AmN #Tit IAV : 0 NPRINT : 1 4 CASES FOR DOS : ATOM L CASE 1 : ATOM NUMBER 0 COLUMN READ 0 DOSTYPE=total- CASE 2 : ATOM NUMBER 1 COLUMN READ 1 DOSTYPE=tot-Am CASE 3 : ATOM NUMBER 2 COLUMN READ 1 DOSTYPE=tot-N CASE 4 : ATOM NUMBER 3 COLUMN READ 1 DOSTYPE=ints mN LATTICE CONST.= 9.43920 9.43920 9.43920 FERMI ENERGY= 0.76965 1 < NMAT < 291 SPIN=1 NATO= 3 JATOM 1 MULT= 1 ISPLIT= 2 tot,0,1,2,D-eg,D-t2g,3 JATOM 2 MULT= 1 ISPLIT= 2 tot,0,1,2,D-eg,D-t2g,3 BAND LIMITS OF BAND 1 ARE -2.76443 -2.75570 BAND LIMITS OF BAND 2 ARE -2.76443 -2.75570 BAND LIMITS OF BAND 3 ARE -1.30249 -1.27621 BAND LIMITS OF BAND 4 ARE -1.30249 -1.27621 BAND LIMITS OF BAND 5 ARE -0.59644 -0.43546 BAND LIMITS OF BAND 6 ARE -0.59644 -0.43546 BAND LIMITS OF BAND 7 ARE -0.53813 -0.43546 BAND LIMITS OF BAND 8 ARE -0.53813 -0.43546 BAND LIMITS OF BAND 9 ARE -0.29997 -0.09651 BAND LIMITS OF BAND 10 ARE -0.29997 -0.09651 BAND LIMITS OF BAND 11 ARE 0.34765 0.54536 BAND LIMITS OF BAND 12 ARE 0.34765 0.54536 BAND LIMITS OF BAND 13 ARE 0.47925 0.58804 BAND LIMITS OF BAND 14 ARE 0.47925 0.58804 BAND LIMITS OF BAND 15 ARE 0.48517 0.66091 BAND LIMITS OF BAND 16 ARE 0.48517 0.66091 BAND LIMITS OF BAND 17 ARE 0.67184 0.69179 BAND LIMITS OF BAND 18 ARE 0.67184 0.69179 BAND LIMITS OF BAND 19 ARE 0.69191 0.77494 BAND LIMITS OF BAND 20 ARE 0.69191 0.77494 BAND LIMITS OF BAND 21 ARE 0.70003 0.77494 BAND LIMITS OF BAND 22 ARE 0.70003 0.77494 BAND LIMITS OF BAND 23 ARE 0.76917 0.78599 BAND LIMITS OF BAND 24 ARE 0.76917 0.78599 BAND LIMITS OF BAND 25 ARE 0.78246 0.89503 BAND LIMITS OF BAND 26 ARE 0.78246 0.89503 BAND LIMITS OF BAND 27 ARE 0.78809 0.89503 BAND LIMITS OF BAND 28 ARE 0.78809 0.89503 BAND LIMITS OF BAND 29 ARE 0.81016 0.90224 BAND LIMITS OF BAND 30 ARE 0.81016 0.90224 BAND LIMITS OF BAND 31 ARE 0.88209 1.09284 BAND LIMITS OF BAND 32 ARE 0.88209 1.09284 BAND LIMITS OF BAND 33 ARE 0.91029 1.26840 BAND LIMITS OF BAND 34 ARE 0.91029 1.26840 BAND LIMITS OF BAND 35 ARE 0.91747 1.32042 BAND LIMITS OF BAND 36 ARE 0.91747 1.32042 BAND LIMITS OF BAND 37 ARE 0.94149 1.43547 BAND LIMITS OF BAND 38 ARE 0.94149 1.43547 BAND LIMITS OF BAND 39 ARE 1.12266 1.57551 BAND LIMITS OF BAND 40 ARE 1.12266 1.57551 BAND LIMITS OF BAND 41 ARE 1.12266 1.61765 BAND LIMITS OF BAND 42 ARE 1.12266 1.61765 BAND LIMITS OF BAND 43 ARE 1.54093 1.94628 BAND LIMITS OF BAND 44 ARE 1.54093 1.94628 EMIN, DE, EMAX : -1.00000 0.00250 1.20000 EMIN= -1.00000 EMAX= 1.20000 EFACTR= 400.00000000 ESTEP = 0.00250 ENERGY BAND 1 THROUGH 44 ENERGY CHANNEL: 1 TO 881 NUMBER OF K-POINTS: 72 NUMBER OF TETRAHEDRONS: 247 # AmN #Tit #EF= 0.76965 NDOS= 4 NENRG= 881 Gaussian bradening: 0.00300 NUMBER OF ELECTRONS UP TO EF : 18.0118 DOS in states/Ry/spin # ENERGY 0 total- 1 tot-Am 2 tot-N 3 ints smearing 1 0.398942274850643 2.00000000000000 smearing 1 0.398942274850643 2.00000000000000 smearing 1 0.398942274850643 2.00000000000000 smearing 1 0.398942274850643 2.00000000000000 -1.00000 0.00 0.0000 0.00 0.0000 0.00 0.0000 0.00 0.0000 -0.99750 0.00 0.0000 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0.0000 -0.60250 0.00 0.0000 0.00 0.0000 0.00 0.0000 0.00 0.0000 -0.60000 0.00 0.0000 0.00 0.0000 0.00 0.0000 0.00 0.0000 -0.59750 0.00 0.0000 0.00 0.0000 0.00 0.0000 0.00 0.0000 -0.59500 1.95 0.0009 1.51 0.0007 0.25 0.0001 2.15 0.0010 -0.59250 11.06 0.0177 8.57 0.0137 1.38 0.0022 12.18 0.0195 -0.59000 14.21 0.0496 11.04 0.0384 1.74 0.0062 15.63 0.0546 -0.58750 18.11 0.0898 14.12 0.0698 2.19 0.0111 19.91 0.0988 -0.58500 22.68 0.1407 17.75 0.1095 2.69 0.0171 24.93 0.1548 -0.58250 26.60 0.2022 20.89 0.1577 3.09 0.0244 29.20 0.2223 -0.58000 30.91 0.2742 24.37 0.2144 3.53 0.0327 33.91 0.3013 -0.57750 38.00 0.3595 30.09 0.2818 4.24 0.0423 41.67 0.3949 -0.57500 48.32 0.4693 38.43 0.3690 5.27 0.0544 52.95 0.5153 -0.57250 48.39 0.5970 38.67 0.4707 5.14 0.0682 52.98 0.6551 -0.57000 49.88 0.7221 40.04 0.5709 5.16 0.0813 54.56 0.7920 -0.56750 48.14 0.8455 38.84 0.6703 4.83 0.0939 52.60 0.9270 -0.56500 47.26 0.9645 38.36 0.7665 4.57 0.1056 51.60 1.0568 -0.56250 46.45 1.0818 37.97 0.8620 4.28 0.1167 50.66 1.1848 -0.56000 49.89 1.2002 41.10 0.9592 4.34 0.1273 54.34 1.3139 -0.55750 50.87 1.3253 42.41 1.0629 4.01 0.1377 55.32 1.4501 -0.55500 60.65 1.4564 51.49 1.1730 4.00 0.1473 65.80 1.5925 -0.55250 26.01 1.6096 21.52 1.3040 2.21 0.1566 28.29 1.7586 -0.55000 17.54 1.6628 14.23 1.3476 1.74 0.1615 19.10 1.8165 -0.54750 13.78 1.7016 11.08 1.3789 1.46 0.1655 15.02 1.8587 -0.54500 10.59 1.7318 8.45 1.4031 1.18 0.1688 11.54 1.8916 -0.54250 8.06 1.7548 6.41 1.4214 0.93 0.1714 8.79 1.9167 -0.54000 7.45 1.7741 5.91 1.4367 0.87 0.1737 8.12 1.9377 -0.53750 7.00 1.7921 5.56 1.4511 0.82 0.1758 7.62 1.9574 -0.53500 6.68 1.8092 5.31 1.4646 0.78 0.1778 7.27 1.9760 -0.53250 6.54 1.8257 5.21 1.4777 0.76 0.1797 7.11 1.9939 -0.53000 6.57 1.8420 5.27 1.4908 0.74 0.1816 7.13 2.0116 -0.52750 6.73 1.8586 5.44 1.5042 0.72 0.1834 7.28 2.0296 -0.52500 6.98 1.8757 5.71 1.5181 0.70 0.1852 7.54 2.0481 -0.52250 7.54 1.8937 6.27 1.5329 0.69 0.1869 8.13 2.0676 -0.52000 9.87 1.9150 8.39 1.5509 0.75 0.1887 10.59 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46.89 10.5819 0.52750 38.57 9.3124 12.76 5.0806 17.64 2.8453 46.75 10.6989 0.53000 38.90 9.4091 12.98 5.1127 17.72 2.8895 47.09 10.8160 0.53250 39.74 9.5073 13.40 5.1457 18.03 2.9341 48.06 10.9348 0.53500 41.15 9.6083 14.02 5.1799 18.58 2.9798 49.69 11.0569 0.53750 42.16 9.7131 14.58 5.2158 18.92 3.0270 50.83 11.1833 0.54000 42.77 9.8191 15.07 5.2528 19.03 3.0744 51.44 11.3110 0.54250 44.09 9.9274 15.85 5.2914 19.44 3.1223 52.89 11.4411 0.54500 51.40 10.0452 18.95 5.3342 22.46 3.1741 61.40 11.5821 0.54750 49.64 10.1781 18.27 5.3834 21.64 3.2319 59.38 11.7407 0.55000 45.62 10.2950 16.56 5.4261 19.93 3.2830 54.74 11.8809 0.55250 56.84 10.4180 21.45 5.4712 24.35 3.3364 67.88 12.0283 0.55500 42.02 10.5317 15.23 5.5126 18.32 3.3859 50.50 12.1649 0.55750 38.44 10.6340 14.07 5.5498 16.70 3.4304 46.11 12.2877 0.56000 33.95 10.7242 12.60 5.5831 14.69 3.4695 40.60 12.3958 0.56250 35.00 10.8065 13.24 5.6139 15.04 3.5051 41.71 12.4941 0.56500 30.00 10.8891 11.32 5.6452 12.93 3.5405 35.74 12.5924 0.56750 29.09 10.9628 10.95 5.6730 12.57 3.5723 34.66 12.6802 0.57000 25.77 11.0317 9.71 5.6990 11.15 3.6021 30.69 12.7624 0.57250 23.40 11.0927 8.84 5.7219 10.13 3.6285 27.84 12.8349 0.57500 22.42 11.1503 8.51 5.7438 9.69 3.6534 26.64 12.9033 0.57750 20.81 11.2042 7.83 5.7642 9.05 3.6768 24.74 12.9675 0.58000 19.71 11.2548 7.35 5.7831 8.62 3.6988 23.44 13.0276 0.58250 17.60 11.3019 6.41 5.8006 7.80 3.7196 20.98 13.0837 0.58500 14.93 11.3425 5.16 5.8150 6.81 3.7378 17.89 13.1322 0.58750 13.34 11.3775 4.40 5.8268 6.22 3.7540 16.06 13.1743 0.59000 12.94 11.4103 4.23 5.8376 6.06 3.7693 15.58 13.2137 0.59250 12.19 11.4418 3.96 5.8478 5.74 3.7841 14.67 13.2517 0.59500 12.29 11.4724 3.98 5.8578 5.80 3.7985 14.80 13.2885 0.59750 12.52 11.5034 4.04 5.8678 5.93 3.8132 15.08 13.3258 0.60000 12.66 11.5349 4.07 5.8780 6.01 3.8281 15.24 13.3638 0.60250 12.41 11.5665 3.98 5.8881 5.91 3.8432 14.93 13.4018 0.60500 11.70 11.5966 3.75 5.8977 5.58 3.8575 14.06 13.4379 0.60750 11.33 11.6253 3.63 5.9069 5.42 3.8712 13.61 13.4724 0.61000 11.08 11.6533 3.54 5.9159 5.32 3.8846 13.31 13.5061 0.61250 10.85 11.6807 3.46 5.9247 5.21 3.8978 13.02 13.5390 0.61500 10.62 11.7076 3.39 5.9332 5.11 3.9107 12.73 13.5712 0.61750 10.47 11.7339 3.34 5.9416 5.05 3.9234 12.55 13.6027 0.62000 10.43 11.7600 3.34 5.9499 5.04 3.9360 12.49 13.6341 0.62250 10.61 11.7862 3.41 5.9584 5.12 3.9487 12.68 13.6654 0.62500 11.13 11.8133 3.61 5.9671 5.36 3.9618 13.29 13.6978 0.62750 10.95 11.8417 3.56 5.9763 5.28 3.9754 13.05 13.7316 0.63000 10.16 11.8679 3.30 5.9849 4.91 3.9881 12.10 13.7628 0.63250 9.43 11.8924 3.04 5.9928 4.59 3.9999 11.23 13.7920 0.63500 8.55 11.9149 2.73 6.0000 4.19 4.0109 10.19 13.8189 0.63750 6.68 11.9343 2.11 6.0062 3.30 4.0205 7.95 13.8420 0.64000 5.07 11.9488 1.58 6.0107 2.52 4.0276 6.03 13.8592 0.64250 4.27 11.9603 1.32 6.0143 2.14 4.0334 5.09 13.8730 0.64500 3.79 11.9704 1.17 6.0174 1.90 4.0384 4.51 13.8849 0.64750 3.84 11.9798 1.17 6.0203 1.94 4.0432 4.57 13.8961 0.65000 3.03 11.9888 0.93 6.0231 1.53 4.0477 3.59 13.9069 0.65250 1.83 11.9949 0.57 6.0249 0.92 4.0508 2.17 13.9140 0.65500 0.91 11.9982 0.29 6.0260 0.46 4.0525 1.07 13.9180 0.65750 0.30 11.9997 0.10 6.0264 0.15 4.0532 0.36 13.9197 0.66000 0.02 12.0000 0.01 6.0265 0.01 4.0534 0.03 13.9201 0.66250 0.00 12.0000 0.00 6.0265 0.00 4.0534 0.00 13.9201 0.66500 0.00 12.0000 0.00 6.0265 0.00 4.0534 0.00 13.9201 0.66750 0.00 12.0000 0.00 6.0265 0.00 4.0534 0.00 13.9201 0.67000 0.00 12.0000 0.00 6.0265 0.00 4.0534 0.00 13.9201 0.67250 1.46 12.0004 1.05 6.0268 0.01 4.0534 1.86 13.9206 0.67500 22.99 12.0244 18.87 6.0458 0.17 4.0536 26.95 13.9493 0.67750 144.34 12.1738 130.16 6.1760 0.47 4.0543 158.04 14.1172 0.68000 63.20 12.3699 55.19 6.3489 0.44 4.0554 70.78 14.3355 0.68250 61.30 12.5223 53.84 6.4823 0.48 4.0565 68.28 14.5058 0.68500 69.20 12.6839 61.48 6.6250 0.57 4.0578 76.35 14.6849 0.68750 90.56 12.8779 81.62 6.7986 0.76 4.0594 98.75 14.8977 0.69000 239.68 13.1977 221.11 7.0900 1.71 4.0620 256.54 15.2434 0.69250 12.18 14.0024 11.83 7.8487 0.04 4.0661 12.49 16.0899 0.69500 88.89 14.1233 85.68 7.9655 0.49 4.0667 91.61 16.2144 0.69750 651.27 14.7541 628.46 8.5738 3.42 4.0702 670.67 16.8642 0.70000 57.64 15.4566 55.61 9.2515 0.58 4.0746 59.10 17.5870 0.70250 136.21 15.6355 128.98 9.4219 1.46 4.0766 141.98 17.7725 0.70500 220.74 16.1417 203.24 9.8925 3.90 4.0842 234.34 18.3067 0.70750 155.08 16.6478 141.29 10.3558 3.19 4.0939 165.68 18.8460 0.71000 94.59 16.9524 85.94 10.6329 2.15 4.1005 101.09 19.1715 0.71250 56.24 17.1309 51.40 10.7954 1.21 4.1045 59.88 19.3619 0.71500 45.50 17.2555 41.61 10.9094 0.99 4.1071 48.41 19.4944 0.71750 37.98 17.3600 34.64 11.0049 0.90 4.1095 40.42 19.6057 0.72000 30.52 17.4445 27.75 11.0819 0.77 4.1115 32.51 19.6957 0.72250 27.11 17.5166 24.56 11.1473 0.73 4.1134 28.93 19.7725 0.72500 23.93 17.5803 21.61 11.2049 0.68 4.1152 25.56 19.8405 0.72750 20.80 17.6361 18.75 11.2553 0.63 4.1168 22.22 19.9002 0.73000 17.23 17.6843 15.51 11.2986 0.55 4.1183 18.39 19.9516 0.73250 15.28 17.7243 13.74 11.3347 0.51 4.1196 16.30 19.9943 0.73500 14.12 17.7610 12.69 11.3677 0.49 4.1209 15.06 20.0335 0.73750 12.99 17.7949 11.66 11.3981 0.47 4.1221 13.85 20.0696 0.74000 11.68 17.8258 10.48 11.4259 0.44 4.1232 12.45 20.1026 0.74250 9.90 17.8530 8.88 11.4502 0.39 4.1243 10.53 20.1315 0.74500 8.24 17.8755 7.40 11.4704 0.34 4.1252 8.74 20.1553 0.74750 7.48 17.8950 6.73 11.4880 0.31 4.1260 7.93 20.1761 0.75000 6.86 17.9129 6.17 11.5041 0.29 4.1267 7.25 20.1950 0.75250 6.21 17.9293 5.60 11.5188 0.27 4.1274 6.55 20.2123 0.75500 5.54 17.9439 5.00 11.5321 0.25 4.1281 5.83 20.2278 0.75750 4.87 17.9570 4.40 11.5438 0.23 4.1287 5.11 20.2414 0.76000 3.84 17.9675 3.47 11.5533 0.19 4.1292 4.01 20.2525 0.76250 3.49 17.9766 3.17 11.5616 0.18 4.1297 3.64 20.2620 0.76500 3.18 17.9850 2.89 11.5692 0.18 4.1301 3.30 20.2707 0.76750 2.44 17.9921 2.22 11.5757 0.14 4.1305 2.52 20.2781 0.77000 29.37 18.0118 26.63 11.5935 1.73 4.1317 30.38 20.2983 0.77250 59.55 18.1153 53.98 11.6874 2.73 4.1370 62.39 20.4063 0.77500 211.30 18.3798 194.53 11.9289 6.45 4.1469 221.61 20.6837 0.77750 77.54 19.9079 72.44 13.3567 1.71 4.1792 80.92 22.2800 0.78000 10.05 19.9839 9.55 13.4281 0.14 4.1807 10.40 22.3590 0.78250 2.08 19.9976 2.00 13.4412 0.01 4.1809 2.14 22.3732 0.78500 347.21 20.1511 333.38 13.5884 3.02 4.1822 358.01 22.5317 0.78750 355.06 20.8117 344.43 14.2259 2.17 4.1872 363.52 23.2102 0.79000 203.02 21.4033 195.40 14.7985 2.01 4.1915 208.63 23.8166 0.79250 170.06 21.8808 162.51 15.2560 2.40 4.1974 175.22 24.3082 0.79500 127.05 22.2491 120.78 15.6071 2.21 4.2032 131.12 24.6880 0.79750 115.51 22.5482 109.65 15.8911 2.18 4.2087 119.19 24.9966 0.80000 112.56 22.8297 107.09 16.1585 2.08 4.2140 115.95 25.2869 0.80250 100.56 23.1064 95.92 16.4224 1.76 4.2188 103.43 25.5716 0.80500 54.72 23.2835 51.53 16.5901 1.35 4.2226 56.55 25.7542 0.80750 41.00 23.3998 38.27 16.6991 1.23 4.2258 42.51 25.8746 0.81000 34.48 23.4942 31.96 16.7870 1.18 4.2288 35.82 25.9727 0.81250 188.68 23.9125 180.63 17.1897 4.40 4.2368 192.32 26.3985 0.81500 125.30 24.2804 118.27 17.5394 4.09 4.2471 128.24 26.7744 0.81750 91.50 24.5396 85.52 17.7829 3.44 4.2561 94.04 27.0402 0.82000 70.52 24.7425 65.23 17.9716 3.06 4.2643 72.76 27.2491 0.82250 59.14 24.9024 54.06 18.1187 3.00 4.2718 61.23 27.4144 0.82500 52.30 25.0413 47.27 18.2450 3.01 4.2793 54.31 27.5585 0.82750 45.52 25.1641 40.74 18.3554 2.92 4.2868 47.37 27.6861 0.83000 40.70 25.2712 36.02 18.4507 2.92 4.2940 42.46 27.7976 0.83250 37.23 25.3685 32.51 18.5363 3.00 4.3014 38.94 27.8993 0.83500 33.95 25.4573 29.24 18.6133 3.05 4.3090 35.62 27.9924 0.83750 30.76 25.5382 26.12 18.6825 3.04 4.3166 32.37 28.0774 0.84000 28.83 25.6123 24.08 18.7450 3.16 4.3243 30.42 28.1555 0.84250 28.48 25.6837 23.31 18.8040 3.52 4.3326 30.13 28.2308 0.84500 26.33 25.7542 21.19 18.8611 3.53 4.3418 27.93 28.3055 0.84750 15.79 25.8094 12.96 18.9057 1.79 4.3488 16.82 28.3642 0.85000 10.41 25.8397 8.73 18.9310 0.97 4.3519 11.13 28.3966 0.85250 8.89 25.8638 7.41 18.9511 0.85 4.3541 9.52 28.4223 0.85500 7.74 25.8845 6.40 18.9683 0.76 4.3561 8.31 28.4445 0.85750 6.98 25.9028 5.74 18.9834 0.69 4.3579 7.54 28.4642 0.86000 5.88 25.9189 4.81 18.9967 0.58 4.3595 6.38 28.4817 0.86250 5.25 25.9329 4.26 19.0080 0.52 4.3609 5.71 28.4968 0.86500 4.56 25.9451 3.68 19.0180 0.47 4.3621 4.98 28.5102 0.86750 3.81 25.9556 3.05 19.0264 0.41 4.3632 4.17 28.5217 0.87000 2.94 25.9639 2.33 19.0329 0.34 4.3642 3.20 28.5307 0.87250 2.47 25.9705 1.95 19.0382 0.30 4.3650 2.68 28.5379 0.87500 2.14 25.9763 1.68 19.0428 0.28 4.3657 2.32 28.5442 0.87750 1.82 25.9812 1.43 19.0466 0.24 4.3663 1.98 28.5495 0.88000 1.54 25.9854 1.20 19.0499 0.21 4.3669 1.66 28.5541 0.88250 1.38 25.9890 1.07 19.0527 0.20 4.3674 1.49 28.5579 0.88500 11.10 25.9983 8.88 19.0601 1.67 4.3688 11.65 28.5677 0.88750 20.72 26.0363 16.26 19.0902 3.42 4.3748 21.76 28.6077 0.89000 14.79 26.0802 11.41 19.1243 2.43 4.3820 15.74 28.6540 0.89250 11.79 26.1125 8.98 19.1491 1.90 4.3873 12.69 28.6886 0.89500 11.58 26.1416 8.74 19.1712 1.86 4.3919 12.56 28.7201 0.89750 11.15 26.1701 8.36 19.1926 1.79 4.3965 12.16 28.7511 0.90000 10.57 26.1973 7.87 19.2129 1.69 4.4009 11.58 28.7808 0.90250 10.08 26.2230 7.46 19.2320 1.60 4.4050 11.11 28.8091 0.90500 9.66 26.2477 7.10 19.2502 1.53 4.4089 10.70 28.8363 0.90750 9.35 26.2714 6.83 19.2676 1.46 4.4126 10.42 28.8627 0.91000 9.31 26.2947 6.75 19.2845 1.42 4.4162 10.45 28.8887 0.91250 9.45 26.3181 6.80 19.3014 1.42 4.4197 10.67 28.9151 0.91500 9.64 26.3420 6.89 19.3186 1.43 4.4233 10.95 28.9421 0.91750 9.86 26.3663 7.00 19.3359 1.45 4.4269 11.27 28.9699 0.92000 10.06 26.3912 7.09 19.3535 1.47 4.4305 11.55 28.9984 0.92250 10.24 26.4166 7.17 19.3714 1.49 4.4343 11.81 29.0276 0.92500 10.37 26.4424 7.22 19.3894 1.51 4.4380 12.01 29.0574 0.92750 10.40 26.4684 7.21 19.4074 1.52 4.4418 12.07 29.0875 0.93000 10.44 26.4944 7.21 19.4254 1.53 4.4456 12.13 29.1178 0.93250 10.50 26.5206 7.23 19.4435 1.54 4.4495 12.24 29.1482 0.93500 10.54 26.5469 7.22 19.4616 1.55 4.4533 12.31 29.1789 0.93750 10.54 26.5733 7.19 19.4796 1.56 4.4572 12.33 29.2098 0.94000 10.48 26.5995 7.12 19.4975 1.56 4.4611 12.27 29.2405 0.94250 10.47 26.6257 7.09 19.5152 1.57 4.4650 12.28 29.2712 0.94500 10.46 26.6519 7.06 19.5329 1.57 4.4690 12.29 29.3019 0.94750 10.48 26.6781 7.05 19.5505 1.58 4.4729 12.34 29.3327 0.95000 10.55 26.7043 7.06 19.5682 1.60 4.4769 12.44 29.3636 0.95250 10.65 26.7308 7.10 19.5859 1.62 4.4809 12.58 29.3949 0.95500 10.79 26.7576 7.17 19.6037 1.64 4.4850 12.78 29.4266 0.95750 10.97 26.7848 7.25 19.6217 1.68 4.4891 13.01 29.4588 0.96000 11.12 26.8124 7.32 19.6399 1.71 4.4934 13.22 29.4916 0.96250 11.27 26.8404 7.38 19.6583 1.75 4.4977 13.41 29.5249 0.96500 11.39 26.8688 7.42 19.6768 1.78 4.5021 13.58 29.5586 0.96750 11.49 26.8974 7.46 19.6954 1.81 4.5066 13.72 29.5927 0.97000 11.59 26.9262 7.48 19.7141 1.84 4.5111 13.85 29.6272 0.97250 11.68 26.9553 7.51 19.7328 1.87 4.5158 13.97 29.6620 0.97500 11.78 26.9846 7.55 19.7516 1.90 4.5205 14.11 29.6971 0.97750 11.94 27.0142 7.62 19.7706 1.94 4.5253 14.31 29.7326 0.98000 12.13 27.0443 7.72 19.7898 1.98 4.5302 14.56 29.7687 0.98250 12.35 27.0749 7.83 19.8092 2.03 4.5352 14.85 29.8054 0.98500 12.67 27.1062 8.00 19.8290 2.09 4.5404 15.25 29.8430 0.98750 12.99 27.1383 8.18 19.8492 2.14 4.5456 15.65 29.8817 0.99000 13.11 27.1709 8.23 19.8697 2.18 4.5510 15.82 29.9211 0.99250 13.20 27.2038 8.27 19.8904 2.21 4.5565 15.94 29.9607 0.99500 13.29 27.2369 8.30 19.9111 2.24 4.5621 16.05 30.0007 0.99750 13.39 27.2703 8.33 19.9319 2.27 4.5677 16.18 30.0410 1.00000 13.52 27.3039 8.39 19.9528 2.30 4.5734 16.35 30.0817 1.00250 13.68 27.3379 8.47 19.9738 2.34 4.5792 16.56 30.1228 1.00500 13.88 27.3724 8.56 19.9951 2.39 4.5851 16.80 30.1645 1.00750 14.10 27.4073 8.68 20.0167 2.44 4.5912 17.08 30.2068 1.01000 14.36 27.4429 8.81 20.0385 2.51 4.5974 17.41 30.2499 1.01250 14.65 27.4792 8.96 20.0608 2.57 4.6037 17.76 30.2939 1.01500 14.87 27.5161 9.07 20.0833 2.63 4.6102 18.04 30.3387 1.01750 15.01 27.5534 9.13 20.1061 2.67 4.6168 18.23 30.3840 1.02000 15.08 27.5911 9.14 20.1289 2.70 4.6236 18.31 30.4297 1.02250 15.05 27.6288 9.09 20.1517 2.72 4.6303 18.29 30.4755 1.02500 15.05 27.6663 9.06 20.1744 2.74 4.6371 18.30 30.5212 1.02750 15.10 27.7041 9.06 20.1970 2.77 4.6440 18.37 30.5670 1.03000 15.04 27.7417 8.99 20.2196 2.77 4.6510 18.30 30.6129 1.03250 14.89 27.7792 8.87 20.2420 2.77 4.6579 18.14 30.6585 1.03500 14.69 27.8162 8.72 20.2640 2.75 4.6648 17.91 30.7036 1.03750 14.44 27.8526 8.54 20.2855 2.73 4.6716 17.62 30.7480 1.04000 14.21 27.8884 8.37 20.3067 2.70 4.6784 17.35 30.7917 1.04250 14.03 27.9237 8.23 20.3274 2.69 4.6852 17.13 30.8348 1.04500 13.88 27.9586 8.12 20.3479 2.68 4.6919 16.96 30.8774 1.04750 13.81 27.9931 8.04 20.3680 2.69 4.6986 16.89 30.9196 1.05000 13.98 28.0278 8.11 20.3882 2.75 4.7054 17.10 30.9621 1.05250 14.39 28.0633 8.30 20.4087 2.87 4.7124 17.62 31.0054 1.05500 14.94 28.0999 8.58 20.4298 3.01 4.7198 18.29 31.0503 1.05750 15.31 28.1378 8.76 20.4515 3.12 4.7274 18.75 31.0967 1.06000 15.57 28.1764 8.88 20.4735 3.20 4.7353 19.06 31.1439 1.06250 15.78 28.2156 8.97 20.4958 3.27 4.7434 19.32 31.1919 1.06500 15.83 28.2552 8.97 20.5183 3.31 4.7517 19.39 31.2404 1.06750 15.86 28.2948 8.95 20.5407 3.34 4.7600 19.42 31.2889 1.07000 15.74 28.3344 8.86 20.5630 3.34 4.7684 19.28 31.3374 1.07250 14.89 28.3728 8.37 20.5846 3.17 4.7765 18.25 31.3845 1.07500 13.82 28.4086 7.77 20.6047 2.92 4.7841 16.94 31.4283 1.07750 13.13 28.4422 7.41 20.6237 2.75 4.7912 16.11 31.4696 1.08000 12.80 28.4745 7.25 20.6419 2.65 4.7979 15.70 31.5092 1.08250 14.04 28.5076 7.86 20.6606 3.02 4.8048 17.21 31.5497 1.08500 24.16 28.5506 12.56 20.6839 6.35 4.8150 29.42 31.6023 1.08750 13.97 28.5924 7.82 20.7066 3.01 4.8248 17.12 31.6533 1.09000 12.42 28.6250 7.19 20.7252 2.38 4.8314 15.26 31.6934 1.09250 12.83 28.6561 7.54 20.7434 2.33 4.8372 15.79 31.7316 1.09500 14.02 28.6897 8.21 20.7631 2.58 4.8433 17.24 31.7730 1.09750 14.99 28.7260 8.76 20.7844 2.79 4.8500 18.42 31.8176 1.10000 15.83 28.7645 9.24 20.8069 2.96 4.8572 19.45 31.8650 1.10250 16.38 28.8049 9.56 20.8304 3.08 4.8648 20.13 31.9146 1.10500 16.76 28.8463 9.77 20.8546 3.16 4.8726 20.59 31.9655 1.10750 17.12 28.8887 9.98 20.8793 3.23 4.8806 21.02 32.0175 1.11000 17.55 28.9320 10.23 20.9045 3.32 4.8888 21.56 32.0707 1.11250 18.08 28.9765 10.53 20.9305 3.42 4.8972 22.20 32.1254 1.11500 18.70 29.0225 10.88 20.9572 3.55 4.9059 22.96 32.1818 1.11750 19.40 29.0701 11.28 20.9849 3.70 4.9150 23.82 32.2403 1.12000 20.11 29.1195 11.68 21.0136 3.85 4.9244 24.69 32.3009 1.12250 20.82 29.1706 12.08 21.0433 4.00 4.9342 25.56 32.3637 1.12500 21.04 29.2234 12.20 21.0739 4.06 4.9444 25.83 32.4285 1.12750 21.46 29.2762 12.42 21.1045 4.17 4.9546 26.32 32.4933 1.13000 22.09 29.3307 12.78 21.1360 4.31 4.9652 27.08 32.5601 1.13250 22.49 29.3865 13.02 21.1683 4.40 4.9761 27.56 32.6285 1.13500 22.80 29.4430 13.21 21.2011 4.47 4.9872 27.92 32.6978 1.13750 22.96 29.5003 13.33 21.2343 4.48 4.9984 28.10 32.7679 1.14000 24.31 29.5588 14.18 21.2683 4.72 5.0098 29.72 32.8395 1.14250 25.97 29.6219 15.17 21.3052 5.06 5.0220 31.71 32.9166 1.14500 26.38 29.6876 15.44 21.3436 5.14 5.0348 32.18 32.9968 1.14750 25.58 29.7528 15.01 21.3818 4.95 5.0475 31.19 33.0762 1.15000 24.96 29.8157 14.70 21.4188 4.79 5.0596 30.42 33.1530 1.15250 25.59 29.8787 15.06 21.4559 4.92 5.0717 31.19 33.2297 1.15500 26.03 29.9433 15.37 21.4940 4.98 5.0841 31.71 33.3085 1.15750 26.10 30.0084 15.51 21.5325 4.95 5.0965 31.74 33.3877 1.16000 25.62 30.0735 15.30 21.5713 4.80 5.1088 31.13 33.4669 1.16250 24.15 30.1357 14.53 21.6086 4.43 5.1204 29.34 33.5424 1.16500 22.79 30.1943 13.83 21.6440 4.08 5.1310 27.66 33.6136 1.16750 21.49 30.2497 13.17 21.6778 3.74 5.1408 26.07 33.6808 1.17000 20.30 30.3018 12.56 21.7099 3.44 5.1497 24.61 33.7441 1.17250 19.70 30.3517 12.28 21.7409 3.28 5.1581 23.86 33.8045 1.17500 19.30 30.4005 12.09 21.7714 3.17 5.1661 23.35 33.8635 1.17750 18.84 30.4482 11.85 21.8013 3.06 5.1739 22.78 33.9212 1.18000 18.43 30.4948 11.65 21.8307 2.95 5.1814 22.25 33.9774 1.18250 18.06 30.5404 11.48 21.8596 2.85 5.1887 21.79 34.0325 1.18500 17.70 30.5851 11.33 21.8881 2.75 5.1957 21.33 34.0864 1.18750 17.30 30.6288 11.16 21.9162 2.63 5.2024 20.81 34.1391 1.19000 16.94 30.6716 11.01 21.9439 2.52 5.2088 20.35 34.1905 1.19250 16.64 30.7136 10.89 21.9713 2.43 5.2150 19.96 34.2409 1.19500 16.40 30.7549 10.81 21.9984 2.34 5.2210 19.64 34.2904 1.19750 16.30 30.7957 10.82 22.0254 2.30 5.2268 19.50 34.3392 1.20000 16.22 30.8363 10.82 22.0524 2.24 5.2324 19.36 34.3878 ******** EF and DOS at fermi level ******* 0.76965 25.60 23.22 1.51 26.48 Gamma in mJ/(mol cell K**2). (Divide by number of formula units in cell to get it per mole only) Cv/T 4.44 4.02 0.26 4.59