------- AmO2.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.23948E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.76753E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984212E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984212E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4755945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4755945E-02 :DEN : DENSITY INTEGRALS = -22573.434249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.75387 -2.75387 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50550 -2.75387 -0.75163 v5,v5c,v5x -3.50550 -2.75387 -0.75163 :VZERY:v0,v0c,v0x -0.84623 0.00000 -0.84623 v5,v5c,v5x -0.84623 0.00000 -0.84623 :VZERX:v0,v0c,v0x -0.84623 0.00000 -0.84623 v5,v5c,v5x -0.84623 0.00000 -0.84623 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.8410 E(BOTTOM)= -3.260 E(TOP)= -2.422 LOCAL ORBITAL :E1_0001: E( 1)= -0.5960 E(BOTTOM)= -1.522 E(TOP)= 0.330 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3850 E(BOTTOM)= 0.385 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6420 E(BOTTOM)= -1.180 E(TOP)= -0.104 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7886600 -0.6675344 -0.6675344 -0.6675344 -0.6670494 :EIG00006: -0.5454646 0.2943126 0.2943126 0.2943126 0.5112251 :EIG00011: 0.5112251 0.5112251 0.7369905 0.7369905 0.7369905 :EIG00016: 0.7660582 0.8176434 0.8176434 0.8176434 1.0273252 :EIG00021: 1.0802262 1.0802262 1.5938211 1.5938211 1.5938211 :EIG00026: 1.7823795 1.7823795 1.7823795 2.1762619 2.5632782 :EIG00031: 2.5632782 2.6264203 2.6264203 2.6264203 3.0339943 :EIG00036: 3.0339943 3.0339943 3.2032562 3.2032562 3.2032562 :EIG00041: 3.3427473 3.6536292 3.6536292 3.7679292 3.7679292 :EIG00046: 3.7679292 3.8067119 3.8067119 3.8675328 3.8683306 :EIG00051: 3.8683306 3.8683306 4.1434904 4.1434904 4.1434904 :EIG00056: 4.1954487 4.2472972 4.2472972 4.2472972 4.3929203 :EIG00061: 4.3929203 4.3929203 4.5088566 4.5088566 4.5088566 :EIG00066: 4.8252590 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.7886600 -2.7886600 -1.1257361 -1.1257361 -0.6670494 -0.6670494 -0.5454723 -0.5454723 -0.4682413 -0.4682413 -0.4682413 -0.4682413 0.2925169 0.2925169 0.2925169 0.2925169 0.2971749 0.2971749 0.5094536 0.5094536 0.5094536 0.5094536 0.5102442 0.5102442 0.6928289 0.6928289 0.7263651 0.7263651 0.7263651 0.7263651 0.7964363 0.7964363 0.8249142 0.8249142 0.8249142 0.8249142 0.8445757 0.8445757 1.0273252 1.0273252 1.0781014 1.0781014 1.0781014 1.0781014 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.398195 0.509454 1.00000000 :BAN00021: 21 0.474055 0.537735 1.00000000 :BAN00022: 22 0.474055 0.537735 1.00000000 :BAN00023: 23 0.505111 0.568437 1.00000000 :BAN00024: 24 0.505111 0.568437 1.00000000 :BAN00025: 25 0.664990 0.697695 1.00000000 :BAN00026: 26 0.664990 0.697695 1.00000000 :BAN00027: 27 0.695694 0.726365 0.98275830 :BAN00028: 28 0.695694 0.726365 0.98275830 :BAN00029: 29 0.708686 0.726365 0.51724169 :BAN00030: 30 0.708686 0.726365 0.51724169 :BAN00031: 31 0.752835 0.798170 0.00000000 :BAN00032: 32 0.752835 0.798170 0.00000000 :BAN00033: 33 0.777621 0.824914 0.00000000 :BAN00034: 34 0.777621 0.824914 0.00000000 :BAN00035: 35 0.788318 0.824914 0.00000000 Energy to separate low and high energystates: 0.61499 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.21711 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.760052 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0165 5.2999 0.4518 1.9770 0.0000 0.0000 0.0000 0.0919 0.3772 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0162 -2.6636 5.2972 -0.6466 0.4493 0.3640 0.3273 0.3887 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0004 0.7275 0.0027 0.7187 0.0025 0.7464 1.6496 0.7381 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.480568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8502 4.5618 0.0490 0.0142 0.0000 0.0000 0.0000 0.0165 0.0528 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8483 -0.5869 4.5340 0.4038 0.0443 -0.1814 0.0126 -0.3097 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0019 0.7494 0.0278 0.7255 0.0046 0.7357 0.0016 0.7446 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 25.655962 :SUM : SUM OF EIGENVALUES = -11.105397620 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.407257353 Ry :2S 001: 2S -1740.201035481 Ry :2PP001: 2P* -1679.183002714 Ry :2P 001: 2P -1348.681984663 Ry :3S 001: 3S -443.137895547 Ry :3PP001: 3P* -415.506360379 Ry :3P 001: 3P -338.705008172 Ry :3DD001: 3D* -295.710328021 Ry :3D 001: 3D -280.427005657 Ry :4S 001: 4S -114.358632457 Ry :4PP001: 4P* -101.816941175 Ry :4P 001: 4P -81.459106594 Ry :4DD001: 4D* -61.724336862 Ry :4D 001: 4D -58.024064563 Ry :5S 001: 5S -25.069953880 Ry :5PP001: 5P* -20.082551401 Ry :5P 001: 5P -15.053976497 Ry :4FF001: 4F* -32.041927356 Ry :4F 001: 4F -31.050766155 Ry :5DD001: 5D* -7.781863460 Ry :5D 001: 5D -7.030055949 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.329756600 Ry :WARNING: K-list has changed ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18524.499231 0.000000 35168079.439979 35186603.939209 :RTO002: 2 15.254243 0.000000 302.110394 317.364637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9347499 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.7575552 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4805678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 107.65344 1.03109 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1120742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.2845949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3016655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 2.8439065 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1564492 :DIS : CHARGE DISTANCE ( 2.8439065 for atom 1 spin 1) 1.0522683 :BIG check (qbig,qrms,qtot) 0.948D+00 0.116D+01 0.105D+01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.12453 DISTAN 1.2828015 :CHARG: CLM CHARGE TOTAL 12.70055 DISTAN 0.4920257 :REDuction and DMIX in Broyd: 0.1974 0.0395 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1913051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.1964189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3061380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61335.396801 ------- AmO2.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.24566E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78672E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4765885E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4765885E-02 :DEN : DENSITY INTEGRALS = -22565.855814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81535 -2.81535 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.57203 -2.81535 -0.75668 v5,v5c,v5x -3.57203 -2.81535 -0.75668 :VZERY:v0,v0c,v0x -0.85329 0.00000 -0.85329 v5,v5c,v5x -0.85329 0.00000 -0.85329 :VZERX:v0,v0c,v0x -0.85329 0.00000 -0.85329 v5,v5c,v5x -0.85329 0.00000 -0.85329 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.8800 E(BOTTOM)= -3.293 E(TOP)= -2.467 LOCAL ORBITAL :E1_0001: E( 1)= -0.6260 E(BOTTOM)= -1.544 E(TOP)= 0.292 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6475 E(BOTTOM)= 0.345 E(TOP)= 0.950 APW+lo :E2_0001: E( 2)= 0.4250 E(BOTTOM)= 0.425 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6200 E(BOTTOM)= -1.158 E(TOP)= -0.082 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.8270620 -0.6909179 -0.6909179 -0.6909179 -0.6473627 :EIG00006: -0.5238341 0.3108167 0.3108167 0.3108167 0.5127539 :EIG00011: 0.5127539 0.5127539 0.6879208 0.6879208 0.6879208 :EIG00016: 0.7165338 0.7880579 0.7880579 0.7880579 1.0423912 :EIG00021: 1.0800626 1.0800626 1.5949536 1.5949536 1.5949536 :EIG00026: 1.7901875 1.7901875 1.7901875 2.1862131 2.5684200 :EIG00031: 2.5684200 2.6395129 2.6395129 2.6395129 3.0328531 :EIG00036: 3.0328531 3.0328531 3.1770522 3.1770522 3.1770522 :EIG00041: 3.3280930 3.6581040 3.6581040 3.7769554 3.7769554 :EIG00046: 3.7769554 3.8256571 3.8256571 3.8725243 3.8754299 :EIG00051: 3.8754299 3.8754299 4.1516490 4.1516490 4.1516490 :EIG00056: 4.2045833 4.2603081 4.2603081 4.2603081 4.3731797 :EIG00061: 4.3731797 4.3731797 4.4579624 4.4579624 4.4579624 :EIG00066: 4.7858903 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.8270620 -2.8270620 -1.1548452 -1.1548452 -0.6473627 -0.6473627 -0.5238432 -0.5238432 -0.4886762 -0.4886762 -0.4886761 -0.4886761 0.3088778 0.3088778 0.3088778 0.3088778 0.3139037 0.3139037 0.5059411 0.5059411 0.5059411 0.5059411 0.5165440 0.5165440 0.6420332 0.6420332 0.6838377 0.6838377 0.6838377 0.6838377 0.7482018 0.7482018 0.7929778 0.7929778 0.7929778 0.7929778 0.8120543 0.8120543 1.0423912 1.0423912 1.0778690 1.0778690 1.0778690 1.0778690 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.410473 0.511478 1.00000000 :BAN00021: 21 0.482605 0.544743 1.00000000 :BAN00022: 22 0.482605 0.544743 1.00000000 :BAN00023: 23 0.506481 0.576511 1.00000000 :BAN00024: 24 0.506481 0.576511 1.00000000 :BAN00025: 25 0.616771 0.651221 1.00000000 :BAN00026: 26 0.616771 0.651221 1.00000000 :BAN00027: 27 0.649307 0.683838 0.98932588 :BAN00028: 28 0.649307 0.683838 0.98932588 :BAN00029: 29 0.665658 0.687850 0.51067412 :BAN00030: 30 0.665658 0.687850 0.51067412 :BAN00031: 31 0.708734 0.753174 0.00000000 :BAN00032: 32 0.708734 0.753174 0.00000000 :BAN00033: 33 0.732224 0.792978 0.00000000 :BAN00034: 34 0.732224 0.792978 0.00000000 :BAN00035: 35 0.745787 0.792978 0.00000000 Energy to separate low and high energystates: 0.21339 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.17701 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.834567 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0208 5.3299 0.4795 4.9892 0.0000 0.0000 0.0000 0.0995 0.3974 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9533 -2.8053 5.0004 -0.7416 0.0353 -0.5360 0.0162 -0.5124 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0675 0.4369 0.3295 0.4541 0.4441 0.4446 4.9730 0.6645 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.532214 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8507 4.6029 0.0550 0.0166 0.0000 0.0000 0.0000 0.0189 0.0571 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8251 -0.5776 0.1137 -0.6076 0.0236 -0.7174 0.0077 -0.7943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0256 0.4878 4.4891 0.4516 0.0314 0.5245 0.0089 0.5550 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.972995 :SUM : SUM OF EIGENVALUES = -6.846714912 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.517284372 Ry :2S 001: 2S -1740.311012924 Ry :2PP001: 2P* -1679.293008059 Ry :2P 001: 2P -1348.791951191 Ry :3S 001: 3S -443.245709285 Ry :3PP001: 3P* -415.614501297 Ry :3P 001: 3P -338.812260294 Ry :3DD001: 3D* -295.818548302 Ry :3D 001: 3D -280.535010346 Ry :4S 001: 4S -114.456905607 Ry :4PP001: 4P* -101.915336091 Ry :4P 001: 4P -81.555518572 Ry :4DD001: 4D* -61.821045911 Ry :4D 001: 4D -58.120211985 Ry :5S 001: 5S -25.152610016 Ry :5PP001: 5P* -20.163958931 Ry :5P 001: 5P -15.130961996 Ry :4FF001: 4F* -32.139135092 Ry :4F 001: 4F -31.147685636 Ry :5DD001: 5D* -7.854177949 Ry :5D 001: 5D -7.100720117 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.303303094 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18669.364438 0.000000 35168177.666033 35186847.030471 :RTO002: 2 15.251246 0.000000 302.106503 317.357749 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0739608 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8321538 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5322141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.97054 1.00027 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1913051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.1964189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3061380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2850926 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1827441 :DIS : CHARGE DISTANCE ( 0.2850926 for atom 1 spin 1) 0.2168602 :BIG check (qbig,qrms,qtot) 0.950D-01 0.157D+00 0.217D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.56448 DISTAN 0.0234408 :CHARG: CLM CHARGE TOTAL 12.69916 DISTAN 0.0598192 :REDuction and DMIX in Broyd: 0.7481 0.1496 :INFO : Dynamic rescale 0.241D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.0869 Expected 1.0000 Next 0.8892 All 0.0987 :INFO : Bounds 0.500D-01 0.200D+00 0.112D+00 0.500D-01 :DIRM : MEMORY 1/8 RESCALE 2.413 RED 0.087 PRED 1.000 NEXT 0.889 :INFO : DMIXM and Projections 0.500D-01 0.889D+00 :DIRP : |BROYD|= 0.300D-01 |PRATT|= 0.153D-01 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.131D+00 |PRATT|= 0.139D+00 ANGLE= 12.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1829400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.1815277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3177662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61330.946202 ------- AmO2.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.24202E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78699E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3971656E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3971656E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4804325E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4804325E-02 :DEN : DENSITY INTEGRALS = -22565.006554 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82359 -2.82359 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.57915 -2.82359 -0.75555 v5,v5c,v5x -3.57915 -2.82359 -0.75555 :VZERY:v0,v0c,v0x -0.85268 0.00000 -0.85268 v5,v5c,v5x -0.85268 0.00000 -0.85268 :VZERX:v0,v0c,v0x -0.85268 0.00000 -0.85268 v5,v5c,v5x -0.85268 0.00000 -0.85268 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.8885 E(BOTTOM)= -3.301 E(TOP)= -2.476 LOCAL ORBITAL :E1_0001: E( 1)= -0.6340 E(BOTTOM)= -1.550 E(TOP)= 0.282 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6375 E(BOTTOM)= 0.335 E(TOP)= 0.940 APW+lo :E2_0001: E( 2)= 0.4200 E(BOTTOM)= 0.420 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6120 E(BOTTOM)= -1.152 E(TOP)= -0.072 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.8357173 -0.6976448 -0.6976448 -0.6976448 -0.6411291 :EIG00006: -0.5164439 0.3150173 0.3150173 0.3150173 0.5134805 :EIG00011: 0.5134805 0.5134805 0.6784850 0.6784850 0.6784850 :EIG00016: 0.7075895 0.7849472 0.7849472 0.7849472 1.0432532 :EIG00021: 1.0768545 1.0768545 1.5956145 1.5956145 1.5956145 :EIG00026: 1.7893882 1.7893882 1.7893882 2.1852761 2.5669433 :EIG00031: 2.5669433 2.6403183 2.6403183 2.6403183 3.0324838 :EIG00036: 3.0324838 3.0324838 3.1756501 3.1756501 3.1756501 :EIG00041: 3.3303109 3.6553894 3.6553894 3.7771338 3.7771338 :EIG00046: 3.7771338 3.8281062 3.8281062 3.8712029 3.8735320 :EIG00051: 3.8735320 3.8735320 4.1523214 4.1523214 4.1523214 :EIG00056: 4.2027817 4.2598436 4.2598436 4.2598436 4.3723036 :EIG00061: 4.3723036 4.3723036 4.4569128 4.4569128 4.4569128 :EIG00066: 4.7859726 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.8357173 -2.8357173 -1.1623904 -1.1623904 -0.6411291 -0.6411291 -0.5164535 -0.5164535 -0.4949482 -0.4949482 -0.4949482 -0.4949482 0.3130194 0.3130194 0.3130194 0.3130194 0.3181996 0.3181996 0.5052002 0.5052002 0.5052002 0.5052002 0.5187145 0.5187145 0.6326706 0.6326706 0.6763641 0.6763641 0.6763641 0.6763641 0.7391661 0.7391661 0.7892472 0.7892472 0.7892472 0.7892472 0.8076905 0.8076905 1.0432532 1.0432532 1.0746664 1.0746664 1.0746664 1.0746664 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.414073 0.513462 1.00000000 :BAN00021: 21 0.485075 0.549164 1.00000000 :BAN00022: 22 0.485075 0.549164 1.00000000 :BAN00023: 23 0.508797 0.578740 1.00000000 :BAN00024: 24 0.508797 0.578740 1.00000000 :BAN00025: 25 0.607432 0.642800 1.00000000 :BAN00026: 26 0.607432 0.642800 1.00000000 :BAN00027: 27 0.640901 0.676364 0.99183131 :BAN00028: 28 0.640901 0.676364 0.99183131 :BAN00029: 29 0.658184 0.682811 0.50816869 :BAN00030: 30 0.658184 0.682811 0.50816869 :BAN00031: 31 0.699742 0.744670 0.00000000 :BAN00032: 32 0.699742 0.744670 0.00000000 :BAN00033: 33 0.723451 0.789247 0.00000000 :BAN00034: 34 0.723451 0.789247 0.00000000 :BAN00035: 35 0.737974 0.789247 0.00000000 Energy to separate low and high energystates: 0.21684 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.17065 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.819872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0219 5.3347 0.4904 4.9576 0.0000 0.0000 0.0000 0.1026 0.4052 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9537 -2.8138 5.0085 -0.7478 0.0358 -0.5299 0.0165 -0.5058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0682 0.4431 0.3262 0.4667 0.4545 0.4404 4.9411 0.6577 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.532249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8492 4.6045 0.0550 0.0166 0.0000 0.0000 0.0000 0.0190 0.0571 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8232 -0.5707 0.1116 -0.6142 0.0235 -0.7227 0.0077 -0.7992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0260 0.4903 4.4929 0.4553 0.0315 0.5200 0.0089 0.5512 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.978031 :SUM : SUM OF EIGENVALUES = -6.878830974 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.527736885 Ry :2S 001: 2S -1740.321880251 Ry :2PP001: 2P* -1679.303773236 Ry :2P 001: 2P -1348.802820025 Ry :3S 001: 3S -443.257154983 Ry :3PP001: 3P* -415.625903843 Ry :3P 001: 3P -338.823735424 Ry :3DD001: 3D* -295.829943559 Ry :3D 001: 3D -280.546432718 Ry :4S 001: 4S -114.468624199 Ry :4PP001: 4P* -101.927048182 Ry :4P 001: 4P -81.567268788 Ry :4DD001: 4D* -61.832789449 Ry :4D 001: 4D -58.131967400 Ry :5S 001: 5S -25.164455438 Ry :5PP001: 5P* -20.175764914 Ry :5P 001: 5P -15.142622971 Ry :4FF001: 4F* -32.150907276 Ry :4F 001: 4F -31.159462669 Ry :5DD001: 5D* -7.865593438 Ry :5D 001: 5D -7.112046713 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.286188071 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18690.598436 0.000000 35168175.390117 35186865.988553 :RTO002: 2 15.204221 0.000000 302.097806 317.302027 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0936227 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8174664 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5322487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.97559 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1829400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.1815277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3177662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2853233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1698750 :DIS : CHARGE DISTANCE ( 0.2853233 for atom 1 spin 1) 0.2083578 :BIG check (qbig,qrms,qtot) 0.951D-01 0.152D+00 0.208D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.53504 DISTAN 0.0222874 :CHARG: CLM CHARGE TOTAL 12.69912 DISTAN 0.0579584 :REDuction and DMIX in Broyd: 0.7592 0.1518 :INFO : Dynamic rescale 0.279D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.9599 Expected 0.8892 Next 0.7174 All 0.9686 :INFO : Bounds 0.516D-01 0.200D+00 0.139D+00 0.516D-01 :DIRM : MEMORY 2/8 RESCALE 2.786 RED 0.960 PRED 0.889 NEXT 0.717 :INFO : DMIXM and Projections 0.516D-01 0.717D+00 :DIRP : |BROYD|= 0.261D+00 |PRATT|= 0.173D-01 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.972D+00 |PRATT|= 0.140D+00 ANGLE= 14.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1265237 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0681558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4026602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61330.957742 ------- AmO2.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.21496E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78933E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3859962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3859962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5078828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5078828E-02 :DEN : DENSITY INTEGRALS = -22558.141786 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.88425 -2.88425 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.63178 -2.88425 -0.74754 v5,v5c,v5x -3.63178 -2.88425 -0.74754 :VZERY:v0,v0c,v0x -0.84846 0.00000 -0.84846 v5,v5c,v5x -0.84846 0.00000 -0.84846 :VZERX:v0,v0c,v0x -0.84846 0.00000 -0.84846 v5,v5c,v5x -0.84846 0.00000 -0.84846 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9565 E(BOTTOM)= -3.364 E(TOP)= -2.549 LOCAL ORBITAL :E1_0001: E( 1)= -0.6930 E(BOTTOM)= -1.602 E(TOP)= 0.216 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5625 E(BOTTOM)= 0.265 E(TOP)= 0.860 APW+lo :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.375 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5590 E(BOTTOM)= -1.110 E(TOP)= -0.008 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9025773 -0.7495714 -0.7495714 -0.7495714 -0.5980610 :EIG00006: -0.4650601 0.3426537 0.3426537 0.3426537 0.5001519 :EIG00011: 0.5001519 0.5001519 0.6050745 0.6050745 0.6050745 :EIG00016: 0.6378752 0.7736007 0.7736007 0.7736007 1.0491594 :EIG00021: 1.0520202 1.0520202 1.5983704 1.5983704 1.5983704 :EIG00026: 1.7830929 1.7830929 1.7830929 2.1776571 2.5554421 :EIG00031: 2.5554421 2.6459210 2.6459210 2.6459210 3.0284373 :EIG00036: 3.0284373 3.0284373 3.1646086 3.1646086 3.1646086 :EIG00041: 3.3450601 3.6350671 3.6350671 3.7777619 3.7777619 :EIG00046: 3.7777619 3.8452383 3.8452383 3.8589389 3.8589389 :EIG00051: 3.8589389 3.8607660 4.1564364 4.1564364 4.1564364 :EIG00056: 4.1889321 4.2559402 4.2559402 4.2559402 4.3654579 :EIG00061: 4.3654579 4.3654579 4.4484457 4.4484457 4.4484457 :EIG00066: 4.7857948 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9025773 -2.9025773 -1.2205689 -1.2205689 -0.5980610 -0.5980610 -0.5434597 -0.5434597 -0.5434597 -0.5434597 -0.4650757 -0.4650757 0.3401949 0.3401949 0.3401949 0.3401949 0.3465707 0.3465707 0.4795242 0.4795242 0.4795242 0.4795242 0.5175755 0.5175755 0.5597646 0.5597646 0.6164882 0.6164882 0.6164882 0.6164882 0.6688025 0.6688025 0.7758630 0.7758630 0.7758630 0.7758630 0.7855110 0.7855110 1.0491594 1.0491594 1.0498767 1.0498767 1.0498767 1.0498767 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.431524 0.515467 1.00000000 :BAN00021: 21 0.479524 0.534591 1.00000000 :BAN00022: 22 0.479524 0.534591 1.00000000 :BAN00023: 23 0.509812 0.589809 1.00000000 :BAN00024: 24 0.509812 0.589809 1.00000000 :BAN00025: 25 0.536741 0.598343 1.00000000 :BAN00026: 26 0.536741 0.598343 1.00000000 :BAN00027: 27 0.590841 0.619947 1.00000000 :BAN00028: 28 0.590841 0.619947 1.00000000 :BAN00029: 29 0.601919 0.635170 0.50000000 :BAN00030: 30 0.601919 0.635170 0.50000000 :BAN00031: 31 0.629412 0.685926 0.00000000 :BAN00032: 32 0.629412 0.685926 0.00000000 :BAN00033: 33 0.659319 0.775863 0.00000000 :BAN00034: 34 0.659319 0.775863 0.00000000 :BAN00035: 35 0.685088 0.775863 0.00000000 Energy to separate low and high energystates: 0.23920 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.12321 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0308 5.3609 0.5763 5.0613 0.0000 0.0000 0.0000 0.1275 0.4691 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9567 -2.8791 5.0648 -0.7961 0.0397 -0.4869 0.0191 -0.4598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0741 0.4527 0.2960 0.4656 0.5366 0.4467 5.0422 0.6106 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.350644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8380 4.4328 0.0560 0.0167 0.0000 0.0000 0.0000 0.0201 0.0577 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8089 -0.5230 0.0974 -0.6647 0.0229 -0.7646 0.0076 -0.8366 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0291 0.4922 4.3354 0.4607 0.0331 0.5002 0.0091 0.5257 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.973482 :SUM : SUM OF EIGENVALUES = -7.324598008 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.611700962 Ry :2S 001: 2S -1740.409099854 Ry :2PP001: 2P* -1679.390192540 Ry :2P 001: 2P -1348.890050487 Ry :3S 001: 3S -443.348749880 Ry :3PP001: 3P* -415.717184708 Ry :3P 001: 3P -338.915519333 Ry :3DD001: 3D* -295.921173764 Ry :3D 001: 3D -280.637859530 Ry :4S 001: 4S -114.561673929 Ry :4PP001: 4P* -102.020056119 Ry :4P 001: 4P -81.660443889 Ry :4DD001: 4D* -61.925933366 Ry :4D 001: 4D -58.225169397 Ry :5S 001: 5S -25.257621059 Ry :5PP001: 5P* -20.268561963 Ry :5P 001: 5P -15.234080234 Ry :4FF001: 4F* -32.244316961 Ry :4F 001: 4F -31.252891175 Ry :5DD001: 5D* -7.954939068 Ry :5D 001: 5D -7.200631523 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.168428218 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18860.274652 0.000000 35168163.162084 35187023.436736 :RTO002: 2 14.876745 0.000000 302.041685 316.918431 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2274714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0423393 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3506442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.97110 1.00026 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1265237 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0681558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4026602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0598942 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1093066 :DIS : CHARGE DISTANCE ( 0.1093066 for atom 2 spin 1) 0.0928358 :BIG check (qbig,qrms,qtot) 0.364D-01 0.677D-01 0.928D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.32211 DISTAN 0.0245913 :CHARG: CLM CHARGE TOTAL 12.69867 DISTAN 0.0283690 :REDuction and DMIX in Broyd: 0.9305 0.1861 :INFO : Dynamic rescale 0.287D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8535 Expected 0.7174 Next 0.7158 All 0.5054 :INFO : Bounds 0.102D+00 0.200D+00 0.140D+00 0.102D+00 :DIRM : MEMORY 3/8 RESCALE 2.866 RED 0.854 PRED 0.717 NEXT 0.716 :INFO : DMIXM and Projections 0.102D+00 0.716D+00 :DIRP : |BROYD|= 0.102D+00 |PRATT|= 0.388D-01 ANGLE= 49.1 DEGREES :DIRB : |BROYD|= 0.375D+00 |PRATT|= 0.140D+00 ANGLE= 63.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1537688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.1075563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3693374 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.189333 ------- AmO2.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.22474E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78874E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3833165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3833165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4969496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4969496E-02 :DEN : DENSITY INTEGRALS = -22561.064599 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86086 -2.86086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.61180 -2.86086 -0.75095 v5,v5c,v5x -3.61180 -2.86086 -0.75095 :VZERY:v0,v0c,v0x -0.85040 0.00000 -0.85040 v5,v5c,v5x -0.85040 0.00000 -0.85040 :VZERX:v0,v0c,v0x -0.85040 0.00000 -0.85040 v5,v5c,v5x -0.85040 0.00000 -0.85040 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9305 E(BOTTOM)= -3.340 E(TOP)= -2.521 LOCAL ORBITAL :E1_0001: E( 1)= -0.6710 E(BOTTOM)= -1.582 E(TOP)= 0.240 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5900 E(BOTTOM)= 0.290 E(TOP)= 0.890 APW+lo :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.395 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5820 E(BOTTOM)= -1.128 E(TOP)= -0.036 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.8774609 -0.7302074 -0.7302074 -0.7302074 -0.6171393 :EIG00006: -0.4877918 0.3302777 0.3302777 0.3302777 0.5071497 :EIG00011: 0.5071497 0.5071497 0.6332105 0.6332105 0.6332105 :EIG00016: 0.6646793 0.7728242 0.7728242 0.7728242 1.0459356 :EIG00021: 1.0611932 1.0611932 1.5952060 1.5952060 1.5952060 :EIG00026: 1.7850564 1.7850564 1.7850564 2.1802428 2.5592360 :EIG00031: 2.5592360 2.6426522 2.6426522 2.6426522 3.0288095 :EIG00036: 3.0288095 3.0288095 3.1687326 3.1687326 3.1687326 :EIG00041: 3.3379596 3.6425238 3.6425238 3.7765760 3.7765760 :EIG00046: 3.7765760 3.8376800 3.8376800 3.8641338 3.8641338 :EIG00051: 3.8641338 3.8642256 4.1543001 4.1543001 4.1543001 :EIG00056: 4.1939140 4.2570252 4.2570252 4.2570252 4.3679670 :EIG00061: 4.3679670 4.3679670 4.4515313 4.4515313 4.4515313 :EIG00066: 4.7857344 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.8774609 -2.8774609 -1.1988277 -1.1988277 -0.6171393 -0.6171393 -0.5253897 -0.5253897 -0.5253897 -0.5253897 -0.4878045 -0.4878045 0.3280169 0.3280169 0.3280169 0.3280169 0.3338794 0.3338794 0.4916613 0.4916613 0.4916613 0.4916613 0.5194773 0.5194773 0.5877585 0.5877585 0.6394837 0.6394837 0.6394837 0.6394837 0.6958099 0.6958099 0.7754217 0.7754217 0.7754217 0.7754217 0.7892952 0.7892952 1.0459356 1.0459356 1.0590197 1.0590197 1.0590197 1.0590197 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.424445 0.515341 1.00000000 :BAN00021: 21 0.488285 0.562443 1.00000000 :BAN00022: 22 0.488285 0.562443 1.00000000 :BAN00023: 23 0.510656 0.574071 1.00000000 :BAN00024: 24 0.510656 0.574071 1.00000000 :BAN00025: 25 0.564171 0.613934 1.00000000 :BAN00026: 26 0.564171 0.613934 1.00000000 :BAN00027: 27 0.601719 0.639484 1.00000000 :BAN00028: 28 0.601719 0.639484 1.00000000 :BAN00029: 29 0.624121 0.662075 0.50000000 :BAN00030: 30 0.624121 0.662075 0.50000000 :BAN00031: 31 0.656300 0.705241 0.00000000 :BAN00032: 32 0.656300 0.705241 0.00000000 :BAN00033: 33 0.681524 0.775422 0.00000000 :BAN00034: 34 0.681524 0.775422 0.00000000 :BAN00035: 35 0.702468 0.775422 0.00000000 Energy to separate low and high energystates: 0.22921 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.14037 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.947791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0271 5.3515 0.5386 5.0152 0.0000 0.0000 0.0000 0.1162 0.4410 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9555 -2.8547 5.0437 -0.7781 0.0380 -0.5064 0.0179 -0.4803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0716 0.4600 0.3078 0.4634 0.5006 0.4502 4.9972 0.6258 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.437686 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8429 4.5157 0.0554 0.0166 0.0000 0.0000 0.0000 0.0196 0.0573 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8152 -0.5441 0.1026 -0.6461 0.0231 -0.7494 0.0076 -0.8232 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0277 0.4931 4.4130 0.4600 0.0323 0.5083 0.0090 0.5352 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.991265 :SUM : SUM OF EIGENVALUES = -7.213868178 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.570315192 Ry :2S 001: 2S -1740.367301410 Ry :2PP001: 2P* -1679.348492041 Ry :2P 001: 2P -1348.848252376 Ry :3S 001: 3S -443.306751458 Ry :3PP001: 3P* -415.675172786 Ry :3P 001: 3P -338.873588802 Ry :3DD001: 3D* -295.879154687 Ry :3D 001: 3D -280.595850867 Ry :4S 001: 4S -114.521076310 Ry :4PP001: 4P* -101.979444113 Ry :4P 001: 4P -81.620152053 Ry :4DD001: 4D* -61.885598464 Ry :4D 001: 4D -58.184923702 Ry :5S 001: 5S -25.219880369 Ry :5PP001: 5P* -20.231110773 Ry :5P 001: 5P -15.197663444 Ry :4FF001: 4F* -32.203869113 Ry :4F 001: 4F -31.212490824 Ry :5DD001: 5D* -7.919722332 Ry :5D 001: 5D -7.165840881 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.223635017 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18791.103925 0.000000 35168146.798250 35186937.902175 :RTO002: 2 15.023490 0.000000 302.072969 317.096460 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1680635 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.9454213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4376857 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.98886 1.00010 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1537688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.1075563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3693374 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1371075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0623675 :DIS : CHARGE DISTANCE ( 0.1371075 for atom 1 spin 1) 0.0872809 :BIG check (qbig,qrms,qtot) 0.457D-01 0.666D-01 0.873D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.41238 DISTAN 0.0151507 :CHARG: CLM CHARGE TOTAL 12.69859 DISTAN 0.0255512 :REDuction and DMIX in Broyd: 0.9398 0.1880 :INFO : Dynamic rescale 0.300D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.7716 Expected 0.7158 Next 0.2246 All 0.8803 :INFO : Bounds 0.116D+00 0.200D+00 0.445D+00 0.116D+00 :DIRM : MEMORY 4/8 RESCALE 3.000 RED 0.772 PRED 0.716 NEXT 0.225 :INFO : DMIXM and Projections 0.116D+00 0.225D+00 :DIRP : |BROYD|= 0.231D+00 |PRATT|= 0.284D-01 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.822D+00 |PRATT|= 0.140D+00 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1589178 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0281098 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4064862 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.111459 ------- AmO2.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20727E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79124E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302150E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5115237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5115237E-02 :DEN : DENSITY INTEGRALS = -22559.340584 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.88785 -2.88785 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.63649 -2.88785 -0.74864 v5,v5c,v5x -3.63649 -2.88785 -0.74864 :VZERY:v0,v0c,v0x -0.85004 0.00000 -0.85004 v5,v5c,v5x -0.85004 0.00000 -0.85004 :VZERX:v0,v0c,v0x -0.85004 0.00000 -0.85004 v5,v5c,v5x -0.85004 0.00000 -0.85004 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9675 E(BOTTOM)= -3.375 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7040 E(BOTTOM)= -1.612 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5770 E(BOTTOM)= -1.124 E(TOP)= -0.030 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9136185 -0.7595755 -0.7595755 -0.7595755 -0.6140331 :EIG00006: -0.4834968 0.3296403 0.3296403 0.3296403 0.4877416 :EIG00011: 0.4877416 0.4877416 0.5968351 0.5968351 0.5968351 :EIG00016: 0.6309554 0.7574297 0.7574297 0.7574297 1.0425593 :EIG00021: 1.0458756 1.0458756 1.5829802 1.5829802 1.5829802 :EIG00026: 1.7788290 1.7788290 1.7788290 2.1737199 2.5496297 :EIG00031: 2.5496297 2.6385423 2.6385423 2.6385423 3.0190914 :EIG00036: 3.0190914 3.0190914 3.1615610 3.1615610 3.1615610 :EIG00041: 3.3349052 3.6306263 3.6306263 3.7710818 3.7710818 :EIG00046: 3.7710818 3.8389103 3.8389103 3.8538185 3.8538185 :EIG00051: 3.8538185 3.8555222 4.1515506 4.1515506 4.1515506 :EIG00056: 4.1843534 4.2518573 4.2518573 4.2518573 4.3628692 :EIG00061: 4.3628692 4.3628692 4.4449232 4.4449232 4.4449232 :EIG00066: 4.7832225 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9136185 -2.9136185 -1.2311889 -1.2311889 -0.6140331 -0.6140331 -0.5531438 -0.5531438 -0.5531438 -0.5531438 -0.4835115 -0.4835115 0.3272432 0.3272432 0.3272432 0.3272432 0.3334510 0.3334510 0.4680139 0.4680139 0.4680139 0.4680139 0.5043310 0.5043310 0.5520147 0.5520147 0.6072980 0.6072980 0.6072980 0.6072980 0.6614220 0.6614220 0.7598309 0.7598309 0.7598309 0.7598309 0.7700564 0.7700564 1.0425593 1.0425593 1.0436690 1.0436690 1.0436690 1.0436690 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418535 0.502753 1.00000000 :BAN00021: 21 0.468014 0.525599 1.00000000 :BAN00022: 22 0.468014 0.525599 1.00000000 :BAN00023: 23 0.496712 0.572682 1.00000000 :BAN00024: 24 0.496712 0.572682 1.00000000 :BAN00025: 25 0.527632 0.585023 1.00000000 :BAN00026: 26 0.527632 0.585023 1.00000000 :BAN00027: 27 0.581066 0.608244 1.00000000 :BAN00028: 28 0.581066 0.608244 1.00000000 :BAN00029: 29 0.592305 0.625487 0.50000000 :BAN00030: 30 0.592305 0.625487 0.50000000 :BAN00031: 31 0.620346 0.676016 0.00000000 :BAN00032: 32 0.620346 0.676016 0.00000000 :BAN00033: 33 0.647930 0.759831 0.00000000 :BAN00034: 34 0.647930 0.759831 0.00000000 :BAN00035: 35 0.673913 0.759831 0.00000000 Energy to separate low and high energystates: 0.22830 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11251 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.025325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0294 5.3618 0.5613 5.0574 0.0000 0.0000 0.0000 0.1224 0.4584 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9565 -2.8906 5.0670 -0.8061 0.0389 -0.5045 0.0188 -0.4764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0729 0.4341 0.2948 0.4551 0.5225 0.4343 5.0386 0.6020 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.389030 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8405 4.4698 0.0551 0.0166 0.0000 0.0000 0.0000 0.0196 0.0573 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8125 -0.5404 0.0974 -0.6748 0.0228 -0.7752 0.0076 -0.8475 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0280 0.4838 4.3723 0.4485 0.0323 0.4929 0.0090 0.5163 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.980823 :SUM : SUM OF EIGENVALUES = -8.048964368 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.558395410 Ry :2S 001: 2S -1740.361940449 Ry :2PP001: 2P* -1679.341506178 Ry :2P 001: 2P -1348.842921637 Ry :3S 001: 3S -443.311994348 Ry :3PP001: 3P* -415.679505528 Ry :3P 001: 3P -338.879698059 Ry :3DD001: 3D* -295.883320572 Ry :3D 001: 3D -280.600596497 Ry :4S 001: 4S -114.537782671 Ry :4PP001: 4P* -101.995963166 Ry :4P 001: 4P -81.638897365 Ry :4DD001: 4D* -61.904031345 Ry :4D 001: 4D -58.204016109 Ry :5S 001: 5S -25.253433719 Ry :5PP001: 5P* -20.265376896 Ry :5P 001: 5P -15.234371583 Ry :4FF001: 4F* -32.222426356 Ry :4F 001: 4F -31.231364260 Ry :5DD001: 5D* -7.957740612 Ry :5D 001: 5D -7.204296241 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.231811078 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18844.378095 0.000000 35168019.563343 35186863.941438 :RTO002: 2 14.991532 0.000000 302.108520 317.100052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1773978 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0229703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3890305 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.97843 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1589178 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0281098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4064862 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0138981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0198638 :DIS : CHARGE DISTANCE ( 0.0198638 for atom 2 spin 1) 0.0178752 :BIG check (qbig,qrms,qtot) 0.662D-02 0.128D-01 0.179D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.39397 DISTAN 0.0205887 :CHARG: CLM CHARGE TOTAL 12.69694 DISTAN 0.0055674 :REDuction and DMIX in Broyd: 1.0649 0.2000 :INFO : Dynamic rescale 0.249D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.9732 Expected 0.2246 Next 0.4852 All 0.3148 :INFO : Bounds 0.232D+00 0.200D+00 0.206D+00 0.200D+00 :DIRM : MEMORY 5/8 RESCALE 2.491 RED 0.973 PRED 0.225 NEXT 0.485 :INFO : DMIXM and Projections 0.200D+00 0.485D+00 :DIRP : |BROYD|= 0.288D-01 |PRATT|= 0.553D-01 ANGLE= 18.4 DEGREES :DIRB : |BROYD|= 0.641D-01 |PRATT|= 0.757D-01 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1610316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0333956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4027864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.531439 ------- AmO2.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20825E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79100E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3267686E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3267686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5088877E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5088877E-02 :DEN : DENSITY INTEGRALS = -22559.566664 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.88496 -2.88496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.63404 -2.88496 -0.74907 v5,v5c,v5x -3.63404 -2.88496 -0.74907 :VZERY:v0,v0c,v0x -0.85020 0.00000 -0.85020 v5,v5c,v5x -0.85020 0.00000 -0.85020 :VZERX:v0,v0c,v0x -0.85020 0.00000 -0.85020 v5,v5c,v5x -0.85020 0.00000 -0.85020 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9640 E(BOTTOM)= -3.371 E(TOP)= -2.557 LOCAL ORBITAL :E1_0001: E( 1)= -0.7010 E(BOTTOM)= -1.610 E(TOP)= 0.208 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5575 E(BOTTOM)= 0.260 E(TOP)= 0.855 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -1.126 E(TOP)= -0.034 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9103373 -0.7570822 -0.7570822 -0.7570822 -0.6166547 :EIG00006: -0.4865690 0.3278850 0.3278850 0.3278850 0.4887302 :EIG00011: 0.4887302 0.4887302 0.6005168 0.6005168 0.6005168 :EIG00016: 0.6345070 0.7570917 0.7570917 0.7570917 1.0419195 :EIG00021: 1.0469393 1.0469393 1.5825118 1.5825118 1.5825118 :EIG00026: 1.7788274 1.7788274 1.7788274 2.1738676 2.5499591 :EIG00031: 2.5499591 2.6379206 2.6379206 2.6379206 3.0189446 :EIG00036: 3.0189446 3.0189446 3.1617445 3.1617445 3.1617445 :EIG00041: 3.3336819 3.6314254 3.6314254 3.7707971 3.7707971 :EIG00046: 3.7707971 3.8377191 3.8377191 3.8543331 3.8543331 :EIG00051: 3.8543331 3.8558159 4.1509947 4.1509947 4.1509947 :EIG00056: 4.1848464 4.2517860 4.2517860 4.2517860 4.3628446 :EIG00061: 4.3628446 4.3628446 4.4448464 4.4448464 4.4448464 :EIG00066: 4.7827693 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9103373 -2.9103373 -1.2283698 -1.2283698 -0.6166547 -0.6166547 -0.5508265 -0.5508265 -0.5508265 -0.5508265 -0.4865833 -0.4865833 0.3255145 0.3255145 0.3255145 0.3255145 0.3316536 0.3316536 0.4696810 0.4696810 0.4696810 0.4696810 0.5046448 0.5046448 0.5556889 0.5556889 0.6103130 0.6103130 0.6103130 0.6103130 0.6649884 0.6649884 0.7595227 0.7595227 0.7595227 0.7595227 0.7703268 0.7703268 1.0419195 1.0419195 1.0447302 1.0447302 1.0447302 1.0447302 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.417574 0.502772 1.00000000 :BAN00021: 21 0.469681 0.529218 1.00000000 :BAN00022: 22 0.469681 0.529218 1.00000000 :BAN00023: 23 0.496852 0.570163 1.00000000 :BAN00024: 24 0.496852 0.570163 1.00000000 :BAN00025: 25 0.531202 0.586560 1.00000000 :BAN00026: 26 0.531202 0.586560 1.00000000 :BAN00027: 27 0.580422 0.610313 1.00000000 :BAN00028: 28 0.580422 0.610313 1.00000000 :BAN00029: 29 0.595197 0.628978 0.50000000 :BAN00030: 30 0.595197 0.628978 0.50000000 :BAN00031: 31 0.623844 0.678406 0.00000000 :BAN00032: 32 0.623844 0.678406 0.00000000 :BAN00033: 33 0.650726 0.759523 0.00000000 :BAN00034: 34 0.650726 0.759523 0.00000000 :BAN00035: 35 0.676004 0.759523 0.00000000 Energy to separate low and high energystates: 0.22682 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11470 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.011511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0290 5.3609 0.5567 5.0496 0.0000 0.0000 0.0000 0.1212 0.4549 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9564 -2.8874 5.0642 -0.8038 0.0387 -0.5071 0.0187 -0.4791 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0726 0.4380 0.2967 0.4562 0.5181 0.4393 5.0309 0.6014 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.406050 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8413 4.4862 0.0549 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8133 -0.5433 0.0981 -0.6724 0.0228 -0.7733 0.0076 -0.8458 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0280 0.4812 4.3881 0.4481 0.0321 0.4919 0.0090 0.5180 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.993663 :SUM : SUM OF EIGENVALUES = -8.041658329 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.557485260 Ry :2S 001: 2S -1740.360702847 Ry :2PP001: 2P* -1679.340358748 Ry :2P 001: 2P -1348.841680222 Ry :3S 001: 3S -443.309870664 Ry :3PP001: 3P* -415.677470886 Ry :3P 001: 3P -338.877464502 Ry :3DD001: 3D* -295.881312244 Ry :3D 001: 3D -280.598529971 Ry :4S 001: 4S -114.534131236 Ry :4PP001: 4P* -101.992336677 Ry :4P 001: 4P -81.635023746 Ry :4DD001: 4D* -61.900211865 Ry :4D 001: 4D -58.200130591 Ry :5S 001: 5S -25.248804514 Ry :5PP001: 5P* -20.260755236 Ry :5P 001: 5P -15.229775754 Ry :4FF001: 4F* -32.218665649 Ry :4F 001: 4F -31.227569797 Ry :5DD001: 5D* -7.953244311 Ry :5D 001: 5D -7.199834991 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.238888613 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18835.584428 0.000000 35168028.170283 35186863.754711 :RTO002: 2 15.011901 0.000000 302.111804 317.123705 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1700129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0091525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4060501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99127 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1610316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0333956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4027864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0200064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0039933 :DIS : CHARGE DISTANCE ( 0.0200064 for atom 1 spin 1) 0.0093310 :BIG check (qbig,qrms,qtot) 0.667D-02 0.849D-02 0.933D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.42810 DISTAN 0.0138743 :CHARG: CLM CHARGE TOTAL 12.69687 DISTAN 0.0040799 :REDuction and DMIX in Broyd: 1.0815 0.2000 :INFO : Dynamic rescale 0.227D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.7040 Expected 0.4852 Next 0.1923 All 0.7046 :INFO : Bounds 0.284D+00 0.200D+00 0.520D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 2.275 RED 0.704 PRED 0.485 NEXT 0.192 :INFO : DMIXM and Projections 0.200D+00 0.192D+00 :DIRP : |BROYD|= 0.534D-01 |PRATT|= 0.340D-01 ANGLE= 48.2 DEGREES :DIRB : |BROYD|= 0.127D+00 |PRATT|= 0.509D-01 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1551419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0256568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4096006 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.526085 ------- AmO2.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20540E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79068E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3157669E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3157669E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5080159E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5080159E-02 :DEN : DENSITY INTEGRALS = -22558.834039 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.88864 -2.88864 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.63726 -2.88864 -0.74862 v5,v5c,v5x -3.63726 -2.88864 -0.74862 :VZERY:v0,v0c,v0x -0.84975 0.00000 -0.84975 v5,v5c,v5x -0.84975 0.00000 -0.84975 :VZERX:v0,v0c,v0x -0.84975 0.00000 -0.84975 v5,v5c,v5x -0.84975 0.00000 -0.84975 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9685 E(BOTTOM)= -3.376 E(TOP)= -2.561 LOCAL ORBITAL :E1_0001: E( 1)= -0.7050 E(BOTTOM)= -1.612 E(TOP)= 0.202 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5790 E(BOTTOM)= -1.126 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9146807 -0.7606662 -0.7606662 -0.7606662 -0.6154239 :EIG00006: -0.4849351 0.3283288 0.3283288 0.3283288 0.4864492 :EIG00011: 0.4864492 0.4864492 0.5959545 0.5959545 0.5959545 :EIG00016: 0.6303639 0.7560444 0.7560444 0.7560444 1.0412286 :EIG00021: 1.0447526 1.0447526 1.5816763 1.5816763 1.5816763 :EIG00026: 1.7774929 1.7774929 1.7774929 2.1725986 2.5484731 :EIG00031: 2.5484731 2.6372399 2.6372399 2.6372399 3.0177303 :EIG00036: 3.0177303 3.0177303 3.1603557 3.1603557 3.1603557 :EIG00041: 3.3334940 3.6293920 3.6293920 3.7699685 3.7699685 :EIG00046: 3.7699685 3.8377313 3.8377313 3.8527176 3.8527176 :EIG00051: 3.8527176 3.8544789 4.1502824 4.1502824 4.1502824 :EIG00056: 4.1832986 4.2506711 4.2506711 4.2506711 4.3616677 :EIG00061: 4.3616677 4.3616677 4.4435547 4.4435547 4.4435547 :EIG00066: 4.7820006 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9146807 -2.9146807 -1.2322790 -1.2322790 -0.6154239 -0.6154239 -0.5542310 -0.5542310 -0.5542310 -0.5542310 -0.4849498 -0.4849498 0.3259348 0.3259348 0.3259348 0.3259348 0.3321343 0.3321343 0.4667725 0.4667725 0.4667725 0.4667725 0.5030080 0.5030080 0.5512161 0.5512161 0.6063526 0.6063526 0.6063526 0.6063526 0.6607485 0.6607485 0.7584595 0.7584595 0.7584595 0.7584595 0.7687029 0.7687029 1.0412286 1.0412286 1.0425461 1.0425461 1.0425461 1.0425461 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.417327 0.501569 1.00000000 :BAN00021: 21 0.466772 0.524560 1.00000000 :BAN00022: 22 0.466772 0.524560 1.00000000 :BAN00023: 23 0.495411 0.571245 1.00000000 :BAN00024: 24 0.495411 0.571245 1.00000000 :BAN00025: 25 0.526578 0.583773 1.00000000 :BAN00026: 26 0.526578 0.583773 1.00000000 :BAN00027: 27 0.580068 0.607094 1.00000000 :BAN00028: 28 0.580068 0.607094 1.00000000 :BAN00029: 29 0.591293 0.624357 0.50000000 :BAN00030: 30 0.591293 0.624357 0.50000000 :BAN00031: 31 0.619300 0.675033 0.00000000 :BAN00032: 32 0.619300 0.675033 0.00000000 :BAN00033: 33 0.646900 0.758459 0.00000000 :BAN00034: 34 0.646900 0.758459 0.00000000 :BAN00035: 35 0.672815 0.758459 0.00000000 Energy to separate low and high energystates: 0.22699 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11142 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.026397 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0294 5.3621 0.5609 5.0587 0.0000 0.0000 0.0000 0.1224 0.4581 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9565 -2.8916 5.0670 -0.8072 0.0388 -0.5059 0.0188 -0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0729 0.4394 0.2951 0.4534 0.5221 0.4374 5.0399 0.5983 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.393626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8407 4.4743 0.0550 0.0166 0.0000 0.0000 0.0000 0.0196 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8126 -0.5418 0.0975 -0.6759 0.0228 -0.7764 0.0076 -0.8486 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0281 0.4793 4.3769 0.4469 0.0322 0.4902 0.0090 0.5149 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.989807 :SUM : SUM OF EIGENVALUES = -8.129763279 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571050596 Ry :2S 001: 2S -1740.374087485 Ry :2PP001: 2P* -1679.353813125 Ry :2P 001: 2P -1348.855057267 Ry :3S 001: 3S -443.321873415 Ry :3PP001: 3P* -415.689636785 Ry :3P 001: 3P -338.889226578 Ry :3DD001: 3D* -295.893535206 Ry :3D 001: 3D -280.610644354 Ry :4S 001: 4S -114.542542537 Ry :4PP001: 4P* -102.000802924 Ry :4P 001: 4P -81.642890022 Ry :4DD001: 4D* -61.908205644 Ry :4D 001: 4D -58.207970514 Ry :5S 001: 5S -25.254696088 Ry :5PP001: 5P* -20.266592396 Ry :5P 001: 5P -15.235408706 Ry :4FF001: 4F* -32.226865206 Ry :4F 001: 4F -31.235686762 Ry :5DD001: 5D* -7.958721272 Ry :5D 001: 5D -7.205254049 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.234977759 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18843.192395 0.000000 35168047.770055 35186890.962450 :RTO002: 2 14.996975 0.000000 302.109519 317.106495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1761179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0240422 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3936264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.98741 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1551419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0256568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4096006 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0058255 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0137290 :DIS : CHARGE DISTANCE ( 0.0137290 for atom 2 spin 1) 0.0110945 :BIG check (qbig,qrms,qtot) 0.458D-02 0.828D-02 0.111D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.48710 DISTAN 0.0138087 :CHARG: CLM CHARGE TOTAL 12.69669 DISTAN 0.0031237 :REDuction and DMIX in Broyd: 1.0781 0.2000 :INFO : Dynamic rescale 0.208D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.8879 Expected 0.1923 Next 0.1374 All 0.8659 :INFO : Bounds 0.231D+00 0.200D+00 0.728D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 2.083 RED 0.888 PRED 0.192 NEXT 0.137 :INFO : DMIXM and Projections 0.200D+00 0.137D+00 :DIRP : |BROYD|= 0.144D-01 |PRATT|= 0.310D-01 ANGLE= 13.7 DEGREES :DIRB : |BROYD|= 0.366D-01 |PRATT|= 0.424D-01 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1564557 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0297578 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4068932 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.575982 ------- AmO2.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20635E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79060E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3157859E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3157859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5063388E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5063388E-02 :DEN : DENSITY INTEGRALS = -22559.018521 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.88686 -2.88686 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.63578 -2.88686 -0.74892 v5,v5c,v5x -3.63578 -2.88686 -0.74892 :VZERY:v0,v0c,v0x -0.84988 0.00000 -0.84988 v5,v5c,v5x -0.84988 0.00000 -0.84988 :VZERX:v0,v0c,v0x -0.84988 0.00000 -0.84988 v5,v5c,v5x -0.84988 0.00000 -0.84988 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9660 E(BOTTOM)= -3.373 E(TOP)= -2.559 LOCAL ORBITAL :E1_0001: E( 1)= -0.7020 E(BOTTOM)= -1.610 E(TOP)= 0.206 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -1.126 E(TOP)= -0.034 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9123459 -0.7588205 -0.7588205 -0.7588205 -0.6166292 :EIG00006: -0.4863826 0.3276102 0.3276102 0.3276102 0.4874136 :EIG00011: 0.4874136 0.4874136 0.5984589 0.5984589 0.5984589 :EIG00016: 0.6327365 0.7562376 0.7562376 0.7562376 1.0411039 :EIG00021: 1.0456644 1.0456644 1.5817842 1.5817842 1.5817842 :EIG00026: 1.7777435 1.7777435 1.7777435 2.1729006 2.5488831 :EIG00031: 2.5488831 2.6371166 2.6371166 2.6371166 3.0180051 :EIG00036: 3.0180051 3.0180051 3.1610095 3.1610095 3.1610095 :EIG00041: 3.3333449 3.6300226 3.6300226 3.7699367 3.7699367 :EIG00046: 3.7699367 3.8372423 3.8372423 3.8532710 3.8532710 :EIG00051: 3.8532710 3.8548872 4.1503042 4.1503042 4.1503042 :EIG00056: 4.1838329 4.2508408 4.2508408 4.2508408 4.3621506 :EIG00061: 4.3621506 4.3621506 4.4443384 4.4443384 4.4443384 :EIG00066: 4.7824393 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9123459 -2.9123459 -1.2302259 -1.2302259 -0.6166292 -0.6166292 -0.5524979 -0.5524979 -0.5524979 -0.5524979 -0.4863970 -0.4863970 0.3252314 0.3252314 0.3252314 0.3252314 0.3313915 0.3313915 0.4681337 0.4681337 0.4681337 0.4681337 0.5035749 0.5035749 0.5537014 0.5537014 0.6084711 0.6084711 0.6084711 0.6084711 0.6631450 0.6631450 0.7586672 0.7586672 0.7586672 0.7586672 0.7692533 0.7692533 1.0411039 1.0411039 1.0434556 1.0434556 1.0434556 1.0434556 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.417088 0.501930 1.00000000 :BAN00021: 21 0.468134 0.527055 1.00000000 :BAN00022: 22 0.468134 0.527055 1.00000000 :BAN00023: 23 0.495864 0.570129 1.00000000 :BAN00024: 24 0.495864 0.570129 1.00000000 :BAN00025: 25 0.529047 0.584801 1.00000000 :BAN00026: 26 0.529047 0.584801 1.00000000 :BAN00027: 27 0.580361 0.608471 1.00000000 :BAN00028: 28 0.580361 0.608471 1.00000000 :BAN00029: 29 0.593349 0.626794 0.50000000 :BAN00030: 30 0.593349 0.626794 0.50000000 :BAN00031: 31 0.621723 0.676774 0.00000000 :BAN00032: 32 0.621723 0.676774 0.00000000 :BAN00033: 33 0.648871 0.758667 0.00000000 :BAN00034: 34 0.648871 0.758667 0.00000000 :BAN00035: 35 0.674398 0.758667 0.00000000 Energy to separate low and high energystates: 0.22641 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11308 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.014076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0291 5.3613 0.5581 5.0503 0.0000 0.0000 0.0000 0.1216 0.4558 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9564 -2.8893 5.0652 -0.8055 0.0387 -0.5071 0.0187 -0.4788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4466 0.2961 0.4523 0.5193 0.4406 5.0315 0.5992 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.401757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8410 4.4822 0.0549 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8130 -0.5432 0.0979 -0.6741 0.0228 -0.7748 0.0076 -0.8473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0280 0.4891 4.3843 0.4470 0.0321 0.4911 0.0090 0.5160 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.989767 :SUM : SUM OF EIGENVALUES = -8.102184844 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.569512449 Ry :2S 001: 2S -1740.372382705 Ry :2PP001: 2P* -1679.352151557 Ry :2P 001: 2P -1348.853351314 Ry :3S 001: 3S -443.319846415 Ry :3PP001: 3P* -415.687638309 Ry :3P 001: 3P -338.887169756 Ry :3DD001: 3D* -295.891543766 Ry :3D 001: 3D -280.608634361 Ry :4S 001: 4S -114.540108629 Ry :4PP001: 4P* -101.998375675 Ry :4P 001: 4P -81.640387126 Ry :4DD001: 4D* -61.905715473 Ry :4D 001: 4D -58.205459095 Ry :5S 001: 5S -25.251811063 Ry :5PP001: 5P* -20.263696887 Ry :5P 001: 5P -15.232488742 Ry :4FF001: 4F* -32.224379579 Ry :4F 001: 4F -31.233190719 Ry :5DD001: 5D* -7.955820108 Ry :5D 001: 5D -7.202360427 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237943301 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18837.718612 0.000000 35168051.194035 35186888.912647 :RTO002: 2 15.006360 0.000000 302.110119 317.116479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1721370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0117197 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4017569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.98737 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1564557 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0297578 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4068932 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0151221 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0042700 :DIS : CHARGE DISTANCE ( 0.0151221 for atom 1 spin 1) 0.0078873 :BIG check (qbig,qrms,qtot) 0.504D-02 0.665D-02 0.789D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.50601 DISTAN 0.0122824 :CHARG: CLM CHARGE TOTAL 12.69670 DISTAN 0.0028096 :REDuction and DMIX in Broyd: 1.0843 0.2000 :INFO : Dynamic rescale 0.196D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.8945 Expected 0.1374 Next 0.0565 All 0.8944 :INFO : Bounds 0.224D+00 0.200D+00 0.177D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.964 RED 0.894 PRED 0.137 NEXT 0.057 :INFO : DMIXM and Projections 0.200D+00 0.565D-01 :DIRP : |BROYD|= 0.164D-01 |PRATT|= 0.260D-01 ANGLE= 21.3 DEGREES :DIRB : |BROYD|= 0.223D-01 |PRATT|= 0.368D-01 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1574639 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0282390 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4071486 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.559958 ------- AmO2.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20639E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79092E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3149945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3149945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5056769E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5056769E-02 :DEN : DENSITY INTEGRALS = -22558.956863 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.88811 -2.88811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.63721 -2.88811 -0.74910 v5,v5c,v5x -3.63721 -2.88811 -0.74910 :VZERY:v0,v0c,v0x -0.85000 0.00000 -0.85000 v5,v5c,v5x -0.85000 0.00000 -0.85000 :VZERX:v0,v0c,v0x -0.85000 0.00000 -0.85000 v5,v5c,v5x -0.85000 0.00000 -0.85000 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9665 E(BOTTOM)= -3.374 E(TOP)= -2.559 LOCAL ORBITAL :E1_0001: E( 1)= -0.7040 E(BOTTOM)= -1.612 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -1.126 E(TOP)= -0.034 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9128989 -0.7591557 -0.7591557 -0.7591557 -0.6162671 :EIG00006: -0.4859864 0.3278982 0.3278982 0.3278982 0.4871874 :EIG00011: 0.4871874 0.4871874 0.5977576 0.5977576 0.5977576 :EIG00016: 0.6320367 0.7561546 0.7561546 0.7561546 1.0413450 :EIG00021: 1.0456735 1.0456735 1.5818594 1.5818594 1.5818594 :EIG00026: 1.7778939 1.7778939 1.7778939 2.1730591 2.5489755 :EIG00031: 2.5489755 2.6373320 2.6373320 2.6373320 3.0180852 :EIG00036: 3.0180852 3.0180852 3.1610456 3.1610456 3.1610456 :EIG00041: 3.3334981 3.6300799 3.6300799 3.7700877 3.7700877 :EIG00046: 3.7700877 3.8375422 3.8375422 3.8533836 3.8533836 :EIG00051: 3.8533836 3.8550005 4.1505346 4.1505346 4.1505346 :EIG00056: 4.1839875 4.2510309 4.2510309 4.2510309 4.3622578 :EIG00061: 4.3622578 4.3622578 4.4443905 4.4443905 4.4443905 :EIG00066: 4.7825245 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9128989 -2.9128989 -1.2306437 -1.2306437 -0.6162671 -0.6162671 -0.5527899 -0.5527899 -0.5527899 -0.5527899 -0.4860009 -0.4860009 0.3255164 0.3255164 0.3255164 0.3255164 0.3316842 0.3316842 0.4677901 0.4677901 0.4677901 0.4677901 0.5034604 0.5034604 0.5529894 0.5529894 0.6078825 0.6078825 0.6078825 0.6078825 0.6624528 0.6624528 0.7585815 0.7585815 0.7585815 0.7585815 0.7690745 0.7690745 1.0413450 1.0413450 1.0434640 1.0434640 1.0434640 1.0434640 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.417204 0.501862 1.00000000 :BAN00021: 21 0.467790 0.526367 1.00000000 :BAN00022: 22 0.467790 0.526367 1.00000000 :BAN00023: 23 0.495782 0.570469 1.00000000 :BAN00024: 24 0.495782 0.570469 1.00000000 :BAN00025: 25 0.528367 0.584270 1.00000000 :BAN00026: 26 0.528367 0.584270 1.00000000 :BAN00027: 27 0.580691 0.608004 1.00000000 :BAN00028: 28 0.580691 0.608004 1.00000000 :BAN00029: 29 0.592788 0.626140 0.50000000 :BAN00030: 30 0.592788 0.626140 0.50000000 :BAN00031: 31 0.621070 0.676281 0.00000000 :BAN00032: 32 0.621070 0.676281 0.00000000 :BAN00033: 33 0.648308 0.758582 0.00000000 :BAN00034: 34 0.648308 0.758582 0.00000000 :BAN00035: 35 0.673958 0.758582 0.00000000 Energy to separate low and high energystates: 0.22669 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11263 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.017114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3616 0.5586 5.0525 0.0000 0.0000 0.0000 0.1217 0.4562 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9565 -2.8899 5.0657 -0.8058 0.0387 -0.5067 0.0187 -0.4785 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4454 0.2958 0.4531 0.5198 0.4383 5.0338 0.5990 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.399520 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8410 4.4800 0.0549 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8130 -0.5428 0.0978 -0.6744 0.0228 -0.7751 0.0076 -0.8475 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0280 0.4872 4.3822 0.4472 0.0321 0.4900 0.0090 0.5156 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.988399 :SUM : SUM OF EIGENVALUES = -8.107365545 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.569506518 Ry :2S 001: 2S -1740.372590672 Ry :2PP001: 2P* -1679.352306349 Ry :2P 001: 2P -1348.853560322 Ry :3S 001: 3S -443.320426234 Ry :3PP001: 3P* -415.688184280 Ry :3P 001: 3P -338.887783582 Ry :3DD001: 3D* -295.892082636 Ry :3D 001: 3D -280.609194514 Ry :4S 001: 4S -114.541096323 Ry :4PP001: 4P* -101.999355809 Ry :4P 001: 4P -81.641421426 Ry :4DD001: 4D* -61.906736993 Ry :4D 001: 4D -58.206495055 Ry :5S 001: 5S -25.252949443 Ry :5PP001: 5P* -20.264823461 Ry :5P 001: 5P -15.233567609 Ry :4FF001: 4F* -32.225397417 Ry :4F 001: 4F -31.234216058 Ry :5DD001: 5D* -7.956837925 Ry :5D 001: 5D -7.203357175 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237199608 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18839.810090 0.000000 35168048.839576 35186888.649667 :RTO002: 2 15.005060 0.000000 302.109418 317.114478 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1722059 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0147583 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3995200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.98600 1.00013 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1574639 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0282390 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4071486 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0114566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0061585 :DIS : CHARGE DISTANCE ( 0.0114566 for atom 1 spin 1) 0.0079245 :BIG check (qbig,qrms,qtot) 0.382D-02 0.588D-02 0.792D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.53108 DISTAN 0.0114129 :CHARG: CLM CHARGE TOTAL 12.69670 DISTAN 0.0023896 :REDuction and DMIX in Broyd: 1.0843 0.2000 :INFO : Dynamic rescale 0.187D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.8907 Expected 0.0565 Next 0.1797 All 0.8889 :INFO : Bounds 0.225D+00 0.200D+00 0.556D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.874 RED 0.891 PRED 0.057 NEXT 0.180 :INFO : DMIXM and Projections 0.200D+00 0.180D+00 :DIRP : |BROYD|= 0.147D-01 |PRATT|= 0.231D-01 ANGLE= 13.7 DEGREES :DIRB : |BROYD|= 0.209D-01 |PRATT|= 0.320D-01 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1597895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0260568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4070768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.563861 ------- AmO2.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20658E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79145E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3142696E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3142696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5055364E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5055364E-02 :DEN : DENSITY INTEGRALS = -22558.901744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.88969 -2.88969 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.63898 -2.88969 -0.74929 v5,v5c,v5x -3.63898 -2.88969 -0.74929 :VZERY:v0,v0c,v0x -0.85021 0.00000 -0.85021 v5,v5c,v5x -0.85021 0.00000 -0.85021 :VZERX:v0,v0c,v0x -0.85021 0.00000 -0.85021 v5,v5c,v5x -0.85021 0.00000 -0.85021 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7040 E(BOTTOM)= -1.612 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5790 E(BOTTOM)= -1.126 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9134406 -0.7594546 -0.7594546 -0.7594546 -0.6159315 :EIG00006: -0.4856531 0.3282018 0.3282018 0.3282018 0.4869661 :EIG00011: 0.4869661 0.4869661 0.5970916 0.5970916 0.5970916 :EIG00016: 0.6313777 0.7560315 0.7560315 0.7560315 1.0417227 :EIG00021: 1.0457910 1.0457910 1.5819128 1.5819128 1.5819128 :EIG00026: 1.7782152 1.7782152 1.7782152 2.1733849 2.5491898 :EIG00031: 2.5491898 2.6376689 2.6376689 2.6376689 3.0182482 :EIG00036: 3.0182482 3.0182482 3.1612416 3.1612416 3.1612416 :EIG00041: 3.3337115 3.6303071 3.6303071 3.7703574 3.7703574 :EIG00046: 3.7703574 3.8379680 3.8379680 3.8536277 3.8536277 :EIG00051: 3.8536277 3.8552361 4.1509237 4.1509237 4.1509237 :EIG00056: 4.1842912 4.2513887 4.2513887 4.2513887 4.3625373 :EIG00061: 4.3625373 4.3625373 4.4446241 4.4446241 4.4446241 :EIG00066: 4.7827846 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9134406 -2.9134406 -1.2310383 -1.2310383 -0.6159315 -0.6159315 -0.5530397 -0.5530397 -0.5530397 -0.5530397 -0.4856677 -0.4856677 0.3258178 0.3258178 0.3258178 0.3258178 0.3319911 0.3319911 0.4674586 0.4674586 0.4674586 0.4674586 0.5033429 0.5033429 0.5523153 0.5523153 0.6073210 0.6073210 0.6073210 0.6073210 0.6617993 0.6617993 0.7584577 0.7584577 0.7584577 0.7584577 0.7688623 0.7688623 1.0417227 1.0417227 1.0435798 1.0435798 1.0435798 1.0435798 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.417324 0.501793 1.00000000 :BAN00021: 21 0.467459 0.525711 1.00000000 :BAN00022: 22 0.467459 0.525711 1.00000000 :BAN00023: 23 0.495699 0.570767 1.00000000 :BAN00024: 24 0.495699 0.570767 1.00000000 :BAN00025: 25 0.527719 0.583835 1.00000000 :BAN00026: 26 0.527719 0.583835 1.00000000 :BAN00027: 27 0.580948 0.607674 1.00000000 :BAN00028: 28 0.580948 0.607674 1.00000000 :BAN00029: 29 0.592253 0.625515 0.50000000 :BAN00030: 30 0.592253 0.625515 0.50000000 :BAN00031: 31 0.620452 0.675805 0.00000000 :BAN00032: 32 0.620452 0.675805 0.00000000 :BAN00033: 33 0.647776 0.758458 0.00000000 :BAN00034: 34 0.647776 0.758458 0.00000000 :BAN00035: 35 0.673531 0.758458 0.00000000 Energy to separate low and high energystates: 0.22702 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11219 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.020910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3620 0.5591 5.0553 0.0000 0.0000 0.0000 0.1218 0.4567 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9565 -2.8904 5.0663 -0.8061 0.0388 -0.5064 0.0188 -0.4782 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4397 0.2956 0.4542 0.5203 0.4386 5.0366 0.5989 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.400184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8410 4.4807 0.0549 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8129 -0.5425 0.0977 -0.6747 0.0228 -0.7753 0.0076 -0.8477 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0280 0.4785 4.3830 0.4471 0.0321 0.4907 0.0090 0.5158 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.993543 :SUM : SUM OF EIGENVALUES = -8.103885884 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.569607859 Ry :2S 001: 2S -1740.372846889 Ry :2PP001: 2P* -1679.352523823 Ry :2P 001: 2P -1348.853817234 Ry :3S 001: 3S -443.320942689 Ry :3PP001: 3P* -415.688678049 Ry :3P 001: 3P -338.888321696 Ry :3DD001: 3D* -295.892571705 Ry :3D 001: 3D -280.609697940 Ry :4S 001: 4S -114.541878142 Ry :4PP001: 4P* -102.000132834 Ry :4P 001: 4P -81.642239895 Ry :4DD001: 4D* -61.907547547 Ry :4D 001: 4D -58.207317239 Ry :5S 001: 5S -25.253929820 Ry :5PP001: 5P* -20.265800692 Ry :5P 001: 5P -15.234533727 Ry :4FF001: 4F* -32.226208863 Ry :4F 001: 4F -31.235033252 Ry :5DD001: 5D* -7.957770818 Ry :5D 001: 5D -7.204278196 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237093551 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18842.014883 0.000000 35168046.840272 35186888.855155 :RTO002: 2 15.005697 0.000000 302.109662 317.115359 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1722255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0185559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4001839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99115 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1597895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0260568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4070768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0054800 :DIS : CHARGE DISTANCE ( 0.0068195 for atom 1 spin 1) 0.0059265 :BIG check (qbig,qrms,qtot) 0.227D-02 0.421D-02 0.593D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.55385 DISTAN 0.0082454 :CHARG: CLM CHARGE TOTAL 12.69667 DISTAN 0.0016807 :REDuction and DMIX in Broyd: 1.0882 0.2000 :INFO : Dynamic rescale 0.171D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.7130 Expected 0.1797 Next 0.0630 All 0.7125 :INFO : Bounds 0.281D+00 0.200D+00 0.159D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.707 RED 0.713 PRED 0.180 NEXT 0.063 :INFO : DMIXM and Projections 0.200D+00 0.630D-01 :DIRP : |BROYD|= 0.247D-01 |PRATT|= 0.152D-01 ANGLE= 2.3 DEGREES :DIRB : |BROYD|= 0.304D-01 |PRATT|= 0.218D-01 ANGLE= 25.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1651988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0250834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4048589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.559176 ------- AmO2.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20783E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79246E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3148423E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3148423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5048886E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5048886E-02 :DEN : DENSITY INTEGRALS = -22558.910718 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89135 -2.89135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64106 -2.89135 -0.74972 v5,v5c,v5x -3.64106 -2.89135 -0.74972 :VZERY:v0,v0c,v0x -0.85071 0.00000 -0.85071 v5,v5c,v5x -0.85071 0.00000 -0.85071 :VZERX:v0,v0c,v0x -0.85071 0.00000 -0.85071 v5,v5c,v5x -0.85071 0.00000 -0.85071 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9665 E(BOTTOM)= -3.374 E(TOP)= -2.559 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -1.126 E(TOP)= -0.034 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9127366 -0.7586261 -0.7586261 -0.7586261 -0.6157536 :EIG00006: -0.4856061 0.3285911 0.3285911 0.3285911 0.4874385 :EIG00011: 0.4874385 0.4874385 0.5976525 0.5976525 0.5976525 :EIG00016: 0.6318465 0.7562462 0.7562462 0.7562462 1.0425741 :EIG00021: 1.0467636 1.0467636 1.5823788 1.5823788 1.5823788 :EIG00026: 1.7791811 1.7791811 1.7791811 2.1743704 2.5500675 :EIG00031: 2.5500675 2.6384637 2.6384637 2.6384637 3.0189795 :EIG00036: 3.0189795 3.0189795 3.1622089 3.1622089 3.1622089 :EIG00041: 3.3343094 3.6314047 3.6314047 3.7711335 3.7711335 :EIG00046: 3.7711335 3.8386697 3.8386697 3.8546047 3.8546047 :EIG00051: 3.8546047 3.8561144 4.1518718 4.1518718 4.1518718 :EIG00056: 4.1853665 4.2523578 4.2523578 4.2523578 4.3635446 :EIG00061: 4.3635446 4.3635446 4.4457810 4.4457810 4.4457810 :EIG00066: 4.7837536 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9127366 -2.9127366 -1.2302482 -1.2302482 -0.6157536 -0.6157536 -0.5521956 -0.5521956 -0.5521956 -0.5521956 -0.4856206 -0.4856206 0.3262117 0.3262117 0.3262117 0.3262117 0.3323730 0.3323730 0.4679665 0.4679665 0.4679665 0.4679665 0.5037666 0.5037666 0.5528426 0.5528426 0.6078442 0.6078442 0.6078442 0.6078442 0.6622996 0.6622996 0.7586782 0.7586782 0.7586782 0.7586782 0.7691278 0.7691278 1.0425741 1.0425741 1.0445498 1.0445498 1.0445498 1.0445498 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.417671 0.502166 1.00000000 :BAN00021: 21 0.467966 0.526298 1.00000000 :BAN00022: 22 0.467966 0.526298 1.00000000 :BAN00023: 23 0.496113 0.570945 1.00000000 :BAN00024: 24 0.496113 0.570945 1.00000000 :BAN00025: 25 0.528307 0.584274 1.00000000 :BAN00026: 26 0.528307 0.584274 1.00000000 :BAN00027: 27 0.581151 0.608106 1.00000000 :BAN00028: 28 0.581151 0.608106 1.00000000 :BAN00029: 29 0.592793 0.626132 0.50000000 :BAN00030: 30 0.592793 0.626132 0.50000000 :BAN00031: 31 0.621064 0.676263 0.00000000 :BAN00032: 32 0.621064 0.676263 0.00000000 :BAN00033: 33 0.648281 0.758678 0.00000000 :BAN00034: 34 0.648281 0.758678 0.00000000 :BAN00035: 35 0.673993 0.758678 0.00000000 Energy to separate low and high energystates: 0.22754 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11268 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.017065 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0291 5.3620 0.5579 5.0527 0.0000 0.0000 0.0000 0.1215 0.4558 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9565 -2.8898 5.0663 -0.8053 0.0387 -0.5063 0.0187 -0.4781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0726 0.4450 0.2957 0.4529 0.5192 0.4414 5.0340 0.5990 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.402362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4828 0.0549 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5423 0.0977 -0.6738 0.0228 -0.7745 0.0076 -0.8469 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4860 4.3851 0.4473 0.0321 0.4912 0.0089 0.5157 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.990736 :SUM : SUM OF EIGENVALUES = -8.080359133 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.569851303 Ry :2S 001: 2S -1740.373056181 Ry :2PP001: 2P* -1679.352740837 Ry :2P 001: 2P -1348.854026251 Ry :3S 001: 3S -443.321092771 Ry :3PP001: 3P* -415.688834450 Ry :3P 001: 3P -338.888463797 Ry :3DD001: 3D* -295.892728816 Ry :3D 001: 3D -280.609851061 Ry :4S 001: 4S -114.541909099 Ry :4PP001: 4P* -102.000165461 Ry :4P 001: 4P -81.642249262 Ry :4DD001: 4D* -61.907560164 Ry :4D 001: 4D -58.207323098 Ry :5S 001: 5S -25.253764180 Ry :5PP001: 5P* -20.265618647 Ry :5P 001: 5P -15.234293486 Ry :4FF001: 4F* -32.226224418 Ry :4F 001: 4F -31.235045364 Ry :5DD001: 5D* -7.957470204 Ry :5D 001: 5D -7.203956305 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237973968 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18842.218486 0.000000 35168048.267812 35186890.486298 :RTO002: 2 15.010390 0.000000 302.110115 317.120506 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1689064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0147113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4023624 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.98834 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1651988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0250834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4048589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0082769 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019140 :DIS : CHARGE DISTANCE ( 0.0082769 for atom 1 spin 1) 0.0040350 :BIG check (qbig,qrms,qtot) 0.276D-02 0.356D-02 0.403D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.59045 DISTAN 0.0063748 :CHARG: CLM CHARGE TOTAL 12.69664 DISTAN 0.0014635 :REDuction and DMIX in Broyd: 1.0920 0.2000 :INFO : Dynamic rescale 0.159D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.8234 Expected 0.0630 Next 0.0471 All 0.8282 :INFO : Bounds 0.241D+00 0.200D+00 0.212D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.587 RED 0.823 PRED 0.063 NEXT 0.047 :INFO : DMIXM and Projections 0.200D+00 0.471D-01 :DIRP : |BROYD|= 0.315D-01 |PRATT|= 0.109D-01 ANGLE= 4.3 DEGREES :DIRB : |BROYD|= 0.426D-01 |PRATT|= 0.174D-01 ANGLE= 20.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1722211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0201659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038065 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.548699 ------- AmO2.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20891E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79408E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3144848E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3144848E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5048152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5048152E-02 :DEN : DENSITY INTEGRALS = -22558.758228 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89554 -2.89554 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64569 -2.89554 -0.75016 v5,v5c,v5x -3.64569 -2.89554 -0.75016 :VZERY:v0,v0c,v0x -0.85137 0.00000 -0.85137 v5,v5c,v5x -0.85137 0.00000 -0.85137 :VZERX:v0,v0c,v0x -0.85137 0.00000 -0.85137 v5,v5c,v5x -0.85137 0.00000 -0.85137 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9135036 -0.7588215 -0.7588215 -0.7588215 -0.6145552 :EIG00006: -0.4844161 0.3297299 0.3297299 0.3297299 0.4873777 :EIG00011: 0.4873777 0.4873777 0.5965424 0.5965424 0.5965424 :EIG00016: 0.6307177 0.7564067 0.7564067 0.7564067 1.0439379 :EIG00021: 1.0475124 1.0475124 1.5829834 1.5829834 1.5829834 :EIG00026: 1.7804181 1.7804181 1.7804181 2.1756166 2.5510270 :EIG00031: 2.5510270 2.6397270 2.6397270 2.6397270 3.0198514 :EIG00036: 3.0198514 3.0198514 3.1631455 3.1631455 3.1631455 :EIG00041: 3.3352925 3.6324606 3.6324606 3.7722254 3.7722254 :EIG00046: 3.7722254 3.8400990 3.8400990 3.8556400 3.8556400 :EIG00051: 3.8556400 3.8571154 4.1532731 4.1532731 4.1532731 :EIG00056: 4.1865718 4.2536706 4.2536706 4.2536706 4.3646760 :EIG00061: 4.3646760 4.3646760 4.4469081 4.4469081 4.4469081 :EIG00066: 4.7848621 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9135036 -2.9135036 -1.2306649 -1.2306649 -0.6145552 -0.6145552 -0.5522788 -0.5522788 -0.5522788 -0.5522788 -0.4844308 -0.4844308 0.3273456 0.3273456 0.3273456 0.3273456 0.3335192 0.3335192 0.4676492 0.4676492 0.4676492 0.4676492 0.5039441 0.5039441 0.5517016 0.5517016 0.6069776 0.6069776 0.6069776 0.6069776 0.6611949 0.6611949 0.7588371 0.7588371 0.7588371 0.7588371 0.7690852 0.7690852 1.0439379 1.0439379 1.0452951 1.0452951 1.0452951 1.0452951 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418374 0.502439 1.00000000 :BAN00021: 21 0.467649 0.525227 1.00000000 :BAN00022: 22 0.467649 0.525227 1.00000000 :BAN00023: 23 0.496368 0.572073 1.00000000 :BAN00024: 24 0.496368 0.572073 1.00000000 :BAN00025: 25 0.527255 0.584526 1.00000000 :BAN00026: 26 0.527255 0.584526 1.00000000 :BAN00027: 27 0.580689 0.607775 1.00000000 :BAN00028: 28 0.580689 0.607775 1.00000000 :BAN00029: 29 0.591996 0.625145 0.50000000 :BAN00030: 30 0.591996 0.625145 0.50000000 :BAN00031: 31 0.620085 0.675592 0.00000000 :BAN00032: 32 0.620085 0.675592 0.00000000 :BAN00033: 33 0.647514 0.758837 0.00000000 :BAN00034: 34 0.647514 0.758837 0.00000000 :BAN00035: 35 0.673450 0.758837 0.00000000 Energy to separate low and high energystates: 0.22875 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11211 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.024543 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0586 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8905 5.0676 -0.8054 0.0387 -0.5052 0.0188 -0.4771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4454 0.2951 0.4522 0.5200 0.4392 5.0398 0.5990 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.401312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8410 4.4819 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5411 0.0975 -0.6739 0.0228 -0.7744 0.0076 -0.8469 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4826 4.3844 0.4477 0.0321 0.4910 0.0089 0.5150 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.995116 :SUM : SUM OF EIGENVALUES = -8.056706678 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571945379 Ry :2S 001: 2S -1740.375249638 Ry :2PP001: 2P* -1679.354909669 Ry :2P 001: 2P -1348.856219728 Ry :3S 001: 3S -443.323386743 Ry :3PP001: 3P* -415.691124268 Ry :3P 001: 3P -338.890753947 Ry :3DD001: 3D* -295.895018304 Ry :3D 001: 3D -280.612143030 Ry :4S 001: 4S -114.544098473 Ry :4PP001: 4P* -102.002355657 Ry :4P 001: 4P -81.644419658 Ry :4DD001: 4D* -61.909735019 Ry :4D 001: 4D -58.209492731 Ry :5S 001: 5S -25.255816341 Ry :5PP001: 5P* -20.267648019 Ry :5P 001: 5P -15.236239927 Ry :4FF001: 4F* -32.228416661 Ry :4F 001: 4F -31.237234588 Ry :5DD001: 5D* -7.959302397 Ry :5D 001: 5D -7.205747485 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237000497 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.943755 0.000000 35168048.987590 35186895.931346 :RTO002: 2 15.010663 0.000000 302.110138 317.120801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1679098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0221919 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4013118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99273 1.00007 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1722211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0201659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038065 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015628 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019281 :DIS : CHARGE DISTANCE ( 0.0019281 for atom 2 spin 1) 0.0018064 :BIG check (qbig,qrms,qtot) 0.643D-03 0.128D-02 0.181D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.64327 DISTAN 0.0011176 :CHARG: CLM CHARGE TOTAL 12.69657 DISTAN 0.0004753 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.155D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.2610 Expected 0.0471 Next 0.1600 All 0.2775 :INFO : Bounds 0.400D+00 0.200D+00 0.625D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.546 RED 0.261 PRED 0.047 NEXT 0.160 :INFO : DMIXM and Projections 0.200D+00 0.160D+00 :DIRP : |BROYD|= 0.434D-02 |PRATT|= 0.186D-02 ANGLE= 156.3 DEGREES :DIRB : |BROYD|= 0.889D-02 |PRATT|= 0.478D-02 ANGLE= 72.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1712671 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0214883 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4036223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.535437 ------- AmO2.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20890E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79384E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3145057E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3145057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5046746E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5046746E-02 :DEN : DENSITY INTEGRALS = -22558.824842 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89471 -2.89471 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64479 -2.89471 -0.75008 v5,v5c,v5x -3.64479 -2.89471 -0.75008 :VZERY:v0,v0c,v0x -0.85128 0.00000 -0.85128 v5,v5c,v5x -0.85128 0.00000 -0.85128 :VZERX:v0,v0c,v0x -0.85128 0.00000 -0.85128 v5,v5c,v5x -0.85128 0.00000 -0.85128 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9130097 -0.7584955 -0.7584955 -0.7584955 -0.6148306 :EIG00006: -0.4847153 0.3295175 0.3295175 0.3295175 0.4875899 :EIG00011: 0.4875899 0.4875899 0.5971284 0.5971284 0.5971284 :EIG00016: 0.6312931 0.7564905 0.7564905 0.7564905 1.0437519 :EIG00021: 1.0475492 1.0475492 1.5829718 1.5829718 1.5829718 :EIG00026: 1.7802964 1.7802964 1.7802964 2.1755022 2.5509750 :EIG00031: 2.5509750 2.6395613 2.6395613 2.6395613 3.0198070 :EIG00036: 3.0198070 3.0198070 3.1631273 3.1631273 3.1631273 :EIG00041: 3.3351791 3.6324299 3.6324299 3.7721130 3.7721130 :EIG00046: 3.7721130 3.8398555 3.8398555 3.8555791 3.8555791 :EIG00051: 3.8555791 3.8570525 4.1530980 4.1530980 4.1530980 :EIG00056: 4.1864838 4.2535226 4.2535226 4.2535226 4.3646000 :EIG00061: 4.3646000 4.3646000 4.4468883 4.4468883 4.4468883 :EIG00066: 4.7847939 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9130097 -2.9130097 -1.2302721 -1.2302721 -0.6148306 -0.6148306 -0.5519873 -0.5519873 -0.5519873 -0.5519873 -0.4847299 -0.4847299 0.3271358 0.3271358 0.3271358 0.3271358 0.3333028 0.3333028 0.4679557 0.4679557 0.4679557 0.4679557 0.5040658 0.5040658 0.5522921 0.5522921 0.6074735 0.6074735 0.6074735 0.6074735 0.6617678 0.6617678 0.7589225 0.7589225 0.7589225 0.7589225 0.7692478 0.7692478 1.0437519 1.0437519 1.0453327 1.0453327 1.0453327 1.0453327 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418302 0.502519 1.00000000 :BAN00021: 21 0.467956 0.525805 1.00000000 :BAN00022: 22 0.467956 0.525805 1.00000000 :BAN00023: 23 0.496462 0.571822 1.00000000 :BAN00024: 24 0.496462 0.571822 1.00000000 :BAN00025: 25 0.527827 0.584555 1.00000000 :BAN00026: 26 0.527827 0.584555 1.00000000 :BAN00027: 27 0.581143 0.608073 1.00000000 :BAN00028: 28 0.581143 0.608073 1.00000000 :BAN00029: 29 0.592471 0.625699 0.50000000 :BAN00030: 30 0.592471 0.625699 0.50000000 :BAN00031: 31 0.620636 0.676008 0.00000000 :BAN00032: 32 0.620636 0.676008 0.00000000 :BAN00033: 33 0.647964 0.758923 0.00000000 :BAN00034: 34 0.647964 0.758923 0.00000000 :BAN00035: 35 0.673822 0.758923 0.00000000 Energy to separate low and high energystates: 0.22854 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11250 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.020892 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3625 0.5582 5.0557 0.0000 0.0000 0.0000 0.1215 0.4561 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9565 -2.8900 5.0671 -0.8051 0.0387 -0.5055 0.0188 -0.4773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0726 0.4499 0.2954 0.4523 0.5195 0.4417 5.0369 0.5989 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.402796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4833 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8132 -0.5414 0.0976 -0.6736 0.0228 -0.7741 0.0076 -0.8467 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4883 4.3858 0.4475 0.0320 0.4919 0.0089 0.5155 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.994029 :SUM : SUM OF EIGENVALUES = -8.052542544 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571123404 Ry :2S 001: 2S -1740.374406125 Ry :2PP001: 2P* -1679.354071784 Ry :2P 001: 2P -1348.855376207 Ry :3S 001: 3S -443.322514441 Ry :3PP001: 3P* -415.690253655 Ry :3P 001: 3P -338.889881364 Ry :3DD001: 3D* -295.894148131 Ry :3D 001: 3D -280.611271787 Ry :4S 001: 4S -114.543231750 Ry :4PP001: 4P* -102.001489021 Ry :4P 001: 4P -81.643554247 Ry :4DD001: 4D* -61.908869250 Ry :4D 001: 4D -58.208627331 Ry :5S 001: 5S -25.254969232 Ry :5PP001: 5P* -20.266806839 Ry :5P 001: 5P -15.235420411 Ry :4FF001: 4F* -32.227548137 Ry :4F 001: 4F -31.236366312 Ry :5DD001: 5D* -7.958513730 Ry :5D 001: 5D -7.204969885 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237385293 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18845.267947 0.000000 35168048.879683 35186894.147630 :RTO002: 2 15.011503 0.000000 302.110147 317.121650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1675060 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0185402 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4027959 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99164 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1712671 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0214883 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4036223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006711 :DIS : CHARGE DISTANCE ( 0.0023031 for atom 1 spin 1) 0.0012151 :BIG check (qbig,qrms,qtot) 0.768D-03 0.102D-02 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63557 DISTAN 0.0019505 :CHARG: CLM CHARGE TOTAL 12.69658 DISTAN 0.0004040 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.145D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.3727 Expected 0.1600 Next 0.0669 All 1.0188 :INFO : Bounds 0.200D+00 0.200D+00 0.150D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.448 RED 1.373 PRED 0.160 NEXT 0.067 :INFO : DMIXM and Projections 0.200D+00 0.669D-01 :DIRP : |BROYD|= 0.936D-02 |PRATT|= 0.305D-02 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.130D-01 |PRATT|= 0.483D-02 ANGLE= 22.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1734849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0199697 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4032727 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.533145 ------- AmO2.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20932E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79440E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3140783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3140783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5046139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5046139E-02 :DEN : DENSITY INTEGRALS = -22558.802692 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89619 -2.89619 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64635 -2.89619 -0.75016 v5,v5c,v5x -3.64635 -2.89619 -0.75016 :VZERY:v0,v0c,v0x -0.85149 0.00000 -0.85149 v5,v5c,v5x -0.85149 0.00000 -0.85149 :VZERX:v0,v0c,v0x -0.85149 0.00000 -0.85149 v5,v5c,v5x -0.85149 0.00000 -0.85149 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9131055 -0.7584352 -0.7584352 -0.7584352 -0.6143554 :EIG00006: -0.4842373 0.3299679 0.3299679 0.3299679 0.4877015 :EIG00011: 0.4877015 0.4877015 0.5969462 0.5969462 0.5969462 :EIG00016: 0.6311112 0.7566776 0.7566776 0.7566776 1.0442596 :EIG00021: 1.0478670 1.0478670 1.5832791 1.5832791 1.5832791 :EIG00026: 1.7807607 1.7807607 1.7807607 2.1759797 2.5513574 :EIG00031: 2.5513574 2.6400400 2.6400400 2.6400400 3.0201820 :EIG00036: 3.0201820 3.0201820 3.1635101 3.1635101 3.1635101 :EIG00041: 3.3355945 3.6328448 3.6328448 3.7725427 3.7725427 :EIG00046: 3.7725427 3.8403785 3.8403785 3.8559731 3.8559731 :EIG00051: 3.8559731 3.8574541 4.1536172 4.1536172 4.1536172 :EIG00056: 4.1869402 4.2540065 4.2540065 4.2540065 4.3650364 :EIG00061: 4.3650364 4.3650364 4.4473552 4.4473552 4.4473552 :EIG00066: 4.7852353 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9131055 -2.9131055 -1.2302728 -1.2302728 -0.6143554 -0.6143554 -0.5518961 -0.5518961 -0.5518961 -0.5518961 -0.4842519 -0.4842519 0.3275846 0.3275846 0.3275846 0.3275846 0.3337555 0.3337555 0.4679944 0.4679944 0.4679944 0.4679944 0.5042460 0.5042460 0.5521034 0.5521034 0.6073607 0.6073607 0.6073607 0.6073607 0.6615906 0.6615906 0.7591091 0.7591091 0.7591091 0.7591091 0.7693758 0.7693758 1.0442596 1.0442596 1.0456496 1.0456496 1.0456496 1.0456496 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418634 0.502729 1.00000000 :BAN00021: 21 0.467994 0.525631 1.00000000 :BAN00022: 22 0.467994 0.525631 1.00000000 :BAN00023: 23 0.496664 0.572279 1.00000000 :BAN00024: 24 0.496664 0.572279 1.00000000 :BAN00025: 25 0.527659 0.584798 1.00000000 :BAN00026: 26 0.527659 0.584798 1.00000000 :BAN00027: 27 0.581062 0.608111 1.00000000 :BAN00028: 28 0.581062 0.608111 1.00000000 :BAN00029: 29 0.592376 0.625548 0.50000000 :BAN00030: 30 0.592376 0.625548 0.50000000 :BAN00031: 31 0.620487 0.675952 0.00000000 :BAN00032: 32 0.620487 0.675952 0.00000000 :BAN00033: 33 0.647883 0.759109 0.00000000 :BAN00034: 34 0.647883 0.759109 0.00000000 :BAN00035: 35 0.673802 0.759109 0.00000000 Energy to separate low and high energystates: 0.22901 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11247 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023836 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3629 0.5586 5.0577 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8901 5.0675 -0.8050 0.0387 -0.5050 0.0188 -0.4769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4481 0.2954 0.4517 0.5199 0.4402 5.0390 0.5994 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.404377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4849 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5410 0.0975 -0.6736 0.0228 -0.7740 0.0076 -0.8466 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4813 4.3874 0.4479 0.0321 0.4918 0.0089 0.5154 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.000742 :SUM : SUM OF EIGENVALUES = -8.031325157 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571406852 Ry :2S 001: 2S -1740.374754490 Ry :2PP001: 2P* -1679.354404656 Ry :2P 001: 2P -1348.855724731 Ry :3S 001: 3S -443.322935669 Ry :3PP001: 3P* -415.690670331 Ry :3P 001: 3P -338.890303820 Ry :3DD001: 3D* -295.894564525 Ry :3D 001: 3D -280.611690953 Ry :4S 001: 4S -114.543644409 Ry :4PP001: 4P* -102.001901452 Ry :4P 001: 4P -81.643964160 Ry :4DD001: 4D* -61.909280155 Ry :4D 001: 4D -58.209037836 Ry :5S 001: 5S -25.255377331 Ry :5PP001: 5P* -20.267210865 Ry :5P 001: 5P -15.235809511 Ry :4FF001: 4F* -32.227966760 Ry :4F 001: 4F -31.236784558 Ry :5DD001: 5D* -7.958877676 Ry :5D 001: 5D -7.205324716 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.236878184 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.793209 0.000000 35168048.680581 35186895.473789 :RTO002: 2 15.011715 0.000000 302.110014 317.121729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1681129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0214849 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4043768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99835 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1734849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0199697 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4032727 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008569 :DIS : CHARGE DISTANCE ( 0.0011529 for atom 1 spin 1) 0.0009555 :BIG check (qbig,qrms,qtot) 0.384D-03 0.683D-03 0.956D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.65277 DISTAN 0.0016676 :CHARG: CLM CHARGE TOTAL 12.69657 DISTAN 0.0002566 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.140D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.7531 Expected 0.0669 Next 0.0842 All 0.7271 :INFO : Bounds 0.275D+00 0.200D+00 0.119D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.400 RED 0.753 PRED 0.067 NEXT 0.084 :INFO : DMIXM and Projections 0.200D+00 0.842D-01 :DIRP : |BROYD|= 0.400D-02 |PRATT|= 0.252D-02 ANGLE= 3.1 DEGREES :DIRB : |BROYD|= 0.520D-02 |PRATT|= 0.346D-02 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1725276 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0205171 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4034777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.518638 ------- AmO2.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20913E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79417E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3141931E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3141931E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5046402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5046402E-02 :DEN : DENSITY INTEGRALS = -22558.807589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89561 -2.89561 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64573 -2.89561 -0.75011 v5,v5c,v5x -3.64573 -2.89561 -0.75011 :VZERY:v0,v0c,v0x -0.85140 0.00000 -0.85140 v5,v5c,v5x -0.85140 0.00000 -0.85140 :VZERX:v0,v0c,v0x -0.85140 0.00000 -0.85140 v5,v5c,v5x -0.85140 0.00000 -0.85140 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9131127 -0.7584961 -0.7584961 -0.7584961 -0.6145240 :EIG00006: -0.4844015 0.3297991 0.3297991 0.3297991 0.4876365 :EIG00011: 0.4876365 0.4876365 0.5969698 0.5969698 0.5969698 :EIG00016: 0.6311375 0.7565983 0.7565983 0.7565983 1.0440535 :EIG00021: 1.0477181 1.0477181 1.5831529 1.5831529 1.5831529 :EIG00026: 1.7805638 1.7805638 1.7805638 2.1757778 2.5511912 :EIG00031: 2.5511912 2.6398455 2.6398455 2.6398455 3.0200224 :EIG00036: 3.0200224 3.0200224 3.1633383 3.1633383 3.1633383 :EIG00041: 3.3354272 3.6326588 3.6326588 3.7723643 3.7723643 :EIG00046: 3.7723643 3.8401736 3.8401736 3.8557995 3.8557995 :EIG00051: 3.8557995 3.8572809 4.1534028 4.1534028 4.1534028 :EIG00056: 4.1867420 4.2538038 4.2538038 4.2538038 4.3648464 :EIG00061: 4.3648464 4.3648464 4.4471473 4.4471473 4.4471473 :EIG00066: 4.7850438 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9131127 -2.9131127 -1.2303129 -1.2303129 -0.6145240 -0.6145240 -0.5519673 -0.5519673 -0.5519673 -0.5519673 -0.4844162 -0.4844162 0.3274161 0.3274161 0.3274161 0.3274161 0.3335863 0.3335863 0.4679509 0.4679509 0.4679509 0.4679509 0.5041612 0.5041612 0.5521300 0.5521300 0.6073639 0.6073639 0.6073639 0.6073639 0.6616145 0.6616145 0.7590297 0.7590297 0.7590297 0.7590297 0.7693133 0.7693133 1.0440535 1.0440535 1.0455011 1.0455011 1.0455011 1.0455011 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418504 0.502636 1.00000000 :BAN00021: 21 0.467951 0.525651 1.00000000 :BAN00022: 22 0.467951 0.525651 1.00000000 :BAN00023: 23 0.496573 0.572116 1.00000000 :BAN00024: 24 0.496573 0.572116 1.00000000 :BAN00025: 25 0.527677 0.584698 1.00000000 :BAN00026: 26 0.527677 0.584698 1.00000000 :BAN00027: 27 0.581056 0.608070 1.00000000 :BAN00028: 28 0.581056 0.608070 1.00000000 :BAN00029: 29 0.592373 0.625560 0.50000000 :BAN00030: 30 0.592373 0.625560 0.50000000 :BAN00031: 31 0.620499 0.675940 0.00000000 :BAN00032: 32 0.620499 0.675940 0.00000000 :BAN00033: 33 0.647877 0.759030 0.00000000 :BAN00034: 34 0.647877 0.759030 0.00000000 :BAN00035: 35 0.673778 0.759030 0.00000000 Energy to separate low and high energystates: 0.22883 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11245 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3628 0.5586 5.0576 0.0000 0.0000 0.0000 0.1216 0.4564 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8901 5.0674 -0.8051 0.0387 -0.5052 0.0188 -0.4770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4486 0.2954 0.4519 0.5199 0.4404 5.0388 0.5993 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.404113 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4846 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5411 0.0975 -0.6736 0.0228 -0.7741 0.0076 -0.8466 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4820 4.3871 0.4477 0.0321 0.4920 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.000024 :SUM : SUM OF EIGENVALUES = -8.037971732 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571317882 Ry :2S 001: 2S -1740.374649348 Ry :2PP001: 2P* -1679.354303370 Ry :2P 001: 2P -1348.855619565 Ry :3S 001: 3S -443.322814319 Ry :3PP001: 3P* -415.690549814 Ry :3P 001: 3P -338.890182679 Ry :3DD001: 3D* -295.894443999 Ry :3D 001: 3D -280.611569932 Ry :4S 001: 4S -114.543532911 Ry :4PP001: 4P* -102.001789898 Ry :4P 001: 4P -81.643854435 Ry :4DD001: 4D* -61.909169916 Ry :4D 001: 4D -58.208928012 Ry :5S 001: 5S -25.255273092 Ry :5PP001: 5P* -20.267108216 Ry :5P 001: 5P -15.235712718 Ry :4FF001: 4F* -32.227854105 Ry :4F 001: 4F -31.236672171 Ry :5DD001: 5D* -7.958790056 Ry :5D 001: 5D -7.205240421 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237017518 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.363065 0.000000 35168048.676442 35186895.039507 :RTO002: 2 15.011578 0.000000 302.110044 317.121623 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1682458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211615 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4041132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99763 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1725276 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0205171 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4034777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004814 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005057 :DIS : CHARGE DISTANCE ( 0.0005057 for atom 2 spin 1) 0.0004976 :BIG check (qbig,qrms,qtot) 0.169D-03 0.352D-03 0.498D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.64523 DISTAN 0.0008659 :CHARG: CLM CHARGE TOTAL 12.69657 DISTAN 0.0001315 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.135D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.5159 Expected 0.0842 Next 0.1605 All 0.5160 :INFO : Bounds 0.388D+00 0.200D+00 0.623D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.349 RED 0.516 PRED 0.084 NEXT 0.161 :INFO : DMIXM and Projections 0.200D+00 0.161D+00 :DIRP : |BROYD|= 0.151D-02 |PRATT|= 0.126D-02 ANGLE= 3.3 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.175D-02 ANGLE= 27.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1721561 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0207045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4035697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.522334 ------- AmO2.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20905E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79409E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3142066E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3142066E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5046429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5046429E-02 :DEN : DENSITY INTEGRALS = -22558.809467 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89541 -2.89541 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64550 -2.89541 -0.75009 v5,v5c,v5x -3.64550 -2.89541 -0.75009 :VZERY:v0,v0c,v0x -0.85136 0.00000 -0.85136 v5,v5c,v5x -0.85136 0.00000 -0.85136 :VZERX:v0,v0c,v0x -0.85136 0.00000 -0.85136 v5,v5c,v5x -0.85136 0.00000 -0.85136 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9131216 -0.7585232 -0.7585232 -0.7585232 -0.6145744 :EIG00006: -0.4844484 0.3297453 0.3297453 0.3297453 0.4876131 :EIG00011: 0.4876131 0.4876131 0.5969719 0.5969719 0.5969719 :EIG00016: 0.6311416 0.7565748 0.7565748 0.7565748 1.0439808 :EIG00021: 1.0476610 1.0476610 1.5831115 1.5831115 1.5831115 :EIG00026: 1.7804918 1.7804918 1.7804918 2.1757044 2.5511302 :EIG00031: 2.5511302 2.6397772 2.6397772 2.6397772 3.0199660 :EIG00036: 3.0199660 3.0199660 3.1632740 3.1632740 3.1632740 :EIG00041: 3.3353706 3.6325888 3.6325888 3.7723012 3.7723012 :EIG00046: 3.7723012 3.8401034 3.8401034 3.8557344 3.8557344 :EIG00051: 3.8557344 3.8572176 4.1533261 4.1533261 4.1533261 :EIG00056: 4.1866683 4.2537302 4.2537302 4.2537302 4.3647758 :EIG00061: 4.3647758 4.3647758 4.4470701 4.4470701 4.4470701 :EIG00066: 4.7849736 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9131216 -2.9131216 -1.2303331 -1.2303331 -0.6145744 -0.6145744 -0.5519979 -0.5519979 -0.5519979 -0.5519979 -0.4844630 -0.4844630 0.3273623 0.3273623 0.3273623 0.3273623 0.3335324 0.3335324 0.4679335 0.4679335 0.4679335 0.4679335 0.5041326 0.5041326 0.5521335 0.5521335 0.6073604 0.6073604 0.6073604 0.6073604 0.6616175 0.6616175 0.7590061 0.7590061 0.7590061 0.7590061 0.7692941 0.7692941 1.0439808 1.0439808 1.0454442 1.0454442 1.0454442 1.0454442 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418463 0.502606 1.00000000 :BAN00021: 21 0.467934 0.525652 1.00000000 :BAN00022: 22 0.467934 0.525652 1.00000000 :BAN00023: 23 0.496542 0.572068 1.00000000 :BAN00024: 24 0.496542 0.572068 1.00000000 :BAN00025: 25 0.527677 0.584667 1.00000000 :BAN00026: 26 0.527677 0.584667 1.00000000 :BAN00027: 27 0.581050 0.608055 1.00000000 :BAN00028: 28 0.581050 0.608055 1.00000000 :BAN00029: 29 0.592368 0.625558 0.50000000 :BAN00030: 30 0.592368 0.625558 0.50000000 :BAN00031: 31 0.620497 0.675933 0.00000000 :BAN00032: 32 0.620497 0.675933 0.00000000 :BAN00033: 33 0.647871 0.759006 0.00000000 :BAN00034: 34 0.647871 0.759006 0.00000000 :BAN00035: 35 0.673768 0.759006 0.00000000 Energy to separate low and high energystates: 0.22877 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11244 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3628 0.5586 5.0575 0.0000 0.0000 0.0000 0.1216 0.4564 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8901 5.0673 -0.8051 0.0387 -0.5052 0.0188 -0.4771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4487 0.2954 0.4519 0.5199 0.4406 5.0387 0.5992 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.404033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4845 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5412 0.0975 -0.6737 0.0228 -0.7741 0.0076 -0.8467 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4819 4.3870 0.4476 0.0321 0.4920 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.999927 :SUM : SUM OF EIGENVALUES = -8.040113799 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571275382 Ry :2S 001: 2S -1740.374605049 Ry :2PP001: 2P* -1679.354259503 Ry :2P 001: 2P -1348.855575276 Ry :3S 001: 3S -443.322769456 Ry :3PP001: 3P* -415.690504850 Ry :3P 001: 3P -338.890138178 Ry :3DD001: 3D* -295.894398985 Ry :3D 001: 3D -280.611524990 Ry :4S 001: 4S -114.543494373 Ry :4PP001: 4P* -102.001751282 Ry :4P 001: 4P -81.643816902 Ry :4DD001: 4D* -61.909132147 Ry :4D 001: 4D -58.208890529 Ry :5S 001: 5S -25.255240910 Ry :5PP001: 5P* -20.267076774 Ry :5P 001: 5P -15.235683983 Ry :4FF001: 4F* -32.227815752 Ry :4F 001: 4F -31.236633977 Ry :5DD001: 5D* -7.958764954 Ry :5D 001: 5D -7.205216629 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237037642 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.232740 0.000000 35168048.631402 35186894.864142 :RTO002: 2 15.011443 0.000000 302.110038 317.121480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1683727 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0210964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4040335 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99754 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1721561 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0207045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4035697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003685 :DIS : CHARGE DISTANCE ( 0.0003685 for atom 2 spin 1) 0.0003420 :BIG check (qbig,qrms,qtot) 0.123D-03 0.243D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.64228 DISTAN 0.0006176 :CHARG: CLM CHARGE TOTAL 12.69658 DISTAN 0.0000895 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.131D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.6971 Expected 0.1605 Next 0.1977 All 0.6972 :INFO : Bounds 0.287D+00 0.200D+00 0.506D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.314 RED 0.697 PRED 0.161 NEXT 0.198 :INFO : DMIXM and Projections 0.200D+00 0.198D+00 :DIRP : |BROYD|= 0.279D-02 |PRATT|= 0.875D-03 ANGLE= 3.6 DEGREES :DIRB : |BROYD|= 0.344D-02 |PRATT|= 0.121D-02 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1714766 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0210286 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4037474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.523487 ------- AmO2.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20892E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79393E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3141864E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3141864E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5046147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5046147E-02 :DEN : DENSITY INTEGRALS = -22558.810273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89504 -2.89504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64507 -2.89504 -0.75003 v5,v5c,v5x -3.64507 -2.89504 -0.75003 :VZERY:v0,v0c,v0x -0.85130 0.00000 -0.85130 v5,v5c,v5x -0.85130 0.00000 -0.85130 :VZERX:v0,v0c,v0x -0.85130 0.00000 -0.85130 v5,v5c,v5x -0.85130 0.00000 -0.85130 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9131566 -0.7585871 -0.7585871 -0.7585871 -0.6146705 :EIG00006: -0.4845378 0.3296423 0.3296423 0.3296423 0.4875565 :EIG00011: 0.4875565 0.4875565 0.5969539 0.5969539 0.5969539 :EIG00016: 0.6311275 0.7565199 0.7565199 0.7565199 1.0438433 :EIG00021: 1.0475488 1.0475488 1.5830271 1.5830271 1.5830271 :EIG00026: 1.7803546 1.7803546 1.7803546 2.1755648 2.5510120 :EIG00031: 2.5510120 2.6396471 2.6396471 2.6396471 3.0198545 :EIG00036: 3.0198545 3.0198545 3.1631479 3.1631479 3.1631479 :EIG00041: 3.3352598 3.6324535 3.6324535 3.7721794 3.7721794 :EIG00046: 3.7721794 3.8399719 3.8399719 3.8556094 3.8556094 :EIG00051: 3.8556094 3.8570952 4.1531808 4.1531808 4.1531808 :EIG00056: 4.1865278 4.2535908 4.2535908 4.2535908 4.3646398 :EIG00061: 4.3646398 4.3646398 4.4469195 4.4469195 4.4469195 :EIG00066: 4.7848372 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9131566 -2.9131566 -1.2303860 -1.2303860 -0.6146705 -0.6146705 -0.5520672 -0.5520672 -0.5520672 -0.5520672 -0.4845525 -0.4845525 0.3272593 0.3272593 0.3272593 0.3272593 0.3334294 0.3334294 0.4678859 0.4678859 0.4678859 0.4678859 0.5040683 0.5040683 0.5521178 0.5521178 0.6073341 0.6073341 0.6073341 0.6073341 0.6616013 0.6616013 0.7589510 0.7589510 0.7589510 0.7589510 0.7692455 0.7692455 1.0438433 1.0438433 1.0453322 1.0453322 1.0453322 1.0453322 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418379 0.502540 1.00000000 :BAN00021: 21 0.467886 0.525632 1.00000000 :BAN00022: 22 0.467886 0.525632 1.00000000 :BAN00023: 23 0.496475 0.571975 1.00000000 :BAN00024: 24 0.496475 0.571975 1.00000000 :BAN00025: 25 0.527656 0.584599 1.00000000 :BAN00026: 26 0.527656 0.584599 1.00000000 :BAN00027: 27 0.581020 0.608011 1.00000000 :BAN00028: 28 0.581020 0.608011 1.00000000 :BAN00029: 29 0.592338 0.625533 0.50000000 :BAN00030: 30 0.592338 0.625533 0.50000000 :BAN00031: 31 0.620472 0.675901 0.00000000 :BAN00032: 32 0.620472 0.675901 0.00000000 :BAN00033: 33 0.647841 0.758951 0.00000000 :BAN00034: 34 0.647841 0.758951 0.00000000 :BAN00035: 35 0.673731 0.758951 0.00000000 Energy to separate low and high energystates: 0.22866 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11240 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023453 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0575 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9565 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4485 0.2955 0.4524 0.5200 0.4403 5.0387 0.5992 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.404040 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4845 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6737 0.0228 -0.7742 0.0076 -0.8467 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4815 4.3870 0.4476 0.0321 0.4920 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.000180 :SUM : SUM OF EIGENVALUES = -8.044047891 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571220373 Ry :2S 001: 2S -1740.374551027 Ry :2PP001: 2P* -1679.354205245 Ry :2P 001: 2P -1348.855521278 Ry :3S 001: 3S -443.322718982 Ry :3PP001: 3P* -415.690453925 Ry :3P 001: 3P -338.890088382 Ry :3DD001: 3D* -295.894347959 Ry :3D 001: 3D -280.611474254 Ry :4S 001: 4S -114.543453768 Ry :4PP001: 4P* -102.001710534 Ry :4P 001: 4P -81.643777761 Ry :4DD001: 4D* -61.909092688 Ry :4D 001: 4D -58.208851515 Ry :5S 001: 5S -25.255211309 Ry :5PP001: 5P* -20.267048381 Ry :5P 001: 5P -15.235660018 Ry :4FF001: 4F* -32.227775835 Ry :4F 001: 4F -31.236594300 Ry :5DD001: 5D* -7.958746715 Ry :5D 001: 5D -7.205200456 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237084422 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.050146 0.000000 35168048.536784 35186894.586930 :RTO002: 2 15.011217 0.000000 302.110033 317.121250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1686073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211013 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4040404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99779 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1714766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0210286 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4037474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000925 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002355 :DIS : CHARGE DISTANCE ( 0.0002355 for atom 2 spin 1) 0.0001879 :BIG check (qbig,qrms,qtot) 0.785D-04 0.141D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63676 DISTAN 0.0002984 :CHARG: CLM CHARGE TOTAL 12.69658 DISTAN 0.0000528 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.130D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.5391 Expected 0.1977 Next 0.2232 All 0.5370 :INFO : Bounds 0.372D+00 0.200D+00 0.448D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.296 RED 0.539 PRED 0.198 NEXT 0.223 :INFO : DMIXM and Projections 0.200D+00 0.223D+00 :DIRP : |BROYD|= 0.279D-02 |PRATT|= 0.417D-03 ANGLE= 4.7 DEGREES :DIRB : |BROYD|= 0.335D-02 |PRATT|= 0.643D-03 ANGLE= 34.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1708022 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0212682 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4039648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.525312 ------- AmO2.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20878E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79379E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3140648E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3140648E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5045343E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5045343E-02 :DEN : DENSITY INTEGRALS = -22558.806320 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89471 -2.89471 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64467 -2.89471 -0.74996 v5,v5c,v5x -3.64467 -2.89471 -0.74996 :VZERY:v0,v0c,v0x -0.85123 0.00000 -0.85123 v5,v5c,v5x -0.85123 0.00000 -0.85123 :VZERX:v0,v0c,v0x -0.85123 0.00000 -0.85123 v5,v5c,v5x -0.85123 0.00000 -0.85123 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9132309 -0.7586783 -0.7586783 -0.7586783 -0.6147391 :EIG00006: -0.4845957 0.3295589 0.3295589 0.3295589 0.4874852 :EIG00011: 0.4874852 0.4874852 0.5968904 0.5968904 0.5968904 :EIG00016: 0.6310698 0.7564641 0.7564641 0.7564641 1.0437168 :EIG00021: 1.0474283 1.0474283 1.5829470 1.5829470 1.5829470 :EIG00026: 1.7802209 1.7802209 1.7802209 2.1754298 2.5508935 :EIG00031: 2.5508935 2.6395266 2.6395266 2.6395266 3.0197443 :EIG00036: 3.0197443 3.0197443 3.1630168 3.1630168 3.1630168 :EIG00041: 3.3351574 3.6323145 3.6323145 3.7720632 3.7720632 :EIG00046: 3.7720632 3.8398575 3.8398575 3.8554827 3.8554827 :EIG00051: 3.8554827 3.8569732 4.1530445 4.1530445 4.1530445 :EIG00056: 4.1863882 4.2534573 4.2534573 4.2534573 4.3645029 :EIG00061: 4.3645029 4.3645029 4.4467650 4.4467650 4.4467650 :EIG00066: 4.7847000 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132309 -2.9132309 -1.2304710 -1.2304710 -0.6147391 -0.6147391 -0.5521614 -0.5521614 -0.5521614 -0.5521614 -0.4846103 -0.4846103 0.3271757 0.3271757 0.3271757 0.3271757 0.3333464 0.3333464 0.4678157 0.4678157 0.4678157 0.4678157 0.5039970 0.5039970 0.5520567 0.5520567 0.6072699 0.6072699 0.6072699 0.6072699 0.6615415 0.6615415 0.7588947 0.7588947 0.7588947 0.7588947 0.7691891 0.7691891 1.0437168 1.0437168 1.0452120 1.0452120 1.0452120 1.0452120 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418306 0.502470 1.00000000 :BAN00021: 21 0.467816 0.525566 1.00000000 :BAN00022: 22 0.467816 0.525566 1.00000000 :BAN00023: 23 0.496403 0.571908 1.00000000 :BAN00024: 24 0.496403 0.571908 1.00000000 :BAN00025: 25 0.527590 0.584533 1.00000000 :BAN00026: 26 0.527590 0.584533 1.00000000 :BAN00027: 27 0.580956 0.607946 1.00000000 :BAN00028: 28 0.580956 0.607946 1.00000000 :BAN00029: 29 0.592272 0.625465 0.50000000 :BAN00030: 30 0.592272 0.625465 0.50000000 :BAN00031: 31 0.620403 0.675839 0.00000000 :BAN00032: 32 0.620403 0.675839 0.00000000 :BAN00033: 33 0.647778 0.758895 0.00000000 :BAN00034: 34 0.647778 0.758895 0.00000000 :BAN00035: 35 0.673667 0.758895 0.00000000 Energy to separate low and high energystates: 0.22856 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11233 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023489 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0575 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9565 -2.8903 5.0673 -0.8053 0.0387 -0.5054 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4481 0.2954 0.4525 0.5200 0.4401 5.0387 0.5991 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.403729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4842 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8469 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0280 0.4817 4.3867 0.4475 0.0321 0.4918 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.999847 :SUM : SUM OF EIGENVALUES = -8.048965127 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571220263 Ry :2S 001: 2S -1740.374559926 Ry :2PP001: 2P* -1679.354212028 Ry :2P 001: 2P -1348.855530212 Ry :3S 001: 3S -443.322738472 Ry :3PP001: 3P* -415.690472675 Ry :3P 001: 3P -338.890108261 Ry :3DD001: 3D* -295.894366663 Ry :3D 001: 3D -280.611493412 Ry :4S 001: 4S -114.543475494 Ry :4PP001: 4P* -102.001732194 Ry :4P 001: 4P -81.643799742 Ry :4DD001: 4D* -61.909114734 Ry :4D 001: 4D -58.208873712 Ry :5S 001: 5S -25.255242282 Ry :5PP001: 5P* -20.267080428 Ry :5P 001: 5P -15.235695950 Ry :4FF001: 4F* -32.227798861 Ry :4F 001: 4F -31.236617389 Ry :5DD001: 5D* -7.958786891 Ry :5D 001: 5D -7.205242146 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237073916 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.004750 0.000000 35168048.429673 35186894.434423 :RTO002: 2 15.010825 0.000000 302.110004 317.120829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1688610 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211373 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4037288 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99746 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1708022 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0212682 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4039648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001236 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001875 :DIS : CHARGE DISTANCE ( 0.0001875 for atom 2 spin 1) 0.0001662 :BIG check (qbig,qrms,qtot) 0.625D-04 0.119D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63127 DISTAN 0.0002394 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000455 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.129D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.8324 Expected 0.2232 Next 0.1109 All 0.8373 :INFO : Bounds 0.239D+00 0.200D+00 0.901D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.289 RED 0.832 PRED 0.223 NEXT 0.111 :INFO : DMIXM and Projections 0.200D+00 0.111D+00 :DIRP : |BROYD|= 0.817D-03 |PRATT|= 0.333D-03 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.537D-03 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1710457 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.528046 ------- AmO2.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20884E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79385E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139839E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139839E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044684E-02 :DEN : DENSITY INTEGRALS = -22558.805568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89483 -2.89483 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64479 -2.89483 -0.74996 v5,v5c,v5x -3.64479 -2.89483 -0.74996 :VZERY:v0,v0c,v0x -0.85125 0.00000 -0.85125 v5,v5c,v5x -0.85125 0.00000 -0.85125 :VZERX:v0,v0c,v0x -0.85125 0.00000 -0.85125 v5,v5c,v5x -0.85125 0.00000 -0.85125 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9132192 -0.7586541 -0.7586541 -0.7586541 -0.6147030 :EIG00006: -0.4845618 0.3295976 0.3295976 0.3295976 0.4875048 :EIG00011: 0.4875048 0.4875048 0.5968935 0.5968935 0.5968935 :EIG00016: 0.6310709 0.7564832 0.7564832 0.7564832 1.0437682 :EIG00021: 1.0474704 1.0474704 1.5829791 1.5829791 1.5829791 :EIG00026: 1.7802714 1.7802714 1.7802714 2.1754828 2.5509375 :EIG00031: 2.5509375 2.6395748 2.6395748 2.6395748 3.0197849 :EIG00036: 3.0197849 3.0197849 3.1630621 3.1630621 3.1630621 :EIG00041: 3.3351976 3.6323653 3.6323653 3.7721079 3.7721079 :EIG00046: 3.7721079 3.8399066 3.8399066 3.8555288 3.8555288 :EIG00051: 3.8555288 3.8570184 4.1530984 4.1530984 4.1530984 :EIG00056: 4.1864411 4.2535093 4.2535093 4.2535093 4.3645523 :EIG00061: 4.3645523 4.3645523 4.4468212 4.4468212 4.4468212 :EIG00066: 4.7847489 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132192 -2.9132192 -1.2304515 -1.2304515 -0.6147030 -0.6147030 -0.5521350 -0.5521350 -0.5521350 -0.5521350 -0.4845764 -0.4845764 0.3272144 0.3272144 0.3272144 0.3272144 0.3333851 0.3333851 0.4678314 0.4678314 0.4678314 0.4678314 0.5040198 0.5040198 0.5520587 0.5520587 0.6072765 0.6072765 0.6072765 0.6072765 0.6615436 0.6615436 0.7589139 0.7589139 0.7589139 0.7589139 0.7692056 0.7692056 1.0437682 1.0437682 1.0452540 1.0452540 1.0452540 1.0452540 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418336 0.502494 1.00000000 :BAN00021: 21 0.467831 0.525570 1.00000000 :BAN00022: 22 0.467831 0.525570 1.00000000 :BAN00023: 23 0.496427 0.571943 1.00000000 :BAN00024: 24 0.496427 0.571943 1.00000000 :BAN00025: 25 0.527595 0.584557 1.00000000 :BAN00026: 26 0.527595 0.584557 1.00000000 :BAN00027: 27 0.580964 0.607960 1.00000000 :BAN00028: 28 0.580964 0.607960 1.00000000 :BAN00029: 29 0.592280 0.625471 0.50000000 :BAN00030: 30 0.592280 0.625471 0.50000000 :BAN00031: 31 0.620409 0.675848 0.00000000 :BAN00032: 32 0.620409 0.675848 0.00000000 :BAN00033: 33 0.647786 0.758914 0.00000000 :BAN00034: 34 0.647786 0.758914 0.00000000 :BAN00035: 35 0.673678 0.758914 0.00000000 Energy to separate low and high energystates: 0.22860 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11234 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0575 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4480 0.2954 0.4525 0.5200 0.4400 5.0387 0.5991 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.403825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4843 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4815 4.3868 0.4476 0.0321 0.4918 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.999989 :SUM : SUM OF EIGENVALUES = -8.047214826 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571230569 Ry :2S 001: 2S -1740.374578678 Ry :2PP001: 2P* -1679.354228788 Ry :2P 001: 2P -1348.855548980 Ry :3S 001: 3S -443.322765547 Ry :3PP001: 3P* -415.690499317 Ry :3P 001: 3P -338.890135239 Ry :3DD001: 3D* -295.894393318 Ry :3D 001: 3D -280.611520322 Ry :4S 001: 4S -114.543497260 Ry :4PP001: 4P* -102.001753992 Ry :4P 001: 4P -81.643820439 Ry :4DD001: 4D* -61.909135713 Ry :4D 001: 4D -58.208894437 Ry :5S 001: 5S -25.255260279 Ry :5PP001: 5P* -20.267097962 Ry :5P 001: 5P -15.235711820 Ry :4FF001: 4F* -32.227821129 Ry :4F 001: 4F -31.236639504 Ry :5DD001: 5D* -7.958800199 Ry :5D 001: 5D -7.205254530 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237055077 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.093548 0.000000 35168048.421238 35186894.514786 :RTO002: 2 15.010903 0.000000 302.109998 317.120901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1688019 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038250 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99760 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1710457 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211564 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000632 :DIS : CHARGE DISTANCE ( 0.0000632 for atom 2 spin 1) 0.0000489 :BIG check (qbig,qrms,qtot) 0.211D-04 0.374D-04 0.489D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63296 DISTAN 0.0000638 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000148 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.130D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.2977 Expected 0.1109 Next 0.2904 All 0.3044 :INFO : Bounds 0.400D+00 0.200D+00 0.344D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.298 RED 0.298 PRED 0.111 NEXT 0.290 :INFO : DMIXM and Projections 0.200D+00 0.290D+00 :DIRP : |BROYD|= 0.400D-04 |PRATT|= 0.893D-04 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.920D-04 |PRATT|= 0.164D-03 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1710590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211572 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.527069 ------- AmO2.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20884E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79385E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044603E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044603E-02 :DEN : DENSITY INTEGRALS = -22558.806052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89483 -2.89483 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64480 -2.89483 -0.74996 v5,v5c,v5x -3.64480 -2.89483 -0.74996 :VZERY:v0,v0c,v0x -0.85125 0.00000 -0.85125 v5,v5c,v5x -0.85125 0.00000 -0.85125 :VZERX:v0,v0c,v0x -0.85125 0.00000 -0.85125 v5,v5c,v5x -0.85125 0.00000 -0.85125 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9132144 -0.7586495 -0.7586495 -0.7586495 -0.6147029 :EIG00006: -0.4845622 0.3295986 0.3295986 0.3295986 0.4875077 :EIG00011: 0.4875077 0.4875077 0.5968983 0.5968983 0.5968983 :EIG00016: 0.6310752 0.7564848 0.7564848 0.7564848 1.0437709 :EIG00021: 1.0474742 1.0474742 1.5829812 1.5829812 1.5829812 :EIG00026: 1.7802745 1.7802745 1.7802745 2.1754863 2.5509407 :EIG00031: 2.5509407 2.6395772 2.6395772 2.6395772 3.0197876 :EIG00036: 3.0197876 3.0197876 3.1630656 3.1630656 3.1630656 :EIG00041: 3.3351995 3.6323694 3.6323694 3.7721105 3.7721105 :EIG00046: 3.7721105 3.8399085 3.8399085 3.8555321 3.8555321 :EIG00051: 3.8555321 3.8570216 4.1531014 4.1531014 4.1531014 :EIG00056: 4.1864449 4.2535123 4.2535123 4.2535123 4.3645558 :EIG00061: 4.3645558 4.3645558 4.4468257 4.4468257 4.4468257 :EIG00066: 4.7847522 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132144 -2.9132144 -1.2304468 -1.2304468 -0.6147029 -0.6147029 -0.5521305 -0.5521305 -0.5521305 -0.5521305 -0.4845768 -0.4845768 0.3272154 0.3272154 0.3272154 0.3272154 0.3333860 0.3333860 0.4678349 0.4678349 0.4678349 0.4678349 0.5040223 0.5040223 0.5520633 0.5520633 0.6072808 0.6072808 0.6072808 0.6072808 0.6615481 0.6615481 0.7589156 0.7589156 0.7589156 0.7589156 0.7692077 0.7692077 1.0437709 1.0437709 1.0452578 1.0452578 1.0452578 1.0452578 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418338 0.502496 1.00000000 :BAN00021: 21 0.467835 0.525575 1.00000000 :BAN00022: 22 0.467835 0.525575 1.00000000 :BAN00023: 23 0.496429 0.571943 1.00000000 :BAN00024: 24 0.496429 0.571943 1.00000000 :BAN00025: 25 0.527600 0.584559 1.00000000 :BAN00026: 26 0.527600 0.584559 1.00000000 :BAN00027: 27 0.580968 0.607964 1.00000000 :BAN00028: 28 0.580968 0.607964 1.00000000 :BAN00029: 29 0.592284 0.625476 0.50000000 :BAN00030: 30 0.592284 0.625476 0.50000000 :BAN00031: 31 0.620414 0.675851 0.00000000 :BAN00032: 32 0.620414 0.675851 0.00000000 :BAN00033: 33 0.647790 0.758916 0.00000000 :BAN00034: 34 0.647790 0.758916 0.00000000 :BAN00035: 35 0.673682 0.758916 0.00000000 Energy to separate low and high energystates: 0.22861 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11235 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0575 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4480 0.2954 0.4526 0.5200 0.4400 5.0388 0.5991 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.403776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4843 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4816 4.3868 0.4476 0.0321 0.4918 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.999909 :SUM : SUM OF EIGENVALUES = -8.047234476 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571222246 Ry :2S 001: 2S -1740.374571289 Ry :2PP001: 2P* -1679.354221179 Ry :2P 001: 2P -1348.855541596 Ry :3S 001: 3S -443.322759487 Ry :3PP001: 3P* -415.690493145 Ry :3P 001: 3P -338.890129275 Ry :3DD001: 3D* -295.894387129 Ry :3D 001: 3D -280.611514202 Ry :4S 001: 4S -114.543492167 Ry :4PP001: 4P* -102.001748879 Ry :4P 001: 4P -81.643815430 Ry :4DD001: 4D* -61.909130679 Ry :4D 001: 4D -58.208889434 Ry :5S 001: 5S -25.255255565 Ry :5PP001: 5P* -20.267093236 Ry :5P 001: 5P -15.235707065 Ry :4FF001: 4F* -32.227816135 Ry :4F 001: 4F -31.236634524 Ry :5DD001: 5D* -7.958795407 Ry :5D 001: 5D -7.205249727 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237058894 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.083421 0.000000 35168048.412802 35186894.496223 :RTO002: 2 15.010923 0.000000 302.110000 317.120923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1687862 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4037757 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99752 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1710590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211572 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000301 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000950 :DIS : CHARGE DISTANCE ( 0.0000950 for atom 2 spin 1) 0.0000734 :BIG check (qbig,qrms,qtot) 0.317D-04 0.562D-04 0.734D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63304 DISTAN 0.0000838 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000211 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.130D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.3683 Expected 0.2904 Next 0.1724 All 1.3896 :INFO : Bounds 0.144D+00 0.200D+00 0.580D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 1.304 RED 1.368 PRED 0.290 NEXT 0.172 :INFO : DMIXM and Projections 0.144D+00 0.172D+00 :DIRP : |BROYD|= 0.317D-03 |PRATT|= 0.848D-04 ANGLE= 4.9 DEGREES :DIRB : |BROYD|= 0.394D-03 |PRATT|= 0.164D-03 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1711363 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211432 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.527156 ------- AmO2.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20886E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79387E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139720E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139720E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044614E-02 :DEN : DENSITY INTEGRALS = -22558.808027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89487 -2.89487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64484 -2.89487 -0.74997 v5,v5c,v5x -3.64484 -2.89487 -0.74997 :VZERY:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 :VZERX:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9131947 -0.7586302 -0.7586302 -0.7586302 -0.6146955 :EIG00006: -0.4845565 0.3296087 0.3296087 0.3296087 0.4875228 :EIG00011: 0.4875228 0.4875228 0.5969181 0.5969181 0.5969181 :EIG00016: 0.6310944 0.7564961 0.7564961 0.7564961 1.0437871 :EIG00021: 1.0474927 1.0474927 1.5829943 1.5829943 1.5829943 :EIG00026: 1.7802924 1.7802924 1.7802924 2.1755050 2.5509577 :EIG00031: 2.5509577 2.6395927 2.6395927 2.6395927 3.0198038 :EIG00036: 3.0198038 3.0198038 3.1630847 3.1630847 3.1630847 :EIG00041: 3.3352136 3.6323896 3.6323896 3.7721263 3.7721263 :EIG00046: 3.7721263 3.8399221 3.8399221 3.8555497 3.8555497 :EIG00051: 3.8555497 3.8570389 4.1531190 4.1531190 4.1531190 :EIG00056: 4.1864643 4.2535298 4.2535298 4.2535298 4.3645748 :EIG00061: 4.3645748 4.3645748 4.4468487 4.4468487 4.4468487 :EIG00066: 4.7847715 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9131947 -2.9131947 -1.2304272 -1.2304272 -0.6146955 -0.6146955 -0.5521114 -0.5521114 -0.5521113 -0.5521113 -0.4845711 -0.4845711 0.3272256 0.3272256 0.3272256 0.3272256 0.3333961 0.3333961 0.4678512 0.4678512 0.4678512 0.4678512 0.5040360 0.5040360 0.5520830 0.5520830 0.6072993 0.6072993 0.6072993 0.6072993 0.6615674 0.6615674 0.7589269 0.7589269 0.7589269 0.7589269 0.7692202 0.7692202 1.0437871 1.0437871 1.0452763 1.0452763 1.0452763 1.0452763 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418349 0.502509 1.00000000 :BAN00021: 21 0.467851 0.525595 1.00000000 :BAN00022: 22 0.467851 0.525595 1.00000000 :BAN00023: 23 0.496443 0.571951 1.00000000 :BAN00024: 24 0.496443 0.571951 1.00000000 :BAN00025: 25 0.527619 0.584571 1.00000000 :BAN00026: 26 0.527619 0.584571 1.00000000 :BAN00027: 27 0.580986 0.607979 1.00000000 :BAN00028: 28 0.580986 0.607979 1.00000000 :BAN00029: 29 0.592303 0.625496 0.50000000 :BAN00030: 30 0.592303 0.625496 0.50000000 :BAN00031: 31 0.620434 0.675869 0.00000000 :BAN00032: 32 0.620434 0.675869 0.00000000 :BAN00033: 33 0.647808 0.758927 0.00000000 :BAN00034: 34 0.647808 0.758927 0.00000000 :BAN00035: 35 0.673698 0.758927 0.00000000 Energy to separate low and high energystates: 0.22862 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11237 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023393 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0574 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9565 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4484 0.2955 0.4525 0.5200 0.4404 5.0386 0.5991 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.404033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4845 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4818 4.3870 0.4476 0.0321 0.4919 0.0089 0.5154 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.000268 :SUM : SUM OF EIGENVALUES = -8.045872523 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571201390 Ry :2S 001: 2S -1740.374550469 Ry :2PP001: 2P* -1679.354200361 Ry :2P 001: 2P -1348.855520777 Ry :3S 001: 3S -443.322738697 Ry :3PP001: 3P* -415.690472339 Ry :3P 001: 3P -338.890108513 Ry :3DD001: 3D* -295.894366326 Ry :3D 001: 3D -280.611493407 Ry :4S 001: 4S -114.543471782 Ry :4PP001: 4P* -102.001728488 Ry :4P 001: 4P -81.643795081 Ry :4DD001: 4D* -61.909110314 Ry :4D 001: 4D -58.208869082 Ry :5S 001: 5S -25.255235203 Ry :5PP001: 5P* -20.267072880 Ry :5P 001: 5P -15.235686735 Ry :4FF001: 4F* -32.227795737 Ry :4F 001: 4F -31.236614134 Ry :5DD001: 5D* -7.958775140 Ry :5D 001: 5D -7.205229483 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237062123 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.066933 0.000000 35168048.411290 35186894.478223 :RTO002: 2 15.010992 0.000000 302.110001 317.120993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1687698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0210413 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4040331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99788 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1711363 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211432 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001344 :DIS : CHARGE DISTANCE ( 0.0001344 for atom 2 spin 1) 0.0001161 :BIG check (qbig,qrms,qtot) 0.448D-04 0.841D-04 0.116D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63366 DISTAN 0.0000907 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000307 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.129D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.2838 Expected 0.1724 Next 0.1083 All 1.3685 :INFO : Bounds 0.105D+00 0.200D+00 0.923D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 1.293 RED 1.284 PRED 0.172 NEXT 0.108 :INFO : DMIXM and Projections 0.105D+00 0.108D+00 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.665D-04 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.164D-03 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1710959 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038810 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.526182 ------- AmO2.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20885E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79386E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139609E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139609E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044577E-02 :DEN : DENSITY INTEGRALS = -22558.806726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89486 -2.89486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64482 -2.89486 -0.74996 v5,v5c,v5x -3.64482 -2.89486 -0.74996 :VZERY:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 :VZERX:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9132079 -0.7586424 -0.7586424 -0.7586424 -0.6146972 :EIG00006: -0.4845570 0.3296050 0.3296050 0.3296050 0.4875139 :EIG00011: 0.4875139 0.4875139 0.5969045 0.5969045 0.5969045 :EIG00016: 0.6310814 0.7564903 0.7564903 0.7564903 1.0437796 :EIG00021: 1.0474825 1.0474825 1.5829878 1.5829878 1.5829878 :EIG00026: 1.7802835 1.7802835 1.7802835 2.1754958 2.5509489 :EIG00031: 2.5509489 2.6395854 2.6395854 2.6395854 3.0197955 :EIG00036: 3.0197955 3.0197955 3.1630745 3.1630745 3.1630745 :EIG00041: 3.3352069 3.6323789 3.6323789 3.7721186 3.7721186 :EIG00046: 3.7721186 3.8399163 3.8399163 3.8555404 3.8555404 :EIG00051: 3.8555404 3.8570301 4.1531106 4.1531106 4.1531106 :EIG00056: 4.1864544 4.2535212 4.2535212 4.2535212 4.3645650 :EIG00061: 4.3645650 4.3645650 4.4468366 4.4468366 4.4468366 :EIG00066: 4.7847614 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132079 -2.9132079 -1.2304398 -1.2304398 -0.6146972 -0.6146972 -0.5521232 -0.5521232 -0.5521232 -0.5521232 -0.4845716 -0.4845716 0.3272218 0.3272218 0.3272218 0.3272218 0.3333924 0.3333924 0.4678411 0.4678411 0.4678411 0.4678411 0.5040284 0.5040284 0.5520695 0.5520695 0.6072870 0.6072870 0.6072870 0.6072870 0.6615543 0.6615543 0.7589210 0.7589210 0.7589210 0.7589210 0.7692132 0.7692132 1.0437796 1.0437796 1.0452660 1.0452660 1.0452660 1.0452660 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418344 0.502502 1.00000000 :BAN00021: 21 0.467841 0.525581 1.00000000 :BAN00022: 22 0.467841 0.525581 1.00000000 :BAN00023: 23 0.496435 0.571949 1.00000000 :BAN00024: 24 0.496435 0.571949 1.00000000 :BAN00025: 25 0.527606 0.584565 1.00000000 :BAN00026: 26 0.527606 0.584565 1.00000000 :BAN00027: 27 0.580975 0.607970 1.00000000 :BAN00028: 28 0.580975 0.607970 1.00000000 :BAN00029: 29 0.592291 0.625482 0.50000000 :BAN00030: 30 0.592291 0.625482 0.50000000 :BAN00031: 31 0.620421 0.675857 0.00000000 :BAN00032: 32 0.620421 0.675857 0.00000000 :BAN00033: 33 0.647796 0.758921 0.00000000 :BAN00034: 34 0.647796 0.758921 0.00000000 :BAN00035: 35 0.673688 0.758921 0.00000000 Energy to separate low and high energystates: 0.22861 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11235 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0575 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4482 0.2955 0.4525 0.5200 0.4402 5.0387 0.5991 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.403907 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4844 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4814 4.3869 0.4476 0.0321 0.4918 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.000128 :SUM : SUM OF EIGENVALUES = -8.046544289 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571214245 Ry :2S 001: 2S -1740.374564037 Ry :2PP001: 2P* -1679.354213756 Ry :2P 001: 2P -1348.855534347 Ry :3S 001: 3S -443.322753112 Ry :3PP001: 3P* -415.690486700 Ry :3P 001: 3P -338.890122945 Ry :3DD001: 3D* -295.894380681 Ry :3D 001: 3D -280.611507795 Ry :4S 001: 4S -114.543486156 Ry :4PP001: 4P* -102.001742860 Ry :4P 001: 4P -81.643809444 Ry :4DD001: 4D* -61.909124690 Ry :4D 001: 4D -58.208883457 Ry :5S 001: 5S -25.255249889 Ry :5PP001: 5P* -20.267087563 Ry :5P 001: 5P -15.235701407 Ry :4FF001: 4F* -32.227810203 Ry :4F 001: 4F -31.236628599 Ry :5DD001: 5D* -7.958789714 Ry :5D 001: 5D -7.205244021 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237056622 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.079499 0.000000 35168048.407073 35186894.486572 :RTO002: 2 15.010940 0.000000 302.110000 317.120940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1687844 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4039070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99774 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1710959 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038810 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000123 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000203 :DIS : CHARGE DISTANCE ( 0.0000203 for atom 2 spin 1) 0.0000176 :BIG check (qbig,qrms,qtot) 0.678D-05 0.128D-04 0.176D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63336 DISTAN 0.0000169 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000043 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.131D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.1645 Expected 0.1083 Next 0.4341 All 0.1480 :INFO : Bounds 0.210D+00 0.200D+00 0.230D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.306 RED 0.165 PRED 0.108 NEXT 0.434 :INFO : DMIXM and Projections 0.200D+00 0.434D+00 :DIRP : |BROYD|= 0.527D-04 |PRATT|= 0.239D-04 ANGLE= 6.7 DEGREES :DIRB : |BROYD|= 0.920D-04 |PRATT|= 0.462D-04 ANGLE= 46.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1710804 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.526648 ------- AmO2.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20885E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79386E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139454E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044499E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044499E-02 :DEN : DENSITY INTEGRALS = -22558.806869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89485 -2.89485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64481 -2.89485 -0.74996 v5,v5c,v5x -3.64481 -2.89485 -0.74996 :VZERY:v0,v0c,v0x -0.85125 0.00000 -0.85125 v5,v5c,v5x -0.85125 0.00000 -0.85125 :VZERX:v0,v0c,v0x -0.85125 0.00000 -0.85125 v5,v5c,v5x -0.85125 0.00000 -0.85125 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9132070 -0.7586423 -0.7586423 -0.7586423 -0.6146994 :EIG00006: -0.4845592 0.3296028 0.3296028 0.3296028 0.4875136 :EIG00011: 0.4875136 0.4875136 0.5969059 0.5969059 0.5969059 :EIG00016: 0.6310828 0.7564896 0.7564896 0.7564896 1.0437773 :EIG00021: 1.0474810 1.0474810 1.5829865 1.5829865 1.5829865 :EIG00026: 1.7802812 1.7802812 1.7802812 2.1754939 2.5509472 :EIG00031: 2.5509472 2.6395830 2.6395830 2.6395830 3.0197938 :EIG00036: 3.0197938 3.0197938 3.1630726 3.1630726 3.1630726 :EIG00041: 3.3352048 3.6323771 3.6323771 3.7721165 3.7721165 :EIG00046: 3.7721165 3.8399138 3.8399138 3.8555384 3.8555384 :EIG00051: 3.8555384 3.8570282 4.1531082 4.1531082 4.1531082 :EIG00056: 4.1864524 4.2535188 4.2535188 4.2535188 4.3645629 :EIG00061: 4.3645629 4.3645629 4.4468347 4.4468347 4.4468347 :EIG00066: 4.7847591 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132070 -2.9132070 -1.2304394 -1.2304394 -0.6146994 -0.6146994 -0.5521234 -0.5521234 -0.5521233 -0.5521233 -0.4845738 -0.4845738 0.3272197 0.3272197 0.3272197 0.3272197 0.3333903 0.3333903 0.4678412 0.4678412 0.4678412 0.4678412 0.5040277 0.5040277 0.5520709 0.5520709 0.6072879 0.6072879 0.6072879 0.6072879 0.6615556 0.6615556 0.7589203 0.7589203 0.7589203 0.7589203 0.7692128 0.7692128 1.0437773 1.0437773 1.0452646 1.0452646 1.0452646 1.0452646 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418342 0.502501 1.00000000 :BAN00021: 21 0.467841 0.525583 1.00000000 :BAN00022: 22 0.467841 0.525583 1.00000000 :BAN00023: 23 0.496435 0.571947 1.00000000 :BAN00024: 24 0.496435 0.571947 1.00000000 :BAN00025: 25 0.527607 0.584564 1.00000000 :BAN00026: 26 0.527607 0.584564 1.00000000 :BAN00027: 27 0.580975 0.607970 1.00000000 :BAN00028: 28 0.580975 0.607970 1.00000000 :BAN00029: 29 0.592291 0.625484 0.50000000 :BAN00030: 30 0.592291 0.625484 0.50000000 :BAN00031: 31 0.620422 0.675858 0.00000000 :BAN00032: 32 0.620422 0.675858 0.00000000 :BAN00033: 33 0.647797 0.758920 0.00000000 :BAN00034: 34 0.647797 0.758920 0.00000000 :BAN00035: 35 0.673688 0.758920 0.00000000 Energy to separate low and high energystates: 0.22861 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11235 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0574 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9565 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4482 0.2955 0.4525 0.5200 0.4401 5.0387 0.5991 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.403903 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4844 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4814 4.3869 0.4476 0.0321 0.4918 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.000071 :SUM : SUM OF EIGENVALUES = -8.046638589 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571211443 Ry :2S 001: 2S -1740.374561478 Ry :2PP001: 2P* -1679.354211143 Ry :2P 001: 2P -1348.855531787 Ry :3S 001: 3S -443.322750798 Ry :3PP001: 3P* -415.690484364 Ry :3P 001: 3P -338.890120644 Ry :3DD001: 3D* -295.894378346 Ry :3D 001: 3D -280.611505472 Ry :4S 001: 4S -114.543483873 Ry :4PP001: 4P* -102.001740574 Ry :4P 001: 4P -81.643807129 Ry :4DD001: 4D* -61.909122380 Ry :4D 001: 4D -58.208881141 Ry :5S 001: 5S -25.255247498 Ry :5PP001: 5P* -20.267085183 Ry :5P 001: 5P -15.235699078 Ry :4FF001: 4F* -32.227807920 Ry :4F 001: 4F -31.236626313 Ry :5DD001: 5D* -7.958787495 Ry :5D 001: 5D -7.205241842 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237059730 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.077102 0.000000 35168048.405720 35186894.482822 :RTO002: 2 15.010953 0.000000 302.110002 317.120955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1687889 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0210852 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4039032 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99768 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1710804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0000491 for atom 1 spin 1) 0.0000254 :BIG check (qbig,qrms,qtot) 0.164D-04 0.215D-04 0.254D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63328 DISTAN 0.0000117 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000088 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.139D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.5354 Expected 0.4341 Next 0.1547 All 1.7710 :INFO : Bounds 0.113D+00 0.200D+00 0.646D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 1.394 RED 1.535 PRED 0.434 NEXT 0.155 :INFO : DMIXM and Projections 0.113D+00 0.155D+00 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.992D-05 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.470D-04 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1711259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038739 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.526715 ------- AmO2.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20886E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79387E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139381E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139381E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044462E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044462E-02 :DEN : DENSITY INTEGRALS = -22558.806729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89488 -2.89488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64484 -2.89488 -0.74996 v5,v5c,v5x -3.64484 -2.89488 -0.74996 :VZERY:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 :VZERX:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9132053 -0.7586384 -0.7586384 -0.7586384 -0.6146931 :EIG00006: -0.4845534 0.3296096 0.3296096 0.3296096 0.4875169 :EIG00011: 0.4875169 0.4875169 0.5969062 0.5969062 0.5969062 :EIG00016: 0.6310829 0.7564928 0.7564928 0.7564928 1.0437865 :EIG00021: 1.0474884 1.0474884 1.5829919 1.5829919 1.5829919 :EIG00026: 1.7802903 1.7802903 1.7802903 2.1755033 2.5509550 :EIG00031: 2.5509550 2.6395917 2.6395917 2.6395917 3.0198010 :EIG00036: 3.0198010 3.0198010 3.1630808 3.1630808 3.1630808 :EIG00041: 3.3352119 3.6323862 3.6323862 3.7721245 3.7721245 :EIG00046: 3.7721245 3.8399225 3.8399225 3.8555467 3.8555467 :EIG00051: 3.8555467 3.8570364 4.1531179 4.1531179 4.1531179 :EIG00056: 4.1864619 4.2535281 4.2535281 4.2535281 4.3645718 :EIG00061: 4.3645718 4.3645718 4.4468446 4.4468446 4.4468446 :EIG00066: 4.7847679 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132053 -2.9132053 -1.2304364 -1.2304364 -0.6146931 -0.6146931 -0.5521191 -0.5521191 -0.5521190 -0.5521190 -0.4845680 -0.4845680 0.3272265 0.3272265 0.3272265 0.3272265 0.3333971 0.3333971 0.4678438 0.4678438 0.4678438 0.4678438 0.5040316 0.5040316 0.5520711 0.5520711 0.6072889 0.6072889 0.6072889 0.6072889 0.6615558 0.6615558 0.7589235 0.7589235 0.7589235 0.7589235 0.7692156 0.7692156 1.0437865 1.0437865 1.0452720 1.0452720 1.0452720 1.0452720 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418348 0.502505 1.00000000 :BAN00021: 21 0.467844 0.525583 1.00000000 :BAN00022: 22 0.467844 0.525583 1.00000000 :BAN00023: 23 0.496439 0.571953 1.00000000 :BAN00024: 24 0.496439 0.571953 1.00000000 :BAN00025: 25 0.527608 0.584568 1.00000000 :BAN00026: 26 0.527608 0.584568 1.00000000 :BAN00027: 27 0.580977 0.607972 1.00000000 :BAN00028: 28 0.580977 0.607972 1.00000000 :BAN00029: 29 0.592293 0.625484 0.50000000 :BAN00030: 30 0.592293 0.625484 0.50000000 :BAN00031: 31 0.620423 0.675859 0.00000000 :BAN00032: 32 0.620423 0.675859 0.00000000 :BAN00033: 33 0.647798 0.758924 0.00000000 :BAN00034: 34 0.647798 0.758924 0.00000000 :BAN00035: 35 0.673690 0.758924 0.00000000 Energy to separate low and high energystates: 0.22862 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11236 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023492 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0575 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4483 0.2954 0.4525 0.5200 0.4401 5.0387 0.5992 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.403845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4844 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4814 4.3868 0.4476 0.0321 0.4919 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.999984 :SUM : SUM OF EIGENVALUES = -8.046489884 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571214313 Ry :2S 001: 2S -1740.374565028 Ry :2PP001: 2P* -1679.354214533 Ry :2P 001: 2P -1348.855535338 Ry :3S 001: 3S -443.322755040 Ry :3PP001: 3P* -415.690488567 Ry :3P 001: 3P -338.890124885 Ry :3DD001: 3D* -295.894382548 Ry :3D 001: 3D -280.611509696 Ry :4S 001: 4S -114.543487748 Ry :4PP001: 4P* -102.001744450 Ry :4P 001: 4P -81.643810915 Ry :4DD001: 4D* -61.909126186 Ry :4D 001: 4D -58.208884924 Ry :5S 001: 5S -25.255250789 Ry :5PP001: 5P* -20.267088382 Ry :5P 001: 5P -15.235701948 Ry :4FF001: 4F* -32.227811821 Ry :4F 001: 4F -31.236630200 Ry :5DD001: 5D* -7.958789919 Ry :5D 001: 5D -7.205244105 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237057413 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.092470 0.000000 35168048.407152 35186894.499623 :RTO002: 2 15.010972 0.000000 302.110003 317.120975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1687618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038454 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99759 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1711259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038739 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000230 :DIS : CHARGE DISTANCE ( 0.0000230 for atom 2 spin 1) 0.0000221 :BIG check (qbig,qrms,qtot) 0.767D-05 0.157D-04 0.221D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63364 DISTAN 0.0000165 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000064 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.147D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.1216 Expected 0.1547 Next 0.1383 All 0.7763 :INFO : Bounds 0.145D+00 0.200D+00 0.723D+00 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 1.467 RED 1.122 PRED 0.155 NEXT 0.138 :INFO : DMIXM and Projections 0.145D+00 0.138D+00 :DIRP : |BROYD|= 0.105D-04 |PRATT|= 0.190D-04 ANGLE= 82.6 DEGREES :DIRB : |BROYD|= 0.438D-04 |PRATT|= 0.471D-04 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1711229 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211250 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.526698 ------- AmO2.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20886E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79387E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139361E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044485E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044485E-02 :DEN : DENSITY INTEGRALS = -22558.806729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89488 -2.89488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64484 -2.89488 -0.74996 v5,v5c,v5x -3.64484 -2.89488 -0.74996 :VZERY:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 :VZERX:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9132058 -0.7586390 -0.7586390 -0.7586390 -0.6146932 :EIG00006: -0.4845534 0.3296094 0.3296094 0.3296094 0.4875166 :EIG00011: 0.4875166 0.4875166 0.5969060 0.5969060 0.5969060 :EIG00016: 0.6310827 0.7564927 0.7564927 0.7564927 1.0437861 :EIG00021: 1.0474879 1.0474879 1.5829916 1.5829916 1.5829916 :EIG00026: 1.7802899 1.7802899 1.7802899 2.1755029 2.5509545 :EIG00031: 2.5509545 2.6395913 2.6395913 2.6395913 3.0198006 :EIG00036: 3.0198006 3.0198006 3.1630803 3.1630803 3.1630803 :EIG00041: 3.3352116 3.6323856 3.6323856 3.7721241 3.7721241 :EIG00046: 3.7721241 3.8399222 3.8399222 3.8555461 3.8555461 :EIG00051: 3.8555461 3.8570359 4.1531175 4.1531175 4.1531175 :EIG00056: 4.1864613 4.2535276 4.2535276 4.2535276 4.3645714 :EIG00061: 4.3645714 4.3645714 4.4468441 4.4468441 4.4468441 :EIG00066: 4.7847674 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132058 -2.9132058 -1.2304369 -1.2304369 -0.6146932 -0.6146932 -0.5521196 -0.5521196 -0.5521196 -0.5521196 -0.4845680 -0.4845680 0.3272263 0.3272263 0.3272263 0.3272263 0.3333969 0.3333969 0.4678435 0.4678435 0.4678435 0.4678435 0.5040313 0.5040313 0.5520709 0.5520709 0.6072887 0.6072887 0.6072887 0.6072887 0.6615557 0.6615557 0.7589234 0.7589234 0.7589234 0.7589234 0.7692154 0.7692154 1.0437861 1.0437861 1.0452714 1.0452714 1.0452714 1.0452714 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418347 0.502505 1.00000000 :BAN00021: 21 0.467843 0.525583 1.00000000 :BAN00022: 22 0.467843 0.525583 1.00000000 :BAN00023: 23 0.496438 0.571953 1.00000000 :BAN00024: 24 0.496438 0.571953 1.00000000 :BAN00025: 25 0.527607 0.584568 1.00000000 :BAN00026: 26 0.527607 0.584568 1.00000000 :BAN00027: 27 0.580976 0.607972 1.00000000 :BAN00028: 28 0.580976 0.607972 1.00000000 :BAN00029: 29 0.592292 0.625484 0.50000000 :BAN00030: 30 0.592292 0.625484 0.50000000 :BAN00031: 31 0.620422 0.675859 0.00000000 :BAN00032: 32 0.620422 0.675859 0.00000000 :BAN00033: 33 0.647798 0.758923 0.00000000 :BAN00034: 34 0.647798 0.758923 0.00000000 :BAN00035: 35 0.673690 0.758923 0.00000000 Energy to separate low and high energystates: 0.22862 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11236 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023509 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0575 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4482 0.2954 0.4525 0.5200 0.4402 5.0387 0.5991 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.403788 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4843 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4814 4.3868 0.4476 0.0321 0.4918 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.999877 :SUM : SUM OF EIGENVALUES = -8.046659047 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571214669 Ry :2S 001: 2S -1740.374565118 Ry :2PP001: 2P* -1679.354214689 Ry :2P 001: 2P -1348.855535427 Ry :3S 001: 3S -443.322754817 Ry :3PP001: 3P* -415.690488361 Ry :3P 001: 3P -338.890124660 Ry :3DD001: 3D* -295.894382344 Ry :3D 001: 3D -280.611509481 Ry :4S 001: 4S -114.543487614 Ry :4PP001: 4P* -102.001744316 Ry :4P 001: 4P -81.643810798 Ry :4DD001: 4D* -61.909126065 Ry :4D 001: 4D -58.208884807 Ry :5S 001: 5S -25.255250697 Ry :5PP001: 5P* -20.267088299 Ry :5P 001: 5P -15.235701896 Ry :4FF001: 4F* -32.227811663 Ry :4F 001: 4F -31.236630046 Ry :5DD001: 5D* -7.958789921 Ry :5D 001: 5D -7.205244127 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237057370 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.082836 0.000000 35168048.408107 35186894.490943 :RTO002: 2 15.010962 0.000000 302.110004 317.120965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1687532 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4037876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99749 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1711229 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211250 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000301 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000696 :DIS : CHARGE DISTANCE ( 0.0000696 for atom 2 spin 1) 0.0000565 :BIG check (qbig,qrms,qtot) 0.232D-04 0.420D-04 0.565D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63364 DISTAN 0.0000549 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000154 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.153D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 2.9100 Expected 0.1383 Next 0.0443 All 2.5937 :INFO : Bounds 0.727D-01 0.200D+00 0.226D+01 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 1.531 RED 2.910 PRED 0.138 NEXT 0.044 :INFO : DMIXM and Projections 0.727D-01 0.443D-01 :DIRP : |BROYD|= 0.512D-04 |PRATT|= 0.330D-04 ANGLE= 4.0 DEGREES :DIRB : |BROYD|= 0.590D-04 |PRATT|= 0.616D-04 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1711337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211222 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.526860 ------- AmO2.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20886E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79387E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044485E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044485E-02 :DEN : DENSITY INTEGRALS = -22558.806861 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89488 -2.89488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64485 -2.89488 -0.74997 v5,v5c,v5x -3.64485 -2.89488 -0.74997 :VZERY:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 :VZERX:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9132040 -0.7586370 -0.7586370 -0.7586370 -0.6146921 :EIG00006: -0.4845525 0.3296108 0.3296108 0.3296108 0.4875181 :EIG00011: 0.4875181 0.4875181 0.5969076 0.5969076 0.5969076 :EIG00016: 0.6310842 0.7564938 0.7564938 0.7564938 1.0437883 :EIG00021: 1.0474901 1.0474901 1.5829931 1.5829931 1.5829931 :EIG00026: 1.7802922 1.7802922 1.7802922 2.1755052 2.5509566 :EIG00031: 2.5509566 2.6395933 2.6395933 2.6395933 3.0198025 :EIG00036: 3.0198025 3.0198025 3.1630827 3.1630827 3.1630827 :EIG00041: 3.3352134 3.6323881 3.6323881 3.7721261 3.7721261 :EIG00046: 3.7721261 3.8399241 3.8399241 3.8555484 3.8555484 :EIG00051: 3.8555484 3.8570381 4.1531198 4.1531198 4.1531198 :EIG00056: 4.1864638 4.2535299 4.2535299 4.2535299 4.3645738 :EIG00061: 4.3645738 4.3645738 4.4468469 4.4468469 4.4468469 :EIG00066: 4.7847698 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132040 -2.9132040 -1.2304351 -1.2304351 -0.6146921 -0.6146921 -0.5521177 -0.5521177 -0.5521176 -0.5521176 -0.4845671 -0.4845671 0.3272277 0.3272277 0.3272277 0.3272277 0.3333983 0.3333983 0.4678450 0.4678450 0.4678450 0.4678450 0.5040328 0.5040328 0.5520725 0.5520725 0.6072903 0.6072903 0.6072903 0.6072903 0.6615572 0.6615572 0.7589246 0.7589246 0.7589246 0.7589246 0.7692166 0.7692166 1.0437883 1.0437883 1.0452737 1.0452737 1.0452737 1.0452737 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418349 0.502506 1.00000000 :BAN00021: 21 0.467845 0.525585 1.00000000 :BAN00022: 22 0.467845 0.525585 1.00000000 :BAN00023: 23 0.496440 0.571954 1.00000000 :BAN00024: 24 0.496440 0.571954 1.00000000 :BAN00025: 25 0.527609 0.584569 1.00000000 :BAN00026: 26 0.527609 0.584569 1.00000000 :BAN00027: 27 0.580978 0.607973 1.00000000 :BAN00028: 28 0.580978 0.607973 1.00000000 :BAN00029: 29 0.592294 0.625486 0.50000000 :BAN00030: 30 0.592294 0.625486 0.50000000 :BAN00031: 31 0.620424 0.675861 0.00000000 :BAN00032: 32 0.620424 0.675861 0.00000000 :BAN00033: 33 0.647800 0.758925 0.00000000 :BAN00034: 34 0.647800 0.758925 0.00000000 :BAN00035: 35 0.673691 0.758925 0.00000000 Energy to separate low and high energystates: 0.22862 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11236 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0575 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4482 0.2955 0.4525 0.5200 0.4401 5.0388 0.5992 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.403889 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4844 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4814 4.3869 0.4476 0.0321 0.4918 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.000123 :SUM : SUM OF EIGENVALUES = -8.046281348 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571213646 Ry :2S 001: 2S -1740.374564067 Ry :2PP001: 2P* -1679.354213643 Ry :2P 001: 2P -1348.855534375 Ry :3S 001: 3S -443.322753727 Ry :3PP001: 3P* -415.690487274 Ry :3P 001: 3P -338.890123566 Ry :3DD001: 3D* -295.894381257 Ry :3D 001: 3D -280.611508393 Ry :4S 001: 4S -114.543486475 Ry :4PP001: 4P* -102.001743179 Ry :4P 001: 4P -81.643809650 Ry :4DD001: 4D* -61.909124918 Ry :4D 001: 4D -58.208883656 Ry :5S 001: 5S -25.255249437 Ry :5PP001: 5P* -20.267087026 Ry :5P 001: 5P -15.235700577 Ry :4FF001: 4F* -32.227810515 Ry :4F 001: 4F -31.236628896 Ry :5DD001: 5D* -7.958788550 Ry :5D 001: 5D -7.205242737 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237057706 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.090047 0.000000 35168048.409062 35186894.499109 :RTO002: 2 15.010968 0.000000 302.110004 317.120972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1687714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99773 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1711337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211222 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000129 :DIS : CHARGE DISTANCE ( 0.0000491 for atom 1 spin 1) 0.0000250 :BIG check (qbig,qrms,qtot) 0.164D-04 0.214D-04 0.250D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63373 DISTAN 0.0000398 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000093 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.156D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.6662 Expected 0.0443 Next 0.0466 All 0.6410 :INFO : Bounds 0.113D+00 0.200D+00 0.214D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 1.559 RED 0.666 PRED 0.044 NEXT 0.047 :INFO : DMIXM and Projections 0.113D+00 0.466D-01 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.379D-04 ANGLE= 2.2 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.619D-04 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1711064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211337 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038800 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.526525 ------- AmO2.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20885E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79387E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139335E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139335E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044477E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044477E-02 :DEN : DENSITY INTEGRALS = -22558.806943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89487 -2.89487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64483 -2.89487 -0.74996 v5,v5c,v5x -3.64483 -2.89487 -0.74996 :VZERY:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 :VZERX:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9132052 -0.7586395 -0.7586395 -0.7586395 -0.6146955 :EIG00006: -0.4845555 0.3296071 0.3296071 0.3296071 0.4875161 :EIG00011: 0.4875161 0.4875161 0.5969071 0.5969071 0.5969071 :EIG00016: 0.6310840 0.7564920 0.7564920 0.7564920 1.0437831 :EIG00021: 1.0474858 1.0474858 1.5829901 1.5829901 1.5829901 :EIG00026: 1.7802870 1.7802870 1.7802870 2.1755000 2.5509522 :EIG00031: 2.5509522 2.6395884 2.6395884 2.6395884 3.0197984 :EIG00036: 3.0197984 3.0197984 3.1630779 3.1630779 3.1630779 :EIG00041: 3.3352093 3.6323829 3.6323829 3.7721216 3.7721216 :EIG00046: 3.7721216 3.8399192 3.8399192 3.8555435 3.8555435 :EIG00051: 3.8555435 3.8570335 4.1531143 4.1531143 4.1531143 :EIG00056: 4.1864585 4.2535246 4.2535246 4.2535246 4.3645686 :EIG00061: 4.3645686 4.3645686 4.4468412 4.4468412 4.4468412 :EIG00066: 4.7847647 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132052 -2.9132052 -1.2304370 -1.2304370 -0.6146955 -0.6146955 -0.5521203 -0.5521203 -0.5521203 -0.5521203 -0.4845702 -0.4845702 0.3272239 0.3272239 0.3272239 0.3272239 0.3333945 0.3333945 0.4678434 0.4678434 0.4678434 0.4678434 0.5040305 0.5040305 0.5520721 0.5520721 0.6072895 0.6072895 0.6072895 0.6072895 0.6615568 0.6615568 0.7589228 0.7589228 0.7589228 0.7589228 0.7692151 0.7692151 1.0437831 1.0437831 1.0452694 1.0452694 1.0452694 1.0452694 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418346 0.502504 1.00000000 :BAN00021: 21 0.467843 0.525584 1.00000000 :BAN00022: 22 0.467843 0.525584 1.00000000 :BAN00023: 23 0.496438 0.571951 1.00000000 :BAN00024: 24 0.496438 0.571951 1.00000000 :BAN00025: 25 0.527608 0.584567 1.00000000 :BAN00026: 26 0.527608 0.584567 1.00000000 :BAN00027: 27 0.580977 0.607972 1.00000000 :BAN00028: 28 0.580977 0.607972 1.00000000 :BAN00029: 29 0.592293 0.625485 0.50000000 :BAN00030: 30 0.592293 0.625485 0.50000000 :BAN00031: 31 0.620423 0.675860 0.00000000 :BAN00032: 32 0.620423 0.675860 0.00000000 :BAN00033: 33 0.647799 0.758923 0.00000000 :BAN00034: 34 0.647799 0.758923 0.00000000 :BAN00035: 35 0.673690 0.758923 0.00000000 Energy to separate low and high energystates: 0.22861 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11236 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023468 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0575 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4483 0.2955 0.4524 0.5200 0.4402 5.0387 0.5991 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.403956 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4845 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4815 4.3870 0.4476 0.0321 0.4919 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.000212 :SUM : SUM OF EIGENVALUES = -8.046290167 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571210995 Ry :2S 001: 2S -1740.374561409 Ry :2PP001: 2P* -1679.354210989 Ry :2P 001: 2P -1348.855531718 Ry :3S 001: 3S -443.322751152 Ry :3PP001: 3P* -415.690484683 Ry :3P 001: 3P -338.890121020 Ry :3DD001: 3D* -295.894378662 Ry :3D 001: 3D -280.611505808 Ry :4S 001: 4S -114.543484353 Ry :4PP001: 4P* -102.001741051 Ry :4P 001: 4P -81.643807596 Ry :4DD001: 4D* -61.909122849 Ry :4D 001: 4D -58.208881608 Ry :5S 001: 5S -25.255247824 Ry :5PP001: 5P* -20.267085468 Ry :5P 001: 5P -15.235699223 Ry :4FF001: 4F* -32.227808419 Ry :4F 001: 4F -31.236626811 Ry :5DD001: 5D* -7.958787458 Ry :5D 001: 5D -7.205241740 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237058844 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.084946 0.000000 35168048.405004 35186894.489950 :RTO002: 2 15.010953 0.000000 302.110004 317.120957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1687924 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211165 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4039561 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99782 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1711064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211337 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038800 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000175 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000590 :DIS : CHARGE DISTANCE ( 0.0000590 for atom 2 spin 1) 0.0000452 :BIG check (qbig,qrms,qtot) 0.197D-04 0.348D-04 0.452D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63353 DISTAN 0.0000557 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000127 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.158D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.3817 Expected 0.0466 Next 0.0369 All 1.3769 :INFO : Bounds 0.824D-01 0.200D+00 0.271D+01 0.824D-01 :DIRM : MEMORY 8/8 RESCALE 1.578 RED 1.382 PRED 0.047 NEXT 0.037 :INFO : DMIXM and Projections 0.824D-01 0.369D-01 :DIRP : |BROYD|= 0.257D-04 |PRATT|= 0.391D-04 ANGLE= 168.9 DEGREES :DIRB : |BROYD|= 0.392D-04 |PRATT|= 0.622D-04 ANGLE= 116.9 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1711135 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.526458 ------- AmO2.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20885E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79387E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044455E-02 :DEN : DENSITY INTEGRALS = -22558.806903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89487 -2.89487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64484 -2.89487 -0.74996 v5,v5c,v5x -3.64484 -2.89487 -0.74996 :VZERY:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 :VZERX:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9132050 -0.7586389 -0.7586389 -0.7586389 -0.6146945 :EIG00006: -0.4845546 0.3296082 0.3296082 0.3296082 0.4875166 :EIG00011: 0.4875166 0.4875166 0.5969070 0.5969070 0.5969070 :EIG00016: 0.6310838 0.7564925 0.7564925 0.7564925 1.0437846 :EIG00021: 1.0474869 1.0474869 1.5829910 1.5829910 1.5829910 :EIG00026: 1.7802884 1.7802884 1.7802884 2.1755015 2.5509534 :EIG00031: 2.5509534 2.6395898 2.6395898 2.6395898 3.0197995 :EIG00036: 3.0197995 3.0197995 3.1630791 3.1630791 3.1630791 :EIG00041: 3.3352104 3.6323843 3.6323843 3.7721228 3.7721228 :EIG00046: 3.7721228 3.8399206 3.8399206 3.8555448 3.8555448 :EIG00051: 3.8555448 3.8570347 4.1531158 4.1531158 4.1531158 :EIG00056: 4.1864599 4.2535261 4.2535261 4.2535261 4.3645700 :EIG00061: 4.3645700 4.3645700 4.4468428 4.4468428 4.4468428 :EIG00066: 4.7847660 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132050 -2.9132050 -1.2304366 -1.2304366 -0.6146945 -0.6146945 -0.5521196 -0.5521196 -0.5521196 -0.5521196 -0.4845692 -0.4845692 0.3272250 0.3272250 0.3272250 0.3272250 0.3333956 0.3333956 0.4678437 0.4678437 0.4678437 0.4678437 0.5040311 0.5040311 0.5520720 0.5520720 0.6072895 0.6072895 0.6072895 0.6072895 0.6615567 0.6615567 0.7589232 0.7589232 0.7589232 0.7589232 0.7692154 0.7692154 1.0437846 1.0437846 1.0452705 1.0452705 1.0452705 1.0452705 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418347 0.502505 1.00000000 :BAN00021: 21 0.467844 0.525584 1.00000000 :BAN00022: 22 0.467844 0.525584 1.00000000 :BAN00023: 23 0.496438 0.571952 1.00000000 :BAN00024: 24 0.496438 0.571952 1.00000000 :BAN00025: 25 0.527608 0.584567 1.00000000 :BAN00026: 26 0.527608 0.584567 1.00000000 :BAN00027: 27 0.580977 0.607972 1.00000000 :BAN00028: 28 0.580977 0.607972 1.00000000 :BAN00029: 29 0.592293 0.625485 0.50000000 :BAN00030: 30 0.592293 0.625485 0.50000000 :BAN00031: 31 0.620423 0.675860 0.00000000 :BAN00032: 32 0.620423 0.675860 0.00000000 :BAN00033: 33 0.647799 0.758923 0.00000000 :BAN00034: 34 0.647799 0.758923 0.00000000 :BAN00035: 35 0.673690 0.758923 0.00000000 Energy to separate low and high energystates: 0.22862 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11236 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0575 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4483 0.2955 0.4524 0.5200 0.4402 5.0387 0.5992 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.403973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4845 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4815 4.3870 0.4476 0.0321 0.4919 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.000232 :SUM : SUM OF EIGENVALUES = -8.046174038 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571211296 Ry :2S 001: 2S -1740.374562033 Ry :2PP001: 2P* -1679.354211535 Ry :2P 001: 2P -1348.855532342 Ry :3S 001: 3S -443.322752126 Ry :3PP001: 3P* -415.690485636 Ry :3P 001: 3P -338.890121997 Ry :3DD001: 3D* -295.894379615 Ry :3D 001: 3D -280.611506773 Ry :4S 001: 4S -114.543485219 Ry :4PP001: 4P* -102.001741916 Ry :4P 001: 4P -81.643808435 Ry :4DD001: 4D* -61.909123695 Ry :4D 001: 4D -58.208882448 Ry :5S 001: 5S -25.255248610 Ry :5PP001: 5P* -20.267086239 Ry :5P 001: 5P -15.235699941 Ry :4FF001: 4F* -32.227809308 Ry :4F 001: 4F -31.236627697 Ry :5DD001: 5D* -7.958788090 Ry :5D 001: 5D -7.205242341 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237058264 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.087301 0.000000 35168048.404208 35186894.491509 :RTO002: 2 15.010962 0.000000 302.110003 317.120965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1687835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4039731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99784 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1711135 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000744 :DIS : CHARGE DISTANCE ( 0.0000744 for atom 2 spin 1) 0.0000547 :BIG check (qbig,qrms,qtot) 0.248D-04 0.434D-04 0.547D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63357 DISTAN 0.0000651 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000158 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.158D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 1.2065 Expected 0.0369 Next 0.0297 All 1.2146 :INFO : Bounds 0.678D-01 0.200D+00 0.337D+01 0.678D-01 :DIRM : MEMORY 8/8 RESCALE 1.583 RED 1.207 PRED 0.037 NEXT 0.030 :INFO : DMIXM and Projections 0.678D-01 0.297D-01 :DIRP : |BROYD|= 0.971D-04 |PRATT|= 0.377D-04 ANGLE= 2.9 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.623D-04 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1710931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.526363 ------- AmO2.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 261.76335 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20885E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79386E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139290E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3139290E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044444E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5044444E-02 :DEN : DENSITY INTEGRALS = -22558.806454 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89486 -2.89486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64483 -2.89486 -0.74996 v5,v5c,v5x -3.64483 -2.89486 -0.74996 :VZERY:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 :VZERX:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 ------- AmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9132097 -0.7586435 -0.7586435 -0.7586435 -0.6146963 :EIG00006: -0.4845560 0.3296057 0.3296057 0.3296057 0.4875130 :EIG00011: 0.4875130 0.4875130 0.5969024 0.5969024 0.5969024 :EIG00016: 0.6310794 0.7564898 0.7564898 0.7564898 1.0437805 :EIG00021: 1.0474824 1.0474824 1.5829878 1.5829878 1.5829878 :EIG00026: 1.7802839 1.7802839 1.7802839 2.1754969 2.5509492 :EIG00031: 2.5509492 2.6395859 2.6395859 2.6395859 3.0197955 :EIG00036: 3.0197955 3.0197955 3.1630744 3.1630744 3.1630744 :EIG00041: 3.3352069 3.6323793 3.6323793 3.7721189 3.7721189 :EIG00046: 3.7721189 3.8399172 3.8399172 3.8555404 3.8555404 :EIG00051: 3.8555404 3.8570305 4.1531114 4.1531114 4.1531114 :EIG00056: 4.1864551 4.2535217 4.2535217 4.2535217 4.3645653 :EIG00061: 4.3645653 4.3645653 4.4468371 4.4468371 4.4468371 :EIG00066: 4.7847612 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- AmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132097 -2.9132097 -1.2304412 -1.2304412 -0.6146963 -0.6146963 -0.5521243 -0.5521243 -0.5521242 -0.5521242 -0.4845706 -0.4845706 0.3272225 0.3272225 0.3272225 0.3272225 0.3333932 0.3333932 0.4678399 0.4678399 0.4678399 0.4678399 0.5040278 0.5040278 0.5520674 0.5520674 0.6072852 0.6072852 0.6072852 0.6072852 0.6615522 0.6615522 0.7589206 0.7589206 0.7589206 0.7589206 0.7692125 0.7692125 1.0437805 1.0437805 1.0452660 1.0452660 1.0452660 1.0452660 ******************************************************** ------- AmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.418344 0.502502 1.00000000 :BAN00021: 21 0.467840 0.525579 1.00000000 :BAN00022: 22 0.467840 0.525579 1.00000000 :BAN00023: 23 0.496435 0.571950 1.00000000 :BAN00024: 24 0.496435 0.571950 1.00000000 :BAN00025: 25 0.527604 0.584565 1.00000000 :BAN00026: 26 0.527604 0.584565 1.00000000 :BAN00027: 27 0.580973 0.607969 1.00000000 :BAN00028: 28 0.580973 0.607969 1.00000000 :BAN00029: 29 0.592289 0.625480 0.50000000 :BAN00030: 30 0.592289 0.625480 0.50000000 :BAN00031: 31 0.620419 0.675856 0.00000000 :BAN00032: 32 0.620419 0.675856 0.00000000 :BAN00033: 33 0.647795 0.758921 0.00000000 :BAN00034: 34 0.647795 0.758921 0.00000000 :BAN00035: 35 0.673686 0.758921 0.00000000 Energy to separate low and high energystates: 0.22861 :NLDA : NUMBER OF ELECTRONS = 29.000 :FLDA : F E R M I - ENERGY = 1.11235 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY = 0.71711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.023503 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0292 5.3627 0.5587 5.0575 0.0000 0.0000 0.0000 0.1216 0.4565 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9566 -2.8902 5.0673 -0.8052 0.0387 -0.5053 0.0188 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0727 0.4483 0.2954 0.4525 0.5200 0.4403 5.0387 0.5991 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.403830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8411 4.4843 0.0548 0.0165 0.0000 0.0000 0.0000 0.0195 0.0572 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8131 -0.5413 0.0975 -0.6738 0.0228 -0.7743 0.0076 -0.8468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0279 0.4817 4.3868 0.4476 0.0321 0.4919 0.0089 0.5153 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.999976 :SUM : SUM OF EIGENVALUES = -8.046754578 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmO2.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9208.571215934 Ry :2S 001: 2S -1740.374566705 Ry :2PP001: 2P* -1679.354216198 Ry :2P 001: 2P -1348.855537014 Ry :3S 001: 3S -443.322756816 Ry :3PP001: 3P* -415.690490328 Ry :3P 001: 3P -338.890126679 Ry :3DD001: 3D* -295.894384307 Ry :3D 001: 3D -280.611511464 Ry :4S 001: 4S -114.543489782 Ry :4PP001: 4P* -102.001746481 Ry :4P 001: 4P -81.643812982 Ry :4DD001: 4D* -61.909128248 Ry :4D 001: 4D -58.208886997 Ry :5S 001: 5S -25.255253176 Ry :5PP001: 5P* -20.267090809 Ry :5P 001: 5P -15.235704524 Ry :4FF001: 4F* -32.227813876 Ry :4F 001: 4F -31.236632262 Ry :5DD001: 5D* -7.958792683 Ry :5D 001: 5D -7.205246938 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.237057413 Ry ------- AmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 18846.089635 0.000000 35168048.404288 35186894.493923 :RTO002: 2 15.010945 0.000000 302.110003 317.120948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1687740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99759 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1710931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000167 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000450 :DIS : CHARGE DISTANCE ( 0.0000450 for atom 2 spin 1) 0.0000355 :BIG check (qbig,qrms,qtot) 0.150D-04 0.268D-04 0.355D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.63341 DISTAN 0.0000368 :CHARG: CLM CHARGE TOTAL 12.69659 DISTAN 0.0000100 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.159D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.5997 Expected 0.0297 Next 0.0512 All 0.6084 :INFO : Bounds 0.112D+00 0.200D+00 0.195D+01 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 1.590 RED 0.600 PRED 0.030 NEXT 0.051 :INFO : DMIXM and Projections 0.112D+00 0.512D-01 :DIRP : |BROYD|= 0.116D-04 |PRATT|= 0.352D-04 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.140D-04 |PRATT|= 0.624D-04 ANGLE= 38.4 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1710956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211337 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038854 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.526850