nargs= 1 argi=dmft2.def 15) Finished k-point number 16 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 11) Finished k-point number 12 1 with #bands= 408 13) Finished k-point number 14 1 with #bands= 400 10) Finished k-point number 11 1 with #bands= 408 2) Finished k-point number 3 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 33) Finished k-point number 34 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 24) Finished k-point number 25 1 with #bands= 400 9) Finished k-point number 10 1 with #bands= 408 7) Finished k-point number 8 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 53) Finished k-point number 54 1 with #bands= 404 31) Finished k-point number 32 1 with #bands= 400 8) Finished k-point number 9 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 0) Finished k-point number 1 1 with #bands= 400 44) Finished k-point number 45 1 with #bands= 406 12) Finished k-point number 13 1 with #bands= 400 22) Finished k-point number 23 1 with #bands= 408 3) Finished k-point number 4 1 with #bands= 400 40) Finished k-point number 41 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 14) Finished k-point number 15 1 with #bands= 400 45) Finished k-point number 46 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 17) Finished k-point number 18 1 with #bands= 400 34) Finished k-point number 35 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 27) Finished k-point number 28 1 with #bands= 400 21) Finished k-point number 22 1 with #bands= 408 16) Finished k-point number 17 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 67) Finished k-point number 68 1 with #bands= 408 28) Finished k-point number 29 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 23) Finished k-point number 24 1 with #bands= 408 46) Finished k-point number 47 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 41) Finished k-point number 42 1 with #bands= 400 20) Finished k-point number 21 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 39) Finished k-point number 40 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 29) Finished k-point number 30 1 with #bands= 400 65) Finished k-point number 66 1 with #bands= 408 64) Finished k-point number 65 1 with #bands= 402 66) Finished k-point number 67 1 with #bands= 406 70) Finished k-point number 71 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 62) Finished k-point number 63 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 56) Finished k-point number 57 1 with #bands= 406 52) Finished k-point number 53 1 with #bands= 404 58) Finished k-point number 59 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 51) Finished k-point number 52 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.749729921721331 0.749715544382119 0.758646380446846 0.758656241447822 0.759184802625028 0.759198553358453 0.749715487428926 0.749729948413055 0.758656148696744 0.758646447809760 0.759198553344004 0.759184802607904 0.749858392677329 0.749867083355990 0.758795076451355 0.758793673620516 0.759304162367638 0.759293688606600 0.749867037159445 0.749858509362736 0.758793593227173 0.758794951349503 0.759293689418725 0.759304162339753 0.749853357307065 0.749861315805231 0.758790955683969 0.758788721783945 0.759299021555820 0.759288535276217 0.749861298209423 0.749853511331479 0.758788534486495 0.758790980225913 0.759288535206362 0.759299021312190 0.749724010244057 0.749709795457912 0.758641660894264 0.758651740310041 0.759179918867293 0.759193660957772 0.749709865042551 0.749724015206317 0.758651726723441 0.758641583241117 0.759193660886405 0.759179920183900 27) Finished k-point number 28 1 with #bands= 400 0) Finished k-point number 1 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 5) Finished k-point number 6 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 39) Finished k-point number 40 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 31) Finished k-point number 32 1 with #bands= 400 36) Finished k-point number 37 1 with #bands= 402 19) Finished k-point number 20 1 with #bands= 404 38) Finished k-point number 39 1 with #bands= 402 37) Finished k-point number 38 1 with #bands= 404 41) Finished k-point number 42 1 with #bands= 400 30) Finished k-point number 31 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 2) Finished k-point number 3 1 with #bands= 400 33) Finished k-point number 34 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 67) Finished k-point number 68 1 with #bands= 408 6) Finished k-point number 7 1 with #bands= 402 50) Finished k-point number 51 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 9) Finished k-point number 10 1 with #bands= 408 65) Finished k-point number 66 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 66) Finished k-point number 67 1 with #bands= 406 11) Finished k-point number 12 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 45) Finished k-point number 46 1 with #bands= 404 22) Finished k-point number 23 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 34) Finished k-point number 35 1 with #bands= 404 57) Finished k-point number 58 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 54) Finished k-point number 55 1 with #bands= 406 56) Finished k-point number 57 1 with #bands= 406 49) Finished k-point number 50 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 70) Finished k-point number 71 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 71) Finished k-point number 72 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 8.11535166620000 Density= 536.030081390271 536.000000000000 EF 7.84323783408642 Density= 535.892059699294 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.59646740 0.57646740 0.300814E-01 -0.107940 1 0.59210846 0.59646740 -0.521915E-03 0.300814E-01 2 0.59218280 0.59646740 -0.198202E-04 0.300814E-01 3 0.59218573 0.59646740 -0.545720E-08 0.300814E-01 4 0.59218573 0.59646740 -0.227374E-12 0.300814E-01 Absolute convergence of |F(X)|. Difference in EF too large to mix -5.825501476027853E-002 cutoff= 2.9999999E-02 Difference in EF= -0.0582550148 EF set to : 8.0570966514 new EF (no-mixing): 8.0570966514 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.816001 logg= -0.009554 ETOT= -15.868893 -15.884704 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906659 logg= -0.004267 ETOT= -7.940350 -7.947053 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813449 logg= -0.008541 ETOT= -15.877506 -15.890797 4) Finished k-point 5 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=726 DM_nemaxx=632 Density= 5.907146 logg= -0.004454 ETOT= -7.937628 -7.944692 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813315 logg= -0.008533 ETOT= -15.880754 -15.894160 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=632 Density= 5.908000 logg= -0.004775 ETOT= -7.934419 -7.942322 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.813314 logg= -0.008533 ETOT= -15.880707 -15.894114 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=632 Density= 5.906728 logg= -0.004273 ETOT= -7.938778 -7.945428 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813451 logg= -0.008544 ETOT= -15.877513 -15.890810 Density= 11.814290 logg= -0.008909 ETOT= -15.875285 -15.889410 Density= 11.812871 logg= -0.008411 ETOT= -15.885740 -15.899045 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=632 Density= 5.906658 logg= -0.004266 ETOT= -7.940373 -7.947075 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=632 Density= 5.907447 logg= -0.004560 ETOT= -7.935965 -7.943364 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907447 logg= -0.004560 ETOT= -7.935972 -7.943370 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.906437 logg= -0.004207 ETOT= -7.942866 -7.949522 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.905827 logg= -0.003882 ETOT= -7.947411 -7.953261 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906127 logg= -0.004076 ETOT= -7.945261 -7.951656 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906212 logg= -0.004062 ETOT= -7.943099 -7.949406 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814895 logg= -0.009120 ETOT= -15.871976 -15.886766 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906127 logg= -0.004076 ETOT= -7.945268 -7.951663 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814897 logg= -0.009123 ETOT= -15.871904 -15.886701 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906727 logg= -0.004272 ETOT= -7.938753 -7.945401 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812426 logg= -0.008128 ETOT= -15.886263 -15.898885 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 11.812067 logg= -0.008126 ETOT= -15.894871 -15.907563 42) Finished k-point 43 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.811890 logg= -0.007795 ETOT= -15.890163 -15.901940 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906033 logg= -0.004064 ETOT= -7.947417 -7.953768 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 5.905865 logg= -0.003830 ETOT= -7.945726 -7.951440 Density= 5.906254 logg= -0.004050 ETOT= -7.941810 -7.948040 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.952983 logg= -0.001999 ETOT= -3.974669 -3.977736 Density= 5.906214 logg= -0.004065 ETOT= -7.943126 -7.949439 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812500 logg= -0.008098 ETOT= -15.883630 -15.896085 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=632 Density= 5.905974 logg= -0.004016 ETOT= -7.948867 -7.955048 Density= 11.812500 logg= -0.008096 ETOT= -15.883584 -15.896037 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=632 Density= 11.811956 logg= -0.008037 ETOT= -15.897779 -15.910147 Density= 11.812428 logg= -0.008130 ETOT= -15.886258 -15.898886 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 18) Finished k-point 19 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.811809 logg= -0.007890 ETOT= -15.893754 -15.905780 Density= 11.812263 logg= -0.008161 ETOT= -15.890570 -15.903377 Density= 5.905829 logg= -0.003883 ETOT= -7.947423 -7.953273 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812265 logg= -0.008164 ETOT= -15.890558 -15.903369 Density= 2.952917 logg= -0.001946 ETOT= -3.973697 -3.976633 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906253 logg= -0.004048 ETOT= -7.941819 -7.948045 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.811892 logg= -0.007799 ETOT= -15.890128 -15.901912 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.811809 logg= -0.007886 ETOT= -15.893839 -15.905860 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.905906 logg= -0.003944 ETOT= -7.946870 -7.952883 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.952968 logg= -0.001905 ETOT= -3.972374 -3.975204 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 11.812022 logg= -0.007762 ETOT= -15.887960 -15.899626 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.905959 logg= -0.003988 ETOT= -7.949336 -7.955446 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.905960 logg= -0.003991 ETOT= -7.949335 -7.955454 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=622 Density= 5.905866 logg= -0.003831 ETOT= -7.945740 -7.951456 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 2.952933 logg= -0.001915 ETOT= -3.972865 -3.975722 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906016 logg= -0.003883 ETOT= -7.943967 -7.949801 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.905936 logg= -0.003809 ETOT= -7.944737 -7.950399 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.905906 logg= -0.003945 ETOT= -7.946875 -7.952889 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.952971 logg= -0.001907 ETOT= -3.972351 -3.975184 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=626 Density= 5.906018 logg= -0.003886 ETOT= -7.943942 -7.949781 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.952917 logg= -0.001945 ETOT= -3.973706 -3.976639 Density= 5.905948 logg= -0.003901 ETOT= -7.945060 -7.950953 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906212 logg= -0.004119 ETOT= -7.950946 -7.957415 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.905973 logg= -0.004016 ETOT= -7.948865 -7.955046 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.952935 logg= -0.001917 ETOT= -3.972839 -3.975700 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.952983 logg= -0.001998 ETOT= -3.974668 -3.977734 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812258 logg= -0.008176 ETOT= -15.900779 -15.913583 Density= 11.812026 logg= -0.007768 ETOT= -15.887975 -15.899652 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 48) Finished k-point 49 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 2.953106 logg= -0.002060 ETOT= -3.975470 -3.978707 Density= 5.905935 logg= -0.003811 ETOT= -7.944756 -7.950420 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 2.953170 logg= -0.002088 ETOT= -3.975799 -3.979144 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906212 logg= -0.004118 ETOT= -7.950955 -7.957422 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 1.476584 logg= -0.001045 ETOT= -1.987904 -1.989576 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906130 logg= -0.004093 ETOT= -7.950390 -7.956804 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.905950 logg= -0.003904 ETOT= -7.945041 -7.950939 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.811955 logg= -0.008038 ETOT= -15.897747 -15.910118 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=630 Density= 2.953106 logg= -0.002060 ETOT= -3.975460 -3.978695 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Sum of eigenvalues= -9808.30367379576 eV TrLogG= -9816.18533185666 eV Ratio to renormalize= 0.999999977797 rho-rho_expected= 0.000011900552 nargs= 1 argi=dmft2.def 59) Finished k-point number 60 1 with #bands= 408 6) Finished k-point number 7 1 with #bands= 402 60) Finished k-point number 61 1 with #bands= 404 14) Finished k-point number 15 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 24) Finished k-point number 25 1 with #bands= 400 19) Finished k-point number 20 1 with #bands= 404 7) Finished k-point number 8 1 with #bands= 404 10) Finished k-point number 11 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 15) Finished k-point number 16 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 23) Finished k-point number 24 1 with #bands= 408 13) Finished k-point number 14 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 45) Finished k-point number 46 1 with #bands= 404 26) Finished k-point number 27 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 9) Finished k-point number 10 1 with #bands= 408 5) Finished k-point number 6 1 with #bands= 400 8) Finished k-point number 9 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 12) Finished k-point number 13 1 with #bands= 400 40) Finished k-point number 41 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 3) Finished k-point number 4 1 with #bands= 400 70) Finished k-point number 71 1 with #bands= 408 11) Finished k-point number 12 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 30) Finished k-point number 31 1 with #bands= 404 16) Finished k-point number 17 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 20) Finished k-point number 21 1 with #bands= 404 1) Finished k-point number 2 1 with #bands= 400 43) Finished k-point number 44 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 17) Finished k-point number 18 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 22) Finished k-point number 23 1 with #bands= 408 18) Finished k-point number 19 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 29) Finished k-point number 30 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 21) Finished k-point number 22 1 with #bands= 408 42) Finished k-point number 43 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 32) Finished k-point number 33 1 with #bands= 404 64) Finished k-point number 65 1 with #bands= 402 69) Finished k-point number 70 1 with #bands= 408 0) Finished k-point number 1 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 34) Finished k-point number 35 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 66) Finished k-point number 67 1 with #bands= 406 55) Finished k-point number 56 1 with #bands= 404 57) Finished k-point number 58 1 with #bands= 408 53) Finished k-point number 54 1 with #bands= 404 58) Finished k-point number 59 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 48) Finished k-point number 49 1 with #bands= 406 71) Finished k-point number 72 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 56) Finished k-point number 57 1 with #bands= 406 54) Finished k-point number 55 1 with #bands= 406 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.749817765591641 0.749804214612406 0.758740598158635 0.758750312116163 0.759264360843153 0.759278149191362 0.749804226421722 0.749817641907518 0.758750366738668 0.758740658022666 0.759278149199353 0.759264360872058 0.749948219241322 0.749953357905009 0.758890946303291 0.758886728161103 0.759384002988518 0.759373304588582 0.749952992219744 0.749948457000740 0.758886446568790 0.758891214550609 0.759373304861900 0.759384002558373 0.749942277067204 0.749951306004961 0.758886181787828 0.758885455067304 0.759380355197965 0.759369646294878 0.749951243216759 0.749942277729789 0.758885472663294 0.758886306533409 0.759369646894735 0.759380355149254 0.749812964249123 0.749798912308023 0.758738973667173 0.758748150054820 0.759260976696766 0.759274761063377 0.749798768617715 0.749813392518474 0.758747651721425 0.758739098739187 0.759274760711290 0.759260977979378 0) Finished k-point number 1 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 17) Finished k-point number 18 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 15) Finished k-point number 16 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 34) Finished k-point number 35 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 7) Finished k-point number 8 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 38) Finished k-point number 39 1 with #bands= 402 40) Finished k-point number 41 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 44) Finished k-point number 45 1 with #bands= 406 52) Finished k-point number 53 1 with #bands= 404 11) Finished k-point number 12 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 43) Finished k-point number 44 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 21) Finished k-point number 22 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 8) Finished k-point number 9 1 with #bands= 404 63) Finished k-point number 64 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 56) Finished k-point number 57 1 with #bands= 406 65) Finished k-point number 66 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 66) Finished k-point number 67 1 with #bands= 406 57) Finished k-point number 58 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 8.05709665143972 Density= 536.053493117811 536.000000000000 EF 7.78498281932614 Density= 535.928833018419 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.59218573 0.57218573 0.534931E-01 -0.711670E-01 1 0.58360350 0.57218573 0.348409E-02 -0.711670E-01 2 0.58303349 0.57218573 0.116606E-03 -0.711670E-01 3 0.58301384 0.57218573 0.280832E-06 -0.711670E-01 4 0.58301379 0.57218573 0.227374E-10 -0.711670E-01 Absolute convergence of |F(X)|. Difference in EF too large to mix -0.124790587920469 cutoff= 2.9999999E-02 Difference in EF= -0.1247905879 EF set to : 7.9323060635 new EF (no-mixing): 7.9323060635 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 5.906556 logg= -0.003944 ETOT= -7.941210 -7.947653 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813269 logg= -0.007899 ETOT= -15.879219 -15.892359 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 11.815440 logg= -0.008888 ETOT= -15.870827 -15.886742 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.906555 logg= -0.003943 ETOT= -7.941233 -7.947673 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813268 logg= -0.007896 ETOT= -15.879211 -15.892346 Density= 5.906984 logg= -0.004128 ETOT= -7.938523 -7.945607 4) Finished k-point 5 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 11.812703 logg= -0.007767 ETOT= -15.887441 -15.899988 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 11.813109 logg= -0.007887 ETOT= -15.882428 -15.895310 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.905976 logg= -0.003563 ETOT= -7.948124 -7.953621 Density= 5.907255 logg= -0.004232 ETOT= -7.936884 -7.944309 Density= 5.907719 logg= -0.004442 ETOT= -7.935385 -7.943339 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=624 Density= 5.906637 logg= -0.003950 ETOT= -7.939630 -7.946204 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=616 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813110 logg= -0.007887 ETOT= -15.882475 -15.895358 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906636 logg= -0.003949 ETOT= -7.939605 -7.946176 Density= 11.814513 logg= -0.008467 ETOT= -15.873729 -15.888579 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906191 logg= -0.003741 ETOT= -7.943911 -7.949838 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907256 logg= -0.004232 ETOT= -7.936877 -7.944303 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.906353 logg= -0.003885 ETOT= -7.943716 -7.949994 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814510 logg= -0.008463 ETOT= -15.873801 -15.888645 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813966 logg= -0.008257 ETOT= -15.877075 -15.891237 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906119 logg= -0.003756 ETOT= -7.946067 -7.952081 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906120 logg= -0.003755 ETOT= -7.946074 -7.952087 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812387 logg= -0.007489 ETOT= -15.887882 -15.899750 18) Finished k-point 19 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812384 logg= -0.007487 ETOT= -15.887888 -15.899750 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=626 Density= 5.906194 logg= -0.003744 ETOT= -7.943939 -7.949871 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812457 logg= -0.007456 ETOT= -15.885208 -15.896907 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906231 logg= -0.003728 ETOT= -7.942631 -7.948479 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906096 logg= -0.003670 ETOT= -7.950056 -7.956266 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=618 Density= 5.906072 logg= -0.003744 ETOT= -7.948196 -7.954270 Density= 11.812456 logg= -0.007457 ETOT= -15.885255 -15.896957 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906004 logg= -0.003625 ETOT= -7.947613 -7.953319 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812146 logg= -0.007485 ETOT= -15.896429 -15.908573 42) Finished k-point 43 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812041 logg= -0.007156 ETOT= -15.891675 -15.902688 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906231 logg= -0.003729 ETOT= -7.942623 -7.948474 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.953149 logg= -0.001899 ETOT= -3.975845 -3.979273 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906076 logg= -0.003695 ETOT= -7.949609 -7.955743 Density= 5.906095 logg= -0.003667 ETOT= -7.950057 -7.956260 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 11.812250 logg= -0.007520 ETOT= -15.892181 -15.904226 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906003 logg= -0.003625 ETOT= -7.947619 -7.953329 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812128 logg= -0.007123 ETOT= -15.889498 -15.900398 Density= 11.812251 logg= -0.007522 ETOT= -15.892169 -15.904218 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.905979 logg= -0.003564 ETOT= -7.948135 -7.953629 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812006 logg= -0.007250 ETOT= -15.895240 -15.906662 Density= 5.906075 logg= -0.003695 ETOT= -7.949606 -7.955744 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 2.952992 logg= -0.001787 ETOT= -3.974053 -3.976818 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812164 logg= -0.007396 ETOT= -15.899260 -15.911539 Density= 1.476599 logg= -0.000964 ETOT= -1.988096 -1.989874 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812006 logg= -0.007247 ETOT= -15.895325 -15.906733 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906302 logg= -0.003795 ETOT= -7.951695 -7.958553 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 5.905991 logg= -0.003511 ETOT= -7.946452 -7.951783 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812041 logg= -0.007160 ETOT= -15.891641 -15.902661 Density= 5.906029 logg= -0.003490 ETOT= -7.945482 -7.950762 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953050 logg= -0.001838 ETOT= -3.975030 -3.978138 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.952991 logg= -0.001785 ETOT= -3.974063 -3.976816 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.953017 logg= -0.001746 ETOT= -3.972745 -3.975384 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906070 logg= -0.003564 ETOT= -7.944736 -7.950187 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953050 logg= -0.001838 ETOT= -3.975029 -3.978136 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.952998 logg= -0.001756 ETOT= -3.973227 -3.975893 Density= 5.905994 logg= -0.003512 ETOT= -7.946466 -7.951798 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 5.906070 logg= -0.003566 ETOT= -7.944712 -7.950167 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.812449 logg= -0.007531 ETOT= -15.902270 -15.915548 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 5.906024 logg= -0.003581 ETOT= -7.945815 -7.951326 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953201 logg= -0.001926 ETOT= -3.976182 -3.979737 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906032 logg= -0.003492 ETOT= -7.945500 -7.950781 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 11.812162 logg= -0.007396 ETOT= -15.899228 -15.911509 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 2.953018 logg= -0.001747 ETOT= -3.972723 -3.975365 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953150 logg= -0.001899 ETOT= -3.975835 -3.979264 Density= 11.812129 logg= -0.007128 ETOT= -15.889515 -15.900426 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 48) Finished k-point 49 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 2.952998 logg= -0.001757 ETOT= -3.973202 -3.975871 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906025 logg= -0.003584 ETOT= -7.945797 -7.951313 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906302 logg= -0.003795 ETOT= -7.951703 -7.958561 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906223 logg= -0.003770 ETOT= -7.951137 -7.957781 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Sum of eigenvalues= -9809.29188683403 eV TrLogG= -9816.92793550174 eV Ratio to renormalize= 0.999999937267 rho-rho_expected= 0.000033625118 nargs= 1 argi=dmft2.def 67) Finished k-point number 68 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 51) Finished k-point number 52 1 with #bands= 408 7) Finished k-point number 8 1 with #bands= 404 4) Finished k-point number 5 1 with #bands= 398 8) Finished k-point number 9 1 with #bands= 404 10) Finished k-point number 11 1 with #bands= 408 13) Finished k-point number 14 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 70) Finished k-point number 71 1 with #bands= 408 20) Finished k-point number 21 1 with #bands= 404 28) Finished k-point number 29 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 35) Finished k-point number 36 1 with #bands= 408 40) Finished k-point number 41 1 with #bands= 404 2) Finished k-point number 3 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 44) Finished k-point number 45 1 with #bands= 406 31) Finished k-point number 32 1 with #bands= 400 11) Finished k-point number 12 1 with #bands= 408 15) Finished k-point number 16 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 66) Finished k-point number 67 1 with #bands= 406 38) Finished k-point number 39 1 with #bands= 402 18) Finished k-point number 19 1 with #bands= 404 25) Finished k-point number 26 1 with #bands= 400 21) Finished k-point number 22 1 with #bands= 408 65) Finished k-point number 66 1 with #bands= 408 1) Finished k-point number 2 1 with #bands= 400 23) Finished k-point number 24 1 with #bands= 408 14) Finished k-point number 15 1 with #bands= 400 71) Finished k-point number 72 1 with #bands= 408 5) Finished k-point number 6 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 46) Finished k-point number 47 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 34) Finished k-point number 35 1 with #bands= 404 69) Finished k-point number 70 1 with #bands= 408 33) Finished k-point number 34 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 39) Finished k-point number 40 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 41) Finished k-point number 42 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 36) Finished k-point number 37 1 with #bands= 402 0) Finished k-point number 1 1 with #bands= 400 22) Finished k-point number 23 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 42) Finished k-point number 43 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 64) Finished k-point number 65 1 with #bands= 402 68) Finished k-point number 69 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 58) Finished k-point number 59 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 50) Finished k-point number 51 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 53) Finished k-point number 54 1 with #bands= 404 54) Finished k-point number 55 1 with #bands= 406 59) Finished k-point number 60 1 with #bands= 408 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750037434862012 0.750021122150585 0.758978994266782 0.758985749072873 0.759463020939407 0.759476915764919 0.750021249247748 0.750037181532156 0.758986045146384 0.758978853764761 0.759476916367001 0.759463020259679 0.750166606326306 0.750172537274691 0.759126141416735 0.759121474088364 0.759583342291343 0.759572109706564 0.750172899386623 0.750166528910495 0.759121555363488 0.759125788533664 0.759572109857349 0.759583342176649 0.750165906278676 0.750176213154452 0.759123207429106 0.759122601108186 0.759583425399291 0.759572180507519 0.750176174211848 0.750165762008464 0.759122753591558 0.759123217241221 0.759572180500599 0.759583425092319 0.750038353559992 0.750021775507053 0.758978613526242 0.758985367046510 0.759463374636635 0.759477266451352 0.750021937707565 0.750038170240698 0.758985511793820 0.758978428965527 0.759477265918548 0.759463375920092 0) Finished k-point number 1 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 17) Finished k-point number 18 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 14) Finished k-point number 15 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 1) Finished k-point number 2 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 34) Finished k-point number 35 1 with #bands= 404 31) Finished k-point number 32 1 with #bands= 400 43) Finished k-point number 44 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 7) Finished k-point number 8 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 45) Finished k-point number 46 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 33) Finished k-point number 34 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 56) Finished k-point number 57 1 with #bands= 406 62) Finished k-point number 63 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 67) Finished k-point number 68 1 with #bands= 408 35) Finished k-point number 36 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 6) Finished k-point number 7 1 with #bands= 402 51) Finished k-point number 52 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 70) Finished k-point number 71 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 71) Finished k-point number 72 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 11) Finished k-point number 12 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 54) Finished k-point number 55 1 with #bands= 406 49) Finished k-point number 50 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.93230606351925 Density= 536.009065948342 536.000000000000 EF 7.66019223140567 Density= 535.634136813815 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.58301379 0.56301379 0.906595E-02 -0.365863 1 0.58253019 0.56301379 0.648248E-02 -0.365863 2 0.58133783 0.56301379 0.728294E-04 -0.365863 3 0.58132446 0.56301379 0.549963E-06 -0.365863 4 0.58132435 0.56301379 0.443379E-10 -0.365863 Absolute convergence of |F(X)|. Difference in EF= -0.0229859941 EF set to : 7.9093200695 new EF (no-mixing): 7.9093200695 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815278 logg= -0.008939 ETOT= -15.874595 -15.890866 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.906526 logg= -0.003960 ETOT= -7.943062 -7.949613 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906592 logg= -0.003966 ETOT= -7.941488 -7.948171 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906933 logg= -0.004148 ETOT= -7.940388 -7.947586 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813179 logg= -0.007928 ETOT= -15.882926 -15.896279 4) Finished k-point 5 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 Density= 11.813180 logg= -0.007931 ETOT= -15.882934 -15.896293 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.907190 logg= -0.004253 ETOT= -7.938756 -7.946299 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.907638 logg= -0.004468 ETOT= -7.937269 -7.945402 Density= 5.906525 logg= -0.003959 ETOT= -7.943084 -7.949633 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906592 logg= -0.003965 ETOT= -7.941463 -7.948143 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814380 logg= -0.008506 ETOT= -15.877545 -15.892626 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.812690 logg= -0.007795 ETOT= -15.891117 -15.903746 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813049 logg= -0.007918 ETOT= -15.886178 -15.899278 Density= 11.813864 logg= -0.008295 ETOT= -15.880803 -15.895195 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.814382 logg= -0.008509 ETOT= -15.877474 -15.892561 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.907190 logg= -0.004253 ETOT= -7.938750 -7.946293 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906182 logg= -0.003753 ETOT= -7.945748 -7.951711 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906150 logg= -0.003680 ETOT= -7.951852 -7.958245 Density= 11.813049 logg= -0.007919 ETOT= -15.886130 -15.899230 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=622 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906012 logg= -0.003571 ETOT= -7.949930 -7.955542 Density= 5.906346 logg= -0.003899 ETOT= -7.945555 -7.951873 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906136 logg= -0.003767 ETOT= -7.947889 -7.953942 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906136 logg= -0.003767 ETOT= -7.947896 -7.953949 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906185 logg= -0.003756 ETOT= -7.945776 -7.951745 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812410 logg= -0.007479 ETOT= -15.888899 -15.900690 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812366 logg= -0.007510 ETOT= -15.891562 -15.903496 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812409 logg= -0.007481 ETOT= -15.888946 -15.900741 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812226 logg= -0.007507 ETOT= -15.900044 -15.912400 42) Finished k-point 43 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906207 logg= -0.003740 ETOT= -7.944477 -7.950365 Density= 5.906128 logg= -0.003705 ETOT= -7.951407 -7.957674 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906035 logg= -0.003634 ETOT= -7.949424 -7.955232 Density= 5.906112 logg= -0.003755 ETOT= -7.950004 -7.956187 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 2.953009 logg= -0.001791 ETOT= -3.974956 -3.977778 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812369 logg= -0.007513 ETOT= -15.891556 -15.903496 18) Finished k-point 19 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906208 logg= -0.003741 ETOT= -7.944468 -7.950359 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812114 logg= -0.007141 ETOT= -15.893168 -15.904132 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812283 logg= -0.007543 ETOT= -15.895825 -15.907951 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906005 logg= -0.003518 ETOT= -7.948273 -7.953635 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812266 logg= -0.007416 ETOT= -15.902826 -15.915372 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 11.812284 logg= -0.007545 ETOT= -15.895813 -15.907942 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953077 logg= -0.001843 ETOT= -3.975928 -3.979128 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812057 logg= -0.007174 ETOT= -15.895326 -15.906407 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953232 logg= -0.001932 ETOT= -3.977081 -3.980734 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953180 logg= -0.001905 ETOT= -3.976743 -3.980267 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906015 logg= -0.003572 ETOT= -7.949941 -7.955552 Density= 11.812268 logg= -0.007416 ETOT= -15.902857 -15.915403 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=630 Density= 1.476614 logg= -0.000967 ETOT= -1.988545 -1.990372 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812068 logg= -0.007265 ETOT= -15.898945 -15.910555 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906363 logg= -0.003807 ETOT= -7.953491 -7.960540 Density= 11.812571 logg= -0.007554 ETOT= -15.905861 -15.919517 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 5.906029 logg= -0.003498 ETOT= -7.947313 -7.952623 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906034 logg= -0.003634 ETOT= -7.949429 -7.955242 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906149 logg= -0.003677 ETOT= -7.951853 -7.958240 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 11.812057 logg= -0.007178 ETOT= -15.895292 -15.906381 Density= 2.953017 logg= -0.001750 ETOT= -3.973660 -3.976315 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906127 logg= -0.003705 ETOT= -7.951405 -7.957673 Density= 2.953009 logg= -0.001789 ETOT= -3.974966 -3.977777 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.953004 logg= -0.001760 ETOT= -3.974138 -3.976819 Density= 11.812115 logg= -0.007146 ETOT= -15.893185 -15.904160 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 48) Finished k-point 49 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 11.812068 logg= -0.007269 ETOT= -15.898861 -15.910480 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906062 logg= -0.003573 ETOT= -7.946571 -7.952055 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906364 logg= -0.003807 ETOT= -7.953499 -7.960549 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906031 logg= -0.003590 ETOT= -7.947641 -7.953185 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906031 logg= -0.003500 ETOT= -7.947330 -7.952643 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 2.953078 logg= -0.001843 ETOT= -3.975926 -3.979126 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906008 logg= -0.003520 ETOT= -7.948286 -7.953650 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 2.953005 logg= -0.001761 ETOT= -3.974113 -3.976797 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906063 logg= -0.003575 ETOT= -7.946547 -7.952034 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906285 logg= -0.003782 ETOT= -7.952932 -7.959766 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.953181 logg= -0.001905 ETOT= -3.976733 -3.980257 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906032 logg= -0.003593 ETOT= -7.947623 -7.953172 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953018 logg= -0.001751 ETOT= -3.973639 -3.976296 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=626 Sum of eigenvalues= -9811.55310147654 eV TrLogG= -9819.30112221509 eV Ratio to renormalize= 0.999999953138 rho-rho_expected= 0.000025118300 nargs= 1 argi=dmft2.def 49) Finished k-point number 50 1 with #bands= 408 64) Finished k-point number 65 1 with #bands= 402 53) Finished k-point number 54 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 56) Finished k-point number 57 1 with #bands= 406 15) Finished k-point number 16 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 4) Finished k-point number 5 1 with #bands= 398 39) Finished k-point number 40 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 9) Finished k-point number 10 1 with #bands= 408 14) Finished k-point number 15 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 59) Finished k-point number 60 1 with #bands= 408 8) Finished k-point number 9 1 with #bands= 404 31) Finished k-point number 32 1 with #bands= 400 34) Finished k-point number 35 1 with #bands= 404 10) Finished k-point number 11 1 with #bands= 408 35) Finished k-point number 36 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 6) Finished k-point number 7 1 with #bands= 402 47) Finished k-point number 48 1 with #bands= 408 1) Finished k-point number 2 1 with #bands= 400 11) Finished k-point number 12 1 with #bands= 408 17) Finished k-point number 18 1 with #bands= 400 30) Finished k-point number 31 1 with #bands= 404 2) Finished k-point number 3 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 46) Finished k-point number 47 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 3) Finished k-point number 4 1 with #bands= 400 0) Finished k-point number 1 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 23) Finished k-point number 24 1 with #bands= 408 19) Finished k-point number 20 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 12) Finished k-point number 13 1 with #bands= 400 63) Finished k-point number 64 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 26) Finished k-point number 27 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 40) Finished k-point number 41 1 with #bands= 404 22) Finished k-point number 23 1 with #bands= 408 43) Finished k-point number 44 1 with #bands= 404 24) Finished k-point number 25 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 16) Finished k-point number 17 1 with #bands= 400 54) Finished k-point number 55 1 with #bands= 406 36) Finished k-point number 37 1 with #bands= 402 42) Finished k-point number 43 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 37) Finished k-point number 38 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 32) Finished k-point number 33 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 58) Finished k-point number 59 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 66) Finished k-point number 67 1 with #bands= 406 69) Finished k-point number 70 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 57) Finished k-point number 58 1 with #bands= 408 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750443228147504 0.750427579527222 0.759420157680768 0.759428017424312 0.759816934144754 0.759830727537243 0.750427563302036 0.750443431616177 0.759427800813971 0.759420153321437 0.759830727660353 0.759816934145826 0.750570396813010 0.750582512512615 0.759561629439042 0.759563336853800 0.759938305622080 0.759926283845942 0.750582494281328 0.750570661740770 0.759563091706041 0.759561628661118 0.759926283541096 0.759938305699944 0.750578153928694 0.750586000995434 0.759568370430852 0.759564831363993 0.759942862783032 0.759930825022765 0.750585826212954 0.750578168603386 0.759564819527371 0.759568477156606 0.759930824697460 0.759942862527723 0.750450083028658 0.750431603505899 0.759426018241005 0.759430544334660 0.759821770392236 0.759835565887439 0.750431654812918 0.750450083319612 0.759430539454910 0.759426010876478 0.759835565611446 0.759821770745321 0) Finished k-point number 1 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 5) Finished k-point number 6 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 13) Finished k-point number 14 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 37) Finished k-point number 38 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 19) Finished k-point number 20 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 7) Finished k-point number 8 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 46) Finished k-point number 47 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 56) Finished k-point number 57 1 with #bands= 406 48) Finished k-point number 49 1 with #bands= 406 52) Finished k-point number 53 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 11) Finished k-point number 12 1 with #bands= 408 35) Finished k-point number 36 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 71) Finished k-point number 72 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 21) Finished k-point number 22 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.90932006946042 Density= 536.015129417341 536.000000000000 EF 7.63720623734684 Density= 535.279407684562 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.58132435 0.56132436 0.151294E-01 -0.720592 1 0.58091307 0.56132436 0.128715E-01 -0.720592 2 0.57860962 0.58091307 -0.144582E-04 0.128715E-01 3 0.57861220 0.57860962 0.284284E-06 -0.144582E-04 4 0.57861215 0.57860962 0.693490E-11 -0.144582E-04 Absolute convergence of |F(X)|. Difference in EF too large to mix -3.690141979009297E-002 cutoff= 2.9999999E-02 Difference in EF= -0.0369014198 EF set to : 7.8724186497 new EF (no-mixing): 7.8724186497 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815145 logg= -0.009051 ETOT= -15.879405 -15.896206 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.906517 logg= -0.004008 ETOT= -7.945413 -7.952100 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813178 logg= -0.008022 ETOT= -15.887602 -15.901226 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=628 Density= 11.813832 logg= -0.008398 ETOT= -15.885526 -15.900197 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.907165 logg= -0.004305 ETOT= -7.941124 -7.948833 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.906917 logg= -0.004199 ETOT= -7.942749 -7.950087 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906039 logg= -0.003612 ETOT= -7.952236 -7.958086 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906592 logg= -0.004013 ETOT= -7.943827 -7.950645 Density= 11.813179 logg= -0.008024 ETOT= -15.887611 -15.901241 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.907572 logg= -0.004524 ETOT= -7.939674 -7.948073 Density= 5.906516 logg= -0.004007 ETOT= -7.945434 -7.952120 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=616 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813031 logg= -0.008015 ETOT= -15.890878 -15.904251 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.812655 logg= -0.007893 ETOT= -15.895834 -15.908544 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813031 logg= -0.008016 ETOT= -15.890830 -15.904202 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906328 logg= -0.003949 ETOT= -7.947914 -7.954273 Density= 11.814331 logg= -0.008611 ETOT= -15.882281 -15.897699 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.814334 logg= -0.008614 ETOT= -15.882210 -15.897634 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.907166 logg= -0.004306 ETOT= -7.941118 -7.948828 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.906126 logg= -0.003814 ETOT= -7.950245 -7.956327 Density= 5.906591 logg= -0.004012 ETOT= -7.943801 -7.950616 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906125 logg= -0.003814 ETOT= -7.950237 -7.956320 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906184 logg= -0.003798 ETOT= -7.948082 -7.954071 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906217 logg= -0.003782 ETOT= -7.946802 -7.952773 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812428 logg= -0.007567 ETOT= -15.893593 -15.905549 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906186 logg= -0.003800 ETOT= -7.948110 -7.954105 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812429 logg= -0.007565 ETOT= -15.893548 -15.905500 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812263 logg= -0.007638 ETOT= -15.900509 -15.912724 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812369 logg= -0.007599 ETOT= -15.896229 -15.908219 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=626 Density= 11.812372 logg= -0.007602 ETOT= -15.896223 -15.908218 Density= 11.812262 logg= -0.007637 ETOT= -15.900521 -15.912731 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906100 logg= -0.003802 ETOT= -7.952355 -7.958679 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906048 logg= -0.003677 ETOT= -7.951745 -7.957690 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906217 logg= -0.003784 ETOT= -7.946793 -7.952766 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.953211 logg= -0.001958 ETOT= -3.978275 -3.982069 Density= 5.906164 logg= -0.003725 ETOT= -7.954178 -7.960839 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=622 Density= 11.812161 logg= -0.007221 ETOT= -15.897786 -15.908788 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812094 logg= -0.007351 ETOT= -15.903562 -15.915446 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906042 logg= -0.003613 ETOT= -7.952247 -7.958099 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812094 logg= -0.007354 ETOT= -15.903503 -15.915396 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906163 logg= -0.003721 ETOT= -7.954179 -7.960834 Density= 11.812203 logg= -0.007601 ETOT= -15.904746 -15.917382 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 1.476604 logg= -0.000980 ETOT= -1.989142 -1.991039 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953023 logg= -0.001811 ETOT= -3.976110 -3.979045 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906131 logg= -0.003751 ETOT= -7.953745 -7.960255 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812274 logg= -0.007508 ETOT= -15.907530 -15.920568 Density= 5.906130 logg= -0.003751 ETOT= -7.953743 -7.960254 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812096 logg= -0.007256 ETOT= -15.899950 -15.911110 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812272 logg= -0.007508 ETOT= -15.907500 -15.920537 Density= 5.906345 logg= -0.003857 ETOT= -7.955854 -7.963182 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 11.812161 logg= -0.007226 ETOT= -15.897803 -15.908816 48) Finished k-point 49 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 2.953023 logg= -0.001810 ETOT= -3.976119 -3.979051 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906036 logg= -0.003557 ETOT= -7.950573 -7.955955 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953171 logg= -0.001929 ETOT= -3.977925 -3.981588 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953084 logg= -0.001866 ETOT= -3.977092 -3.980425 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906047 logg= -0.003677 ETOT= -7.951750 -7.957701 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 5.906052 logg= -0.003634 ETOT= -7.949935 -7.955518 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.812551 logg= -0.007651 ETOT= -15.910570 -15.924775 Density= 2.953020 logg= -0.001779 ETOT= -3.975288 -3.977979 Density= 11.812096 logg= -0.007260 ETOT= -15.899915 -15.911093 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906061 logg= -0.003536 ETOT= -7.949612 -7.954942 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953033 logg= -0.001769 ETOT= -3.974810 -3.977475 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953084 logg= -0.001865 ETOT= -3.977090 -3.980423 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906086 logg= -0.003612 ETOT= -7.948880 -7.954382 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906051 logg= -0.003631 ETOT= -7.949953 -7.955531 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906039 logg= -0.003559 ETOT= -7.950586 -7.955970 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 2.953021 logg= -0.001781 ETOT= -3.975263 -3.977957 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906063 logg= -0.003538 ETOT= -7.949629 -7.954962 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 2.953034 logg= -0.001770 ETOT= -3.974788 -3.977455 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953171 logg= -0.001929 ETOT= -3.977915 -3.981579 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906346 logg= -0.003857 ETOT= -7.955863 -7.963191 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906086 logg= -0.003615 ETOT= -7.948856 -7.954362 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906274 logg= -0.003830 ETOT= -7.955288 -7.962396 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Sum of eigenvalues= -9814.43882227677 eV TrLogG= -9822.34219820205 eV Ratio to renormalize= 0.999999926508 rho-rho_expected= 0.000039391891 nargs= 1 argi=dmft2.def 69) Finished k-point number 70 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 31) Finished k-point number 32 1 with #bands= 400 67) Finished k-point number 68 1 with #bands= 408 1) Finished k-point number 2 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 11) Finished k-point number 12 1 with #bands= 408 7) Finished k-point number 8 1 with #bands= 404 13) Finished k-point number 14 1 with #bands= 400 36) Finished k-point number 37 1 with #bands= 402 49) Finished k-point number 50 1 with #bands= 408 32) Finished k-point number 33 1 with #bands= 404 14) Finished k-point number 15 1 with #bands= 400 19) Finished k-point number 20 1 with #bands= 404 3) Finished k-point number 4 1 with #bands= 400 9) Finished k-point number 10 1 with #bands= 408 29) Finished k-point number 30 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 40) Finished k-point number 41 1 with #bands= 404 16) Finished k-point number 17 1 with #bands= 400 33) Finished k-point number 34 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 20) Finished k-point number 21 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 27) Finished k-point number 28 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 0) Finished k-point number 1 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 34) Finished k-point number 35 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 15) Finished k-point number 16 1 with #bands= 400 47) Finished k-point number 48 1 with #bands= 408 6) Finished k-point number 7 1 with #bands= 402 26) Finished k-point number 27 1 with #bands= 400 43) Finished k-point number 44 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 38) Finished k-point number 39 1 with #bands= 402 64) Finished k-point number 65 1 with #bands= 402 39) Finished k-point number 40 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 21) Finished k-point number 22 1 with #bands= 408 18) Finished k-point number 19 1 with #bands= 404 22) Finished k-point number 23 1 with #bands= 408 46) Finished k-point number 47 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 25) Finished k-point number 26 1 with #bands= 400 35) Finished k-point number 36 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 65) Finished k-point number 66 1 with #bands= 408 53) Finished k-point number 54 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 56) Finished k-point number 57 1 with #bands= 406 55) Finished k-point number 56 1 with #bands= 404 57) Finished k-point number 58 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 52) Finished k-point number 53 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 63) Finished k-point number 64 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 58) Finished k-point number 59 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750235070891188 0.750221859036261 0.759224593842897 0.759235007777383 0.759605354398204 0.759618704306256 0.750221844331464 0.750235086303070 0.759234988109991 0.759224668095609 0.759618704263798 0.759605354165151 0.750363216240570 0.750370154939024 0.759373634874737 0.759370700618792 0.759725817904796 0.759714731483552 0.750369939782514 0.750363371928436 0.759370580557009 0.759373845830601 0.759714731587693 0.759725817911700 0.750362560994759 0.750371484494390 0.759372116521080 0.759371030293901 0.759725402084497 0.759714303222081 0.750371424379189 0.750362585263856 0.759371010906489 0.759372197062550 0.759714303066573 0.759725402100315 0.750234613728867 0.750221904704228 0.759224187023897 0.759234679966801 0.759605227435511 0.759618573080166 0.750221709517800 0.750234818779701 0.759234452720171 0.759224382277993 0.759618572112713 0.759605228107713 0) Finished k-point number 1 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 27) Finished k-point number 28 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 12) Finished k-point number 13 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 45) Finished k-point number 46 1 with #bands= 404 38) Finished k-point number 39 1 with #bands= 402 66) Finished k-point number 67 1 with #bands= 406 34) Finished k-point number 35 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 7) Finished k-point number 8 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 42) Finished k-point number 43 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 11) Finished k-point number 12 1 with #bands= 408 65) Finished k-point number 66 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 44) Finished k-point number 45 1 with #bands= 406 35) Finished k-point number 36 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 46) Finished k-point number 47 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 67) Finished k-point number 68 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 57) Finished k-point number 58 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 70) Finished k-point number 71 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 69) Finished k-point number 70 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 51) Finished k-point number 52 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 55) Finished k-point number 56 1 with #bands= 404 63) Finished k-point number 64 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.87241864967033 Density= 536.005251958415 536.000000000000 EF 7.60030481755675 Density= 534.760523565875 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.57861215 0.55861215 0.525196E-02 -1.23948 1 0.57852776 0.55861215 0.476992E-02 -1.23948 2 0.57769592 0.57852776 -0.219694E-04 0.476992E-02 3 0.57769974 0.57769592 0.181123E-06 -0.219694E-04 4 0.57769971 0.57769592 0.750333E-11 -0.219694E-04 Absolute convergence of |F(X)|. Difference in EF= -0.0124144330 EF set to : 7.8600042167 new EF (no-mixing): 7.8600042167 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815116 logg= -0.008839 ETOT= -15.872095 -15.888901 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 5.906591 logg= -0.003910 ETOT= -7.940153 -7.946925 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 5.906518 logg= -0.003905 ETOT= -7.941737 -7.948378 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813178 logg= -0.007819 ETOT= -15.880262 -15.893800 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906590 logg= -0.003909 ETOT= -7.940127 -7.946896 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906916 logg= -0.004095 ETOT= -7.939080 -7.946373 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906040 logg= -0.003510 ETOT= -7.948557 -7.954378 Density= 5.906517 logg= -0.003904 ETOT= -7.941759 -7.948398 Density= 11.813176 logg= -0.007816 ETOT= -15.880253 -15.893785 Density= 11.813831 logg= -0.008190 ETOT= -15.878187 -15.892769 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.812662 logg= -0.007688 ETOT= -15.888481 -15.901056 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.814325 logg= -0.008406 ETOT= -15.874882 -15.890285 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813034 logg= -0.007809 ETOT= -15.883527 -15.896807 Density= 5.907161 logg= -0.004201 ETOT= -7.937460 -7.945159 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.906187 logg= -0.003695 ETOT= -7.944400 -7.950303 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907558 logg= -0.004418 ETOT= -7.936018 -7.944420 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.813033 logg= -0.007810 ETOT= -15.883479 -15.896759 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906162 logg= -0.003622 ETOT= -7.950506 -7.957149 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=622 Density= 11.814323 logg= -0.008402 ETOT= -15.874953 -15.890350 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906332 logg= -0.003846 ETOT= -7.944237 -7.950530 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907161 logg= -0.004202 ETOT= -7.937454 -7.945154 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906130 logg= -0.003711 ETOT= -7.946567 -7.952564 Density= 5.906129 logg= -0.003712 ETOT= -7.946559 -7.952557 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906103 logg= -0.003699 ETOT= -7.948680 -7.954949 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812435 logg= -0.007360 ETOT= -15.886175 -15.898005 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906220 logg= -0.003682 ETOT= -7.943107 -7.949022 Density= 11.812434 logg= -0.007362 ETOT= -15.886221 -15.898053 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906189 logg= -0.003698 ETOT= -7.944428 -7.950337 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906220 logg= -0.003680 ETOT= -7.943116 -7.949028 Density= 2.953166 logg= -0.001877 ETOT= -3.976093 -3.979749 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812375 logg= -0.007395 ETOT= -15.888866 -15.900686 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906042 logg= -0.003511 ETOT= -7.948568 -7.954392 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812208 logg= -0.007396 ETOT= -15.897395 -15.909922 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812378 logg= -0.007397 ETOT= -15.888859 -15.900684 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906037 logg= -0.003456 ETOT= -7.946889 -7.952178 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812270 logg= -0.007434 ETOT= -15.893153 -15.905213 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812101 logg= -0.007052 ETOT= -15.892580 -15.903578 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906130 logg= -0.003648 ETOT= -7.950072 -7.956559 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812269 logg= -0.007432 ETOT= -15.893165 -15.905218 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812273 logg= -0.007302 ETOT= -15.900184 -15.913176 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=630 Density= 2.953023 logg= -0.001760 ETOT= -3.974270 -3.977191 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906160 logg= -0.003618 ETOT= -7.950507 -7.957144 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812102 logg= -0.007056 ETOT= -15.892546 -15.903563 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906050 logg= -0.003575 ETOT= -7.948066 -7.953955 Density= 11.812166 logg= -0.007017 ETOT= -15.890409 -15.901211 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906129 logg= -0.003648 ETOT= -7.950069 -7.956557 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812098 logg= -0.007147 ETOT= -15.896204 -15.907976 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953023 logg= -0.001758 ETOT= -3.974279 -3.977197 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=622 Density= 11.812271 logg= -0.007302 ETOT= -15.900153 -15.913144 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.906061 logg= -0.003435 ETOT= -7.945925 -7.951160 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953083 logg= -0.001814 ETOT= -3.975256 -3.978580 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 5.906335 logg= -0.003752 ETOT= -7.952190 -7.959504 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906089 logg= -0.003511 ETOT= -7.945191 -7.950593 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953020 logg= -0.001728 ETOT= -3.973446 -3.976090 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953033 logg= -0.001718 ETOT= -3.972967 -3.975584 Density= 5.906049 logg= -0.003575 ETOT= -7.948072 -7.953966 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 1.476600 logg= -0.000954 ETOT= -1.988227 -1.990121 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953203 logg= -0.001906 ETOT= -3.976445 -3.980232 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812098 logg= -0.007150 ETOT= -15.896145 -15.907926 Density= 2.953034 logg= -0.001720 ETOT= -3.972945 -3.975564 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906040 logg= -0.003457 ETOT= -7.946902 -7.952192 Density= 2.953083 logg= -0.001814 ETOT= -3.975254 -3.978578 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906054 logg= -0.003529 ETOT= -7.946268 -7.951765 Density= 5.906064 logg= -0.003437 ETOT= -7.945943 -7.951179 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 11.812539 logg= -0.007442 ETOT= -15.903235 -15.917408 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 2.953166 logg= -0.001877 ETOT= -3.976083 -3.979740 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906089 logg= -0.003513 ETOT= -7.945167 -7.950573 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.812167 logg= -0.007023 ETOT= -15.890426 -15.901240 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 5.906268 logg= -0.003726 ETOT= -7.951620 -7.958712 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=622 Density= 5.906055 logg= -0.003532 ETOT= -7.946250 -7.951753 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906336 logg= -0.003752 ETOT= -7.952198 -7.959513 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.953021 logg= -0.001730 ETOT= -3.973420 -3.976069 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Sum of eigenvalues= -9809.89924245555 eV TrLogG= -9817.73702201120 eV Ratio to renormalize= 0.999999943390 rho-rho_expected= 0.000030342976 nargs= 1 argi=dmft2.def 10) Finished k-point number 11 1 with #bands= 408 15) Finished k-point number 16 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 5) Finished k-point number 6 1 with #bands= 400 51) Finished k-point number 52 1 with #bands= 408 12) Finished k-point number 13 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 63) Finished k-point number 64 1 with #bands= 408 13) Finished k-point number 14 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 39) Finished k-point number 40 1 with #bands= 400 55) Finished k-point number 56 1 with #bands= 404 17) Finished k-point number 18 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 9) Finished k-point number 10 1 with #bands= 408 8) Finished k-point number 9 1 with #bands= 404 22) Finished k-point number 23 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 31) Finished k-point number 32 1 with #bands= 400 59) Finished k-point number 60 1 with #bands= 408 28) Finished k-point number 29 1 with #bands= 400 32) Finished k-point number 33 1 with #bands= 404 11) Finished k-point number 12 1 with #bands= 408 30) Finished k-point number 31 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 29) Finished k-point number 30 1 with #bands= 400 20) Finished k-point number 21 1 with #bands= 404 2) Finished k-point number 3 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 71) Finished k-point number 72 1 with #bands= 408 25) Finished k-point number 26 1 with #bands= 400 21) Finished k-point number 22 1 with #bands= 408 27) Finished k-point number 28 1 with #bands= 400 58) Finished k-point number 59 1 with #bands= 408 19) Finished k-point number 20 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 26) Finished k-point number 27 1 with #bands= 400 36) Finished k-point number 37 1 with #bands= 402 18) Finished k-point number 19 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 0) Finished k-point number 1 1 with #bands= 400 56) Finished k-point number 57 1 with #bands= 406 34) Finished k-point number 35 1 with #bands= 404 69) Finished k-point number 70 1 with #bands= 408 41) Finished k-point number 42 1 with #bands= 400 35) Finished k-point number 36 1 with #bands= 408 16) Finished k-point number 17 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 70) Finished k-point number 71 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 44) Finished k-point number 45 1 with #bands= 406 66) Finished k-point number 67 1 with #bands= 406 54) Finished k-point number 55 1 with #bands= 406 67) Finished k-point number 68 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 65) Finished k-point number 66 1 with #bands= 408 53) Finished k-point number 54 1 with #bands= 404 64) Finished k-point number 65 1 with #bands= 402 57) Finished k-point number 58 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750200748528690 0.750183550840327 0.759195663962390 0.759201891840414 0.759570862662985 0.759584217720413 0.750183680097707 0.750200468185231 0.759202122674481 0.759195569532345 0.759584217673436 0.759570862730855 0.750327409865132 0.750336038078825 0.759340200895940 0.759338832467711 0.759691341904303 0.759680072501971 0.750336013894034 0.750327565903068 0.759338716146750 0.759340235827065 0.759680072601446 0.759691342161403 0.750331401137088 0.750338141993522 0.759343422533403 0.759340518949242 0.759693843357060 0.759682559277537 0.750338281177528 0.750330970882529 0.759340926386845 0.759343293992576 0.759682559290588 0.759693843509073 0.750202258982124 0.750188376873938 0.759196185760493 0.759205411177100 0.759573647311222 0.759586999803145 0.750188403959462 0.750202264123957 0.759205401578976 0.759196196413577 0.759586999377590 0.759573648145527 0) Finished k-point number 1 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 27) Finished k-point number 28 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 38) Finished k-point number 39 1 with #bands= 402 12) Finished k-point number 13 1 with #bands= 400 42) Finished k-point number 43 1 with #bands= 404 2) Finished k-point number 3 1 with #bands= 400 19) Finished k-point number 20 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 7) Finished k-point number 8 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 37) Finished k-point number 38 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 8) Finished k-point number 9 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 11) Finished k-point number 12 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 64) Finished k-point number 65 1 with #bands= 402 9) Finished k-point number 10 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 44) Finished k-point number 45 1 with #bands= 406 35) Finished k-point number 36 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 69) Finished k-point number 70 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 71) Finished k-point number 72 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 65) Finished k-point number 66 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 67) Finished k-point number 68 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 61) Finished k-point number 62 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.86000421669959 Density= 535.985773547026 536.000000000000 EF 8.13211804881317 Density= 536.099415861295 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.59769971 0.57769971 0.994159E-01 -0.142265E-01 1 0.58769971 0.57769972 0.414063E-01 -0.142265E-01 2 0.58269972 0.57769995 0.139276E-01 -0.142265E-01 3 0.58021083 0.57769995 0.107661E-03 -0.142265E-01 4 0.58019170 0.57769995 0.341013E-06 -0.142265E-01 5 0.58019164 0.57769995 0.920863E-11 -0.142265E-01 Absolute convergence of |F(X)|. Difference in EF too large to mix 3.390448165011783E-002 cutoff= 2.9999999E-02 Difference in EF= 0.0339044817 EF set to : 7.8939086983 new EF (no-mixing): 7.8939086983 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815342 logg= -0.009528 ETOT= -15.871118 -15.888276 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.906530 logg= -0.004245 ETOT= -7.941306 -7.948222 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906004 logg= -0.003847 ETOT= -7.948149 -7.954138 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.907214 logg= -0.004544 ETOT= -7.937007 -7.944929 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.813185 logg= -0.008497 ETOT= -15.879401 -15.893483 Density= 5.906529 logg= -0.004245 ETOT= -7.941327 -7.948242 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813186 logg= -0.008500 ETOT= -15.879410 -15.893497 Density= 5.906595 logg= -0.004250 ETOT= -7.939701 -7.946745 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813057 logg= -0.008490 ETOT= -15.882665 -15.896494 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906596 logg= -0.004251 ETOT= -7.939727 -7.946774 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812692 logg= -0.008366 ETOT= -15.887611 -15.900859 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906951 logg= -0.004437 ETOT= -7.938636 -7.946206 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906176 logg= -0.004034 ETOT= -7.943980 -7.950243 Density= 5.907670 logg= -0.004762 ETOT= -7.935530 -7.944107 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814428 logg= -0.009089 ETOT= -15.874047 -15.889889 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.814431 logg= -0.009092 ETOT= -15.873976 -15.889825 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813057 logg= -0.008490 ETOT= -15.882616 -15.896446 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813900 logg= -0.008874 ETOT= -15.877300 -15.892436 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906131 logg= -0.004050 ETOT= -7.946130 -7.952492 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906151 logg= -0.003958 ETOT= -7.950083 -7.956891 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=622 Density= 5.906347 logg= -0.004185 ETOT= -7.943802 -7.950430 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906131 logg= -0.004049 ETOT= -7.946138 -7.952499 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907214 logg= -0.004545 ETOT= -7.937001 -7.944924 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906108 logg= -0.004036 ETOT= -7.948247 -7.954790 Density= 5.906179 logg= -0.004037 ETOT= -7.944008 -7.950277 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812355 logg= -0.008072 ETOT= -15.888025 -15.900560 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812398 logg= -0.008038 ETOT= -15.885345 -15.897763 Density= 11.812357 logg= -0.008075 ETOT= -15.888018 -15.900559 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906027 logg= -0.003912 ETOT= -7.947651 -7.953811 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906202 logg= -0.004019 ETOT= -7.942701 -7.948901 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.953234 logg= -0.002074 ETOT= -3.976211 -3.980083 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953006 logg= -0.001929 ETOT= -3.974066 -3.977073 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812036 logg= -0.007728 ETOT= -15.891763 -15.903446 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812397 logg= -0.008040 ETOT= -15.885391 -15.897814 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812274 logg= -0.008110 ETOT= -15.892295 -15.905047 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812036 logg= -0.007732 ETOT= -15.891729 -15.903423 Density= 5.906202 logg= -0.004021 ETOT= -7.942692 -7.948895 Density= 5.906007 logg= -0.003848 ETOT= -7.948160 -7.954151 Density= 11.812218 logg= -0.008070 ETOT= -15.896530 -15.909604 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906369 logg= -0.004089 ETOT= -7.951739 -7.959221 Density= 11.812272 logg= -0.008108 ETOT= -15.892308 -15.905055 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812052 logg= -0.007825 ETOT= -15.895315 -15.907638 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906127 logg= -0.003985 ETOT= -7.949644 -7.956303 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906026 logg= -0.003912 ETOT= -7.947656 -7.953822 Density= 11.812094 logg= -0.007694 ETOT= -15.889597 -15.901147 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953183 logg= -0.002045 ETOT= -3.975867 -3.979608 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906150 logg= -0.003955 ETOT= -7.950084 -7.956886 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 11.812095 logg= -0.007699 ETOT= -15.889613 -15.901174 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 2.953078 logg= -0.001982 ETOT= -3.975044 -3.978451 Density= 5.906126 logg= -0.003985 ETOT= -7.949641 -7.956302 Density= 11.812052 logg= -0.007821 ETOT= -15.895373 -15.907688 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953010 logg= -0.001887 ETOT= -3.972767 -3.975572 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 11.812265 logg= -0.007975 ETOT= -15.899329 -15.912664 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=630 Density= 5.905992 logg= -0.003793 ETOT= -7.946487 -7.952151 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 1.476616 logg= -0.001038 ETOT= -1.988110 -1.990046 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953078 logg= -0.001982 ETOT= -3.975042 -3.978449 Density= 2.953005 logg= -0.001927 ETOT= -3.974075 -3.977076 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906052 logg= -0.003849 ETOT= -7.944786 -7.950562 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.952998 logg= -0.001897 ETOT= -3.973245 -3.976076 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 11.812264 logg= -0.007975 ETOT= -15.899298 -15.912632 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.906053 logg= -0.003851 ETOT= -7.944761 -7.950541 Density= 5.906021 logg= -0.003867 ETOT= -7.945860 -7.951704 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.905995 logg= -0.003795 ETOT= -7.946500 -7.952165 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 5.906018 logg= -0.003775 ETOT= -7.945543 -7.951156 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 11.812580 logg= -0.008116 ETOT= -15.902349 -15.916857 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 5.906289 logg= -0.004063 ETOT= -7.951177 -7.958436 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906369 logg= -0.004089 ETOT= -7.951748 -7.959230 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906016 logg= -0.003773 ETOT= -7.945525 -7.951136 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953011 logg= -0.001889 ETOT= -3.972744 -3.975552 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953184 logg= -0.002046 ETOT= -3.975857 -3.979598 Density= 2.952999 logg= -0.001899 ETOT= -3.973219 -3.976055 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906022 logg= -0.003870 ETOT= -7.945841 -7.951690 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Sum of eigenvalues= -9809.37234627577 eV TrLogG= -9817.55282468492 eV Ratio to renormalize= 0.999999969746 rho-rho_expected= 0.000016216245 nargs= 1 argi=dmft2.def 63) Finished k-point number 64 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 4) Finished k-point number 5 1 with #bands= 398 12) Finished k-point number 13 1 with #bands= 400 9) Finished k-point number 10 1 with #bands= 408 5) Finished k-point number 6 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 11) Finished k-point number 12 1 with #bands= 408 6) Finished k-point number 7 1 with #bands= 402 31) Finished k-point number 32 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 29) Finished k-point number 30 1 with #bands= 400 8) Finished k-point number 9 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 16) Finished k-point number 17 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 30) Finished k-point number 31 1 with #bands= 404 39) Finished k-point number 40 1 with #bands= 400 19) Finished k-point number 20 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 34) Finished k-point number 35 1 with #bands= 404 26) Finished k-point number 27 1 with #bands= 400 40) Finished k-point number 41 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 3) Finished k-point number 4 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 21) Finished k-point number 22 1 with #bands= 408 7) Finished k-point number 8 1 with #bands= 404 25) Finished k-point number 26 1 with #bands= 400 10) Finished k-point number 11 1 with #bands= 408 36) Finished k-point number 37 1 with #bands= 402 23) Finished k-point number 24 1 with #bands= 408 38) Finished k-point number 39 1 with #bands= 402 43) Finished k-point number 44 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 0) Finished k-point number 1 1 with #bands= 400 33) Finished k-point number 34 1 with #bands= 404 24) Finished k-point number 25 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 68) Finished k-point number 69 1 with #bands= 408 28) Finished k-point number 29 1 with #bands= 400 22) Finished k-point number 23 1 with #bands= 408 17) Finished k-point number 18 1 with #bands= 400 20) Finished k-point number 21 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 18) Finished k-point number 19 1 with #bands= 404 41) Finished k-point number 42 1 with #bands= 400 32) Finished k-point number 33 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 71) Finished k-point number 72 1 with #bands= 408 66) Finished k-point number 67 1 with #bands= 406 58) Finished k-point number 59 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 64) Finished k-point number 65 1 with #bands= 402 55) Finished k-point number 56 1 with #bands= 404 70) Finished k-point number 71 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 53) Finished k-point number 54 1 with #bands= 404 57) Finished k-point number 58 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750216441822576 0.750198325495807 0.759208169761994 0.759212632442193 0.759586467165904 0.759599762927712 0.750198455065346 0.750216388300159 0.759212655436257 0.759207982541103 0.759599763321540 0.759586467050913 0.750341841616137 0.750353280297245 0.759349923462682 0.759351482064799 0.759706844599284 0.759695765710937 0.750353387203174 0.750341698094370 0.759351583443732 0.759349809619448 0.759695765738882 0.759706844276303 0.750343584789562 0.750352025465827 0.759352178754359 0.759350654917160 0.759707291718522 0.759696194334545 0.750351894070368 0.750343593019035 0.759350663955176 0.759352235753408 0.759696194066357 0.759707291415929 0.750216094285679 0.750199103629120 0.759207661644125 0.759213764681252 0.759587199128856 0.759600492345767 0.750199124345131 0.750215806318732 0.759213991483688 0.759207635420092 0.759600491823608 0.759587200494323 0) Finished k-point number 1 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 25) Finished k-point number 26 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 16) Finished k-point number 17 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 2) Finished k-point number 3 1 with #bands= 400 34) Finished k-point number 35 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 37) Finished k-point number 38 1 with #bands= 404 12) Finished k-point number 13 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 33) Finished k-point number 34 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 50) Finished k-point number 51 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 30) Finished k-point number 31 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 46) Finished k-point number 47 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 11) Finished k-point number 12 1 with #bands= 408 44) Finished k-point number 45 1 with #bands= 406 52) Finished k-point number 53 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 9) Finished k-point number 10 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 22) Finished k-point number 23 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 71) Finished k-point number 72 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 10) Finished k-point number 11 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 70) Finished k-point number 71 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 53) Finished k-point number 54 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.89390869834970 Density= 536.000486521930 536.000000000000 EF 7.62179486623612 Density= 535.030519794090 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.58019164 0.56019164 0.486522E-03 -0.969480 1 0.58018161 0.56019164 0.429216E-03 -0.969480 2 0.58010650 0.58018161 -0.328365E-07 0.429216E-03 3 0.58010651 0.58010650 0.150067E-10 -0.328365E-07 Absolute convergence of |F(X)|. Difference in EF= -0.0011582528 EF set to : 7.8927504455 new EF (no-mixing): 7.8927504455 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815330 logg= -0.009312 ETOT= -15.872799 -15.889686 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.906535 logg= -0.004137 ETOT= -7.942133 -7.948919 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906005 logg= -0.003739 ETOT= -7.948979 -7.954839 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=626 Density= 5.906610 logg= -0.004142 ETOT= -7.940549 -7.947465 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813214 logg= -0.008279 ETOT= -15.881046 -15.894865 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 Density= 11.813068 logg= -0.008272 ETOT= -15.884320 -15.897888 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.814439 logg= -0.008871 ETOT= -15.875710 -15.891285 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906956 logg= -0.004328 ETOT= -7.939467 -7.946904 Density= 5.906609 logg= -0.004141 ETOT= -7.940523 -7.947436 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812681 logg= -0.008150 ETOT= -15.889280 -15.902269 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 5.907219 logg= -0.004436 ETOT= -7.937838 -7.945627 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.813216 logg= -0.008282 ETOT= -15.881055 -15.894880 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.907664 logg= -0.004654 ETOT= -7.936370 -7.944812 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=618 Density= 11.813911 logg= -0.008657 ETOT= -15.878961 -15.893831 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.814442 logg= -0.008875 ETOT= -15.875639 -15.891220 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813068 logg= -0.008273 ETOT= -15.884272 -15.897840 Density= 5.906142 logg= -0.003852 ETOT= -7.950921 -7.957599 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=620 Density= 5.907220 logg= -0.004436 ETOT= -7.937832 -7.945622 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906181 logg= -0.003925 ETOT= -7.944806 -7.950941 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906534 logg= -0.004136 ETOT= -7.942155 -7.948938 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906341 logg= -0.004077 ETOT= -7.944636 -7.951135 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906216 logg= -0.003910 ETOT= -7.943522 -7.949592 Density= 5.906122 logg= -0.003941 ETOT= -7.946974 -7.953206 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812255 logg= -0.007894 ETOT= -15.893968 -15.906461 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906121 logg= -0.003942 ETOT= -7.946966 -7.953199 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906183 logg= -0.003928 ETOT= -7.944834 -7.950975 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906091 logg= -0.003929 ETOT= -7.949090 -7.955501 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.953006 logg= -0.001875 ETOT= -3.974481 -3.977424 Density= 5.906113 logg= -0.003878 ETOT= -7.950484 -7.957013 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 11.812367 logg= -0.007857 ETOT= -15.889672 -15.901956 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906008 logg= -0.003740 ETOT= -7.948990 -7.954851 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812364 logg= -0.007855 ETOT= -15.889678 -15.901956 Density= 5.906023 logg= -0.003804 ETOT= -7.948483 -7.954515 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.905999 logg= -0.003685 ETOT= -7.947312 -7.952847 Density= 11.812425 logg= -0.007821 ETOT= -15.887032 -15.899198 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812426 logg= -0.007819 ETOT= -15.886987 -15.899146 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906347 logg= -0.003983 ETOT= -7.952586 -7.959937 Density= 5.906140 logg= -0.003848 ETOT= -7.950922 -7.957593 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 1.476608 logg= -0.001011 ETOT= -1.988323 -1.990226 Density= 5.906216 logg= -0.003911 ETOT= -7.943513 -7.949587 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812184 logg= -0.007856 ETOT= -15.898214 -15.911028 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812254 logg= -0.007892 ETOT= -15.893980 -15.906469 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812047 logg= -0.007514 ETOT= -15.893380 -15.904818 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812045 logg= -0.007606 ETOT= -15.897038 -15.909095 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812238 logg= -0.007762 ETOT= -15.901010 -15.914084 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 11.812045 logg= -0.007609 ETOT= -15.896980 -15.909045 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953005 logg= -0.001873 ETOT= -3.974490 -3.977427 Density= 11.812047 logg= -0.007510 ETOT= -15.893414 -15.904841 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.953073 logg= -0.001929 ETOT= -3.975463 -3.978805 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953172 logg= -0.001993 ETOT= -3.976291 -3.979965 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953220 logg= -0.002021 ETOT= -3.976637 -3.980442 Density= 2.953015 logg= -0.001833 ETOT= -3.973178 -3.975919 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906023 logg= -0.003805 ETOT= -7.948489 -7.954525 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 5.906112 logg= -0.003878 ETOT= -7.950482 -7.957012 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906025 logg= -0.003664 ETOT= -7.946347 -7.951830 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812114 logg= -0.007475 ETOT= -15.891240 -15.902535 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812236 logg= -0.007762 ETOT= -15.900979 -15.914052 Density= 5.906063 logg= -0.003740 ETOT= -7.945607 -7.951256 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906027 logg= -0.003761 ETOT= -7.946667 -7.952388 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953001 logg= -0.001843 ETOT= -3.973657 -3.976425 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906002 logg= -0.003686 ETOT= -7.947324 -7.952862 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.812540 logg= -0.007904 ETOT= -15.904041 -15.918285 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 5.906026 logg= -0.003758 ETOT= -7.946685 -7.952401 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906027 logg= -0.003666 ETOT= -7.946365 -7.951849 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.812116 logg= -0.007481 ETOT= -15.891257 -15.902562 Density= 2.953073 logg= -0.001929 ETOT= -3.975461 -3.978802 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953002 logg= -0.001845 ETOT= -3.973632 -3.976403 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953016 logg= -0.001834 ETOT= -3.973156 -3.975899 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906063 logg= -0.003742 ETOT= -7.945583 -7.951235 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953172 logg= -0.001993 ETOT= -3.976281 -3.979956 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906269 logg= -0.003957 ETOT= -7.952023 -7.959151 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906347 logg= -0.003983 ETOT= -7.952595 -7.959946 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Sum of eigenvalues= -9810.39851826505 eV TrLogG= -9818.41822564421 eV Ratio to renormalize= 0.999999973609 rho-rho_expected= 0.000014145672 nargs= 1 argi=dmft2.def 55) Finished k-point number 56 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 64) Finished k-point number 65 1 with #bands= 402 14) Finished k-point number 15 1 with #bands= 400 71) Finished k-point number 72 1 with #bands= 408 15) Finished k-point number 16 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 1) Finished k-point number 2 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 11) Finished k-point number 12 1 with #bands= 408 13) Finished k-point number 14 1 with #bands= 400 18) Finished k-point number 19 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 29) Finished k-point number 30 1 with #bands= 400 10) Finished k-point number 11 1 with #bands= 408 31) Finished k-point number 32 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 35) Finished k-point number 36 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 36) Finished k-point number 37 1 with #bands= 402 30) Finished k-point number 31 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 38) Finished k-point number 39 1 with #bands= 402 33) Finished k-point number 34 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 41) Finished k-point number 42 1 with #bands= 400 32) Finished k-point number 33 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 3) Finished k-point number 4 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 44) Finished k-point number 45 1 with #bands= 406 19) Finished k-point number 20 1 with #bands= 404 9) Finished k-point number 10 1 with #bands= 408 25) Finished k-point number 26 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 24) Finished k-point number 25 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 40) Finished k-point number 41 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 42) Finished k-point number 43 1 with #bands= 404 0) Finished k-point number 1 1 with #bands= 400 22) Finished k-point number 23 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 16) Finished k-point number 17 1 with #bands= 400 34) Finished k-point number 35 1 with #bands= 404 28) Finished k-point number 29 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 43) Finished k-point number 44 1 with #bands= 404 26) Finished k-point number 27 1 with #bands= 400 46) Finished k-point number 47 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 66) Finished k-point number 67 1 with #bands= 406 70) Finished k-point number 71 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 59) Finished k-point number 60 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 63) Finished k-point number 64 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 62) Finished k-point number 63 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 51) Finished k-point number 52 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750210596617405 0.750196167080435 0.759193017257271 0.759201986171520 0.759584042606547 0.759597390230978 0.750195925700395 0.750210651167500 0.759201944037621 0.759193302996209 0.759597390391912 0.759584042799862 0.750337557463867 0.750346363888887 0.759340397372651 0.759338529095816 0.759704469472465 0.759693283484788 0.750345951085879 0.750337492493486 0.759338627350177 0.759340829938777 0.759693283330804 0.759704469609080 0.750339635003233 0.750348276720543 0.759341720626295 0.759339798150931 0.759706049194325 0.759694838629989 0.750348208924609 0.750339908745067 0.759339516667112 0.759341830340088 0.759694838837090 0.759706049100254 0.750210361510819 0.750198130528714 0.759194216666896 0.759205551544638 0.759585919135467 0.759599255952488 0.750197855560035 0.750210419851616 0.759205460262251 0.759194531145591 0.759599255840570 0.759585919756930 0) Finished k-point number 1 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 27) Finished k-point number 28 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 5) Finished k-point number 6 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 17) Finished k-point number 18 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 18) Finished k-point number 19 1 with #bands= 404 7) Finished k-point number 8 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 42) Finished k-point number 43 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 34) Finished k-point number 35 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 11) Finished k-point number 12 1 with #bands= 408 41) Finished k-point number 42 1 with #bands= 400 20) Finished k-point number 21 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 65) Finished k-point number 66 1 with #bands= 408 30) Finished k-point number 31 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 67) Finished k-point number 68 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 61) Finished k-point number 62 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 56) Finished k-point number 57 1 with #bands= 406 49) Finished k-point number 50 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 66) Finished k-point number 67 1 with #bands= 406 57) Finished k-point number 58 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.89275044551948 Density= 535.992779752992 536.000000000000 EF 8.16486427763306 Density= 536.105542732475 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.60010651 0.58010651 0.105543 -0.722025E-02 1 0.59010651 0.58010653 0.473882E-01 -0.722025E-02 2 0.58510652 0.58010628 0.202254E-01 -0.722025E-02 3 0.58260640 0.58010640 0.661812E-02 -0.722025E-02 4 0.58140545 0.58010640 0.120875E-04 -0.722025E-02 5 0.58140326 0.58010640 0.748298E-08 -0.722025E-02 6 0.58140326 0.58140326 -0.341061E-12 0.748298E-08 Absolute convergence of |F(X)|. Difference in EF= 0.0176432240 EF set to : 7.9103936695 new EF (no-mixing): 7.9103936695 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815355 logg= -0.009083 ETOT= -15.873214 -15.889655 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=625 Density= 5.906533 logg= -0.004025 ETOT= -7.942351 -7.948970 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812699 logg= -0.007924 ETOT= -15.889698 -15.902460 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813064 logg= -0.008048 ETOT= -15.884755 -15.897990 Density= 5.906599 logg= -0.004031 ETOT= -7.940773 -7.947523 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 5.906952 logg= -0.004216 ETOT= -7.939685 -7.946954 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814431 logg= -0.008645 ETOT= -15.876146 -15.891372 Density= 11.813191 logg= -0.008056 ETOT= -15.881495 -15.894980 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 Density= 5.907676 logg= -0.004540 ETOT= -7.936578 -7.944796 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.814434 logg= -0.008648 ETOT= -15.876075 -15.891308 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906598 logg= -0.004029 ETOT= -7.940747 -7.947494 Density= 11.813192 logg= -0.008059 ETOT= -15.881503 -15.894995 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=632 Density= 5.907215 logg= -0.004322 ETOT= -7.938056 -7.945672 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.813903 logg= -0.008431 ETOT= -15.879397 -15.893932 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906145 logg= -0.003739 ETOT= -7.951131 -7.957591 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=620 Density= 5.906001 logg= -0.003628 ETOT= -7.949196 -7.954857 Density= 11.813063 logg= -0.008049 ETOT= -15.884707 -15.897942 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=626 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906532 logg= -0.004024 ETOT= -7.942373 -7.948989 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907216 logg= -0.004323 ETOT= -7.938050 -7.945667 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906180 logg= -0.003814 ETOT= -7.945023 -7.951047 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906133 logg= -0.003829 ETOT= -7.947181 -7.953302 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812361 logg= -0.007632 ETOT= -15.890112 -15.902168 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906350 logg= -0.003964 ETOT= -7.944845 -7.951230 Density= 5.906133 logg= -0.003829 ETOT= -7.947173 -7.953296 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906205 logg= -0.003799 ETOT= -7.943745 -7.949685 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812405 logg= -0.007600 ETOT= -15.887479 -15.899378 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906003 logg= -0.003628 ETOT= -7.949207 -7.954866 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812406 logg= -0.007599 ETOT= -15.887433 -15.899327 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=632 Density= 11.812278 logg= -0.007669 ETOT= -15.894382 -15.906649 Density= 5.906182 logg= -0.003817 ETOT= -7.945051 -7.951081 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906206 logg= -0.003801 ETOT= -7.943736 -7.949680 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906108 logg= -0.003816 ETOT= -7.949292 -7.955540 Density= 5.906026 logg= -0.003692 ETOT= -7.948696 -7.954564 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812364 logg= -0.007634 ETOT= -15.890106 -15.902168 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812035 logg= -0.007289 ETOT= -15.893853 -15.905054 Density= 5.906025 logg= -0.003693 ETOT= -7.948701 -7.954575 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 5.906013 logg= -0.003554 ETOT= -7.946571 -7.951944 Density= 5.906144 logg= -0.003735 ETOT= -7.951132 -7.957586 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 5.905989 logg= -0.003574 ETOT= -7.947533 -7.952959 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812217 logg= -0.007629 ETOT= -15.898619 -15.911106 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906123 logg= -0.003765 ETOT= -7.950690 -7.957022 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812277 logg= -0.007667 ETOT= -15.894394 -15.906657 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812094 logg= -0.007255 ETOT= -15.891687 -15.902762 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953004 logg= -0.001819 ETOT= -3.974589 -3.977436 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812257 logg= -0.007535 ETOT= -15.901423 -15.914099 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=630 Density= 11.812049 logg= -0.007382 ETOT= -15.897464 -15.909195 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812036 logg= -0.007293 ETOT= -15.893819 -15.905028 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906052 logg= -0.003630 ETOT= -7.945831 -7.951369 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.952996 logg= -0.001788 ETOT= -3.973768 -3.976481 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953009 logg= -0.001778 ETOT= -3.973290 -3.975976 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953003 logg= -0.001817 ETOT= -3.974599 -3.977434 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812095 logg= -0.007261 ETOT= -15.891703 -15.902789 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 2.953075 logg= -0.001872 ETOT= -3.975566 -3.978798 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953180 logg= -0.001935 ETOT= -3.976391 -3.979956 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906363 logg= -0.003868 ETOT= -7.952787 -7.959919 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 2.953075 logg= -0.001872 ETOT= -3.975568 -3.978801 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906021 logg= -0.003650 ETOT= -7.946886 -7.952496 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.952997 logg= -0.001789 ETOT= -3.973743 -3.976459 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953231 logg= -0.001963 ETOT= -3.976734 -3.980430 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906021 logg= -0.003648 ETOT= -7.946905 -7.952509 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906015 logg= -0.003556 ETOT= -7.946589 -7.951964 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 11.812567 logg= -0.007674 ETOT= -15.904445 -15.918253 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 11.812049 logg= -0.007385 ETOT= -15.897406 -15.909146 Density= 5.905992 logg= -0.003576 ETOT= -7.947546 -7.952974 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 2.953010 logg= -0.001779 ETOT= -3.973268 -3.975957 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 1.476614 logg= -0.000982 ETOT= -1.988371 -1.990220 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906122 logg= -0.003765 ETOT= -7.950688 -7.957021 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812255 logg= -0.007535 ETOT= -15.901392 -15.914068 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.906053 logg= -0.003632 ETOT= -7.945806 -7.951349 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906363 logg= -0.003868 ETOT= -7.952795 -7.959928 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906283 logg= -0.003842 ETOT= -7.952225 -7.959134 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.953180 logg= -0.001935 ETOT= -3.976381 -3.979947 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Sum of eigenvalues= -9810.66373786629 eV TrLogG= -9818.49217829167 eV Ratio to renormalize= 0.999999964358 rho-rho_expected= 0.000019104209 nargs= 1 argi=dmft2.def 5) Finished k-point number 6 1 with #bands= 400 67) Finished k-point number 68 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 1) Finished k-point number 2 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 0) Finished k-point number 1 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 52) Finished k-point number 53 1 with #bands= 404 27) Finished k-point number 28 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 39) Finished k-point number 40 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 3) Finished k-point number 4 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 18) Finished k-point number 19 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 21) Finished k-point number 22 1 with #bands= 408 33) Finished k-point number 34 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 11) Finished k-point number 12 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 14) Finished k-point number 15 1 with #bands= 400 60) Finished k-point number 61 1 with #bands= 404 15) Finished k-point number 16 1 with #bands= 400 47) Finished k-point number 48 1 with #bands= 408 38) Finished k-point number 39 1 with #bands= 402 26) Finished k-point number 27 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 44) Finished k-point number 45 1 with #bands= 406 12) Finished k-point number 13 1 with #bands= 400 61) Finished k-point number 62 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 36) Finished k-point number 37 1 with #bands= 402 45) Finished k-point number 46 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 31) Finished k-point number 32 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 46) Finished k-point number 47 1 with #bands= 404 17) Finished k-point number 18 1 with #bands= 400 10) Finished k-point number 11 1 with #bands= 408 8) Finished k-point number 9 1 with #bands= 404 13) Finished k-point number 14 1 with #bands= 400 51) Finished k-point number 52 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 53) Finished k-point number 54 1 with #bands= 404 7) Finished k-point number 8 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 16) Finished k-point number 17 1 with #bands= 400 23) Finished k-point number 24 1 with #bands= 408 24) Finished k-point number 25 1 with #bands= 400 69) Finished k-point number 70 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 34) Finished k-point number 35 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 19) Finished k-point number 20 1 with #bands= 404 54) Finished k-point number 55 1 with #bands= 406 22) Finished k-point number 23 1 with #bands= 408 20) Finished k-point number 21 1 with #bands= 404 64) Finished k-point number 65 1 with #bands= 402 62) Finished k-point number 63 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 48) Finished k-point number 49 1 with #bands= 406 59) Finished k-point number 60 1 with #bands= 408 65) Finished k-point number 66 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750209052604643 0.750193232944497 0.759192048381204 0.759200233095894 0.759582635458797 0.759595997854454 0.750193195022163 0.750208977241255 0.759200303405544 0.759192085597863 0.759595997832977 0.759582635274857 0.750335410375036 0.750345329751646 0.759337780745495 0.759337367540395 0.759703068521420 0.759691850150493 0.750345499378349 0.750335335320137 0.759337484070078 0.759337554845249 0.759691850466951 0.759703068233909 0.750338532972191 0.750347254769182 0.759339118669652 0.759337550881323 0.759704493273831 0.759693253289299 0.750347156860391 0.750338443761147 0.759337659298519 0.759339165818715 0.759693253406737 0.759704493346372 0.750210292768494 0.750194285446527 0.759194030383314 0.759201899982431 0.759584355052198 0.759597709704020 0.750194405993818 0.750210275669869 0.759201965052704 0.759193858014764 0.759597709479344 0.759584355743300 0) Finished k-point number 1 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 25) Finished k-point number 26 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 38) Finished k-point number 39 1 with #bands= 402 45) Finished k-point number 46 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 64) Finished k-point number 65 1 with #bands= 402 18) Finished k-point number 19 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 41) Finished k-point number 42 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 32) Finished k-point number 33 1 with #bands= 404 12) Finished k-point number 13 1 with #bands= 400 33) Finished k-point number 34 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 11) Finished k-point number 12 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 23) Finished k-point number 24 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 35) Finished k-point number 36 1 with #bands= 408 44) Finished k-point number 45 1 with #bands= 406 56) Finished k-point number 57 1 with #bands= 406 50) Finished k-point number 51 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 69) Finished k-point number 70 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 66) Finished k-point number 67 1 with #bands= 406 71) Finished k-point number 72 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 21) Finished k-point number 22 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 46) Finished k-point number 47 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.91039366953977 Density= 535.985327326726 536.000000000000 EF 8.18250750165335 Density= 536.098611725467 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.60140326 0.58140326 0.986117E-01 -0.146727E-01 1 0.59140326 0.58140328 0.384283E-01 -0.146727E-01 2 0.58640327 0.58140351 0.118382E-01 -0.146727E-01 3 0.58417252 0.58140351 0.718895E-04 -0.146727E-01 4 0.58415894 0.58140351 0.150569E-06 -0.146727E-01 5 0.58415892 0.58140351 0.216005E-11 -0.146727E-01 Absolute convergence of |F(X)|. Difference in EF too large to mix 3.749256308542631E-002 cutoff= 2.9999999E-02 Difference in EF= 0.0374925631 EF set to : 7.9478862326 new EF (no-mixing): 7.9478862326 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815521 logg= -0.009289 ETOT= -15.872479 -15.888770 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 5.905966 logg= -0.003731 ETOT= -7.948906 -7.954601 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906553 logg= -0.004126 ETOT= -7.942024 -7.948652 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813229 logg= -0.008259 ETOT= -15.880840 -15.894337 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 Density= 5.906991 logg= -0.004318 ETOT= -7.939345 -7.946621 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906616 logg= -0.004131 ETOT= -7.940420 -7.947172 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813230 logg= -0.008262 ETOT= -15.880849 -15.894352 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.907267 logg= -0.004425 ETOT= -7.937709 -7.945329 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.814536 logg= -0.008853 ETOT= -15.875380 -15.890622 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813980 logg= -0.008635 ETOT= -15.878718 -15.893265 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.907759 logg= -0.004643 ETOT= -7.936211 -7.944353 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.906617 logg= -0.004132 ETOT= -7.940446 -7.947201 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 11.812730 logg= -0.008128 ETOT= -15.889050 -15.902061 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.814534 logg= -0.008850 ETOT= -15.875451 -15.890687 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813103 logg= -0.008252 ETOT= -15.884052 -15.897306 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.907267 logg= -0.004425 ETOT= -7.937703 -7.945324 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813103 logg= -0.008252 ETOT= -15.884101 -15.897354 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906127 logg= -0.003843 ETOT= -7.950832 -7.957178 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=622 Density= 5.906366 logg= -0.004066 ETOT= -7.944521 -7.951031 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906552 logg= -0.004125 ETOT= -7.942045 -7.948671 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906177 logg= -0.003916 ETOT= -7.944711 -7.950859 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906134 logg= -0.003931 ETOT= -7.946867 -7.953113 Density= 5.906134 logg= -0.003931 ETOT= -7.946860 -7.953106 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906200 logg= -0.003901 ETOT= -7.943434 -7.949491 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812358 logg= -0.007838 ETOT= -15.889481 -15.901792 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906107 logg= -0.003919 ETOT= -7.948980 -7.955241 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 5.906179 logg= -0.003918 ETOT= -7.944739 -7.950893 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.952986 logg= -0.001871 ETOT= -3.974444 -3.977305 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812396 logg= -0.007802 ETOT= -15.886810 -15.898927 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906201 logg= -0.003902 ETOT= -7.943424 -7.949485 Density= 5.905968 logg= -0.003732 ETOT= -7.948917 -7.954610 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906370 logg= -0.003973 ETOT= -7.952473 -7.959491 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812214 logg= -0.007836 ETOT= -15.897997 -15.910528 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812355 logg= -0.007836 ETOT= -15.889487 -15.901792 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 11.812395 logg= -0.007803 ETOT= -15.886856 -15.898975 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 11.811979 logg= -0.007494 ETOT= -15.893261 -15.904707 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906125 logg= -0.003839 ETOT= -7.950833 -7.957172 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 1.476620 logg= -0.001009 ETOT= -1.988291 -1.990111 Density= 11.812279 logg= -0.007874 ETOT= -15.893755 -15.906269 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906112 logg= -0.003868 ETOT= -7.950386 -7.956704 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.953184 logg= -0.001987 ETOT= -3.976234 -3.979742 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812036 logg= -0.007459 ETOT= -15.891095 -15.902417 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812277 logg= -0.007872 ETOT= -15.893767 -15.906278 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812004 logg= -0.007591 ETOT= -15.896809 -15.908608 Density= 5.906003 logg= -0.003795 ETOT= -7.948398 -7.954286 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953066 logg= -0.001924 ETOT= -3.975418 -3.978594 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 11.812233 logg= -0.007743 ETOT= -15.900815 -15.913461 Density= 11.812004 logg= -0.007588 ETOT= -15.896868 -15.908647 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=630 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906111 logg= -0.003868 ETOT= -7.950384 -7.956705 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906002 logg= -0.003796 ETOT= -7.948403 -7.954295 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 2.953242 logg= -0.002016 ETOT= -3.976573 -3.980212 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.952988 logg= -0.001829 ETOT= -3.973146 -3.975893 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 11.812569 logg= -0.007883 ETOT= -15.903824 -15.917404 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 5.906023 logg= -0.003732 ETOT= -7.945535 -7.951197 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.952986 logg= -0.001869 ETOT= -3.974454 -3.977308 Density= 5.905971 logg= -0.003656 ETOT= -7.946283 -7.951779 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=622 Density= 5.905948 logg= -0.003677 ETOT= -7.947246 -7.952794 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.811980 logg= -0.007498 ETOT= -15.893227 -15.904680 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953066 logg= -0.001924 ETOT= -3.975416 -3.978592 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906024 logg= -0.003734 ETOT= -7.945511 -7.951177 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.952989 logg= -0.001830 ETOT= -3.973124 -3.975874 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.905973 logg= -0.003658 ETOT= -7.946301 -7.951799 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 2.952976 logg= -0.001839 ETOT= -3.973624 -3.976398 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.952977 logg= -0.001841 ETOT= -3.973599 -3.976377 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.905994 logg= -0.003753 ETOT= -7.946590 -7.952323 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.812232 logg= -0.007743 ETOT= -15.900784 -15.913431 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 11.812037 logg= -0.007465 ETOT= -15.891112 -15.902444 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 5.906285 logg= -0.003947 ETOT= -7.951914 -7.958710 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=622 Density= 5.905993 logg= -0.003750 ETOT= -7.946609 -7.952337 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953184 logg= -0.001988 ETOT= -3.976224 -3.979733 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.905951 logg= -0.003679 ETOT= -7.947259 -7.952809 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 5.906370 logg= -0.003973 ETOT= -7.952482 -7.959500 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Sum of eigenvalues= -9810.27689725653 eV TrLogG= -9818.15654317766 eV Ratio to renormalize= 0.999999973018 rho-rho_expected= 0.000014462194 nargs= 1 argi=dmft2.def 61) Finished k-point number 62 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 15) Finished k-point number 16 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 13) Finished k-point number 14 1 with #bands= 400 21) Finished k-point number 22 1 with #bands= 408 20) Finished k-point number 21 1 with #bands= 404 22) Finished k-point number 23 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 29) Finished k-point number 30 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 11) Finished k-point number 12 1 with #bands= 408 64) Finished k-point number 65 1 with #bands= 402 4) Finished k-point number 5 1 with #bands= 398 3) Finished k-point number 4 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 8) Finished k-point number 9 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 35) Finished k-point number 36 1 with #bands= 408 1) Finished k-point number 2 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 43) Finished k-point number 44 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 25) Finished k-point number 26 1 with #bands= 400 19) Finished k-point number 20 1 with #bands= 404 2) Finished k-point number 3 1 with #bands= 400 34) Finished k-point number 35 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 14) Finished k-point number 15 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 45) Finished k-point number 46 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 16) Finished k-point number 17 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 46) Finished k-point number 47 1 with #bands= 404 24) Finished k-point number 25 1 with #bands= 400 69) Finished k-point number 70 1 with #bands= 408 36) Finished k-point number 37 1 with #bands= 402 0) Finished k-point number 1 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 68) Finished k-point number 69 1 with #bands= 408 42) Finished k-point number 43 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 31) Finished k-point number 32 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 18) Finished k-point number 19 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 39) Finished k-point number 40 1 with #bands= 400 70) Finished k-point number 71 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 67) Finished k-point number 68 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 63) Finished k-point number 64 1 with #bands= 408 53) Finished k-point number 54 1 with #bands= 404 54) Finished k-point number 55 1 with #bands= 406 58) Finished k-point number 59 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 57) Finished k-point number 58 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 59) Finished k-point number 60 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750205095997095 0.750185679151827 0.759188797128775 0.759193345047061 0.759575899521357 0.759589271385384 0.750185880983779 0.750205059890275 0.759193308077717 0.759188548754011 0.759589271087544 0.759575899266569 0.750330648473164 0.750337750543805 0.759333473260199 0.759330517821708 0.759696323270452 0.759685086324789 0.750337912492490 0.750330762680164 0.759330384595739 0.759333262232173 0.759685086396921 0.759696323760612 0.750334526608778 0.750341995768120 0.759333261762217 0.759330254589238 0.759698024766769 0.759686770389488 0.750341917435107 0.750334305019173 0.759330446598384 0.759333321410032 0.759686770527237 0.759698024745530 0.750206652289443 0.750187937980159 0.759189869250337 0.759195335787133 0.759577880682427 0.759591244894918 0.750188205512794 0.750206600793724 0.759195343455634 0.759189600024756 0.759591244143504 0.759577881677725 0) Finished k-point number 1 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 15) Finished k-point number 16 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 29) Finished k-point number 30 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 2) Finished k-point number 3 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 20) Finished k-point number 21 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 7) Finished k-point number 8 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 62) Finished k-point number 63 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 30) Finished k-point number 31 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 53) Finished k-point number 54 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 46) Finished k-point number 47 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 44) Finished k-point number 45 1 with #bands= 406 69) Finished k-point number 70 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 56) Finished k-point number 57 1 with #bands= 406 11) Finished k-point number 12 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 67) Finished k-point number 68 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 22) Finished k-point number 23 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 47) Finished k-point number 48 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.94788623262520 Density= 536.002156558705 536.000000000000 EF 7.67577240051162 Density= 535.666910810374 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.58415892 0.56415892 0.215656E-02 -0.333089 1 0.58403026 0.56415892 0.147009E-02 -0.333089 2 0.58375595 0.56415892 0.519163E-05 -0.333089 3 0.58375498 0.56415892 0.124014E-07 -0.333089 4 0.58375498 0.56415892 0.227374E-12 -0.333089 Absolute convergence of |F(X)|. Difference in EF= -0.0054957977 EF set to : 7.9423904349 new EF (no-mixing): 7.9423904349 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 5.906548 logg= -0.004152 ETOT= -7.941825 -7.948488 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907246 logg= -0.004449 ETOT= -7.937522 -7.945175 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.815439 logg= -0.009336 ETOT= -15.872133 -15.888500 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813231 logg= -0.008312 ETOT= -15.880446 -15.894020 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 11.813230 logg= -0.008310 ETOT= -15.880438 -15.894005 Density= 11.814495 logg= -0.008902 ETOT= -15.875007 -15.890314 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.905978 logg= -0.003758 ETOT= -7.948699 -7.954416 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=626 Density= 5.906618 logg= -0.004157 ETOT= -7.940245 -7.947035 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906976 logg= -0.004342 ETOT= -7.939154 -7.946464 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906617 logg= -0.004156 ETOT= -7.940219 -7.947006 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907718 logg= -0.004666 ETOT= -7.936038 -7.944217 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.814492 logg= -0.008899 ETOT= -15.875078 -15.890379 Density= 11.813094 logg= -0.008302 ETOT= -15.883704 -15.897026 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813951 logg= -0.008685 ETOT= -15.878336 -15.892950 Density= 5.906547 logg= -0.004151 ETOT= -7.941847 -7.948507 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812714 logg= -0.008180 ETOT= -15.888658 -15.901702 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813093 logg= -0.008303 ETOT= -15.883656 -15.896977 Density= 5.906130 logg= -0.003957 ETOT= -7.946669 -7.952932 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906358 logg= -0.004092 ETOT= -7.944325 -7.950851 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907246 logg= -0.004450 ETOT= -7.937516 -7.945170 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906181 logg= -0.003942 ETOT= -7.944507 -7.950673 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812414 logg= -0.007855 ETOT= -15.886440 -15.898596 Density= 5.906100 logg= -0.003946 ETOT= -7.948784 -7.955077 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=625 Density= 5.906183 logg= -0.003944 ETOT= -7.944535 -7.950706 Density= 5.906365 logg= -0.004000 ETOT= -7.952278 -7.959349 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 5.906130 logg= -0.003958 ETOT= -7.946661 -7.952925 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812415 logg= -0.007853 ETOT= -15.886395 -15.898548 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 11.812271 logg= -0.007926 ETOT= -15.893358 -15.905906 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953182 logg= -0.002001 ETOT= -3.976136 -3.979671 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906210 logg= -0.003928 ETOT= -7.943217 -7.949296 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906210 logg= -0.003926 ETOT= -7.943226 -7.949301 Density= 5.906131 logg= -0.003870 ETOT= -7.950630 -7.957030 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=618 Density= 11.812063 logg= -0.007512 ETOT= -15.890675 -15.902033 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812366 logg= -0.007890 ETOT= -15.889072 -15.901418 Density= 11.812364 logg= -0.007888 ETOT= -15.889079 -15.901419 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812201 logg= -0.007889 ETOT= -15.897604 -15.910196 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906111 logg= -0.003896 ETOT= -7.950187 -7.956541 Density= 5.906009 logg= -0.003822 ETOT= -7.948194 -7.954112 Density= 5.905980 logg= -0.003759 ETOT= -7.948710 -7.954425 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 2.952992 logg= -0.001884 ETOT= -3.974341 -3.977213 Density= 11.812270 logg= -0.007924 ETOT= -15.893370 -15.905915 Density= 11.812017 logg= -0.007642 ETOT= -15.896459 -15.908298 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812003 logg= -0.007547 ETOT= -15.892844 -15.904327 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812233 logg= -0.007797 ETOT= -15.900417 -15.913134 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 11.812017 logg= -0.007645 ETOT= -15.896401 -15.908257 Density= 5.906130 logg= -0.003867 ETOT= -7.950631 -7.957025 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 11.812561 logg= -0.007938 ETOT= -15.903432 -15.917119 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 5.905964 logg= -0.003704 ETOT= -7.947035 -7.952602 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906111 logg= -0.003896 ETOT= -7.950185 -7.956542 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.905987 logg= -0.003683 ETOT= -7.946072 -7.951586 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953068 logg= -0.001938 ETOT= -3.975317 -3.978521 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953238 logg= -0.002030 ETOT= -3.976477 -3.980142 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906009 logg= -0.003823 ETOT= -7.948199 -7.954121 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812003 logg= -0.007551 ETOT= -15.892810 -15.904300 Density= 2.952996 logg= -0.001842 ETOT= -3.973040 -3.975797 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.952992 logg= -0.001883 ETOT= -3.974350 -3.977215 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.952984 logg= -0.001852 ETOT= -3.973519 -3.976302 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.905990 logg= -0.003685 ETOT= -7.946090 -7.951606 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 5.906037 logg= -0.003758 ETOT= -7.945324 -7.951005 Density= 1.476618 logg= -0.001016 ETOT= -1.988243 -1.990076 Density= 5.905967 logg= -0.003706 ETOT= -7.947048 -7.952617 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 5.906004 logg= -0.003777 ETOT= -7.946400 -7.952146 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906281 logg= -0.003974 ETOT= -7.951718 -7.958567 Density= 11.812065 logg= -0.007517 ETOT= -15.890691 -15.902061 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 11.812232 logg= -0.007797 ETOT= -15.900386 -15.913105 Density= 2.953068 logg= -0.001938 ETOT= -3.975315 -3.978518 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.952997 logg= -0.001844 ETOT= -3.973018 -3.975778 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906037 logg= -0.003760 ETOT= -7.945300 -7.950985 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953182 logg= -0.002001 ETOT= -3.976127 -3.979662 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906005 logg= -0.003779 ETOT= -7.946382 -7.952133 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.952985 logg= -0.001854 ETOT= -3.973494 -3.976280 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906366 logg= -0.004000 ETOT= -7.952287 -7.959358 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Sum of eigenvalues= -9810.02936504632 eV TrLogG= -9817.94439588367 eV Ratio to renormalize= 0.999999971050 rho-rho_expected= 0.000015517091 nargs= 1 argi=dmft2.def 69) Finished k-point number 70 1 with #bands= 408 12) Finished k-point number 13 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 3) Finished k-point number 4 1 with #bands= 400 10) Finished k-point number 11 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 6) Finished k-point number 7 1 with #bands= 402 5) Finished k-point number 6 1 with #bands= 400 11) Finished k-point number 12 1 with #bands= 408 2) Finished k-point number 3 1 with #bands= 400 8) Finished k-point number 9 1 with #bands= 404 4) Finished k-point number 5 1 with #bands= 398 15) Finished k-point number 16 1 with #bands= 400 35) Finished k-point number 36 1 with #bands= 408 44) Finished k-point number 45 1 with #bands= 406 38) Finished k-point number 39 1 with #bands= 402 39) Finished k-point number 40 1 with #bands= 400 45) Finished k-point number 46 1 with #bands= 404 14) Finished k-point number 15 1 with #bands= 400 47) Finished k-point number 48 1 with #bands= 408 41) Finished k-point number 42 1 with #bands= 400 18) Finished k-point number 19 1 with #bands= 404 0) Finished k-point number 1 1 with #bands= 400 30) Finished k-point number 31 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 24) Finished k-point number 25 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 65) Finished k-point number 66 1 with #bands= 408 20) Finished k-point number 21 1 with #bands= 404 21) Finished k-point number 22 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 17) Finished k-point number 18 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 22) Finished k-point number 23 1 with #bands= 408 32) Finished k-point number 33 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 26) Finished k-point number 27 1 with #bands= 400 42) Finished k-point number 43 1 with #bands= 404 54) Finished k-point number 55 1 with #bands= 406 46) Finished k-point number 47 1 with #bands= 404 13) Finished k-point number 14 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 36) Finished k-point number 37 1 with #bands= 402 58) Finished k-point number 59 1 with #bands= 408 33) Finished k-point number 34 1 with #bands= 404 67) Finished k-point number 68 1 with #bands= 408 34) Finished k-point number 35 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 28) Finished k-point number 29 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 70) Finished k-point number 71 1 with #bands= 408 31) Finished k-point number 32 1 with #bands= 400 40) Finished k-point number 41 1 with #bands= 404 71) Finished k-point number 72 1 with #bands= 408 64) Finished k-point number 65 1 with #bands= 402 61) Finished k-point number 62 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 50) Finished k-point number 51 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 48) Finished k-point number 49 1 with #bands= 406 63) Finished k-point number 64 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750188914732200 0.750167511929343 0.759174120219191 0.759176380091278 0.759558723841785 0.759572111414773 0.750167735825605 0.750188717724417 0.759176495617510 0.759173977798113 0.759572111556990 0.759558723535980 0.750311633055092 0.750321853364641 0.759316576787136 0.759316908067930 0.759679136015758 0.759667879237685 0.750321673671613 0.750311560110018 0.759316976496127 0.759316782543763 0.759667879116927 0.759679136115700 0.750315134204559 0.750323078765746 0.759319302054127 0.759317341761285 0.759680814744003 0.759669541576473 0.750323290957756 0.750315451187541 0.759316975285412 0.759319077623715 0.759669541128278 0.759680814721687 0.750188745218654 0.750171903166720 0.759173215265346 0.759179843880857 0.759560667684336 0.759574050706200 0.750171788156022 0.750188709209420 0.759179811054426 0.759173354596828 0.759574050262204 0.759560668637387 0) Finished k-point number 1 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 25) Finished k-point number 26 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 16) Finished k-point number 17 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 31) Finished k-point number 32 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 45) Finished k-point number 46 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 30) Finished k-point number 31 1 with #bands= 404 12) Finished k-point number 13 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 20) Finished k-point number 21 1 with #bands= 404 54) Finished k-point number 55 1 with #bands= 406 65) Finished k-point number 66 1 with #bands= 408 32) Finished k-point number 33 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 69) Finished k-point number 70 1 with #bands= 408 33) Finished k-point number 34 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 46) Finished k-point number 47 1 with #bands= 404 11) Finished k-point number 12 1 with #bands= 408 7) Finished k-point number 8 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 53) Finished k-point number 54 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 48) Finished k-point number 49 1 with #bands= 406 21) Finished k-point number 22 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 22) Finished k-point number 23 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 60) Finished k-point number 61 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.94239043493741 Density= 536.023526595763 536.000000000000 EF 7.67027660282383 Density= 535.623983748490 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.58375498 0.56375498 0.235266E-01 -0.376016 1 0.58257731 0.56375498 0.171643E-01 -0.376016 2 0.57953888 0.56375498 0.405704E-03 -0.376016 3 0.57946779 0.56375498 0.519805E-05 -0.376016 4 0.57946687 0.56375498 0.109355E-08 -0.376016 5 0.57946687 0.56375498 0.568434E-12 -0.376016 Absolute convergence of |F(X)|. Difference in EF too large to mix -5.834269307732499E-002 cutoff= 2.9999999E-02 Difference in EF= -0.0583426931 EF set to : 7.8840477419 new EF (no-mixing): 7.8840477419 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 5.906037 logg= -0.003417 ETOT= -7.948376 -7.953950 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.815179 logg= -0.008650 ETOT= -15.871725 -15.888017 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906516 logg= -0.003811 ETOT= -7.941561 -7.948022 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906920 logg= -0.004001 ETOT= -7.938905 -7.946015 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813181 logg= -0.007628 ETOT= -15.879900 -15.893070 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=632 Density= 11.813030 logg= -0.007621 ETOT= -15.883176 -15.896094 Density= 11.813182 logg= -0.007631 ETOT= -15.879909 -15.893085 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=632 Density= 5.907173 logg= -0.004107 ETOT= -7.937283 -7.944753 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.812651 logg= -0.007499 ETOT= -15.888128 -15.900411 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.814349 logg= -0.008218 ETOT= -15.874529 -15.889474 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813030 logg= -0.007622 ETOT= -15.883127 -15.896046 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906593 logg= -0.003816 ETOT= -7.939950 -7.946538 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906593 logg= -0.003817 ETOT= -7.939976 -7.946567 Density= 5.906326 logg= -0.003751 ETOT= -7.944060 -7.950206 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907589 logg= -0.004323 ETOT= -7.935833 -7.943978 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.906515 logg= -0.003810 ETOT= -7.941583 -7.948041 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907173 logg= -0.004108 ETOT= -7.937277 -7.944748 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814346 logg= -0.008215 ETOT= -15.874600 -15.889539 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813838 logg= -0.008002 ETOT= -15.877838 -15.892053 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906123 logg= -0.003617 ETOT= -7.946389 -7.952263 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906216 logg= -0.003586 ETOT= -7.942937 -7.948676 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812365 logg= -0.007207 ETOT= -15.888509 -15.900075 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906164 logg= -0.003528 ETOT= -7.950323 -7.956717 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=622 Density= 5.906182 logg= -0.003601 ETOT= -7.944222 -7.950000 Density= 11.812428 logg= -0.007172 ETOT= -15.885817 -15.897309 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=632 Density= 2.953022 logg= -0.001713 ETOT= -3.974180 -3.976978 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906123 logg= -0.003618 ETOT= -7.946381 -7.952256 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906184 logg= -0.003604 ETOT= -7.944250 -7.950033 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906217 logg= -0.003588 ETOT= -7.942928 -7.948670 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812368 logg= -0.007209 ETOT= -15.888502 -15.900074 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906098 logg= -0.003605 ETOT= -7.948501 -7.954590 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 2.953174 logg= -0.001830 ETOT= -3.975997 -3.979529 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812089 logg= -0.006865 ETOT= -15.892220 -15.902945 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812257 logg= -0.007245 ETOT= -15.892797 -15.904585 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812256 logg= -0.007243 ETOT= -15.892809 -15.904592 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812426 logg= -0.007174 ETOT= -15.885863 -15.897359 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906045 logg= -0.003482 ETOT= -7.947891 -7.953607 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906130 logg= -0.003554 ETOT= -7.949890 -7.956130 Density= 5.906045 logg= -0.003481 ETOT= -7.947886 -7.953596 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906352 logg= -0.003658 ETOT= -7.951998 -7.959063 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812151 logg= -0.006830 ETOT= -15.890049 -15.900630 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812089 logg= -0.006963 ETOT= -15.895785 -15.907208 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906163 logg= -0.003525 ETOT= -7.950324 -7.956711 Density= 2.953217 logg= -0.001858 ETOT= -3.976346 -3.980008 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906040 logg= -0.003417 ETOT= -7.948387 -7.953963 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812089 logg= -0.006959 ETOT= -15.895844 -15.907258 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812198 logg= -0.007208 ETOT= -15.897037 -15.909205 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 2.953084 logg= -0.001767 ETOT= -3.975164 -3.978364 Density= 11.812272 logg= -0.007114 ETOT= -15.899821 -15.912317 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=630 Density= 1.476607 logg= -0.000930 ETOT= -1.988178 -1.990009 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906129 logg= -0.003554 ETOT= -7.949887 -7.956128 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.953017 logg= -0.001681 ETOT= -3.973355 -3.975944 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953029 logg= -0.001671 ETOT= -3.972877 -3.975439 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906053 logg= -0.003341 ETOT= -7.945746 -7.950871 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812089 logg= -0.006868 ETOT= -15.892186 -15.902926 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812271 logg= -0.007114 ETOT= -15.899790 -15.912286 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=630 Density= 5.906081 logg= -0.003417 ETOT= -7.945012 -7.950303 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906034 logg= -0.003364 ETOT= -7.946721 -7.951901 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 2.953021 logg= -0.001712 ETOT= -3.974189 -3.976983 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906055 logg= -0.003343 ETOT= -7.945763 -7.950890 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 5.906047 logg= -0.003435 ETOT= -7.946088 -7.951450 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953084 logg= -0.001767 ETOT= -3.975162 -3.978361 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906048 logg= -0.003438 ETOT= -7.946070 -7.951437 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906081 logg= -0.003419 ETOT= -7.944987 -7.950283 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906277 logg= -0.003632 ETOT= -7.951433 -7.958275 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.953018 logg= -0.001683 ETOT= -3.973330 -3.975923 Density= 2.953030 logg= -0.001673 ETOT= -3.972855 -3.975420 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953174 logg= -0.001830 ETOT= -3.975987 -3.979519 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906031 logg= -0.003362 ETOT= -7.946708 -7.951886 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812557 logg= -0.007254 ETOT= -15.902861 -15.916534 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 11.812152 logg= -0.006835 ETOT= -15.890066 -15.900657 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 5.906352 logg= -0.003658 ETOT= -7.952007 -7.959072 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Sum of eigenvalues= -9809.67727338101 eV TrLogG= -9817.29331251119 eV Ratio to renormalize= 0.999999954236 rho-rho_expected= 0.000024529617 nargs= 1 argi=dmft2.def 49) Finished k-point number 50 1 with #bands= 408 3) Finished k-point number 4 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 28) Finished k-point number 29 1 with #bands= 400 66) Finished k-point number 67 1 with #bands= 406 29) Finished k-point number 30 1 with #bands= 400 65) Finished k-point number 66 1 with #bands= 408 2) Finished k-point number 3 1 with #bands= 400 8) Finished k-point number 9 1 with #bands= 404 57) Finished k-point number 58 1 with #bands= 408 11) Finished k-point number 12 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 20) Finished k-point number 21 1 with #bands= 404 1) Finished k-point number 2 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 18) Finished k-point number 19 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 26) Finished k-point number 27 1 with #bands= 400 30) Finished k-point number 31 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 16) Finished k-point number 17 1 with #bands= 400 19) Finished k-point number 20 1 with #bands= 404 25) Finished k-point number 26 1 with #bands= 400 33) Finished k-point number 34 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 0) Finished k-point number 1 1 with #bands= 400 21) Finished k-point number 22 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 5) Finished k-point number 6 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 4) Finished k-point number 5 1 with #bands= 398 37) Finished k-point number 38 1 with #bands= 404 70) Finished k-point number 71 1 with #bands= 408 17) Finished k-point number 18 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 64) Finished k-point number 65 1 with #bands= 402 22) Finished k-point number 23 1 with #bands= 408 35) Finished k-point number 36 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 46) Finished k-point number 47 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 39) Finished k-point number 40 1 with #bands= 400 43) Finished k-point number 44 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 41) Finished k-point number 42 1 with #bands= 400 45) Finished k-point number 46 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 60) Finished k-point number 61 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 58) Finished k-point number 59 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 59) Finished k-point number 60 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 53) Finished k-point number 54 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 51) Finished k-point number 52 1 with #bands= 408 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750188977983181 0.750167363349190 0.759173369850286 0.759175333051788 0.759558433183728 0.759571823360577 0.750167239359449 0.750188870060834 0.759175418891768 0.759173524258263 0.759571823297649 0.759558433110211 0.750311474039336 0.750319986459924 0.759317740893969 0.759316134046055 0.759678846762420 0.759667584721003 0.750320170713207 0.750311597909938 0.759316007094100 0.759317538416965 0.759667584710171 0.759678846666641 0.750314623442862 0.750323495051720 0.759317958988369 0.759316825105486 0.759680536286382 0.759669258482697 0.750323327427446 0.750314815203428 0.759316629837777 0.759318121230710 0.759669258226823 0.759680536281541 0.750190009774642 0.750170961539184 0.759173106354820 0.759177558832181 0.759560388145239 0.759573773730583 0.750171306482266 0.750189953449878 0.759177573323896 0.759172758050800 0.759573773227907 0.759560389402337 0) Finished k-point number 1 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 27) Finished k-point number 28 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 12) Finished k-point number 13 1 with #bands= 400 36) Finished k-point number 37 1 with #bands= 402 38) Finished k-point number 39 1 with #bands= 402 37) Finished k-point number 38 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 19) Finished k-point number 20 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 64) Finished k-point number 65 1 with #bands= 402 62) Finished k-point number 63 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 40) Finished k-point number 41 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 56) Finished k-point number 57 1 with #bands= 406 66) Finished k-point number 67 1 with #bands= 406 55) Finished k-point number 56 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 44) Finished k-point number 45 1 with #bands= 406 53) Finished k-point number 54 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 11) Finished k-point number 12 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 10) Finished k-point number 11 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.88404774186009 Density= 536.002489157256 536.000000000000 EF 7.61193390974650 Density= 534.900746729286 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.57946687 0.55946687 0.248916E-02 -1.09925 1 0.57942169 0.55946687 0.223866E-02 -1.09925 2 0.57901869 0.57942169 -0.357516E-05 0.223866E-02 3 0.57901933 0.57901869 0.120892E-07 -0.357516E-05 4 0.57901933 0.57901869 0.113687E-12 -0.357516E-05 Absolute convergence of |F(X)|. Difference in EF= -0.0060891405 EF set to : 7.8779586014 new EF (no-mixing): 7.8779586014 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 5.906038 logg= -0.003635 ETOT= -7.948326 -7.954179 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=626 Density= 11.815176 logg= -0.009095 ETOT= -15.871620 -15.888489 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906513 logg= -0.004032 ETOT= -7.941514 -7.948236 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906917 logg= -0.004222 ETOT= -7.938857 -7.946231 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907587 logg= -0.004546 ETOT= -7.935781 -7.944214 Density= 5.907168 logg= -0.004329 ETOT= -7.937235 -7.944980 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.814339 logg= -0.008661 ETOT= -15.874432 -15.889927 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813162 logg= -0.008070 ETOT= -15.879813 -15.893507 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 Density= 11.814336 logg= -0.008658 ETOT= -15.874503 -15.889992 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813163 logg= -0.008073 ETOT= -15.879822 -15.893522 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906583 logg= -0.004036 ETOT= -7.939907 -7.946757 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906584 logg= -0.004037 ETOT= -7.939932 -7.946786 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907168 logg= -0.004329 ETOT= -7.937229 -7.944975 Density= 11.813024 logg= -0.008063 ETOT= -15.883033 -15.896474 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.812661 logg= -0.007939 ETOT= -15.888025 -15.900802 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813831 logg= -0.008445 ETOT= -15.877741 -15.892484 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906513 logg= -0.004031 ETOT= -7.941536 -7.948256 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813024 logg= -0.008063 ETOT= -15.883081 -15.896522 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906131 logg= -0.003836 ETOT= -7.946335 -7.952451 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906331 logg= -0.003972 ETOT= -7.944009 -7.950402 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812410 logg= -0.007612 ETOT= -15.885732 -15.897733 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906181 logg= -0.003824 ETOT= -7.944203 -7.950229 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906112 logg= -0.003824 ETOT= -7.948443 -7.954793 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812362 logg= -0.007649 ETOT= -15.888409 -15.900466 Density= 5.906179 logg= -0.003821 ETOT= -7.944175 -7.950195 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812360 logg= -0.007646 ETOT= -15.888416 -15.900467 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906207 logg= -0.003806 ETOT= -7.942894 -7.948890 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906130 logg= -0.003837 ETOT= -7.946328 -7.952445 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812273 logg= -0.007684 ETOT= -15.892690 -15.904970 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812082 logg= -0.007302 ETOT= -15.892127 -15.903341 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812225 logg= -0.007645 ETOT= -15.896921 -15.909610 Density= 11.812409 logg= -0.007614 ETOT= -15.885778 -15.897783 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906171 logg= -0.003746 ETOT= -7.950269 -7.956943 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=618 Density= 11.812271 logg= -0.007682 ETOT= -15.892703 -15.904977 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906170 logg= -0.003743 ETOT= -7.950270 -7.956938 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 11.812082 logg= -0.007306 ETOT= -15.892093 -15.903325 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906208 logg= -0.003808 ETOT= -7.942885 -7.948884 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906026 logg= -0.003580 ETOT= -7.946662 -7.952079 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812096 logg= -0.007400 ETOT= -15.895682 -15.907624 Density= 11.812097 logg= -0.007396 ETOT= -15.895741 -15.907674 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906140 logg= -0.003773 ETOT= -7.949831 -7.956351 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812137 logg= -0.007267 ETOT= -15.889962 -15.901020 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953022 logg= -0.001822 ETOT= -3.974155 -3.977092 Density= 5.906140 logg= -0.003772 ETOT= -7.949833 -7.956353 Density= 5.906040 logg= -0.003635 ETOT= -7.948337 -7.954192 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 5.906049 logg= -0.003699 ETOT= -7.947835 -7.953804 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812581 logg= -0.007691 ETOT= -15.902745 -15.916981 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 11.812293 logg= -0.007551 ETOT= -15.899708 -15.912764 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.906074 logg= -0.003636 ETOT= -7.944968 -7.950498 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953015 logg= -0.001791 ETOT= -3.973332 -3.976041 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906046 logg= -0.003560 ETOT= -7.945701 -7.951065 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953088 logg= -0.001876 ETOT= -3.975137 -3.978477 Density= 1.476609 logg= -0.000985 ETOT= -1.988163 -1.990065 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906362 logg= -0.003877 ETOT= -7.951941 -7.959287 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 5.906048 logg= -0.003700 ETOT= -7.947840 -7.953815 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 2.953222 logg= -0.001968 ETOT= -3.976317 -3.980120 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953180 logg= -0.001939 ETOT= -3.975968 -3.979641 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906049 logg= -0.003561 ETOT= -7.945719 -7.951084 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 11.812291 logg= -0.007551 ETOT= -15.899677 -15.912732 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.906030 logg= -0.003582 ETOT= -7.946675 -7.952094 Density= 2.953022 logg= -0.001821 ETOT= -3.974164 -3.977097 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 5.906074 logg= -0.003638 ETOT= -7.944944 -7.950478 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953026 logg= -0.001781 ETOT= -3.972854 -3.975536 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906045 logg= -0.003657 ETOT= -7.946023 -7.951634 Density= 11.812138 logg= -0.007273 ETOT= -15.889978 -15.901048 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 5.906044 logg= -0.003654 ETOT= -7.946042 -7.951647 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953088 logg= -0.001876 ETOT= -3.975135 -3.978474 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906290 logg= -0.003851 ETOT= -7.951375 -7.958499 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906363 logg= -0.003877 ETOT= -7.951950 -7.959296 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953016 logg= -0.001792 ETOT= -3.973307 -3.976019 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953180 logg= -0.001939 ETOT= -3.975959 -3.979631 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953027 logg= -0.001782 ETOT= -3.972833 -3.975517 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Sum of eigenvalues= -9809.61626846275 eV TrLogG= -9817.55299927684 eV Ratio to renormalize= 0.999999953636 rho-rho_expected= 0.000024851271 nargs= 1 argi=dmft2.def 55) Finished k-point number 56 1 with #bands= 404 67) Finished k-point number 68 1 with #bands= 408 13) Finished k-point number 14 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 11) Finished k-point number 12 1 with #bands= 408 12) Finished k-point number 13 1 with #bands= 400 68) Finished k-point number 69 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 18) Finished k-point number 19 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 39) Finished k-point number 40 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 66) Finished k-point number 67 1 with #bands= 406 41) Finished k-point number 42 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 43) Finished k-point number 44 1 with #bands= 404 27) Finished k-point number 28 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 10) Finished k-point number 11 1 with #bands= 408 16) Finished k-point number 17 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 1) Finished k-point number 2 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 71) Finished k-point number 72 1 with #bands= 408 8) Finished k-point number 9 1 with #bands= 404 17) Finished k-point number 18 1 with #bands= 400 9) Finished k-point number 10 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 31) Finished k-point number 32 1 with #bands= 400 35) Finished k-point number 36 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 38) Finished k-point number 39 1 with #bands= 402 44) Finished k-point number 45 1 with #bands= 406 45) Finished k-point number 46 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 42) Finished k-point number 43 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 25) Finished k-point number 26 1 with #bands= 400 47) Finished k-point number 48 1 with #bands= 408 40) Finished k-point number 41 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 28) Finished k-point number 29 1 with #bands= 400 19) Finished k-point number 20 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 20) Finished k-point number 21 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 0) Finished k-point number 1 1 with #bands= 400 30) Finished k-point number 31 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 64) Finished k-point number 65 1 with #bands= 402 70) Finished k-point number 71 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 52) Finished k-point number 53 1 with #bands= 404 63) Finished k-point number 64 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750197224199754 0.750176274515816 0.759181829447038 0.759185031968138 0.759568451086679 0.759581841073617 0.750176306607537 0.750197227023686 0.759185031983070 0.759181825259504 0.759581841253289 0.759568451057443 0.750322370145408 0.750330981165471 0.759324111172505 0.759322270786695 0.759688887040692 0.759677626111236 0.750330972164752 0.750322505532333 0.759322172098891 0.759324083497020 0.759677626041697 0.759688887370623 0.750325344949852 0.750334539631933 0.759323819076085 0.759322966244723 0.759690455477672 0.759679173044982 0.750334519316198 0.750325234798945 0.759323105747225 0.759323861235288 0.759679173000706 0.759690455270001 0.750199061816652 0.750179598460148 0.759181844099194 0.759186328136397 0.759570308592821 0.759583692024163 0.750179620302541 0.750199280845317 0.759186138110994 0.759181817642849 0.759583691629782 0.759570309776381 0) Finished k-point number 1 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 15) Finished k-point number 16 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 13) Finished k-point number 14 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 6) Finished k-point number 7 1 with #bands= 402 34) Finished k-point number 35 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 64) Finished k-point number 65 1 with #bands= 402 20) Finished k-point number 21 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 40) Finished k-point number 41 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 53) Finished k-point number 54 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 30) Finished k-point number 31 1 with #bands= 404 11) Finished k-point number 12 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 56) Finished k-point number 57 1 with #bands= 406 65) Finished k-point number 66 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 67) Finished k-point number 68 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 59) Finished k-point number 60 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 48) Finished k-point number 49 1 with #bands= 406 71) Finished k-point number 72 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.87795860139886 Density= 535.998033823609 536.000000000000 EF 8.15007243351244 Density= 536.110537077528 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.59901933 0.57901933 0.110537 -0.196618E-02 1 0.58901933 0.57901935 0.528747E-01 -0.196618E-02 2 0.58401934 0.57901910 0.256592E-01 -0.196617E-02 3 0.58151922 0.57901922 0.119850E-01 -0.196617E-02 4 0.58026922 0.57901916 0.505876E-02 -0.196618E-02 5 0.57964419 0.57901943 0.156051E-02 -0.196617E-02 6 0.57936711 0.57901943 0.632055E-06 -0.196617E-02 7 0.57936700 0.57901943 0.114710E-09 -0.196617E-02 8 0.57936700 0.57936700 -0.449404E-09 0.114710E-09 9 0.57936700 0.57936700 -0.449404E-09 0.114710E-09 Absolute convergence of the X interval. Difference in EF= 0.0047303413 EF set to : 7.8826889427 new EF (no-mixing): 7.8826889427 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815220 logg= -0.009513 ETOT= -15.871975 -15.889249 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906521 logg= -0.004238 ETOT= -7.941700 -7.948638 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907182 logg= -0.004537 ETOT= -7.937417 -7.945371 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.907609 logg= -0.004755 ETOT= -7.935958 -7.944594 Density= 5.906928 logg= -0.004430 ETOT= -7.939040 -7.946631 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813180 logg= -0.008483 ETOT= -15.880184 -15.894310 Density= 11.814367 logg= -0.009077 ETOT= -15.874796 -15.890711 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813855 logg= -0.008859 ETOT= -15.878108 -15.893286 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813041 logg= -0.008476 ETOT= -15.883404 -15.897279 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906024 logg= -0.003841 ETOT= -7.948527 -7.954579 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=626 Density= 11.812671 logg= -0.008352 ETOT= -15.888401 -15.901633 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813181 logg= -0.008485 ETOT= -15.880192 -15.894325 Density= 11.814364 logg= -0.009073 ETOT= -15.874867 -15.890775 Density= 11.813041 logg= -0.008475 ETOT= -15.883453 -15.897327 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906593 logg= -0.004244 ETOT= -7.940118 -7.947187 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906592 logg= -0.004243 ETOT= -7.940092 -7.947159 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907182 logg= -0.004537 ETOT= -7.937411 -7.945366 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906521 logg= -0.004237 ETOT= -7.941721 -7.948658 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906181 logg= -0.004027 ETOT= -7.944366 -7.950615 Density= 5.906336 logg= -0.004178 ETOT= -7.944197 -7.950817 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906129 logg= -0.004043 ETOT= -7.946528 -7.952875 Density= 5.906212 logg= -0.004012 ETOT= -7.943084 -7.949297 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906128 logg= -0.004043 ETOT= -7.946521 -7.952868 Density= 5.906184 logg= -0.004030 ETOT= -7.944394 -7.950649 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812418 logg= -0.008024 ETOT= -15.886111 -15.898550 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906161 logg= -0.003953 ETOT= -7.950467 -7.957340 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=620 Density= 5.906361 logg= -0.004084 ETOT= -7.952134 -7.959680 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 11.812364 logg= -0.008059 ETOT= -15.888796 -15.901307 Density= 11.812267 logg= -0.008095 ETOT= -15.893089 -15.905817 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=626 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812367 logg= -0.008061 ETOT= -15.888790 -15.901305 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953016 logg= -0.001926 ETOT= -3.974255 -3.977292 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906039 logg= -0.003906 ETOT= -7.948033 -7.954217 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953179 logg= -0.002043 ETOT= -3.976065 -3.979837 Density= 5.906105 logg= -0.004031 ETOT= -7.948639 -7.955204 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812417 logg= -0.008026 ETOT= -15.886157 -15.898600 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812129 logg= -0.007680 ETOT= -15.890352 -15.901872 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906027 logg= -0.003842 ETOT= -7.948538 -7.954592 Density= 5.906131 logg= -0.003979 ETOT= -7.950029 -7.956749 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812269 logg= -0.008097 ETOT= -15.893076 -15.905810 Density= 11.812211 logg= -0.008058 ETOT= -15.897314 -15.910434 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812069 logg= -0.007715 ETOT= -15.892521 -15.904187 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906212 logg= -0.004014 ETOT= -7.943075 -7.949291 Density= 11.812077 logg= -0.007809 ETOT= -15.896137 -15.908500 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906160 logg= -0.003949 ETOT= -7.950468 -7.957335 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 5.906131 logg= -0.003979 ETOT= -7.950031 -7.956751 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812573 logg= -0.008105 ETOT= -15.903135 -15.917769 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 5.906070 logg= -0.003842 ETOT= -7.945163 -7.950924 Density= 2.953009 logg= -0.001894 ETOT= -3.973432 -3.976256 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 11.812273 logg= -0.007964 ETOT= -15.900073 -15.913527 Density= 11.812069 logg= -0.007719 ETOT= -15.892487 -15.904169 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953083 logg= -0.001980 ETOT= -3.975236 -3.978676 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812275 logg= -0.007964 ETOT= -15.900104 -15.913559 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 2.953021 logg= -0.001884 ETOT= -3.972954 -3.975751 Density= 5.906037 logg= -0.003766 ETOT= -7.945900 -7.951494 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906018 logg= -0.003788 ETOT= -7.946875 -7.952524 Density= 2.953225 logg= -0.002071 ETOT= -3.976412 -3.980315 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906039 logg= -0.003906 ETOT= -7.948038 -7.954228 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 2.953083 logg= -0.001979 ETOT= -3.975234 -3.978673 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906040 logg= -0.003768 ETOT= -7.945918 -7.951513 Density= 11.812077 logg= -0.007812 ETOT= -15.896079 -15.908450 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906015 logg= -0.003787 ETOT= -7.946862 -7.952509 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953015 logg= -0.001924 ETOT= -3.974264 -3.977297 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906037 logg= -0.003860 ETOT= -7.946239 -7.952071 Density= 2.953010 logg= -0.001896 ETOT= -3.973407 -3.976234 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 1.476611 logg= -0.001036 ETOT= -1.988210 -1.990162 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906038 logg= -0.003863 ETOT= -7.946220 -7.952058 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.812130 logg= -0.007685 ETOT= -15.890369 -15.901899 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 2.953022 logg= -0.001885 ETOT= -3.972932 -3.975731 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953180 logg= -0.002043 ETOT= -3.976055 -3.979827 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906285 logg= -0.004058 ETOT= -7.951570 -7.958893 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906362 logg= -0.004084 ETOT= -7.952143 -7.959689 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 5.906070 logg= -0.003844 ETOT= -7.945139 -7.950904 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Sum of eigenvalues= -9809.85326428673 eV TrLogG= -9818.05735978195 eV Ratio to renormalize= 0.999999967934 rho-rho_expected= 0.000017187427 nargs= 1 argi=dmft2.def 54) Finished k-point number 55 1 with #bands= 406 8) Finished k-point number 9 1 with #bands= 404 2) Finished k-point number 3 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 45) Finished k-point number 46 1 with #bands= 404 69) Finished k-point number 70 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 18) Finished k-point number 19 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 35) Finished k-point number 36 1 with #bands= 408 42) Finished k-point number 43 1 with #bands= 404 5) Finished k-point number 6 1 with #bands= 400 44) Finished k-point number 45 1 with #bands= 406 16) Finished k-point number 17 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 13) Finished k-point number 14 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 36) Finished k-point number 37 1 with #bands= 402 67) Finished k-point number 68 1 with #bands= 408 11) Finished k-point number 12 1 with #bands= 408 1) Finished k-point number 2 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 38) Finished k-point number 39 1 with #bands= 402 29) Finished k-point number 30 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 40) Finished k-point number 41 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 41) Finished k-point number 42 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 64) Finished k-point number 65 1 with #bands= 402 10) Finished k-point number 11 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 46) Finished k-point number 47 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 0) Finished k-point number 1 1 with #bands= 400 33) Finished k-point number 34 1 with #bands= 404 28) Finished k-point number 29 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 25) Finished k-point number 26 1 with #bands= 400 23) Finished k-point number 24 1 with #bands= 408 34) Finished k-point number 35 1 with #bands= 404 24) Finished k-point number 25 1 with #bands= 400 20) Finished k-point number 21 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 65) Finished k-point number 66 1 with #bands= 408 30) Finished k-point number 31 1 with #bands= 404 21) Finished k-point number 22 1 with #bands= 408 32) Finished k-point number 33 1 with #bands= 404 51) Finished k-point number 52 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 63) Finished k-point number 64 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 71) Finished k-point number 72 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 57) Finished k-point number 58 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 59) Finished k-point number 60 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 49) Finished k-point number 50 1 with #bands= 408 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750194222224613 0.750174407531458 0.759180249448285 0.759184299369765 0.759566018233867 0.759579411458915 0.750174661453048 0.750194225093381 0.759184269570325 0.759179951886536 0.759579411798042 0.759566017908497 0.750319073491806 0.750326374912796 0.759325111733366 0.759322394532217 0.759686450006067 0.759675187969431 0.750326247854971 0.750319060966166 0.759322381251591 0.759325235161324 0.759675187727733 0.759686450060313 0.750323251318463 0.750332154420284 0.759322772150921 0.759321422800350 0.759687894969731 0.759676613974030 0.750332329046430 0.750323285030484 0.759321395136043 0.759322524809630 0.759676613845171 0.759687894760840 0.750197033226988 0.750176720195275 0.759180500258209 0.759184475784596 0.759567743366110 0.759581130075924 0.750176604163878 0.750196963118566 0.759184504394862 0.759180614936487 0.759581129741261 0.759567744462979 0) Finished k-point number 1 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 15) Finished k-point number 16 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 27) Finished k-point number 28 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 2) Finished k-point number 3 1 with #bands= 400 36) Finished k-point number 37 1 with #bands= 402 38) Finished k-point number 39 1 with #bands= 402 37) Finished k-point number 38 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 30) Finished k-point number 31 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 23) Finished k-point number 24 1 with #bands= 408 11) Finished k-point number 12 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 9) Finished k-point number 10 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 44) Finished k-point number 45 1 with #bands= 406 69) Finished k-point number 70 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 67) Finished k-point number 68 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 58) Finished k-point number 59 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 66) Finished k-point number 67 1 with #bands= 406 61) Finished k-point number 62 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 57) Finished k-point number 58 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.88268894272308 Density= 536.012313031310 536.000000000000 EF 7.61057511060950 Density= 534.864570420821 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.57936700 0.55936700 0.123130E-01 -1.13543 1 0.57915244 0.55936700 0.110799E-01 -1.13543 2 0.57724321 0.57915244 -0.989099E-04 0.110799E-01 3 0.57726010 0.57724321 0.196147E-05 -0.989099E-04 4 0.57725977 0.57724321 0.393811E-09 -0.989099E-04 5 0.57725977 0.57725977 -0.203386E-09 0.393811E-09 6 0.57725977 0.57725977 0.393811E-09 -0.203386E-09 7 0.57725977 0.57725977 0.393811E-09 -0.203386E-09 Absolute convergence of the X interval. Difference in EF= -0.0286703170 EF set to : 7.8540186257 new EF (no-mixing): 7.8540186257 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815061 logg= -0.009081 ETOT= -15.872123 -15.889278 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906057 logg= -0.003627 ETOT= -7.948531 -7.954526 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=624 Density= 5.906901 logg= -0.004215 ETOT= -7.939082 -7.946523 Density= 11.813160 logg= -0.008054 ETOT= -15.880246 -15.894073 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 Density= 5.906507 logg= -0.004024 ETOT= -7.941734 -7.948523 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906582 logg= -0.004029 ETOT= -7.940123 -7.947040 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812638 logg= -0.007925 ETOT= -15.888471 -15.901331 Density= 5.906583 logg= -0.004030 ETOT= -7.940149 -7.947069 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=625 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906175 logg= -0.003739 ETOT= -7.950483 -7.957300 Density= 11.814289 logg= -0.008643 ETOT= -15.874964 -15.890704 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=618 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 11.813800 logg= -0.008430 ETOT= -15.878192 -15.893070 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.814291 logg= -0.008646 ETOT= -15.874893 -15.890639 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813161 logg= -0.008057 ETOT= -15.880255 -15.894088 Density= 5.907144 logg= -0.004322 ETOT= -7.937460 -7.945332 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.906506 logg= -0.004023 ETOT= -7.941756 -7.948542 Density= 11.813011 logg= -0.008048 ETOT= -15.883521 -15.897095 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906124 logg= -0.003829 ETOT= -7.946556 -7.952685 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906320 logg= -0.003964 ETOT= -7.944232 -7.950667 Density= 5.907530 logg= -0.004539 ETOT= -7.936032 -7.944609 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=616 Density= 11.813011 logg= -0.008048 ETOT= -15.883473 -15.897047 Density= 5.906184 logg= -0.003814 ETOT= -7.944389 -7.950425 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907144 logg= -0.004321 ETOT= -7.937466 -7.945336 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.906124 logg= -0.003830 ETOT= -7.946548 -7.952678 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 2.953032 logg= -0.001819 ETOT= -3.974257 -3.977265 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812433 logg= -0.007597 ETOT= -15.886151 -15.898273 Density= 5.906101 logg= -0.003817 ETOT= -7.948666 -7.955082 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812204 logg= -0.007631 ETOT= -15.897368 -15.910188 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812370 logg= -0.007632 ETOT= -15.888843 -15.900930 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=626 Density= 5.906186 logg= -0.003816 ETOT= -7.944417 -7.950459 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906219 logg= -0.003798 ETOT= -7.943104 -7.949162 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906219 logg= -0.003800 ETOT= -7.943095 -7.949156 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812373 logg= -0.007634 ETOT= -15.888836 -15.900927 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812432 logg= -0.007599 ETOT= -15.886197 -15.898321 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812122 logg= -0.007288 ETOT= -15.892538 -15.903805 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906060 logg= -0.003628 ETOT= -7.948542 -7.954539 Density= 5.906337 logg= -0.003869 ETOT= -7.952173 -7.959661 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906055 logg= -0.003573 ETOT= -7.946862 -7.952273 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812122 logg= -0.007292 ETOT= -15.892504 -15.903789 Density= 11.812188 logg= -0.007254 ETOT= -15.890366 -15.901409 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906137 logg= -0.003765 ETOT= -7.950052 -7.956712 Density= 5.906136 logg= -0.003765 ETOT= -7.950050 -7.956711 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 11.812259 logg= -0.007668 ETOT= -15.893143 -15.905461 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906174 logg= -0.003735 ETOT= -7.950484 -7.957294 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 11.812547 logg= -0.007675 ETOT= -15.903198 -15.917718 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=624 Density= 11.812116 logg= -0.007385 ETOT= -15.896104 -15.908178 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812260 logg= -0.007670 ETOT= -15.893131 -15.905455 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 1.476597 logg= -0.000983 ETOT= -1.988224 -1.990162 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953167 logg= -0.001935 ETOT= -3.976084 -3.979828 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953089 logg= -0.001872 ETOT= -3.975244 -3.978655 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812117 logg= -0.007382 ETOT= -15.896163 -15.908228 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 2.953031 logg= -0.001817 ETOT= -3.974266 -3.977271 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 2.953042 logg= -0.001777 ETOT= -3.972953 -3.975629 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906059 logg= -0.003692 ETOT= -7.948046 -7.954081 Density= 2.953198 logg= -0.001964 ETOT= -3.976439 -3.980313 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906079 logg= -0.003553 ETOT= -7.945899 -7.951252 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906100 logg= -0.003629 ETOT= -7.945170 -7.950691 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.812288 logg= -0.007536 ETOT= -15.900145 -15.913483 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.906082 logg= -0.003555 ETOT= -7.945917 -7.951271 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 2.953029 logg= -0.001787 ETOT= -3.973432 -3.976137 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 11.812286 logg= -0.007536 ETOT= -15.900114 -15.913451 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 11.812189 logg= -0.007259 ETOT= -15.890383 -15.901438 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 2.953090 logg= -0.001872 ETOT= -3.975242 -3.978653 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906064 logg= -0.003647 ETOT= -7.946247 -7.951882 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906059 logg= -0.003575 ETOT= -7.946875 -7.952287 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 5.906065 logg= -0.003650 ETOT= -7.946229 -7.951870 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906337 logg= -0.003869 ETOT= -7.952181 -7.959670 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906100 logg= -0.003631 ETOT= -7.945146 -7.950670 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906058 logg= -0.003693 ETOT= -7.948051 -7.954092 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 2.953167 logg= -0.001935 ETOT= -3.976075 -3.979818 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906272 logg= -0.003843 ETOT= -7.951602 -7.958868 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.953043 logg= -0.001779 ETOT= -3.972931 -3.975610 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953030 logg= -0.001789 ETOT= -3.973407 -3.976117 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Sum of eigenvalues= -9809.88379173661 eV TrLogG= -9817.90495062833 eV Ratio to renormalize= 0.999999955062 rho-rho_expected= 0.000024087034 nargs= 1 argi=dmft2.def 65) Finished k-point number 66 1 with #bands= 408 15) Finished k-point number 16 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 56) Finished k-point number 57 1 with #bands= 406 11) Finished k-point number 12 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 19) Finished k-point number 20 1 with #bands= 404 5) Finished k-point number 6 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 8) Finished k-point number 9 1 with #bands= 404 14) Finished k-point number 15 1 with #bands= 400 22) Finished k-point number 23 1 with #bands= 408 25) Finished k-point number 26 1 with #bands= 400 44) Finished k-point number 45 1 with #bands= 406 36) Finished k-point number 37 1 with #bands= 402 41) Finished k-point number 42 1 with #bands= 400 40) Finished k-point number 41 1 with #bands= 404 2) Finished k-point number 3 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 4) Finished k-point number 5 1 with #bands= 398 27) Finished k-point number 28 1 with #bands= 400 35) Finished k-point number 36 1 with #bands= 408 34) Finished k-point number 35 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 33) Finished k-point number 34 1 with #bands= 404 51) Finished k-point number 52 1 with #bands= 408 64) Finished k-point number 65 1 with #bands= 402 17) Finished k-point number 18 1 with #bands= 400 20) Finished k-point number 21 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 31) Finished k-point number 32 1 with #bands= 400 0) Finished k-point number 1 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 18) Finished k-point number 19 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 39) Finished k-point number 40 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 43) Finished k-point number 44 1 with #bands= 404 1) Finished k-point number 2 1 with #bands= 400 10) Finished k-point number 11 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 28) Finished k-point number 29 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 30) Finished k-point number 31 1 with #bands= 404 29) Finished k-point number 30 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 53) Finished k-point number 54 1 with #bands= 404 69) Finished k-point number 70 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 42) Finished k-point number 43 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 71) Finished k-point number 72 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 57) Finished k-point number 58 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 48) Finished k-point number 49 1 with #bands= 406 61) Finished k-point number 62 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750190911881682 0.750171763389684 0.759174440713691 0.759179243783759 0.759562591865064 0.759575986026696 0.750171849207096 0.750190966358829 0.759179164585045 0.759174386913626 0.759575986274383 0.759562591966052 0.750314535283438 0.750324562826234 0.759318163310618 0.759318043221739 0.759683024998554 0.759671759056821 0.750324734536790 0.750314566834005 0.759318057635656 0.759317959473338 0.759671758620061 0.759683025239518 0.750318149619450 0.750327037224362 0.759319193170951 0.759318129945227 0.759684610106741 0.759673323961845 0.750327210381914 0.750318213528149 0.759318119920050 0.759319002320625 0.759673323863957 0.759684610298019 0.750193156700278 0.750174314399922 0.759175038161143 0.759180137645024 0.759564469586500 0.759577856427744 0.750174573050699 0.750193090999968 0.759180189603932 0.759174741824368 0.759577855629197 0.759564470453301 0) Finished k-point number 1 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 15) Finished k-point number 16 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 14) Finished k-point number 15 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 31) Finished k-point number 32 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 18) Finished k-point number 19 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 8) Finished k-point number 9 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 7) Finished k-point number 8 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 42) Finished k-point number 43 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 35) Finished k-point number 36 1 with #bands= 408 44) Finished k-point number 45 1 with #bands= 406 46) Finished k-point number 47 1 with #bands= 404 54) Finished k-point number 55 1 with #bands= 406 11) Finished k-point number 12 1 with #bands= 408 65) Finished k-point number 66 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 66) Finished k-point number 67 1 with #bands= 406 47) Finished k-point number 48 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 63) Finished k-point number 64 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 57) Finished k-point number 58 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.85401862570034 Density= 535.994363249112 536.000000000000 EF 8.12613245781393 Density= 536.107387472622 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.59725977 0.57725977 0.107387 -0.563675E-02 1 0.58725977 0.57725979 0.500308E-01 -0.563675E-02 2 0.58225978 0.57725954 0.226383E-01 -0.563675E-02 3 0.57975966 0.57725967 0.873304E-02 -0.563675E-02 4 0.57850967 0.57725961 0.162873E-02 -0.563675E-02 5 0.57822694 0.57725961 0.148221E-05 -0.563675E-02 6 0.57822668 0.57725961 0.235332E-09 -0.563675E-02 7 0.57822668 0.57822668 -0.341743E-09 0.235332E-09 8 0.57822668 0.57822668 -0.341743E-09 0.235332E-09 Absolute convergence of the X interval. Difference in EF= 0.0131555019 EF set to : 7.8671741276 new EF (no-mixing): 7.8671741276 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815187 logg= -0.009558 ETOT= -15.871794 -15.889325 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906026 logg= -0.003867 ETOT= -7.948429 -7.954606 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=624 Density= 5.906526 logg= -0.004263 ETOT= -7.941598 -7.948614 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813187 logg= -0.008531 ETOT= -15.879983 -15.894262 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 Density= 5.906596 logg= -0.004267 ETOT= -7.939991 -7.947135 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907181 logg= -0.004560 ETOT= -7.937318 -7.945381 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.906932 logg= -0.004453 ETOT= -7.938939 -7.946607 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907592 logg= -0.004777 ETOT= -7.935868 -7.944632 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.813862 logg= -0.008907 ETOT= -15.877905 -15.893237 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906596 logg= -0.004268 ETOT= -7.940017 -7.947164 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814364 logg= -0.009123 ETOT= -15.874598 -15.890729 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.814362 logg= -0.009120 ETOT= -15.874669 -15.890794 Density= 5.906526 logg= -0.004262 ETOT= -7.941620 -7.948633 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906132 logg= -0.004069 ETOT= -7.946420 -7.952801 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906133 logg= -0.004068 ETOT= -7.946428 -7.952808 Density= 11.812681 logg= -0.008402 ETOT= -15.888199 -15.901530 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813188 logg= -0.008534 ETOT= -15.879991 -15.894277 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.907181 logg= -0.004560 ETOT= -7.937312 -7.945376 Density= 11.813051 logg= -0.008524 ETOT= -15.883250 -15.897277 Density= 11.813050 logg= -0.008525 ETOT= -15.883202 -15.897229 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906186 logg= -0.004053 ETOT= -7.944265 -7.950549 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906341 logg= -0.004203 ETOT= -7.944095 -7.950766 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906152 logg= -0.003979 ETOT= -7.950375 -7.957375 Density= 11.812428 logg= -0.008075 ETOT= -15.885910 -15.898486 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=618 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 2.953016 logg= -0.001939 ETOT= -3.974206 -3.977305 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906216 logg= -0.004037 ETOT= -7.942983 -7.949268 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906029 logg= -0.003868 ETOT= -7.948440 -7.954620 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906188 logg= -0.004055 ETOT= -7.944293 -7.950583 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812426 logg= -0.008077 ETOT= -15.885956 -15.898534 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812275 logg= -0.008146 ETOT= -15.892888 -15.905703 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812213 logg= -0.008110 ETOT= -15.897117 -15.910390 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812080 logg= -0.007767 ETOT= -15.892319 -15.904074 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906126 logg= -0.004005 ETOT= -7.949937 -7.956782 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 5.906217 logg= -0.004039 ETOT= -7.942974 -7.949262 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812376 logg= -0.008112 ETOT= -15.888589 -15.901176 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812374 logg= -0.008109 ETOT= -15.888595 -15.901178 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812081 logg= -0.007771 ETOT= -15.892285 -15.904059 Density= 5.906332 logg= -0.004109 ETOT= -7.952053 -7.959726 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953165 logg= -0.002056 ETOT= -3.976024 -3.979860 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906105 logg= -0.004056 ETOT= -7.948541 -7.955183 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812143 logg= -0.007733 ETOT= -15.890150 -15.901721 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953078 logg= -0.001993 ETOT= -3.975190 -3.978693 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906151 logg= -0.003975 ETOT= -7.950376 -7.957370 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 11.812276 logg= -0.008148 ETOT= -15.892876 -15.905697 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906046 logg= -0.003793 ETOT= -7.945798 -7.951417 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 1.476600 logg= -0.001043 ETOT= -1.988192 -1.990176 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953203 logg= -0.002084 ETOT= -3.976375 -3.980342 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906022 logg= -0.003813 ETOT= -7.946761 -7.952435 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906041 logg= -0.003933 ETOT= -7.947939 -7.954206 Density= 11.812263 logg= -0.008016 ETOT= -15.899915 -15.913622 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 11.812082 logg= -0.007865 ETOT= -15.895881 -15.908405 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906042 logg= -0.003932 ETOT= -7.947934 -7.954195 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953016 logg= -0.001937 ETOT= -3.974215 -3.977311 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 5.906043 logg= -0.003887 ETOT= -7.946138 -7.952012 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.812532 logg= -0.008156 ETOT= -15.902963 -15.917852 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 5.906077 logg= -0.003869 ETOT= -7.945062 -7.950848 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906049 logg= -0.003795 ETOT= -7.945815 -7.951436 Density= 2.953026 logg= -0.001897 ETOT= -3.972903 -3.975712 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 11.812082 logg= -0.007861 ETOT= -15.895940 -15.908455 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 2.953013 logg= -0.001907 ETOT= -3.973382 -3.976218 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906025 logg= -0.003815 ETOT= -7.946774 -7.952449 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 11.812145 logg= -0.007738 ETOT= -15.890166 -15.901749 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 5.906078 logg= -0.003871 ETOT= -7.945038 -7.950828 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.812261 logg= -0.008016 ETOT= -15.899884 -15.913590 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 2.953078 logg= -0.001992 ETOT= -3.975188 -3.978691 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906332 logg= -0.004109 ETOT= -7.952062 -7.959735 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906265 logg= -0.004083 ETOT= -7.951484 -7.958934 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.953027 logg= -0.001899 ETOT= -3.972881 -3.975693 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906125 logg= -0.004005 ETOT= -7.949935 -7.956780 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 5.906044 logg= -0.003889 ETOT= -7.946119 -7.952000 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953013 logg= -0.001909 ETOT= -3.973357 -3.976197 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953165 logg= -0.002056 ETOT= -3.976015 -3.979850 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Sum of eigenvalues= -9809.73215413086 eV TrLogG= -9818.02943944941 eV Ratio to renormalize= 0.999999967034 rho-rho_expected= 0.000017669634 nargs= 1 argi=dmft2.def 64) Finished k-point number 65 1 with #bands= 402 9) Finished k-point number 10 1 with #bands= 408 8) Finished k-point number 9 1 with #bands= 404 15) Finished k-point number 16 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 13) Finished k-point number 14 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 71) Finished k-point number 72 1 with #bands= 408 4) Finished k-point number 5 1 with #bands= 398 5) Finished k-point number 6 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 19) Finished k-point number 20 1 with #bands= 404 54) Finished k-point number 55 1 with #bands= 406 21) Finished k-point number 22 1 with #bands= 408 0) Finished k-point number 1 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 36) Finished k-point number 37 1 with #bands= 402 46) Finished k-point number 47 1 with #bands= 404 14) Finished k-point number 15 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 11) Finished k-point number 12 1 with #bands= 408 1) Finished k-point number 2 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 22) Finished k-point number 23 1 with #bands= 408 18) Finished k-point number 19 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 47) Finished k-point number 48 1 with #bands= 408 20) Finished k-point number 21 1 with #bands= 404 3) Finished k-point number 4 1 with #bands= 400 32) Finished k-point number 33 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 34) Finished k-point number 35 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 33) Finished k-point number 34 1 with #bands= 404 31) Finished k-point number 32 1 with #bands= 400 45) Finished k-point number 46 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 51) Finished k-point number 52 1 with #bands= 408 30) Finished k-point number 31 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 37) Finished k-point number 38 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 43) Finished k-point number 44 1 with #bands= 404 38) Finished k-point number 39 1 with #bands= 402 44) Finished k-point number 45 1 with #bands= 406 65) Finished k-point number 66 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 59) Finished k-point number 60 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 58) Finished k-point number 59 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 56) Finished k-point number 57 1 with #bands= 406 60) Finished k-point number 61 1 with #bands= 404 63) Finished k-point number 64 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750193206499140 0.750175629315724 0.759174892805124 0.759181333789875 0.759564445889305 0.759577834737974 0.750175439716783 0.750193163627714 0.759181334012350 0.759175048631455 0.759577834884548 0.759564445730839 0.750316285978266 0.750325719643277 0.759321877849793 0.759320935849712 0.759684874932790 0.759673613773521 0.750325596765313 0.750316359283745 0.759320856917363 0.759321956333502 0.759673614008326 0.759684875041546 0.750320578747036 0.750330018568404 0.759321505696669 0.759320431792589 0.759686559824042 0.759675279033851 0.750330091495863 0.750320573086123 0.759320424744168 0.759321391637268 0.759675278847986 0.759686560079506 0.750196334840466 0.750177103624465 0.759176862846812 0.759181710552271 0.759566416787931 0.759579799950669 0.750176951215455 0.750196336243771 0.759181668738903 0.759176945613712 0.759579799534353 0.759566417798619 0) Finished k-point number 1 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 15) Finished k-point number 16 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 26) Finished k-point number 27 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 31) Finished k-point number 32 1 with #bands= 400 34) Finished k-point number 35 1 with #bands= 404 7) Finished k-point number 8 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 6) Finished k-point number 7 1 with #bands= 402 66) Finished k-point number 67 1 with #bands= 406 37) Finished k-point number 38 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 54) Finished k-point number 55 1 with #bands= 406 18) Finished k-point number 19 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 33) Finished k-point number 34 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 46) Finished k-point number 47 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 44) Finished k-point number 45 1 with #bands= 406 11) Finished k-point number 12 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 9) Finished k-point number 10 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 10) Finished k-point number 11 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 59) Finished k-point number 60 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 69) Finished k-point number 70 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 70) Finished k-point number 71 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.86717412762734 Density= 536.005998651632 536.000000000000 EF 7.59506029551376 Density= 534.662587248649 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.57822668 0.55822669 0.599865E-02 -1.33741 1 0.57813738 0.55822669 0.548465E-02 -1.33741 2 0.57718834 0.57813738 -0.400918E-04 0.548465E-02 3 0.57719522 0.57718834 0.452143E-06 -0.400918E-04 4 0.57719515 0.57718834 0.397904E-10 -0.400918E-04 Absolute convergence of |F(X)|. Difference in EF= -0.0140347916 EF set to : 7.8531393360 new EF (no-mixing): 7.8531393360 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815087 logg= -0.009046 ETOT= -15.872064 -15.889189 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906047 logg= -0.003607 ETOT= -7.948514 -7.954491 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=624 Density= 5.906517 logg= -0.004005 ETOT= -7.941706 -7.948474 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906588 logg= -0.004009 ETOT= -7.940097 -7.946994 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906916 logg= -0.004196 ETOT= -7.939052 -7.946473 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.907158 logg= -0.004303 ETOT= -7.937436 -7.945290 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.813171 logg= -0.008015 ETOT= -15.880195 -15.893981 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 Density= 5.906516 logg= -0.004004 ETOT= -7.941727 -7.948494 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814316 logg= -0.008606 ETOT= -15.874904 -15.890612 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=627 Density= 11.813829 logg= -0.008392 ETOT= -15.878131 -15.892970 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813173 logg= -0.008018 ETOT= -15.880203 -15.893996 Density= 11.813032 logg= -0.008008 ETOT= -15.883465 -15.896998 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.907543 logg= -0.004522 ETOT= -7.936003 -7.944564 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=616 Density= 5.906589 logg= -0.004010 ETOT= -7.940123 -7.947023 Density= 11.812664 logg= -0.007886 ETOT= -15.888412 -15.901230 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814319 logg= -0.008610 ETOT= -15.874833 -15.890547 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906186 logg= -0.003793 ETOT= -7.944365 -7.950379 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906333 logg= -0.003945 ETOT= -7.944202 -7.950617 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907158 logg= -0.004304 ETOT= -7.937429 -7.945285 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.906167 logg= -0.003719 ETOT= -7.950465 -7.957265 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=618 Density= 5.906217 logg= -0.003778 ETOT= -7.943083 -7.949120 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.953027 logg= -0.001809 ETOT= -3.974248 -3.977248 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.813032 logg= -0.008009 ETOT= -15.883416 -15.896950 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906188 logg= -0.003796 ETOT= -7.944393 -7.950413 Density= 11.812428 logg= -0.007556 ETOT= -15.886109 -15.898189 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906132 logg= -0.003809 ETOT= -7.946528 -7.952636 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906132 logg= -0.003810 ETOT= -7.946521 -7.952629 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812427 logg= -0.007558 ETOT= -15.886155 -15.898236 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906055 logg= -0.003672 ETOT= -7.948025 -7.954040 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 5.906108 logg= -0.003797 ETOT= -7.948639 -7.955035 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812106 logg= -0.007246 ETOT= -15.892500 -15.903724 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906136 logg= -0.003746 ETOT= -7.950030 -7.956674 Density= 11.812276 logg= -0.007630 ETOT= -15.893077 -15.905358 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812167 logg= -0.007211 ETOT= -15.890331 -15.901327 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812376 logg= -0.007593 ETOT= -15.888789 -15.900836 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953162 logg= -0.001926 ETOT= -3.976076 -3.979811 Density= 11.812373 logg= -0.007591 ETOT= -15.888795 -15.900839 Density= 5.906217 logg= -0.003780 ETOT= -7.943074 -7.949114 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=626 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.953085 logg= -0.001863 ETOT= -3.975235 -3.978638 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906166 logg= -0.003716 ETOT= -7.950466 -7.957259 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 11.812109 logg= -0.007341 ETOT= -15.896121 -15.908146 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812275 logg= -0.007628 ETOT= -15.893089 -15.905363 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 1.476595 logg= -0.000978 ETOT= -1.988220 -1.990154 Density= 5.906050 logg= -0.003608 ETOT= -7.948525 -7.954504 Density= 11.812219 logg= -0.007592 ETOT= -15.897313 -15.910094 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812284 logg= -0.007497 ETOT= -15.900101 -15.913406 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.906328 logg= -0.003850 ETOT= -7.952155 -7.959628 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 2.953193 logg= -0.001955 ETOT= -3.976431 -3.980297 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812536 logg= -0.007638 ETOT= -15.903159 -15.917647 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 5.906042 logg= -0.003552 ETOT= -7.946846 -7.952234 Density= 11.812168 logg= -0.007216 ETOT= -15.890348 -15.901357 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 2.953026 logg= -0.001807 ETOT= -3.974258 -3.977253 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 11.812106 logg= -0.007250 ETOT= -15.892466 -15.903708 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906089 logg= -0.003608 ETOT= -7.945153 -7.950650 Density= 11.812109 logg= -0.007345 ETOT= -15.896062 -15.908096 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 2.953035 logg= -0.001766 ETOT= -3.972946 -3.975610 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953023 logg= -0.001777 ETOT= -3.973424 -3.976118 Density= 5.906056 logg= -0.003626 ETOT= -7.946228 -7.951842 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906135 logg= -0.003746 ETOT= -7.950028 -7.956672 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 11.812282 logg= -0.007497 ETOT= -15.900070 -15.913374 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.906067 logg= -0.003533 ETOT= -7.945901 -7.951232 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 5.906065 logg= -0.003532 ETOT= -7.945884 -7.951213 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953086 logg= -0.001862 ETOT= -3.975233 -3.978635 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953036 logg= -0.001768 ETOT= -3.972924 -3.975591 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906045 logg= -0.003554 ETOT= -7.946859 -7.952248 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953163 logg= -0.001926 ETOT= -3.976066 -3.979801 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906057 logg= -0.003629 ETOT= -7.946210 -7.951830 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906089 logg= -0.003610 ETOT= -7.945128 -7.950629 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906054 logg= -0.003673 ETOT= -7.948030 -7.954051 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 5.906267 logg= -0.003824 ETOT= -7.951582 -7.958832 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906328 logg= -0.003850 ETOT= -7.952164 -7.959636 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953024 logg= -0.001778 ETOT= -3.973399 -3.976098 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Sum of eigenvalues= -9809.85540803659 eV TrLogG= -9817.85228438736 eV Ratio to renormalize= 0.999999892095 rho-rho_expected= 0.000057837261 nargs= 1 argi=dmft2.def 66) Finished k-point number 67 1 with #bands= 406 65) Finished k-point number 66 1 with #bands= 408 64) Finished k-point number 65 1 with #bands= 402 71) Finished k-point number 72 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 5) Finished k-point number 6 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 13) Finished k-point number 14 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 67) Finished k-point number 68 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 24) Finished k-point number 25 1 with #bands= 400 60) Finished k-point number 61 1 with #bands= 404 41) Finished k-point number 42 1 with #bands= 400 18) Finished k-point number 19 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 38) Finished k-point number 39 1 with #bands= 402 33) Finished k-point number 34 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 22) Finished k-point number 23 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 36) Finished k-point number 37 1 with #bands= 402 35) Finished k-point number 36 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 26) Finished k-point number 27 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 15) Finished k-point number 16 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 23) Finished k-point number 24 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 29) Finished k-point number 30 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 39) Finished k-point number 40 1 with #bands= 400 32) Finished k-point number 33 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 14) Finished k-point number 15 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 19) Finished k-point number 20 1 with #bands= 404 0) Finished k-point number 1 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 40) Finished k-point number 41 1 with #bands= 404 28) Finished k-point number 29 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 31) Finished k-point number 32 1 with #bands= 400 43) Finished k-point number 44 1 with #bands= 404 11) Finished k-point number 12 1 with #bands= 408 8) Finished k-point number 9 1 with #bands= 404 1) Finished k-point number 2 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 20) Finished k-point number 21 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 69) Finished k-point number 70 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 56) Finished k-point number 57 1 with #bands= 406 61) Finished k-point number 62 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 53) Finished k-point number 54 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 63) Finished k-point number 64 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 51) Finished k-point number 52 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 48) Finished k-point number 49 1 with #bands= 406 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750202135338756 0.750182124195018 0.759187358132966 0.759191127556407 0.759572617096695 0.759585991290088 0.750182273796560 0.750202150304677 0.759191100955502 0.759187235766885 0.759585991385038 0.759572616985073 0.750325353986761 0.750334142114105 0.759332348489439 0.759331038727859 0.759693037678157 0.759681790901205 0.750334490644854 0.750325755257857 0.759330669637773 0.759332040894466 0.759681791033374 0.759693037578517 0.750329116580607 0.750337642277598 0.759332188604975 0.759330843900303 0.759694587189970 0.759683325289393 0.750337868233197 0.750329355450626 0.759330619158100 0.759331967590684 0.759683325415972 0.759694587519124 0.750205441972850 0.750187395274530 0.759185342144805 0.759191447603273 0.759574435566534 0.759587805970962 0.750187360189605 0.750205753926818 0.759191133440575 0.759185477282110 0.759587805746524 0.759574436947797 0) Finished k-point number 1 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 64) Finished k-point number 65 1 with #bands= 402 17) Finished k-point number 18 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 13) Finished k-point number 14 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 2) Finished k-point number 3 1 with #bands= 400 60) Finished k-point number 61 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 38) Finished k-point number 39 1 with #bands= 402 7) Finished k-point number 8 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 65) Finished k-point number 66 1 with #bands= 408 34) Finished k-point number 35 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 45) Finished k-point number 46 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 44) Finished k-point number 45 1 with #bands= 406 30) Finished k-point number 31 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 46) Finished k-point number 47 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 11) Finished k-point number 12 1 with #bands= 408 35) Finished k-point number 36 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 69) Finished k-point number 70 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 67) Finished k-point number 68 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 52) Finished k-point number 53 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 61) Finished k-point number 62 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.85313933598173 Density= 535.993934587132 536.000000000000 EF 8.12525316809531 Density= 536.112048827215 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.59719515 0.57719515 0.112049 -0.606541E-02 1 0.58719515 0.57719517 0.518562E-01 -0.606541E-02 2 0.58219516 0.57719492 0.232821E-01 -0.606541E-02 3 0.57969504 0.57719504 0.882691E-02 -0.606541E-02 4 0.57844504 0.57719498 0.145777E-02 -0.606541E-02 5 0.57820075 0.57719498 0.132168E-05 -0.606541E-02 6 0.57820053 0.57719498 0.189516E-09 -0.606541E-02 7 0.57820053 0.57820053 -0.408136E-09 0.189516E-09 8 0.57820053 0.57820053 -0.408136E-09 0.189516E-09 Absolute convergence of the X interval. Difference in EF= 0.0136789555 EF set to : 7.8668182915 new EF (no-mixing): 7.8668182915 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815193 logg= -0.009365 ETOT= -15.872010 -15.889317 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906595 logg= -0.004169 ETOT= -7.940100 -7.947131 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813860 logg= -0.008711 ETOT= -15.878125 -15.893232 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906524 logg= -0.004164 ETOT= -7.941709 -7.948611 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813185 logg= -0.008334 ETOT= -15.880201 -15.894255 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 Density= 5.907596 logg= -0.004681 ETOT= -7.935976 -7.944628 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.906931 logg= -0.004356 ETOT= -7.939049 -7.946605 Density= 5.907182 logg= -0.004463 ETOT= -7.937421 -7.945372 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907182 logg= -0.004463 ETOT= -7.937427 -7.945377 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.813046 logg= -0.008328 ETOT= -15.883422 -15.897224 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 11.814367 logg= -0.008928 ETOT= -15.874816 -15.890722 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813187 logg= -0.008337 ETOT= -15.880209 -15.894269 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906596 logg= -0.004170 ETOT= -7.940126 -7.947160 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814364 logg= -0.008925 ETOT= -15.874887 -15.890787 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906026 logg= -0.003766 ETOT= -7.948534 -7.954599 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=624 Density= 2.953016 logg= -0.001888 ETOT= -3.974259 -3.977302 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906127 logg= -0.003969 ETOT= -7.946532 -7.952799 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812672 logg= -0.008205 ETOT= -15.888422 -15.901527 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813046 logg= -0.008328 ETOT= -15.883471 -15.897272 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906184 logg= -0.003953 ETOT= -7.944374 -7.950545 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906217 logg= -0.003939 ETOT= -7.943082 -7.949256 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906337 logg= -0.004104 ETOT= -7.944207 -7.950765 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906127 logg= -0.003969 ETOT= -7.946539 -7.952806 Density= 5.906187 logg= -0.003956 ETOT= -7.944402 -7.950579 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812428 logg= -0.007876 ETOT= -15.886125 -15.898474 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906039 logg= -0.003832 ETOT= -7.948047 -7.954201 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 5.906524 logg= -0.004163 ETOT= -7.941730 -7.948630 Density= 5.906217 logg= -0.003938 ETOT= -7.943091 -7.949262 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812371 logg= -0.007910 ETOT= -15.888813 -15.901170 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906099 logg= -0.003956 ETOT= -7.948653 -7.955182 Density= 11.812427 logg= -0.007877 ETOT= -15.886171 -15.898523 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 11.812199 logg= -0.007910 ETOT= -15.897341 -15.910388 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812082 logg= -0.007565 ETOT= -15.892532 -15.904060 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812150 logg= -0.007531 ETOT= -15.890359 -15.901705 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906153 logg= -0.003874 ETOT= -7.950481 -7.957362 Density= 5.906124 logg= -0.003904 ETOT= -7.950045 -7.956777 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 5.906029 logg= -0.003767 ETOT= -7.948545 -7.954612 Density= 11.812374 logg= -0.007913 ETOT= -15.888807 -15.901168 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812266 logg= -0.007949 ETOT= -15.893098 -15.905693 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906051 logg= -0.003691 ETOT= -7.945901 -7.951408 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906154 logg= -0.003878 ETOT= -7.950480 -7.957368 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=618 Density= 5.906039 logg= -0.003831 ETOT= -7.948042 -7.954190 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812151 logg= -0.007536 ETOT= -15.890376 -15.901733 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 11.812265 logg= -0.007947 ETOT= -15.893111 -15.905699 Density= 11.812077 logg= -0.007660 ETOT= -15.896156 -15.908446 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812260 logg= -0.007815 ETOT= -15.900131 -15.913612 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 2.953016 logg= -0.001887 ETOT= -3.974268 -3.977307 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812541 logg= -0.007956 ETOT= -15.903171 -15.917836 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 2.953079 logg= -0.001942 ETOT= -3.975242 -3.978689 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906341 logg= -0.004009 ETOT= -7.952155 -7.959716 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 2.953169 logg= -0.002006 ETOT= -3.976076 -3.979855 Density= 5.906080 logg= -0.003768 ETOT= -7.945166 -7.950840 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906053 logg= -0.003693 ETOT= -7.945919 -7.951427 Density= 2.953028 logg= -0.001846 ETOT= -3.972954 -3.975707 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906044 logg= -0.003786 ETOT= -7.946244 -7.952005 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 11.812077 logg= -0.007663 ETOT= -15.896097 -15.908396 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906024 logg= -0.003712 ETOT= -7.946866 -7.952427 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953209 logg= -0.002034 ETOT= -3.976425 -3.980336 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906081 logg= -0.003770 ETOT= -7.945142 -7.950820 Density= 11.812082 logg= -0.007569 ETOT= -15.892498 -15.904046 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953014 logg= -0.001856 ETOT= -3.973434 -3.976214 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906123 logg= -0.003905 ETOT= -7.950043 -7.956775 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.953080 logg= -0.001942 ETOT= -3.975240 -3.978687 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 1.476603 logg= -0.001018 ETOT= -1.988217 -1.990173 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812258 logg= -0.007815 ETOT= -15.900100 -15.913580 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 2.953029 logg= -0.001848 ETOT= -3.972932 -3.975688 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953169 logg= -0.002006 ETOT= -3.976066 -3.979845 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953014 logg= -0.001858 ETOT= -3.973409 -3.976193 Density= 5.906027 logg= -0.003713 ETOT= -7.946879 -7.952441 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 5.906045 logg= -0.003788 ETOT= -7.946226 -7.951993 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906269 logg= -0.003983 ETOT= -7.951588 -7.958926 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906341 logg= -0.004009 ETOT= -7.952164 -7.959725 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Sum of eigenvalues= -9809.86515899938 eV TrLogG= -9818.02307259837 eV Ratio to renormalize= 0.999999957160 rho-rho_expected= 0.000022962266 nargs= 1 argi=dmft2.def 67) Finished k-point number 68 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 15) Finished k-point number 16 1 with #bands= 400 54) Finished k-point number 55 1 with #bands= 406 7) Finished k-point number 8 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 38) Finished k-point number 39 1 with #bands= 402 5) Finished k-point number 6 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 40) Finished k-point number 41 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 4) Finished k-point number 5 1 with #bands= 398 9) Finished k-point number 10 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 11) Finished k-point number 12 1 with #bands= 408 32) Finished k-point number 33 1 with #bands= 404 13) Finished k-point number 14 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 10) Finished k-point number 11 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 37) Finished k-point number 38 1 with #bands= 404 39) Finished k-point number 40 1 with #bands= 400 68) Finished k-point number 69 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 45) Finished k-point number 46 1 with #bands= 404 0) Finished k-point number 1 1 with #bands= 400 55) Finished k-point number 56 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 42) Finished k-point number 43 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 12) Finished k-point number 13 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 3) Finished k-point number 4 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 65) Finished k-point number 66 1 with #bands= 408 44) Finished k-point number 45 1 with #bands= 406 34) Finished k-point number 35 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 71) Finished k-point number 72 1 with #bands= 408 24) Finished k-point number 25 1 with #bands= 400 69) Finished k-point number 70 1 with #bands= 408 46) Finished k-point number 47 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 64) Finished k-point number 65 1 with #bands= 402 26) Finished k-point number 27 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 33) Finished k-point number 34 1 with #bands= 404 27) Finished k-point number 28 1 with #bands= 400 52) Finished k-point number 53 1 with #bands= 404 31) Finished k-point number 32 1 with #bands= 400 30) Finished k-point number 31 1 with #bands= 404 22) Finished k-point number 23 1 with #bands= 408 18) Finished k-point number 19 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 21) Finished k-point number 22 1 with #bands= 408 29) Finished k-point number 30 1 with #bands= 400 19) Finished k-point number 20 1 with #bands= 404 28) Finished k-point number 29 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 23) Finished k-point number 24 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 25) Finished k-point number 26 1 with #bands= 400 53) Finished k-point number 54 1 with #bands= 404 57) Finished k-point number 58 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 59) Finished k-point number 60 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 56) Finished k-point number 57 1 with #bands= 406 58) Finished k-point number 59 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750197100275015 0.750176645878655 0.759182584290732 0.759185543711173 0.759566905019339 0.759580278548898 0.750176691735592 0.750197058386136 0.759185598182398 0.759182541006648 0.759580279201798 0.759566905044919 0.750318577208733 0.750331040204898 0.759325120670330 0.759327156778815 0.759687317353096 0.759676071161800 0.750331033540722 0.750318493764961 0.759327216845977 0.759325046806941 0.759676071135516 0.759687317299134 0.750321121150763 0.750332981902939 0.759326254277974 0.759328443012625 0.759688833518950 0.759677572573208 0.750332870160758 0.750321093517459 0.759328482637527 0.759326363240801 0.759677572486525 0.759688833728375 0.750198277371045 0.750180114266815 0.759181886240711 0.759187184816220 0.759568687379317 0.759582060247455 0.750179964771289 0.750198053424355 0.759187392273286 0.759182021441435 0.759582059734974 0.759568688131799 0) Finished k-point number 1 1 with #bands= 400 25) Finished k-point number 26 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 27) Finished k-point number 28 1 with #bands= 400 26) Finished k-point number 27 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 39) Finished k-point number 40 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 17) Finished k-point number 18 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 13) Finished k-point number 14 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 38) Finished k-point number 39 1 with #bands= 402 37) Finished k-point number 38 1 with #bands= 404 7) Finished k-point number 8 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 45) Finished k-point number 46 1 with #bands= 404 36) Finished k-point number 37 1 with #bands= 402 43) Finished k-point number 44 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 40) Finished k-point number 41 1 with #bands= 404 52) Finished k-point number 53 1 with #bands= 404 8) Finished k-point number 9 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 32) Finished k-point number 33 1 with #bands= 404 20) Finished k-point number 21 1 with #bands= 404 65) Finished k-point number 66 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 66) Finished k-point number 67 1 with #bands= 406 46) Finished k-point number 47 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 30) Finished k-point number 31 1 with #bands= 404 33) Finished k-point number 34 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 11) Finished k-point number 12 1 with #bands= 408 44) Finished k-point number 45 1 with #bands= 406 35) Finished k-point number 36 1 with #bands= 408 23) Finished k-point number 24 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 51) Finished k-point number 52 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 71) Finished k-point number 72 1 with #bands= 408 47) Finished k-point number 48 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 50) Finished k-point number 51 1 with #bands= 404 56) Finished k-point number 57 1 with #bands= 406 49) Finished k-point number 50 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 53) Finished k-point number 54 1 with #bands= 404 59) Finished k-point number 60 1 with #bands= 408 58) Finished k-point number 59 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 Data-size pr_processor[MBy]= 2.178955 Total datasize is[MBy]= 209.1797 max_nbands= 408 nomega= 350 pr_proc= 1 nprocs= 96 EF 7.86681829150166 Density= 536.000301863062 536.000000000000 EF 7.59470445938808 Density= 534.619344874333 536.000000000000 Brent's Method Step XA XB F(XA) F(XB) 0 0.57820053 0.55820053 0.301863E-03 -1.38066 1 0.57819616 0.55820053 0.275359E-03 -1.38066 2 0.57815075 0.57819616 -0.800143E-07 0.275359E-03 3 0.57815076 0.57815075 0.355840E-10 -0.800143E-07 Absolute convergence of |F(X)|. Difference in EF= -0.0006771358 EF set to : 7.8661411557 new EF (no-mixing): 7.8661411557 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 5.906012 logg= -0.003785 ETOT= -7.948458 -7.954540 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=624 Density= 11.815226 logg= -0.009390 ETOT= -15.871820 -15.889152 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906621 logg= -0.004185 ETOT= -7.940000 -7.947043 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906543 logg= -0.004181 ETOT= -7.941612 -7.948528 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813907 logg= -0.008742 ETOT= -15.877926 -15.893058 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813238 logg= -0.008368 ETOT= -15.879999 -15.894080 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=628 Density= 5.906955 logg= -0.004371 ETOT= -7.938949 -7.946517 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.906622 logg= -0.004186 ETOT= -7.940025 -7.947072 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907612 logg= -0.004694 ETOT= -7.935881 -7.944545 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=616 Density= 11.813240 logg= -0.008371 ETOT= -15.880008 -15.894094 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.907206 logg= -0.004478 ETOT= -7.937321 -7.945286 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.907206 logg= -0.004477 ETOT= -7.937327 -7.945291 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.814413 logg= -0.008954 ETOT= -15.874688 -15.890614 Density= 11.813084 logg= -0.008361 ETOT= -15.883278 -15.897106 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 11.814415 logg= -0.008957 ETOT= -15.874617 -15.890549 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.812687 logg= -0.008239 ETOT= -15.888243 -15.901373 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906344 logg= -0.004122 ETOT= -7.944118 -7.950688 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813084 logg= -0.008362 ETOT= -15.883229 -15.897057 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906194 logg= -0.003971 ETOT= -7.944283 -7.950467 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906197 logg= -0.003974 ETOT= -7.944311 -7.950500 Density= 11.812465 logg= -0.007913 ETOT= -15.885933 -15.898311 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906124 logg= -0.003897 ETOT= -7.950413 -7.957317 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=618 Density= 5.906081 logg= -0.003974 ETOT= -7.948578 -7.955120 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906543 logg= -0.004180 ETOT= -7.941634 -7.948547 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906123 logg= -0.003987 ETOT= -7.946449 -7.952729 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906235 logg= -0.003956 ETOT= -7.942995 -7.949180 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812464 logg= -0.007914 ETOT= -15.885979 -15.898360 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812391 logg= -0.007947 ETOT= -15.888631 -15.901013 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=624 Density= 5.906123 logg= -0.003987 ETOT= -7.946457 -7.952735 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 2.953009 logg= -0.001898 ETOT= -3.974220 -3.977272 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812393 logg= -0.007949 ETOT= -15.888625 -15.901011 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906051 logg= -0.003711 ETOT= -7.945816 -7.951335 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812054 logg= -0.007698 ETOT= -15.896000 -15.908318 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906014 logg= -0.003786 ETOT= -7.948469 -7.954553 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 5.906235 logg= -0.003958 ETOT= -7.942986 -7.949174 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906097 logg= -0.003923 ETOT= -7.949976 -7.956724 Density= 2.953144 logg= -0.002014 ETOT= -3.976048 -3.979835 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 5.906291 logg= -0.004027 ETOT= -7.952100 -7.959675 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 11.812164 logg= -0.007946 ETOT= -15.897192 -15.910266 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812257 logg= -0.007983 ETOT= -15.892945 -15.905558 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 1.476588 logg= -0.001022 ETOT= -1.988205 -1.990164 Density= 11.812162 logg= -0.007570 ETOT= -15.890181 -15.901553 Density= 11.812258 logg= -0.007985 ETOT= -15.892933 -15.905553 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906123 logg= -0.003893 ETOT= -7.950414 -7.957311 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 5.906028 logg= -0.003850 ETOT= -7.947964 -7.954126 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812206 logg= -0.007851 ETOT= -15.899993 -15.913506 Density= 11.812082 logg= -0.007604 ETOT= -15.892362 -15.903918 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 2.953064 logg= -0.001951 ETOT= -3.975209 -3.978664 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906096 logg= -0.003923 ETOT= -7.949974 -7.956722 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 2.953180 logg= -0.002043 ETOT= -3.976401 -3.980318 Density= 11.812457 logg= -0.007991 ETOT= -15.903053 -15.917747 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=624 Density= 5.906087 logg= -0.003787 ETOT= -7.945078 -7.950764 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=626 Density= 11.812204 logg= -0.007851 ETOT= -15.899963 -15.913474 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.906019 logg= -0.003731 ETOT= -7.946783 -7.952357 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953028 logg= -0.001856 ETOT= -3.972912 -3.975671 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953065 logg= -0.001951 ETOT= -3.975207 -3.978661 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906027 logg= -0.003851 ETOT= -7.947969 -7.954137 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.953009 logg= -0.001896 ETOT= -3.974230 -3.977278 Density= 5.906087 logg= -0.003789 ETOT= -7.945053 -7.950744 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=626 Density= 11.812163 logg= -0.007575 ETOT= -15.890198 -15.901581 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 11.812082 logg= -0.007608 ETOT= -15.892328 -15.903903 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906053 logg= -0.003713 ETOT= -7.945833 -7.951355 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906044 logg= -0.003805 ETOT= -7.946159 -7.951934 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953011 logg= -0.001866 ETOT= -3.973393 -3.976180 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953145 logg= -0.002014 ETOT= -3.976038 -3.979825 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906022 logg= -0.003733 ETOT= -7.946796 -7.952372 Density= 2.953029 logg= -0.001858 ETOT= -3.972890 -3.975652 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 11.812054 logg= -0.007701 ETOT= -15.895941 -15.908268 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906045 logg= -0.003808 ETOT= -7.946140 -7.951922 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=626 Density= 5.906292 logg= -0.004026 ETOT= -7.952109 -7.959684 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953012 logg= -0.001868 ETOT= -3.973368 -3.976159 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906227 logg= -0.004001 ETOT= -7.951529 -7.958882 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Sum of eigenvalues= -9809.76023093616 eV TrLogG= -9817.93501035447 eV Ratio to renormalize= 0.999999965329 rho-rho_expected= 0.000018583678 nargs= 1 argi=dmft2.def 65) Finished k-point number 66 1 with #bands= 408 7) Finished k-point number 8 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 11) Finished k-point number 12 1 with #bands= 408 13) Finished k-point number 14 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 16) Finished k-point number 17 1 with #bands= 400 34) Finished k-point number 35 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 17) Finished k-point number 18 1 with #bands= 400 43) Finished k-point number 44 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 38) Finished k-point number 39 1 with #bands= 402 67) Finished k-point number 68 1 with #bands= 408 9) Finished k-point number 10 1 with #bands= 408 26) Finished k-point number 27 1 with #bands= 400 8) Finished k-point number 9 1 with #bands= 404 22) Finished k-point number 23 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 15) Finished k-point number 16 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 20) Finished k-point number 21 1 with #bands= 404 39) Finished k-point number 40 1 with #bands= 400 21) Finished k-point number 22 1 with #bands= 408 37) Finished k-point number 38 1 with #bands= 404 25) Finished k-point number 26 1 with #bands= 400 45) Finished k-point number 46 1 with #bands= 404 30) Finished k-point number 31 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 0) Finished k-point number 1 1 with #bands= 400 33) Finished k-point number 34 1 with #bands= 404 29) Finished k-point number 30 1 with #bands= 400 1) Finished k-point number 2 1 with #bands= 400 42) Finished k-point number 43 1 with #bands= 404 41) Finished k-point number 42 1 with #bands= 400 40) Finished k-point number 41 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 31) Finished k-point number 32 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 14) Finished k-point number 15 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 12) Finished k-point number 13 1 with #bands= 400 66) Finished k-point number 67 1 with #bands= 406 24) Finished k-point number 25 1 with #bands= 400 23) Finished k-point number 24 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 36) Finished k-point number 37 1 with #bands= 402 47) Finished k-point number 48 1 with #bands= 408 44) Finished k-point number 45 1 with #bands= 406 32) Finished k-point number 33 1 with #bands= 404 46) Finished k-point number 47 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 64) Finished k-point number 65 1 with #bands= 402 50) Finished k-point number 51 1 with #bands= 404 63) Finished k-point number 64 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 57) Finished k-point number 58 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 54) Finished k-point number 55 1 with #bands= 406 61) Finished k-point number 62 1 with #bands= 408 48) Finished k-point number 49 1 with #bands= 406 55) Finished k-point number 56 1 with #bands= 404 56) Finished k-point number 57 1 with #bands= 406 60) Finished k-point number 61 1 with #bands= 404 58) Finished k-point number 59 1 with #bands= 408 59) Finished k-point number 60 1 with #bands= 408 62) Finished k-point number 63 1 with #bands= 404 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750202994562274 0.750182380969407 0.759187019173049 0.759190160416419 0.759572537727583 0.759585911207257 0.750182352571710 0.750203030937502 0.759190101090588 0.759187107189423 0.759585911431574 0.759572537582616 0.750324715139549 0.750336466224635 0.759329952459810 0.759331262815907 0.759692953702985 0.759681713014289 0.750336473944173 0.750324734163258 0.759331268847399 0.759329845555073 0.759681713091946 0.759692953446233 0.750328470618728 0.750339710417674 0.759330166509205 0.759331313580944 0.759694535114996 0.759683279157657 0.750339637362456 0.750328617388846 0.759331160284122 0.759330269600498 0.759683279088715 0.759694535147112 0.750204344488322 0.750186968050816 0.759185441844165 0.759191986405744 0.759574385993883 0.759587755571420 0.750186924023603 0.750204377945015 0.759191942158384 0.759185382935472 0.759587755216702 0.759574387085391 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815123 logg= -0.008998 ETOT= -15.872112 -15.889036 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813106 logg= -0.007977 ETOT= -15.880311 -15.893984 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=630 Density= 5.906479 logg= -0.003986 ETOT= -7.941767 -7.948479 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906893 logg= -0.004176 ETOT= -7.939102 -7.946466 Density= 5.905970 logg= -0.003592 ETOT= -7.948602 -7.954480 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=626 Density= 11.813107 logg= -0.007980 ETOT= -15.880319 -15.893998 Density= 5.906556 logg= -0.003991 ETOT= -7.940181 -7.947024 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813784 logg= -0.008351 ETOT= -15.878232 -15.892956 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.907147 logg= -0.004281 ETOT= -7.937478 -7.945237 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 5.906555 logg= -0.003990 ETOT= -7.940155 -7.946995 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814298 logg= -0.008566 ETOT= -15.874918 -15.890443 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.907561 logg= -0.004498 ETOT= -7.936027 -7.944487 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.814295 logg= -0.008563 ETOT= -15.874989 -15.890508 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.812956 logg= -0.007972 ETOT= -15.883539 -15.896960 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 11.812956 logg= -0.007971 ETOT= -15.883588 -15.897008 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.812568 logg= -0.007851 ETOT= -15.888549 -15.901272 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906479 logg= -0.003985 ETOT= -7.941789 -7.948498 Density= 5.906285 logg= -0.003927 ETOT= -7.944271 -7.950637 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907148 logg= -0.004282 ETOT= -7.937472 -7.945233 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812334 logg= -0.007523 ETOT= -15.886245 -15.898216 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906071 logg= -0.003793 ETOT= -7.946606 -7.952681 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906170 logg= -0.003763 ETOT= -7.943142 -7.949127 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812333 logg= -0.007525 ETOT= -15.886291 -15.898265 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906170 logg= -0.003761 ETOT= -7.943151 -7.949133 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812153 logg= -0.007596 ETOT= -15.893244 -15.905451 Density= 5.906136 logg= -0.003780 ETOT= -7.944465 -7.950451 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906133 logg= -0.003777 ETOT= -7.944437 -7.950417 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812271 logg= -0.007561 ETOT= -15.888933 -15.900913 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812042 logg= -0.007181 ETOT= -15.890488 -15.901454 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.811972 logg= -0.007216 ETOT= -15.892663 -15.903813 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.952988 logg= -0.001801 ETOT= -3.974292 -3.977242 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906093 logg= -0.003700 ETOT= -7.950551 -7.957245 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 5.905983 logg= -0.003657 ETOT= -7.948109 -7.954068 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906040 logg= -0.003781 ETOT= -7.948721 -7.955060 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906071 logg= -0.003794 ETOT= -7.946598 -7.952675 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 2.953172 logg= -0.001946 ETOT= -3.976465 -3.980281 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812268 logg= -0.007558 ETOT= -15.888939 -15.900915 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812141 logg= -0.007466 ETOT= -15.900270 -15.913376 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.905973 logg= -0.003593 ETOT= -7.948613 -7.954493 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812154 logg= -0.007598 ETOT= -15.893232 -15.905445 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906064 logg= -0.003730 ETOT= -7.950114 -7.956659 Density= 11.812083 logg= -0.007560 ETOT= -15.897478 -15.910145 Density= 5.906027 logg= -0.003593 ETOT= -7.945231 -7.950715 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=623 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953135 logg= -0.001918 ETOT= -3.976113 -3.979798 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906273 logg= -0.003834 ETOT= -7.952240 -7.959612 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.952986 logg= -0.001769 ETOT= -3.973467 -3.976153 Density= 2.953000 logg= -0.001759 ETOT= -3.972988 -3.975646 Density= 5.906094 logg= -0.003704 ETOT= -7.950550 -7.957250 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=618 Density= 5.905990 logg= -0.003614 ETOT= -7.946291 -7.951869 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953049 logg= -0.001855 ETOT= -3.975277 -3.978631 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.811964 logg= -0.007311 ETOT= -15.896291 -15.908202 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 1.476584 logg= -0.000974 ETOT= -1.988237 -1.990145 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.905989 logg= -0.003611 ETOT= -7.946310 -7.951882 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.905997 logg= -0.003519 ETOT= -7.945985 -7.951304 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 5.905971 logg= -0.003539 ETOT= -7.946945 -7.952318 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 2.953050 logg= -0.001855 ETOT= -3.975276 -3.978628 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.811972 logg= -0.007220 ETOT= -15.892629 -15.903798 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.952988 logg= -0.001800 ETOT= -3.974302 -3.977248 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.905982 logg= -0.003657 ETOT= -7.948115 -7.954079 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812139 logg= -0.007466 ETOT= -15.900239 -15.913344 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.905994 logg= -0.003517 ETOT= -7.945968 -7.951284 Density= 11.811964 logg= -0.007314 ETOT= -15.896232 -15.908152 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.905968 logg= -0.003538 ETOT= -7.946932 -7.952303 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906272 logg= -0.003834 ETOT= -7.952231 -7.959603 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 5.906063 logg= -0.003730 ETOT= -7.950112 -7.956657 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812411 logg= -0.007606 ETOT= -15.903318 -15.917605 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 11.812043 logg= -0.007187 ETOT= -15.890505 -15.901482 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 2.953001 logg= -0.001761 ETOT= -3.972966 -3.975627 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906027 logg= -0.003595 ETOT= -7.945207 -7.950694 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.952987 logg= -0.001771 ETOT= -3.973442 -3.976132 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.953135 logg= -0.001918 ETOT= -3.976103 -3.979789 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906204 logg= -0.003808 ETOT= -7.951662 -7.958811 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Sum of eigenvalues= -9809.94353777578 eV TrLogG= -9817.86706589860 eV Ratio to renormalize= 1.000008690658 rho-rho_expected=-0.004658152075 nargs= 1 argi=dmft2.def 59) Finished k-point number 60 1 with #bands= 408 10) Finished k-point number 11 1 with #bands= 408 69) Finished k-point number 70 1 with #bands= 408 68) Finished k-point number 69 1 with #bands= 408 70) Finished k-point number 71 1 with #bands= 408 1) Finished k-point number 2 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 11) Finished k-point number 12 1 with #bands= 408 13) Finished k-point number 14 1 with #bands= 400 48) Finished k-point number 49 1 with #bands= 406 40) Finished k-point number 41 1 with #bands= 404 18) Finished k-point number 19 1 with #bands= 404 22) Finished k-point number 23 1 with #bands= 408 41) Finished k-point number 42 1 with #bands= 400 45) Finished k-point number 46 1 with #bands= 404 38) Finished k-point number 39 1 with #bands= 402 20) Finished k-point number 21 1 with #bands= 404 35) Finished k-point number 36 1 with #bands= 408 36) Finished k-point number 37 1 with #bands= 402 39) Finished k-point number 40 1 with #bands= 400 28) Finished k-point number 29 1 with #bands= 400 42) Finished k-point number 43 1 with #bands= 404 43) Finished k-point number 44 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 17) Finished k-point number 18 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 33) Finished k-point number 34 1 with #bands= 404 37) Finished k-point number 38 1 with #bands= 404 25) Finished k-point number 26 1 with #bands= 400 56) Finished k-point number 57 1 with #bands= 406 8) Finished k-point number 9 1 with #bands= 404 14) Finished k-point number 15 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 6) Finished k-point number 7 1 with #bands= 402 9) Finished k-point number 10 1 with #bands= 408 34) Finished k-point number 35 1 with #bands= 404 29) Finished k-point number 30 1 with #bands= 400 19) Finished k-point number 20 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 31) Finished k-point number 32 1 with #bands= 400 44) Finished k-point number 45 1 with #bands= 406 21) Finished k-point number 22 1 with #bands= 408 0) Finished k-point number 1 1 with #bands= 400 46) Finished k-point number 47 1 with #bands= 404 15) Finished k-point number 16 1 with #bands= 400 2) Finished k-point number 3 1 with #bands= 400 5) Finished k-point number 6 1 with #bands= 400 71) Finished k-point number 72 1 with #bands= 408 26) Finished k-point number 27 1 with #bands= 400 12) Finished k-point number 13 1 with #bands= 400 4) Finished k-point number 5 1 with #bands= 398 3) Finished k-point number 4 1 with #bands= 400 30) Finished k-point number 31 1 with #bands= 404 16) Finished k-point number 17 1 with #bands= 400 27) Finished k-point number 28 1 with #bands= 400 32) Finished k-point number 33 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 67) Finished k-point number 68 1 with #bands= 408 65) Finished k-point number 66 1 with #bands= 408 60) Finished k-point number 61 1 with #bands= 404 53) Finished k-point number 54 1 with #bands= 404 62) Finished k-point number 63 1 with #bands= 404 63) Finished k-point number 64 1 with #bands= 408 49) Finished k-point number 50 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 55) Finished k-point number 56 1 with #bands= 404 58) Finished k-point number 59 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 57) Finished k-point number 58 1 with #bands= 408 50) Finished k-point number 51 1 with #bands= 404 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750189124451508 0.750167561398589 0.759172872230357 0.759174762033531 0.759559610150589 0.759573007097661 0.750167520590505 0.750189109502751 0.759174724828104 0.759172888595880 0.759573007339623 0.759559609657716 0.750314250971657 0.750322592247787 0.759314381709132 0.759313048577110 0.759680050405296 0.759668781403827 0.750322600346414 0.750314267346811 0.759313094605594 0.759314353203908 0.759668781591054 0.759680050370848 0.750316053208961 0.750325307154988 0.759313726782209 0.759312868324349 0.759680972516154 0.759669684478617 0.750325838696541 0.750316055497557 0.759312934822292 0.759313182783360 0.759669684723820 0.759680973035905 0.750190029826922 0.750169833878909 0.759172158625061 0.759175500803811 0.759560831416913 0.759574223334481 0.750169768779251 0.750189256839082 0.759176255205242 0.759172170340789 0.759574222847122 0.759560832409638 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 11.815252 logg= -0.009445 ETOT= -15.871437 -15.888841 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906577 logg= -0.004207 ETOT= -7.941409 -7.948358 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.813288 logg= -0.008420 ETOT= -15.879603 -15.893750 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=628 Density= 5.907223 logg= -0.004504 ETOT= -7.937133 -7.945132 Density= 11.814450 logg= -0.009011 ETOT= -15.874229 -15.890232 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.812784 logg= -0.008291 ETOT= -15.887819 -15.901014 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.907625 logg= -0.004721 ETOT= -7.935690 -7.944390 Density= 5.906978 logg= -0.004397 ETOT= -7.938752 -7.946354 Density= 11.813955 logg= -0.008795 ETOT= -15.877531 -15.892730 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=616 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.814447 logg= -0.009007 ETOT= -15.874300 -15.890297 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 5.906393 logg= -0.004148 ETOT= -7.943906 -7.950508 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906647 logg= -0.004212 ETOT= -7.939827 -7.946907 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906646 logg= -0.004211 ETOT= -7.939801 -7.946879 Density= 11.813152 logg= -0.008414 ETOT= -15.882823 -15.896717 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.813289 logg= -0.008422 ETOT= -15.879611 -15.893765 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.907224 logg= -0.004504 ETOT= -7.937127 -7.945128 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=622 Density= 5.906086 logg= -0.003811 ETOT= -7.948232 -7.954349 Density= 11.813152 logg= -0.008413 ETOT= -15.882871 -15.896766 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=624 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.906576 logg= -0.004206 ETOT= -7.941431 -7.948377 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906187 logg= -0.004013 ETOT= -7.946236 -7.952547 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906241 logg= -0.003997 ETOT= -7.944072 -7.950287 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812539 logg= -0.007963 ETOT= -15.885523 -15.897967 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906187 logg= -0.004013 ETOT= -7.946228 -7.952540 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906244 logg= -0.004000 ETOT= -7.944100 -7.950321 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906272 logg= -0.003982 ETOT= -7.942790 -7.949008 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812538 logg= -0.007965 ETOT= -15.885568 -15.898015 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 11.812386 logg= -0.008037 ETOT= -15.892492 -15.905176 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906100 logg= -0.003876 ETOT= -7.947739 -7.953935 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 5.906160 logg= -0.004001 ETOT= -7.948349 -7.954925 Density= 11.812487 logg= -0.008000 ETOT= -15.888203 -15.900653 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812485 logg= -0.007998 ETOT= -15.888209 -15.900655 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=624 Density= 11.812201 logg= -0.007655 ETOT= -15.891926 -15.903545 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906273 logg= -0.003983 ETOT= -7.942780 -7.949002 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812385 logg= -0.008035 ETOT= -15.892504 -15.905182 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906089 logg= -0.003812 ETOT= -7.948243 -7.954362 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 5.906099 logg= -0.003877 ETOT= -7.947744 -7.953945 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 11.812321 logg= -0.007999 ETOT= -15.896733 -15.909875 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 11.812372 logg= -0.007905 ETOT= -15.899530 -15.913115 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 11.812632 logg= -0.008045 ETOT= -15.902584 -15.917351 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=624 Density= 5.906110 logg= -0.003736 ETOT= -7.945598 -7.951148 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906206 logg= -0.003920 ETOT= -7.950183 -7.957116 Density= 5.906180 logg= -0.003949 ETOT= -7.949744 -7.956529 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 11.812265 logg= -0.007620 ETOT= -15.889755 -15.901187 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906379 logg= -0.004054 ETOT= -7.951866 -7.959478 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 11.812199 logg= -0.007749 ETOT= -15.895549 -15.907934 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906179 logg= -0.003950 ETOT= -7.949742 -7.956527 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=620 Density= 5.906207 logg= -0.003923 ETOT= -7.950182 -7.957122 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=618 Density= 2.953058 logg= -0.001869 ETOT= -3.972803 -3.975578 Density= 11.812267 logg= -0.007625 ETOT= -15.889771 -15.901215 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 5.906103 logg= -0.003831 ETOT= -7.945941 -7.951748 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953046 logg= -0.001909 ETOT= -3.974117 -3.977182 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=618 Density= 5.906088 logg= -0.003759 ETOT= -7.946575 -7.952181 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953224 logg= -0.002056 ETOT= -3.976283 -3.980219 Density= 2.953044 logg= -0.001879 ETOT= -3.973282 -3.976084 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.906084 logg= -0.003757 ETOT= -7.946562 -7.952167 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 2.953046 logg= -0.001911 ETOT= -3.974107 -3.977177 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906138 logg= -0.003812 ETOT= -7.944864 -7.950581 Density= 5.906112 logg= -0.003738 ETOT= -7.945616 -7.951168 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=630 Density= 11.812201 logg= -0.007659 ETOT= -15.891892 -15.903531 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 2.953188 logg= -0.002028 ETOT= -3.975931 -3.979736 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953106 logg= -0.001964 ETOT= -3.975091 -3.978564 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 1.476610 logg= -0.001029 ETOT= -1.988146 -1.990114 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953045 logg= -0.001881 ETOT= -3.973257 -3.976063 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 11.812371 logg= -0.007905 ETOT= -15.899499 -15.913084 Density= 2.953189 logg= -0.002028 ETOT= -3.975921 -3.979726 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812198 logg= -0.007753 ETOT= -15.895491 -15.907884 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 5.906315 logg= -0.004028 ETOT= -7.951294 -7.958684 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.953106 logg= -0.001965 ETOT= -3.975093 -3.978566 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906139 logg= -0.003814 ETOT= -7.944840 -7.950561 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906104 logg= -0.003833 ETOT= -7.945923 -7.951736 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.906380 logg= -0.004054 ETOT= -7.951875 -7.959487 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 2.953059 logg= -0.001870 ETOT= -3.972781 -3.975558 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Sum of eigenvalues= -9809.49514542938 eV TrLogG= -9817.71131663039 eV Ratio to renormalize= 0.999990881023 rho-rho_expected= 0.004887816485 nargs= 1 argi=dmft2.def 69) Finished k-point number 70 1 with #bands= 408 65) Finished k-point number 66 1 with #bands= 408 67) Finished k-point number 68 1 with #bands= 408 63) Finished k-point number 64 1 with #bands= 408 13) Finished k-point number 14 1 with #bands= 400 64) Finished k-point number 65 1 with #bands= 402 14) Finished k-point number 15 1 with #bands= 400 6) Finished k-point number 7 1 with #bands= 402 2) Finished k-point number 3 1 with #bands= 400 7) Finished k-point number 8 1 with #bands= 404 17) Finished k-point number 18 1 with #bands= 400 9) Finished k-point number 10 1 with #bands= 408 18) Finished k-point number 19 1 with #bands= 404 23) Finished k-point number 24 1 with #bands= 408 16) Finished k-point number 17 1 with #bands= 400 37) Finished k-point number 38 1 with #bands= 404 26) Finished k-point number 27 1 with #bands= 400 15) Finished k-point number 16 1 with #bands= 400 46) Finished k-point number 47 1 with #bands= 404 1) Finished k-point number 2 1 with #bands= 400 3) Finished k-point number 4 1 with #bands= 400 43) Finished k-point number 44 1 with #bands= 404 42) Finished k-point number 43 1 with #bands= 404 10) Finished k-point number 11 1 with #bands= 408 21) Finished k-point number 22 1 with #bands= 408 28) Finished k-point number 29 1 with #bands= 400 31) Finished k-point number 32 1 with #bands= 400 40) Finished k-point number 41 1 with #bands= 404 19) Finished k-point number 20 1 with #bands= 404 0) Finished k-point number 1 1 with #bands= 400 41) Finished k-point number 42 1 with #bands= 400 44) Finished k-point number 45 1 with #bands= 406 30) Finished k-point number 31 1 with #bands= 404 66) Finished k-point number 67 1 with #bands= 406 4) Finished k-point number 5 1 with #bands= 398 39) Finished k-point number 40 1 with #bands= 400 29) Finished k-point number 30 1 with #bands= 400 24) Finished k-point number 25 1 with #bands= 400 45) Finished k-point number 46 1 with #bands= 404 34) Finished k-point number 35 1 with #bands= 404 38) Finished k-point number 39 1 with #bands= 402 12) Finished k-point number 13 1 with #bands= 400 56) Finished k-point number 57 1 with #bands= 406 50) Finished k-point number 51 1 with #bands= 404 49) Finished k-point number 50 1 with #bands= 408 11) Finished k-point number 12 1 with #bands= 408 22) Finished k-point number 23 1 with #bands= 408 5) Finished k-point number 6 1 with #bands= 400 8) Finished k-point number 9 1 with #bands= 404 27) Finished k-point number 28 1 with #bands= 400 53) Finished k-point number 54 1 with #bands= 404 25) Finished k-point number 26 1 with #bands= 400 20) Finished k-point number 21 1 with #bands= 404 58) Finished k-point number 59 1 with #bands= 408 36) Finished k-point number 37 1 with #bands= 402 35) Finished k-point number 36 1 with #bands= 408 33) Finished k-point number 34 1 with #bands= 404 47) Finished k-point number 48 1 with #bands= 408 32) Finished k-point number 33 1 with #bands= 404 70) Finished k-point number 71 1 with #bands= 408 71) Finished k-point number 72 1 with #bands= 408 51) Finished k-point number 52 1 with #bands= 408 55) Finished k-point number 56 1 with #bands= 404 68) Finished k-point number 69 1 with #bands= 408 52) Finished k-point number 53 1 with #bands= 404 60) Finished k-point number 61 1 with #bands= 404 57) Finished k-point number 58 1 with #bands= 408 61) Finished k-point number 62 1 with #bands= 408 54) Finished k-point number 55 1 with #bands= 406 48) Finished k-point number 49 1 with #bands= 406 62) Finished k-point number 63 1 with #bands= 404 59) Finished k-point number 60 1 with #bands= 408 Renormalizing Gloc to account for the interstitials Z due to missing-interstitials= 0.750196291693622 0.750177330308671 0.759178294846300 0.759182763453771 0.759567193169040 0.759580577171634 0.750177144379133 0.750196431968923 0.759182626165738 0.759178475761711 0.759580577131330 0.759567193280233 0.750321317294935 0.750328578625780 0.759324055043276 0.759320970599675 0.759687624426801 0.759676367808726 0.750328728595949 0.750321523170000 0.759320770593118 0.759323917828185 0.759676367600638 0.759687624536301 0.750324338068680 0.750332706920652 0.759323054880428 0.759321003875701 0.759688999641420 0.759677720891067 0.750332594293619 0.750324249891756 0.759321130901982 0.759323156559603 0.759677720881085 0.759688999611726 0.750198883449221 0.750178685674185 0.759179165946092 0.759183131095297 0.759568857932487 0.759582239324793 0.750178936018297 0.750199168976884 0.759182835144388 0.759178916277364 0.759582238460386 0.759568859134827 mpr_proc= 1 myrank= 0 nprocs= 96 nkpt= 1 Density= 5.905961 logg= -0.003589 ETOT= -7.948307 -7.954198 64) Finished k-point 65 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=730 DM_nemaxx=628 Density= 5.906467 logg= -0.003985 ETOT= -7.941476 -7.948199 27) Finished k-point 28 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.815090 logg= -0.008998 ETOT= -15.871536 -15.888485 0) Finished k-point 1 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 5.906876 logg= -0.004175 ETOT= -7.938814 -7.946189 15) Finished k-point 16 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.814257 logg= -0.008562 ETOT= -15.874416 -15.889959 12) Finished k-point 13 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 5.907544 logg= -0.004497 ETOT= -7.935739 -7.944212 Density= 5.906277 logg= -0.003926 ETOT= -7.943976 -7.950353 1) Finished k-point 2 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 29) Finished k-point 30 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906539 logg= -0.003990 ETOT= -7.939867 -7.946718 5) Finished k-point 6 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906540 logg= -0.003991 ETOT= -7.939893 -7.946747 25) Finished k-point 26 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=626 Density= 11.813750 logg= -0.008350 ETOT= -15.877656 -15.892402 14) Finished k-point 15 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 11.813073 logg= -0.007977 ETOT= -15.879734 -15.893429 4) Finished k-point 5 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=726 DM_nemaxx=632 Density= 5.907129 logg= -0.004282 ETOT= -7.937185 -7.944958 3) Finished k-point 4 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812552 logg= -0.007847 ETOT= -15.887960 -15.900704 Density= 5.907128 logg= -0.004281 ETOT= -7.937191 -7.944963 28) Finished k-point 29 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 13) Finished k-point 14 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=620 Density= 11.814260 logg= -0.008566 ETOT= -15.874345 -15.889894 2) Finished k-point 3 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=628 Density= 11.812931 logg= -0.007970 ETOT= -15.882957 -15.896400 Density= 11.813075 logg= -0.007979 ETOT= -15.879743 -15.893443 16) Finished k-point 17 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 24) Finished k-point 25 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=632 Density= 11.812931 logg= -0.007970 ETOT= -15.883006 -15.896448 26) Finished k-point 27 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=630 Density= 5.906124 logg= -0.003775 ETOT= -7.944143 -7.950133 39) Finished k-point 40 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 5.906466 logg= -0.003984 ETOT= -7.941498 -7.948218 17) Finished k-point 18 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 2.952984 logg= -0.001800 ETOT= -3.974145 -3.977101 65) Finished k-point 66 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 5.906065 logg= -0.003791 ETOT= -7.946310 -7.952395 31) Finished k-point 32 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 11.812250 logg= -0.007555 ETOT= -15.888352 -15.900347 38) Finished k-point 39 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.905963 logg= -0.003590 ETOT= -7.948318 -7.954212 34) Finished k-point 35 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906158 logg= -0.003760 ETOT= -7.942859 -7.948852 7) Finished k-point 8 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906064 logg= -0.003791 ETOT= -7.946302 -7.952388 41) Finished k-point 42 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=728 DM_nemaxx=624 Density= 2.953131 logg= -0.001916 ETOT= -3.975965 -3.979657 69) Finished k-point 70 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906126 logg= -0.003778 ETOT= -7.944172 -7.950167 Density= 11.812311 logg= -0.007521 ETOT= -15.885662 -15.897654 19) Finished k-point 20 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 6) Finished k-point 7 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 11.812253 logg= -0.007558 ETOT= -15.888346 -15.900345 18) Finished k-point 19 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.811948 logg= -0.007309 ETOT= -15.895642 -15.907584 52) Finished k-point 53 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.812141 logg= -0.007593 ETOT= -15.892640 -15.904873 Density= 11.812069 logg= -0.007554 ETOT= -15.896885 -15.909575 40) Finished k-point 41 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 42) Finished k-point 43 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812310 logg= -0.007523 ETOT= -15.885708 -15.897703 36) Finished k-point 37 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=730 DM_nemaxx=630 Density= 5.906084 logg= -0.003700 ETOT= -7.950255 -7.956969 66) Finished k-point 67 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=622 Density= 11.811956 logg= -0.007212 ETOT= -15.892074 -15.903243 20) Finished k-point 21 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 11.811957 logg= -0.007216 ETOT= -15.892040 -15.903228 Density= 11.812140 logg= -0.007591 ETOT= -15.892652 -15.904879 50) Finished k-point 51 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 30) Finished k-point 31 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 2.953044 logg= -0.001853 ETOT= -3.975130 -3.978490 67) Finished k-point 68 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 11.812026 logg= -0.007178 ETOT= -15.889900 -15.900883 8) Finished k-point 9 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 Density= 5.906083 logg= -0.003697 ETOT= -7.950256 -7.956963 46) Finished k-point 47 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=622 Density= 11.811948 logg= -0.007305 ETOT= -15.895700 -15.907634 Density= 5.905974 logg= -0.003655 ETOT= -7.947820 -7.953795 32) Finished k-point 33 1 with nemin= 1 nemax=762 DM_nemin=329 DM_nemax=732 DM_nemaxx=632 53) Finished k-point 54 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906264 logg= -0.003830 ETOT= -7.951934 -7.959320 68) Finished k-point 69 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 11.812394 logg= -0.007598 ETOT= -15.902727 -15.917041 56) Finished k-point 57 1 with nemin= 1 nemax=766 DM_nemin=329 DM_nemax=734 DM_nemaxx=626 Density= 5.906055 logg= -0.003727 ETOT= -7.949817 -7.956375 55) Finished k-point 56 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 11.812123 logg= -0.007459 ETOT= -15.899680 -15.912812 44) Finished k-point 45 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=630 Density= 5.905975 logg= -0.003654 ETOT= -7.947814 -7.953784 33) Finished k-point 34 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906055 logg= -0.003726 ETOT= -7.949819 -7.956377 45) Finished k-point 46 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 2.952996 logg= -0.001758 ETOT= -3.972840 -3.975503 Density= 5.906034 logg= -0.003778 ETOT= -7.948425 -7.954775 11) Finished k-point 12 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 43) Finished k-point 44 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=732 DM_nemaxx=626 Density= 2.953169 logg= -0.001944 ETOT= -3.976316 -3.980139 Density= 5.906158 logg= -0.003762 ETOT= -7.942850 -7.948846 70) Finished k-point 71 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 37) Finished k-point 38 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=732 DM_nemaxx=624 Density= 5.906018 logg= -0.003591 ETOT= -7.944937 -7.950429 9) Finished k-point 10 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 5.905981 logg= -0.003609 ETOT= -7.946015 -7.951597 21) Finished k-point 22 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.952982 logg= -0.001768 ETOT= -3.973320 -3.976010 23) Finished k-point 24 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.905987 logg= -0.003515 ETOT= -7.945673 -7.950998 60) Finished k-point 61 1 with nemin= 1 nemax=758 DM_nemin=329 DM_nemax=732 DM_nemaxx=628 Density= 5.906019 logg= -0.003593 ETOT= -7.944913 -7.950409 Density= 2.952983 logg= -0.001798 ETOT= -3.974154 -3.977107 49) Finished k-point 50 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 35) Finished k-point 36 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 1.476583 logg= -0.000973 ETOT= -1.988163 -1.990074 Density= 11.812027 logg= -0.007183 ETOT= -15.889917 -15.900911 71) Finished k-point 72 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 48) Finished k-point 49 1 with nemin= 1 nemax=756 DM_nemin=329 DM_nemax=734 DM_nemaxx=632 Density= 2.953045 logg= -0.001853 ETOT= -3.975128 -3.978487 47) Finished k-point 48 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.905963 logg= -0.003537 ETOT= -7.946650 -7.952032 22) Finished k-point 23 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 5.905989 logg= -0.003517 ETOT= -7.945690 -7.951017 10) Finished k-point 11 1 with nemin= 1 nemax=752 DM_nemin=329 DM_nemax=736 DM_nemaxx=632 Density= 5.905960 logg= -0.003535 ETOT= -7.946637 -7.952017 62) Finished k-point 63 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=732 DM_nemaxx=630 Density= 11.812121 logg= -0.007459 ETOT= -15.899649 -15.912780 54) Finished k-point 55 1 with nemin= 1 nemax=764 DM_nemin=329 DM_nemax=734 DM_nemaxx=628 Density= 5.906265 logg= -0.003830 ETOT= -7.951943 -7.959329 58) Finished k-point 59 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Density= 2.952997 logg= -0.001760 ETOT= -3.972818 -3.975483 61) Finished k-point 62 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 2.952982 logg= -0.001770 ETOT= -3.973295 -3.975989 63) Finished k-point 64 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=624 Density= 5.905982 logg= -0.003612 ETOT= -7.945997 -7.951584 51) Finished k-point 52 1 with nemin= 1 nemax=760 DM_nemin=329 DM_nemax=736 DM_nemaxx=628 Density= 2.953131 logg= -0.001916 ETOT= -3.975955 -3.979647 59) Finished k-point 60 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=616 Density= 5.906196 logg= -0.003804 ETOT= -7.951366 -7.958529 57) Finished k-point 58 1 with nemin= 1 nemax=768 DM_nemin=329 DM_nemax=736 DM_nemaxx=620 Sum of eigenvalues= -9809.58171630269 eV TrLogG= -9817.51881167850 eV Ratio to renormalize= 1.000010477738 rho-rho_expected=-0.005616008604