/usr/share/xcrysden/examples/PWSCF_files/CH3Rh111.out is in xcrysden-data 1.5.60-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793 1794 1795 1796 1797 1798 1799 1800 | Program PWSCF 1.2.0 starts ...
Today is 5Sep2003 at 2:12:33
Parallel version (MPI)
Number of processors in use: 4
R & G space division: nprocp = 4
Ultrasoft (Vanderbilt) Pseudopotentials
Complex Hamiltonian
current dimensions of program pwscf are:
ntypx= 6 npsx = 6 lmax = 3 npk =40000
nbrx = 6 lqmax = 7 nqfm = 8
Warning: card ignored
Warning: card ignored
Warning: card ignored
Warning: card ignored
Warning: card ignored
current restart_mode = restart
current disk_io mode = default
RECOVER from restart file has been switched off on input
Starting configuration read from file TOP-fcc.save
Reading file TOP-fcc.save
Writing file TOP-fcc.save
file written
Planes per process (thick) : nr3 =132 npp = 33 ncplane = 3136
Planes per process (smooth): nr3s= 96 npps= 24 ncplanes= 1296
--- Executing new GGEN Loop ---
Title:
CH3 + Rh(111)-1x1-3L(1R+2F)
bravais-lattice index = 0
lattice parameter (a_0) = 10.3550 a.u.
unit-cell volume = 2596.2491 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 3
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 216.0000 Ry
convergence threshold = 1.0E-06
beta = .3000
number of iterations used = 8 local-TF mixing
Exchange-correlation = ? (1434)
iswitch = 1 nstep = 50
celldm(1)= 10.35501 celldm(2)= .00000 celldm(3)= .00000
celldm(4)= .00000 celldm(5)= .00000 celldm(6)= .00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 .0000 .0000 )
a(2) = ( -.5000 .8660 .0000 )
a(3) = ( .0000 .0000 2.7000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 .5774 .0000 )
b(2) = ( .0000 1.1547 .0000 )
b(3) = ( .0000 .0000 .3704 )
PSEUDO 1 is H (US) zval = 1.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1061 points
The pseudopotential has 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients, rinner = .000 .000 .000
PSEUDO 2 is C (US) zval = 4.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 627 points
The pseudopotential has 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients, rinner = .000 .000 .000
.000 .000
PSEUDO 3 is Rh (US) zval = 9.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1191 points
The pseudopotential has 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients, rinner = .000 .000 .000
.000 .000
atomic species valence mass pseudopotential
H 1.00 1.00000 H ( 1.00)
C 4.00 1.00000 C ( 1.00)
Rh 9.00 1.00000 Rh( 1.00)
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 H tau( 1) = ( -.1657590 -.0955104 1.2559945 )
2 H tau( 2) = ( .1659009 -.0954643 1.2557377 )
3 H tau( 3) = ( .0000000 .1917322 1.2548077 )
4 C tau( 4) = ( .0000000 .0000000 1.1886906 )
5 Rh tau( 5) = ( .0000000 .0000000 .8054534 )
6 Rh tau( 6) = ( .7499998 -.4330126 .8054534 )
7 Rh tau( 7) = ( .4999998 .0000000 .8054534 )
8 Rh tau( 8) = ( .2499999 -.4330126 .8054534 )
9 Rh tau( 9) = ( -.2499999 .1443376 .4082482 )
10 Rh tau( 10) = ( .0000000 -.2886750 .4082482 )
11 Rh tau( 11) = ( .4999998 -.2886750 .4082482 )
12 Rh tau( 12) = ( .2499999 .1443376 .4082482 )
13 Rh tau( 13) = ( -.4999998 .2886750 .0000000 )
14 Rh tau( 14) = ( -.2499999 -.1443376 .0000000 )
15 Rh tau( 15) = ( .2499999 -.1443376 .0000000 )
16 Rh tau( 16) = ( .0000000 .2886750 .0000000 )
number of k points= 8 gaussian broad. (ryd)= .0300 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( .1250000 .2165064 -.1851852), wk = .2500000
k( 2) = ( .1250000 .5051815 -.1851852), wk = .2500000
k( 3) = ( .1250000 -.3608439 -.1851852), wk = .2500000
k( 4) = ( .1250000 -.0721688 -.1851852), wk = .2500000
k( 5) = ( .3750000 .3608439 -.1851852), wk = .2500000
k( 6) = ( .3750000 .6495191 -.1851852), wk = .2500000
k( 7) = ( .3750000 -.2165064 -.1851852), wk = .2500000
k( 8) = ( .3750000 .0721688 -.1851852), wk = .2500000
G cutoff = 586.6719 ( 139091 G-vectors) FFT grid: ( 56, 56,132)
G cutoff = 293.3360 ( 49197 G-vectors) smooth grid: ( 36, 36, 96)
nbndx = 552 nbnd = 69 natomwfc = 79 npwx = 1566
nelec = 115.00 nkb = 170 ngl = 5780
The initial density is read from file TOP-fcc.rho
Starting wfc from file
Dynamical memory: 38.46Mb current, 46.24Mb maximum
total cpu time spent up to now is 5.56 secs
iteration # 1 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 5.6
total energy = -545.21310561 ryd
estimated scf accuracy < .00072885 ryd
total cpu time spent up to now is 61.51 secs
iteration # 2 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 4.9
total energy = -545.21357494 ryd
estimated scf accuracy < .00021685 ryd
total cpu time spent up to now is 116.49 secs
iteration # 3 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 4.8
total energy = -545.21362068 ryd
estimated scf accuracy < .00015172 ryd
total cpu time spent up to now is 158.95 secs
iteration # 4 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 4.9
total energy = -545.21372321 ryd
estimated scf accuracy < .00002951 ryd
total cpu time spent up to now is 201.87 secs
iteration # 5 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 4.0
total energy = -545.21373977 ryd
estimated scf accuracy < .00000964 ryd
total cpu time spent up to now is 236.69 secs
iteration # 6 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 4.2
total energy = -545.21374177 ryd
estimated scf accuracy < .00000307 ryd
total cpu time spent up to now is 271.14 secs
iteration # 7 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 2.4
total energy = -545.21374248 ryd
estimated scf accuracy < .00000185 ryd
total cpu time spent up to now is 299.65 secs
iteration # 8 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 4.0
k = .1250 .2165 -.1852 ( 6180 PWs) bands (ev):
-7.2477 -1.7434 -.7444 -.7095 -.5273 -.4958 -.3968 -.3747
-.3043 -.2538 -.2395 -.1875 -.0612 .0155 .0834 .3929
.3938 .5332 1.2301 1.3227 1.3813 1.3969 1.7024 1.8159
1.8469 1.8701 1.8891 1.9914 2.1442 2.1962 2.2459 2.3119
2.3928 2.4777 2.6041 2.8370 2.8450 2.8748 3.2215 3.3884
3.5430 3.5828 3.6290 3.6468 3.7289 3.7737 3.8169 3.9227
4.1761 4.2916 4.3907 4.4351 4.5498 4.6021 4.6124 4.6701
4.7896 4.8205 4.9340 4.9671 5.0524 5.0935 5.2710 5.2895
5.3165 5.4313 6.1179 6.1803 6.6258
k = .1250 .5052 -.1852 ( 6146 PWs) bands (ev):
-7.2318 -.8086 -.6619 -.6082 -.3990 .0563 .0685 .1160
.1565 .2191 .3331 .4207 .4482 .5017 .5853 .8592
.8905 .9882 1.0309 1.2390 1.3153 1.4296 1.4618 1.5609
1.6637 1.8417 1.9571 2.1035 2.1921 2.2248 2.2697 2.3285
2.3622 2.3878 2.4671 2.5655 2.6039 2.7430 2.7791 2.8065
2.8720 2.9347 2.9972 3.0244 3.0949 3.4186 3.4444 3.5384
3.6002 3.7032 3.7603 3.8443 3.8981 3.9922 4.1559 4.2569
4.3405 4.4054 4.5367 4.6087 4.7722 4.8995 4.9741 5.0193
5.1308 5.2261 5.2529 6.2738 6.5433
k = .1250 -.3608 -.1852 ( 6170 PWs) bands (ev):
-7.2385 -1.3028 -.6966 -.6411 -.3752 -.2166 -.1355 -.1083
-.0671 -.0196 .0933 .1334 .1581 .1779 .2935 .6141
.7610 .8668 1.1892 1.2440 1.3534 1.4478 1.5268 1.5935
1.8630 1.8776 1.9126 2.0182 2.0899 2.2149 2.3164 2.3628
2.4346 2.5237 2.5457 2.5699 2.6182 2.8515 3.1046 3.2135
3.2582 3.2974 3.3769 3.4200 3.4813 3.5483 3.5761 3.6174
3.6829 3.7162 3.8261 4.0670 4.1253 4.2556 4.2973 4.4648
4.4914 4.5769 4.7469 4.8329 4.9137 4.9746 5.0476 5.2010
5.2471 5.3082 5.6768 6.0748 6.4073
k = .1250 -.0722 -.1852 ( 6156 PWs) bands (ev):
-7.2542 -1.9882 -.8065 -.7862 -.6764 -.6410 -.5497 -.5135
-.4928 -.4204 -.3661 -.3477 -.1672 -.0365 -.0191 .2152
.2700 .2705 1.2159 1.3481 1.3623 1.4025 1.7751 1.7867
1.8027 1.8583 1.9676 2.0094 2.1473 2.2025 2.2639 2.2786
2.3162 2.4928 2.6330 2.6515 3.0381 3.0542 3.5434 3.6169
3.6477 3.6960 3.7245 3.7394 3.8390 3.9270 3.9296 4.1882
4.3231 4.5928 4.7199 4.7400 4.7829 4.8270 4.8509 4.9216
4.9826 4.9988 5.0253 5.1251 5.2784 5.3008 5.4496 5.4629
5.4778 5.5436 6.0449 6.3193 6.9439
k = .3750 .3608 -.1852 ( 6146 PWs) bands (ev):
-7.2319 -.8084 -.6609 -.6096 -.3987 .0562 .0686 .1160
.1565 .2188 .3332 .4208 .4483 .5018 .5852 .8592
.8904 .9881 1.0306 1.2391 1.3149 1.4297 1.4617 1.5608
1.6637 1.8421 1.9572 2.1038 2.1922 2.2252 2.2693 2.3285
2.3623 2.3879 2.4677 2.5651 2.6039 2.7426 2.7795 2.8064
2.8718 2.9349 2.9968 3.0241 3.0950 3.4186 3.4443 3.5384
3.6001 3.7031 3.7603 3.8442 3.8980 3.9923 4.1559 4.2569
4.3406 4.4055 4.5367 4.6087 4.7721 4.8996 4.9741 5.0193
5.1306 5.2260 5.2529 6.2739 6.5433
k = .3750 .6495 -.1852 ( 6112 PWs) bands (ev):
-7.2290 -.6939 -.6153 -.3433 -.3111 .0440 .2550 .2843
.3536 .3579 .4518 .5097 .5680 .6256 .6551 .8052
.8875 .9622 .9700 1.2846 1.3116 1.3255 1.5763 1.6109
1.8104 1.8667 1.9355 1.9627 1.9868 2.0073 2.0578 2.0960
2.1346 2.3111 2.3433 2.4022 2.5569 2.6225 2.6412 2.6515
2.7016 2.7698 2.8555 2.9209 3.2712 3.3565 3.5231 3.5811
3.7023 3.7469 3.7608 3.8622 3.9697 4.1181 4.2500 4.4064
4.4483 4.6572 4.6675 4.6960 4.7674 4.8512 4.8994 4.9645
5.0165 5.0572 5.2268 5.5065 5.9094
k = .3750 -.2165 -.1852 ( 6154 PWs) bands (ev):
-7.2357 -1.1265 -.6946 -.6221 -.4488 -.1047 -.0837 -.0320
-.0088 .1404 .2115 .2471 .2908 .3113 .3253 .6488
.9374 .9587 1.1179 1.2964 1.3522 1.3917 1.4688 1.5804
1.7550 1.8712 1.9585 2.1179 2.1606 2.2435 2.3372 2.4115
2.4420 2.4809 2.5461 2.5927 2.6914 2.7242 2.9810 3.0785
3.1122 3.1959 3.2521 3.3297 3.3487 3.4237 3.4648 3.5136
3.5914 3.6952 3.7010 4.0285 4.0380 4.1504 4.2533 4.2946
4.3866 4.4371 4.4791 4.5999 4.7178 4.9501 5.0587 5.1162
5.1287 5.3194 5.3453 6.0982 7.1719
k = .3750 .0722 -.1852 ( 6170 PWs) bands (ev):
-7.2385 -1.3027 -.6950 -.6429 -.3749 -.2165 -.1351 -.1083
-.0671 -.0199 .0929 .1333 .1581 .1779 .2935 .6141
.7610 .8668 1.1885 1.2441 1.3537 1.4472 1.5269 1.5949
1.8630 1.8776 1.9126 2.0180 2.0898 2.2151 2.3164 2.3628
2.4348 2.5238 2.5457 2.5699 2.6182 2.8511 3.1047 3.2135
3.2583 3.2974 3.3768 3.4198 3.4814 3.5482 3.5759 3.6177
3.6830 3.7160 3.8259 4.0669 4.1253 4.2555 4.2973 4.4649
4.4915 4.5767 4.7469 4.8329 4.9138 4.9746 5.0476 5.2009
5.2470 5.3082 5.6771 6.0745 6.4073
the Fermi energy is 4.6669 ev
! total energy = -545.21374359 ryd
estimated scf accuracy < .00000016 ryd
band energy sum = 15.56828740 ryd
one-electron contribution = -2114.48297326 ryd
hartree contribution = 1132.57803104 ryd
xc contribution = -103.88093227 ryd
ewald contribution = 540.57670807 ryd
scf in/out correction = -.00741985 ryd
correction for metals = -.00457717 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = .01178589 .00671649 -.00370617
atom 2 type 1 force = -.01165606 .00670024 -.00383326
atom 3 type 1 force = .00005964 -.01367884 -.00324235
atom 4 type 2 force = -.00039172 .00052728 .01765618
atom 5 type 3 force = .00121949 -.00092669 .02380124
atom 6 type 3 force = .00135980 -.00076028 -.00695406
atom 7 type 3 force = -.00012820 .00261244 -.00640033
atom 8 type 3 force = -.00234086 -.00118075 -.00639205
atom 9 type 3 force = .00105344 -.00059192 -.01550843
atom 10 type 3 force = -.00016400 .00099932 -.01525184
atom 11 type 3 force = .00038398 -.00022161 -.02050865
atom 12 type 3 force = -.00094181 -.00033875 -.01522757
atom 13 type 3 force = -.00023035 .00015061 .00844688
atom 14 type 3 force = .00146416 .00040259 .01574347
atom 15 type 3 force = -.00185215 .00106313 .01562834
atom 16 type 3 force = .00037876 -.00147325 .01574860
Total force = .267804 Total SCF correction = .002682
EPSE = .10E-03 EPSF = .10E-02 UPSCALE = 10.00
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 1, scf threshold 2.01E-07
H -.164620776 -.094861776 1.255636555
H .164775276 -.094817290 1.255367562
H .000005758 .190411262 1.254494619
C -.000037829 .000050920 1.190395662
Rh .000117768 -.000089492 .807751880
Rh .750131092 -.433085991 .804781792
Rh .499987468 .000252287 .804835267
Rh .249773864 -.433126596 .804836067
Rh -.249999925 .144337556 .408248177
Rh .000000000 -.288675013 .408248177
Rh .499999849 -.288675013 .408248177
Rh .249999925 .144337556 .408248177
Rh -.499999849 .288675013 .000000000
Rh -.249999925 -.144337556 .000000000
Rh .249999925 -.144337556 .000000000
Rh .000000000 .288675013 .000000000
Writing file TOP-fcc.save
file written
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 344.26 secs
iteration # 1 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-09, avg # of iterations = 5.6
total energy = -545.21416635 ryd
estimated scf accuracy < .00132031 ryd
total cpu time spent up to now is 413.16 secs
iteration # 2 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-09, avg # of iterations = 4.2
total energy = -545.21438725 ryd
estimated scf accuracy < .00079690 ryd
total cpu time spent up to now is 462.80 secs
iteration # 3 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-09, avg # of iterations = 4.1
total energy = -545.21478047 ryd
estimated scf accuracy < .00029434 ryd
total cpu time spent up to now is 500.39 secs
iteration # 4 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-09, avg # of iterations = 5.0
total energy = -545.21492613 ryd
estimated scf accuracy < .00002815 ryd
total cpu time spent up to now is 539.44 secs
iteration # 5 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-09, avg # of iterations = 2.2
total energy = -545.21493462 ryd
estimated scf accuracy < .00001234 ryd
total cpu time spent up to now is 572.98 secs
iteration # 6 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-09, avg # of iterations = 3.2
total energy = -545.21493753 ryd
estimated scf accuracy < .00000257 ryd
total cpu time spent up to now is 601.60 secs
iteration # 7 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 2.24E-09, avg # of iterations = 2.2
total energy = -545.21493828 ryd
estimated scf accuracy < .00000136 ryd
total cpu time spent up to now is 626.49 secs
iteration # 8 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 2.6
total energy = -545.21493888 ryd
estimated scf accuracy < .00000040 ryd
total cpu time spent up to now is 662.83 secs
iteration # 9 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 3.47E-10, avg # of iterations = 3.8
k = .1250 .2165 -.1852 ( 6180 PWs) bands (ev):
-7.3131 -1.7447 -.7759 -.7405 -.5324 -.5021 -.4024 -.3844
-.2998 -.2579 -.2446 -.1905 -.0658 .0083 .0764 .3908
.3915 .5314 1.2261 1.3260 1.3780 1.3974 1.7002 1.8142
1.8457 1.8660 1.8859 1.9941 2.1431 2.1942 2.2471 2.3131
2.3913 2.4766 2.6041 2.8351 2.8414 2.8713 3.2206 3.3857
3.5418 3.5804 3.6265 3.6472 3.7279 3.7718 3.8151 3.9209
4.1683 4.2921 4.3890 4.4339 4.5480 4.5993 4.6126 4.6676
4.7878 4.8201 4.9322 4.9660 5.0524 5.0892 5.2673 5.2871
5.3176 5.4275 6.1168 6.1793 6.6304
k = .1250 .5052 -.1852 ( 6146 PWs) bands (ev):
-7.2977 -.8257 -.6937 -.6555 -.4002 .0535 .0695 .1142
.1548 .2185 .3371 .4196 .4457 .4988 .5833 .8573
.8883 .9886 1.0295 1.2401 1.3136 1.4259 1.4597 1.5556
1.6606 1.8377 1.9557 2.1047 2.1871 2.2229 2.2660 2.3273
2.3605 2.3855 2.4681 2.5633 2.6020 2.7399 2.7786 2.8081
2.8677 2.9304 2.9978 3.0276 3.0958 3.4167 3.4417 3.5361
3.5997 3.7010 3.7574 3.8447 3.8965 3.9922 4.1537 4.2550
4.3387 4.4040 4.5335 4.6074 4.7705 4.8977 4.9706 5.0173
5.1282 5.2230 5.2535 6.2771 6.5417
k = .1250 -.3608 -.1852 ( 6170 PWs) bands (ev):
-7.3041 -1.3043 -.7390 -.6845 -.3777 -.2199 -.1388 -.1087
-.0691 -.0205 .0915 .1292 .1537 .1769 .2909 .6117
.7588 .8653 1.1954 1.2396 1.3506 1.4443 1.5260 1.5935
1.8626 1.8734 1.9096 2.0163 2.0883 2.2144 2.3141 2.3625
2.4336 2.5203 2.5459 2.5671 2.6169 2.8548 3.1026 3.2116
3.2527 3.2954 3.3732 3.4222 3.4775 3.5431 3.5711 3.6204
3.6815 3.7158 3.8273 4.0629 4.1232 4.2551 4.2978 4.4633
4.4900 4.5720 4.7466 4.8303 4.9124 4.9721 5.0457 5.1970
5.2485 5.3063 5.6790 6.0696 6.4058
k = .1250 -.0722 -.1852 ( 6156 PWs) bands (ev):
-7.3194 -1.9894 -.8244 -.8070 -.6815 -.6412 -.5631 -.5346
-.5004 -.4154 -.3696 -.3522 -.1715 -.0479 -.0317 .2130
.2681 .2687 1.2130 1.3438 1.3601 1.4050 1.7725 1.7820
1.8026 1.8561 1.9691 2.0086 2.1474 2.1995 2.2686 2.2781
2.3154 2.4910 2.6311 2.6528 3.0336 3.0500 3.5433 3.6157
3.6452 3.6953 3.7233 3.7366 3.8362 3.9259 3.9281 4.1892
4.3211 4.5868 4.7175 4.7381 4.7831 4.8250 4.8485 4.9204
4.9806 4.9933 5.0236 5.1237 5.2769 5.2989 5.4484 5.4607
5.4761 5.5416 6.0460 6.3142 6.9516
k = .3750 .3608 -.1852 ( 6146 PWs) bands (ev):
-7.2977 -.8251 -.6926 -.6573 -.4000 .0534 .0696 .1142
.1547 .2182 .3371 .4197 .4457 .4989 .5833 .8573
.8883 .9886 1.0293 1.2402 1.3133 1.4260 1.4596 1.5556
1.6606 1.8380 1.9558 2.1049 2.1872 2.2232 2.2657 2.3274
2.3605 2.3856 2.4687 2.5630 2.6021 2.7395 2.7789 2.8080
2.8676 2.9306 2.9977 3.0272 3.0958 3.4167 3.4416 3.5360
3.5996 3.7010 3.7574 3.8446 3.8964 3.9923 4.1537 4.2550
4.3388 4.4040 4.5335 4.6074 4.7705 4.8978 4.9706 5.0173
5.1281 5.2229 5.2534 6.2771 6.5417
k = .3750 .6495 -.1852 ( 6112 PWs) bands (ev):
-7.2950 -.7410 -.6660 -.3421 -.3138 .0434 .2559 .2831
.3487 .3610 .4600 .5080 .5654 .6230 .6532 .8051
.8890 .9571 .9662 1.2850 1.3074 1.3232 1.5740 1.6091
1.8098 1.8585 1.9269 1.9586 1.9893 2.0025 2.0547 2.0914
2.1333 2.3126 2.3479 2.4033 2.5527 2.6186 2.6381 2.6442
2.7032 2.7799 2.8495 2.9240 3.2721 3.3547 3.5199 3.5788
3.7004 3.7488 3.7565 3.8599 3.9672 4.1166 4.2487 4.4054
4.4465 4.6540 4.6665 4.6948 4.7656 4.8501 4.8940 4.9608
5.0194 5.0562 5.2233 5.5048 5.9104
k = .3750 -.2165 -.1852 ( 6154 PWs) bands (ev):
-7.3014 -1.1286 -.7362 -.6699 -.4507 -.1081 -.0834 -.0351
-.0117 .1486 .2065 .2415 .2867 .3103 .3235 .6463
.9333 .9599 1.1213 1.2931 1.3494 1.3925 1.4671 1.5770
1.7492 1.8692 1.9570 2.1220 2.1525 2.2428 2.3358 2.4096
2.4399 2.4809 2.5440 2.5918 2.6927 2.7235 2.9796 3.0742
3.1101 3.1916 3.2476 3.3329 3.3471 3.4215 3.4601 3.5124
3.5914 3.6974 3.6997 4.0295 4.0374 4.1455 4.2524 4.2927
4.3850 4.4313 4.4783 4.5981 4.7186 4.9482 5.0564 5.1132
5.1278 5.3155 5.3468 6.0956 7.1759
k = .3750 .0722 -.1852 ( 6170 PWs) bands (ev):
-7.3041 -1.3042 -.7369 -.6868 -.3775 -.2199 -.1385 -.1087
-.0691 -.0207 .0912 .1291 .1537 .1769 .2909 .6117
.7588 .8653 1.1948 1.2397 1.3508 1.4438 1.5260 1.5947
1.8626 1.8734 1.9095 2.0162 2.0882 2.2146 2.3141 2.3624
2.4338 2.5204 2.5459 2.5671 2.6169 2.8544 3.1026 3.2116
3.2529 3.2953 3.3731 3.4220 3.4775 3.5431 3.5709 3.6206
3.6816 3.7156 3.8272 4.0629 4.1232 4.2550 4.2978 4.4634
4.4901 4.5718 4.7466 4.8303 4.9125 4.9721 5.0456 5.1970
5.2484 5.3063 5.6792 6.0694 6.4058
the Fermi energy is 4.6649 ev
! total energy = -545.21493911 ryd
estimated scf accuracy < .00000008 ryd
band energy sum = 15.53213187 ryd
one-electron contribution = -2113.71730671 ryd
hartree contribution = 1132.19161922 ryd
xc contribution = -103.90166040 ryd
ewald contribution = 540.21697879 ryd
scf in/out correction = -.00528908 ryd
correction for metals = -.00457001 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = .00234115 .00132729 .00088556
atom 2 type 1 force = -.00258057 .00149148 .00063812
atom 3 type 1 force = .00002531 -.00261930 .00132272
atom 4 type 2 force = .00005028 .00003018 .00606965
atom 5 type 3 force = .00088305 -.00066323 .01838947
atom 6 type 3 force = .00076410 -.00043972 -.00588275
atom 7 type 3 force = -.00003292 .00181341 -.00530536
atom 8 type 3 force = -.00159425 -.00088164 -.00530449
atom 9 type 3 force = .00208308 -.00118767 -.01519147
atom 10 type 3 force = -.00017058 .00212389 -.01504123
atom 11 type 3 force = .00040691 -.00023525 -.02116055
atom 12 type 3 force = -.00192888 -.00090262 -.01500477
atom 13 type 3 force = -.00016321 .00010815 .00865452
atom 14 type 3 force = .00148100 .00043543 .01565928
atom 15 type 3 force = -.00192253 .00110374 .01560821
atom 16 type 3 force = .00035807 -.00150415 .01566309
Total force = .199434 Total SCF correction = .002032
searching for next position (pslinmin)...
Eold = -545.21374359
Etot = -545.21493911
DEold = -.04022652
DEtot = -.01910679
linmin: 3rd order interpolation
Enext = -545.21527866 Xnext= 1.879801
....
Search of equilibrium positions: iteration # 23, scf threshold 2.27E-07
H -.163988426 -.094362117 1.277771278
H .163983062 -.094303192 1.277379545
H -.000059284 .189649091 1.278223691
C -.000141043 .000498270 1.211965743
Rh .000252186 -.000100096 .828371430
Rh .748923448 -.432494518 .802069842
Rh .500198910 -.000042957 .802562713
Rh .250065866 -.433314112 .802556933
Rh -.249999925 .144337556 .408248177
Rh .000000000 -.288675013 .408248177
Rh .499999849 -.288675013 .408248177
Rh .249999925 .144337556 .408248177
Rh -.499999849 .288675013 .000000000
Rh -.249999925 -.144337556 .000000000
Rh .249999925 -.144337556 .000000000
Rh .000000000 .288675013 .000000000
Writing file TOP-fcc.save
file written
NEW-OLD atomic charge density approx. for the potential
Extrapolating wave-functions (first order) ...
total cpu time spent up to now is 7164.75 secs
iteration # 1 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 3.67E-09, avg # of iterations = 6.0
total energy = -545.21450737 ryd
estimated scf accuracy < .00386725 ryd
total cpu time spent up to now is 7234.82 secs
iteration # 2 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 3.67E-09, avg # of iterations = 5.0
total energy = -545.21708531 ryd
estimated scf accuracy < .00109018 ryd
total cpu time spent up to now is 7279.40 secs
iteration # 3 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 3.67E-09, avg # of iterations = 4.8
total energy = -545.21772654 ryd
estimated scf accuracy < .00034629 ryd
total cpu time spent up to now is 7322.72 secs
iteration # 4 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 3.67E-09, avg # of iterations = 4.1
total energy = -545.21789971 ryd
estimated scf accuracy < .00008918 ryd
total cpu time spent up to now is 7383.87 secs
iteration # 5 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 3.67E-09, avg # of iterations = 4.1
total energy = -545.21792853 ryd
estimated scf accuracy < .00001411 ryd
total cpu time spent up to now is 7427.11 secs
iteration # 6 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 3.67E-09, avg # of iterations = 2.6
total energy = -545.21793240 ryd
estimated scf accuracy < .00000793 ryd
total cpu time spent up to now is 7452.55 secs
iteration # 7 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 3.67E-09, avg # of iterations = 4.1
total energy = -545.21793657 ryd
estimated scf accuracy < .00000213 ryd
total cpu time spent up to now is 7482.44 secs
iteration # 8 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.85E-09, avg # of iterations = 2.2
total energy = -545.21793704 ryd
estimated scf accuracy < .00000117 ryd
total cpu time spent up to now is 7507.87 secs
iteration # 9 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.01E-09, avg # of iterations = 3.4
k = .1250 .2165 -.1852 ( 6180 PWs) bands (ev):
-7.2434 -1.7536 -.6642 -.6346 -.5537 -.4776 -.4118 -.3678
-.2957 -.2731 -.2615 -.1909 -.0762 .0231 .0821 .3665
.3776 .5122 1.1926 1.3281 1.3581 1.4119 1.6827 1.7865
1.8207 1.8351 1.8594 2.0089 2.1295 2.1657 2.2658 2.3145
2.3801 2.4748 2.5904 2.8033 2.8119 2.8505 3.1767 3.3536
3.5111 3.5445 3.5850 3.6292 3.7166 3.7443 3.7937 3.8914
4.0897 4.2846 4.3594 4.4099 4.5151 4.5690 4.5982 4.6280
4.7561 4.7981 4.8997 4.9292 5.0297 5.0568 5.2170 5.2551
5.3120 5.3740 6.0916 6.1578 6.6029
k = .1250 .5052 -.1852 ( 6146 PWs) bands (ev):
-7.2290 -.7919 -.5936 -.5276 -.4041 .0280 .0698 .1073
.1632 .2147 .3501 .4156 .4386 .4994 .5838 .8381
.8684 .9970 1.0217 1.2380 1.3116 1.3991 1.4390 1.5212
1.6285 1.7835 1.9379 2.0798 2.1329 2.1952 2.2188 2.3048
2.3308 2.3687 2.4718 2.5403 2.5753 2.6935 2.7471 2.8123
2.8558 2.8998 2.9629 3.0615 3.1387 3.3910 3.4175 3.5009
3.5797 3.6686 3.7393 3.8358 3.8676 3.9786 4.1246 4.2185
4.3104 4.3813 4.4957 4.5845 4.7411 4.8689 4.9191 4.9858
5.0919 5.1789 5.2479 6.2262 6.5141
k = .1250 -.3608 -.1852 ( 6170 PWs) bands (ev):
-7.2350 -1.3084 -.6071 -.5568 -.3838 -.2307 -.1388 -.1109
-.0795 -.0208 .0806 .1025 .1338 .2160 .2926 .5924
.7348 .8538 1.2023 1.2308 1.3278 1.4155 1.5243 1.5923
1.8294 1.8581 1.8840 1.9826 2.0716 2.2014 2.2842 2.3507
2.4142 2.4864 2.5378 2.5495 2.6177 2.8472 3.0787 3.1820
3.1977 3.2557 3.3244 3.4230 3.4303 3.4850 3.5445 3.6343
3.6719 3.7066 3.8366 4.0188 4.0962 4.2202 4.2954 4.4345
4.4626 4.5195 4.7251 4.7946 4.8864 4.9293 5.0139 5.1496
5.2445 5.2790 5.6578 6.0124 6.3790
k = .1250 -.0722 -.1852 ( 6156 PWs) bands (ev):
-7.2492 -2.0000 -.7562 -.7297 -.7095 -.6240 -.5522 -.4956
-.4867 -.3971 -.3772 -.3552 -.1887 -.0366 -.0187 .1939
.2441 .2564 1.1824 1.3261 1.3377 1.4235 1.7386 1.7490
1.7898 1.8251 1.9685 1.9946 2.1456 2.1782 2.2614 2.2982
2.3505 2.4680 2.6054 2.6478 2.9952 3.0158 3.5045 3.5927
3.6039 3.6749 3.6960 3.7053 3.7969 3.9086 3.9101 4.1704
4.2796 4.5131 4.6787 4.6907 4.7708 4.7946 4.8181 4.9002
4.9318 4.9474 4.9861 5.0992 5.2447 5.2743 5.4164 5.4252
5.4559 5.5092 6.0254 6.2399 6.9652
k = .3750 .3608 -.1852 ( 6146 PWs) bands (ev):
-7.2290 -.7919 -.5941 -.5269 -.4044 .0278 .0698 .1070
.1632 .2148 .3503 .4155 .4387 .4992 .5838 .8381
.8684 .9969 1.0221 1.2377 1.3120 1.3990 1.4394 1.5215
1.6287 1.7835 1.9380 2.0791 2.1331 2.1951 2.2190 2.3045
2.3307 2.3685 2.4713 2.5405 2.5754 2.6937 2.7471 2.8124
2.8559 2.9000 2.9628 3.0618 3.1390 3.3912 3.4174 3.5010
3.5799 3.6684 3.7396 3.8358 3.8679 3.9783 4.1244 4.2183
4.3105 4.3812 4.4956 4.5846 4.7411 4.8689 4.9191 4.9860
5.0920 5.1788 5.2477 6.2260 6.5141
k = .3750 .6495 -.1852 ( 6112 PWs) bands (ev):
-7.2264 -.6057 -.5324 -.3378 -.3249 .0421 .2632 .2681
.3091 .3835 .4952 .5041 .5514 .6195 .6553 .7976
.9195 .9224 .9521 1.2640 1.2836 1.3093 1.5561 1.5862
1.7617 1.7831 1.8941 1.9341 1.9467 1.9918 2.0222 2.0524
2.1007 2.2983 2.3286 2.4125 2.5154 2.5693 2.5952 2.6313
2.6970 2.7937 2.8449 2.9604 3.2797 3.3383 3.4866 3.5490
3.6841 3.7013 3.7403 3.8414 3.9440 4.0822 4.2180 4.3764
4.4283 4.6039 4.6448 4.6781 4.7385 4.8086 4.8342 4.9238
5.0252 5.0323 5.1894 5.4788 5.8945
k = .3750 -.2165 -.1852 ( 6154 PWs) bands (ev):
-7.2324 -1.1294 -.6087 -.5388 -.4547 -.1281 -.0843 -.0359
-.0143 .1709 .1977 .2098 .2553 .3305 .3414 .6269
.8962 .9692 1.1387 1.2578 1.3339 1.3883 1.4641 1.5480
1.7151 1.8367 1.9391 2.0844 2.1261 2.2212 2.3068 2.3881
2.4068 2.4702 2.5204 2.6144 2.6714 2.7166 2.9561 3.0373
3.0685 3.1504 3.1979 3.3156 3.3227 3.4023 3.4517 3.4902
3.5799 3.6913 3.7078 4.0145 4.0182 4.1008 4.2254 4.2582
4.3640 4.3760 4.4659 4.5686 4.7040 4.9188 5.0097 5.0757
5.1026 5.2658 5.3433 6.0264 7.1419
k = .3750 .0722 -.1852 ( 6170 PWs) bands (ev):
-7.2350 -1.3085 -.6079 -.5558 -.3840 -.2305 -.1390 -.1114
-.0795 -.0208 .0806 .1024 .1339 .2161 .2929 .5923
.7348 .8537 1.2022 1.2314 1.3278 1.4159 1.5243 1.5910
1.8296 1.8583 1.8840 1.9825 2.0722 2.2014 2.2842 2.3511
2.4139 2.4864 2.5377 2.5496 2.6172 2.8478 3.0787 3.1821
3.1980 3.2555 3.3245 3.4228 3.4302 3.4853 3.5445 3.6341
3.6720 3.7064 3.8369 4.0187 4.0962 4.2204 4.2956 4.4344
4.4624 4.5197 4.7251 4.7946 4.8864 4.9296 5.0140 5.1494
5.2443 5.2790 5.6574 6.0126 6.3790
the Fermi energy is 4.6330 ev
! total energy = -545.21793755 ryd
estimated scf accuracy < .00000019 ryd
band energy sum = 15.44198397 ryd
one-electron contribution = -2084.53113610 ryd
hartree contribution = 1117.52221288 ryd
xc contribution = -103.86501736 ryd
ewald contribution = 525.66077436 ryd
scf in/out correction = -.01709389 ryd
correction for metals = -.00477133 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -.00066749 -.00042489 -.00045945
atom 2 type 1 force = .00046828 -.00028717 -.00054887
atom 3 type 1 force = .00001866 .00093544 -.00065161
atom 4 type 2 force = .00015147 -.00033200 .00035358
atom 5 type 3 force = .00033397 -.00025581 .00108313
atom 6 type 3 force = .00206111 -.00100779 .00060288
atom 7 type 3 force = -.00039517 .00181207 .00049660
atom 8 type 3 force = -.00178202 -.00038500 .00051573
atom 9 type 3 force = .00841086 -.00492241 -.01110622
atom 10 type 3 force = -.00032268 .00936658 -.01052402
atom 11 type 3 force = .00042499 -.00028124 -.02460764
atom 12 type 3 force = -.00827873 -.00446938 -.01062880
atom 13 type 3 force = .00013219 -.00009491 .00953117
atom 14 type 3 force = .00139962 .00058694 .01517454
atom 15 type 3 force = -.00215621 .00125364 .01559871
atom 16 type 3 force = .00020116 -.00149409 .01517026
Total force = .172167 Total SCF correction = .002525
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 24, scf threshold 1.24E-07
H -.164121892 -.094451679 1.276574634
H .164111638 -.094381756 1.276176682
H -.000052411 .189818792 1.276940084
C -.000134495 .000459297 1.211149114
Rh .000308233 -.000147929 .827891711
Rh .749176011 -.432620307 .801977819
Rh .500158573 .000189911 .802472419
Rh .249846958 -.433373050 .802468498
Rh -.249999925 .144337556 .408248177
Rh .000000000 -.288675013 .408248177
Rh .499999849 -.288675013 .408248177
Rh .249999925 .144337556 .408248177
Rh -.499999849 .288675013 .000000000
Rh -.249999925 -.144337556 .000000000
Rh .249999925 -.144337556 .000000000
Rh .000000000 .288675013 .000000000
Writing file TOP-fcc.save
file written
NEW-OLD atomic charge density approx. for the potential
Extrapolating wave-functions (first order) ...
total cpu time spent up to now is 7548.18 secs
iteration # 1 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.98E-09, avg # of iterations = 6.0
total energy = -545.21616595 ryd
estimated scf accuracy < .00195288 ryd
total cpu time spent up to now is 7619.60 secs
iteration # 2 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.98E-09, avg # of iterations = 5.0
total energy = -545.21739137 ryd
estimated scf accuracy < .00066176 ryd
total cpu time spent up to now is 7665.25 secs
iteration # 3 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.98E-09, avg # of iterations = 4.8
total energy = -545.21789128 ryd
estimated scf accuracy < .00011561 ryd
total cpu time spent up to now is 7708.75 secs
iteration # 4 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.98E-09, avg # of iterations = 4.1
total energy = -545.21795256 ryd
estimated scf accuracy < .00002496 ryd
total cpu time spent up to now is 7740.48 secs
iteration # 5 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.98E-09, avg # of iterations = 4.1
total energy = -545.21796023 ryd
estimated scf accuracy < .00000566 ryd
total cpu time spent up to now is 7772.09 secs
iteration # 6 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.98E-09, avg # of iterations = 3.2
total energy = -545.21796219 ryd
estimated scf accuracy < .00000263 ryd
total cpu time spent up to now is 7800.01 secs
iteration # 7 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.98E-09, avg # of iterations = 3.5
total energy = -545.21796339 ryd
estimated scf accuracy < .00000097 ryd
total cpu time spent up to now is 7826.83 secs
iteration # 8 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.42E-10, avg # of iterations = 2.4
total energy = -545.21796366 ryd
estimated scf accuracy < .00000042 ryd
total cpu time spent up to now is 7849.29 secs
iteration # 9 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 3.65E-10, avg # of iterations = 3.0
k = .1250 .2165 -.1852 ( 6180 PWs) bands (ev):
-7.2477 -1.7546 -.6720 -.6427 -.5567 -.4816 -.4139 -.3716
-.2963 -.2742 -.2629 -.1925 -.0779 .0207 .0797 .3661
.3767 .5116 1.1918 1.3273 1.3580 1.4103 1.6815 1.7860
1.8204 1.8345 1.8594 2.0074 2.1283 2.1647 2.2642 2.3134
2.3791 2.4733 2.5900 2.8032 2.8112 2.8496 3.1776 3.3532
3.5114 3.5443 3.5849 3.6288 3.7160 3.7442 3.7935 3.8915
4.0901 4.2840 4.3596 4.4091 4.5152 4.5684 4.5980 4.6282
4.7562 4.7980 4.8997 4.9293 5.0304 5.0558 5.2176 5.2554
5.3114 5.3750 6.0915 6.1575 6.6046
k = .1250 .5052 -.1852 ( 6146 PWs) bands (ev):
-7.2332 -.7943 -.6042 -.5399 -.4056 .0271 .0677 .1063
.1613 .2136 .3485 .4146 .4366 .4977 .5818 .8371
.8679 .9954 1.0202 1.2369 1.3102 1.3981 1.4382 1.5201
1.6281 1.7838 1.9372 2.0803 2.1326 2.1944 2.2186 2.3048
2.3295 2.3685 2.4713 2.5405 2.5749 2.6934 2.7473 2.8120
2.8544 2.8990 2.9626 3.0606 3.1368 3.3907 3.4167 3.5014
3.5794 3.6690 3.7381 3.8351 3.8678 3.9784 4.1244 4.2187
4.3105 4.3808 4.4958 4.5841 4.7413 4.8688 4.9199 4.9860
5.0925 5.1793 5.2474 6.2293 6.5139
k = .1250 -.3608 -.1852 ( 6170 PWs) bands (ev):
-7.2392 -1.3097 -.6183 -.5683 -.3858 -.2326 -.1400 -.1124
-.0810 -.0220 .0796 .1017 .1322 .2134 .2906 .5917
.7343 .8529 1.2015 1.2289 1.3273 1.4150 1.5231 1.5906
1.8285 1.8574 1.8835 1.9825 2.0710 2.2007 2.2841 2.3495
2.4137 2.4855 2.5368 2.5488 2.6164 2.8470 3.0781 3.1820
3.1984 3.2557 3.3247 3.4227 3.4304 3.4853 3.5438 3.6334
3.6708 3.7058 3.8359 4.0189 4.0960 4.2204 4.2949 4.4345
4.4623 4.5200 4.7252 4.7945 4.8863 4.9298 5.0141 5.1500
5.2440 5.2789 5.6588 6.0136 6.3787
k = .1250 -.0722 -.1852 ( 6156 PWs) bands (ev):
-7.2536 -2.0010 -.7604 -.7347 -.7118 -.6265 -.5541 -.5011
-.4936 -.3985 -.3785 -.3572 -.1899 -.0394 -.0216 .1933
.2436 .2556 1.1817 1.3259 1.3375 1.4218 1.7385 1.7482
1.7895 1.8248 1.9676 1.9935 2.1448 2.1761 2.2606 2.2964
2.3475 2.4675 2.6052 2.6470 2.9948 3.0153 3.5054 3.5918
3.6043 3.6745 3.6959 3.7048 3.7973 3.9085 3.9099 4.1703
4.2797 4.5139 4.6788 4.6911 4.7705 4.7945 4.8179 4.8996
4.9323 4.9474 4.9864 5.0987 5.2450 5.2739 5.4165 5.4253
5.4555 5.5093 6.0259 6.2416 6.9642
k = .3750 .3608 -.1852 ( 6146 PWs) bands (ev):
-7.2332 -.7943 -.6051 -.5389 -.4059 .0269 .0677 .1061
.1613 .2137 .3487 .4145 .4367 .4975 .5818 .8371
.8678 .9953 1.0206 1.2367 1.3106 1.3980 1.4385 1.5203
1.6282 1.7838 1.9372 2.0796 2.1328 2.1943 2.2188 2.3045
2.3294 2.3683 2.4708 2.5406 2.5749 2.6936 2.7473 2.8120
2.8545 2.8992 2.9626 3.0608 3.1370 3.3908 3.4166 3.5015
3.5795 3.6689 3.7384 3.8351 3.8680 3.9781 4.1243 4.2186
4.3106 4.3808 4.4957 4.5841 4.7413 4.8688 4.9199 4.9862
5.0925 5.1792 5.2472 6.2291 6.5139
k = .3750 .6495 -.1852 ( 6112 PWs) bands (ev):
-7.2306 -.6182 -.5444 -.3383 -.3272 .0405 .2614 .2671
.3083 .3817 .4941 .5021 .5496 .6176 .6535 .7964
.9176 .9211 .9502 1.2628 1.2843 1.3075 1.5553 1.5856
1.7624 1.7833 1.8925 1.9327 1.9464 1.9914 2.0212 2.0520
2.1018 2.2980 2.3289 2.4121 2.5149 2.5698 2.5954 2.6290
2.6971 2.7943 2.8438 2.9588 3.2787 3.3373 3.4862 3.5485
3.6826 3.7019 3.7411 3.8407 3.9435 4.0828 4.2182 4.3776
4.4269 4.6047 4.6446 4.6770 4.7382 4.8091 4.8346 4.9242
5.0247 5.0328 5.1897 5.4786 5.8949
k = .3750 -.2165 -.1852 ( 6154 PWs) bands (ev):
-7.2367 -1.1308 -.6204 -.5503 -.4566 -.1293 -.0864 -.0368
-.0162 .1700 .1961 .2089 .2547 .3283 .3383 .6261
.8956 .9681 1.1369 1.2574 1.3332 1.3873 1.4625 1.5472
1.7136 1.8369 1.9384 2.0842 2.1261 2.2206 2.3067 2.3879
2.4057 2.4695 2.5200 2.6116 2.6717 2.7154 2.9554 3.0373
3.0691 3.1503 3.1980 3.3160 3.3227 3.4019 3.4504 3.4902
3.5792 3.6905 3.7070 4.0144 4.0180 4.1009 4.2254 4.2581
4.3634 4.3767 4.4651 4.5685 4.7040 4.9186 5.0104 5.0763
5.1029 5.2664 5.3428 6.0289 7.1437
k = .3750 .0722 -.1852 ( 6170 PWs) bands (ev):
-7.2392 -1.3097 -.6194 -.5670 -.3861 -.2325 -.1402 -.1129
-.0810 -.0220 .0796 .1017 .1323 .2134 .2909 .5916
.7343 .8528 1.2015 1.2295 1.3274 1.4154 1.5231 1.5894
1.8287 1.8576 1.8835 1.9824 2.0714 2.2006 2.2842 2.3498
2.4134 2.4854 2.5367 2.5489 2.6160 2.8475 3.0781 3.1821
3.1987 3.2555 3.3248 3.4225 3.4303 3.4855 3.5439 3.6332
3.6709 3.7056 3.8363 4.0189 4.0960 4.2205 4.2951 4.4344
4.4621 4.5201 4.7251 4.7945 4.8863 4.9300 5.0142 5.1499
5.2438 5.2790 5.6584 6.0137 6.3787
the Fermi energy is 4.6330 ev
! total energy = -545.21796388 ryd
estimated scf accuracy < .00000006 ryd
band energy sum = 15.43201455 ryd
one-electron contribution = -2085.99033407 ryd
hartree contribution = 1118.26201161 ryd
xc contribution = -103.86823756 ryd
ewald contribution = 526.38334560 ryd
scf in/out correction = .00891938 ryd
correction for metals = -.00474946 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -.00040526 -.00027094 -.00009159
atom 2 type 1 force = .00031681 -.00020433 -.00011991
atom 3 type 1 force = .00001251 .00044728 -.00031484
atom 4 type 2 force = .00005446 -.00006683 .00042804
atom 5 type 3 force = .00019750 -.00014214 .00043403
atom 6 type 3 force = .00140109 -.00067172 .00070383
atom 7 type 3 force = -.00028000 .00116254 .00062289
atom 8 type 3 force = -.00114496 -.00019472 .00063662
atom 9 type 3 force = .00836906 -.00488853 -.01134963
atom 10 type 3 force = -.00030690 .00932100 -.01088176
atom 11 type 3 force = .00042801 -.00027984 -.02454175
atom 12 type 3 force = -.00823176 -.00445173 -.01096487
atom 13 type 3 force = .00014388 -.00010090 .00952376
atom 14 type 3 force = .00141740 .00059510 .01516727
atom 15 type 3 force = -.00217222 .00126035 .01558428
atom 16 type 3 force = .00020037 -.00151459 .01516363
Total force = .167183 Total SCF correction = .001360
searching for next position (pslinmin)...
Eold = -545.21793755
Etot = -545.21796388
DEold = -.00125606
DEtot = -.00047558
linmin: 3rd order interpolation
Enext = -545.21796519 Xnext= 1.214471
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 25, scf threshold 1.00E-07
H -.164150517 -.094470887 1.276317988
H .164139214 -.094398606 1.275918702
H -.000050937 .189855188 1.276664787
C -.000133091 .000450938 1.210973971
Rh .000320254 -.000158188 .827788825
Rh .749230178 -.432647285 .801958083
Rh .500149921 .000239854 .802453054
Rh .249800009 -.433385690 .802449532
Rh -.249999925 .144337556 .408248177
Rh .000000000 -.288675013 .408248177
Rh .499999849 -.288675013 .408248177
Rh .249999925 .144337556 .408248177
Rh -.499999849 .288675013 .000000000
Rh -.249999925 -.144337556 .000000000
Rh .249999925 -.144337556 .000000000
Rh .000000000 .288675013 .000000000
Writing file TOP-fcc.save
file written
NEW-OLD atomic charge density approx. for the potential
Extrapolating wave-functions (first order) ...
total cpu time spent up to now is 7888.54 secs
iteration # 1 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.08E-09, avg # of iterations = 5.2
total energy = -545.21793508 ryd
estimated scf accuracy < .00003760 ryd
total cpu time spent up to now is 7951.90 secs
iteration # 2 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.08E-09, avg # of iterations = 4.1
total energy = -545.21796084 ryd
estimated scf accuracy < .00000900 ryd
total cpu time spent up to now is 7984.42 secs
iteration # 3 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.08E-09, avg # of iterations = 3.1
total energy = -545.21796449 ryd
estimated scf accuracy < .00000419 ryd
total cpu time spent up to now is 8015.12 secs
iteration # 4 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.08E-09, avg # of iterations = 2.0
total energy = -545.21796649 ryd
estimated scf accuracy < .00000114 ryd
total cpu time spent up to now is 8041.50 secs
iteration # 5 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 9.93E-10, avg # of iterations = 2.9
total energy = -545.21796681 ryd
estimated scf accuracy < .00000018 ryd
total cpu time spent up to now is 8067.80 secs
iteration # 6 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.58E-10, avg # of iterations = 2.1
k = .1250 .2165 -.1852 ( 6180 PWs) bands (ev):
-7.2479 -1.7548 -.6734 -.6441 -.5571 -.4822 -.4142 -.3721
-.2963 -.2743 -.2631 -.1927 -.0780 .0204 .0794 .3662
.3767 .5116 1.1918 1.3273 1.3582 1.4104 1.6815 1.7861
1.8206 1.8346 1.8595 2.0072 2.1282 2.1647 2.2641 2.3133
2.3791 2.4731 2.5901 2.8033 2.8112 2.8496 3.1780 3.3533
3.5118 3.5445 3.5851 3.6289 3.7161 3.7444 3.7937 3.8917
4.0904 4.2840 4.3598 4.4091 4.5155 4.5685 4.5982 4.6285
4.7565 4.7982 4.9000 4.9296 5.0307 5.0558 5.2179 5.2556
5.3115 5.3755 6.0916 6.1576 6.6053
k = .1250 .5052 -.1852 ( 6146 PWs) bands (ev):
-7.2334 -.7947 -.6060 -.5420 -.4058 .0271 .0674 .1063
.1610 .2135 .3483 .4145 .4364 .4975 .5816 .8370
.8679 .9953 1.0201 1.2369 1.3102 1.3981 1.4382 1.5200
1.6282 1.7841 1.9372 2.0806 2.1327 2.1944 2.2188 2.3049
2.3294 2.3687 2.4714 2.5408 2.5750 2.6936 2.7475 2.8121
2.8543 2.8990 2.9628 3.0606 3.1366 3.3908 3.4168 3.5017
3.5795 3.6693 3.7381 3.8352 3.8680 3.9785 4.1246 4.2190
4.3108 4.3809 4.4960 4.5842 4.7416 4.8689 4.9203 4.9863
5.0928 5.1796 5.2475 6.2302 6.5140
k = .1250 -.3608 -.1852 ( 6170 PWs) bands (ev):
-7.2395 -1.3098 -.6202 -.5703 -.3861 -.2329 -.1401 -.1126
-.0812 -.0221 .0795 .1017 .1320 .2130 .2904 .5917
.7344 .8528 1.2016 1.2288 1.3274 1.4151 1.5230 1.5905
1.8285 1.8575 1.8836 1.9826 2.0710 2.2007 2.2843 2.3495
2.4138 2.4855 2.5368 2.5489 2.6163 2.8473 3.0782 3.1822
3.1988 3.2558 3.3250 3.4229 3.4306 3.4855 3.5439 3.6334
3.6708 3.7059 3.8360 4.0192 4.0962 4.2206 4.2950 4.4347
4.4624 4.5203 4.7254 4.7947 4.8865 4.9301 5.0144 5.1503
5.2441 5.2791 5.6592 6.0140 6.3789
k = .1250 -.0722 -.1852 ( 6156 PWs) bands (ev):
-7.2538 -2.0011 -.7611 -.7355 -.7121 -.6268 -.5544 -.5019
-.4947 -.3987 -.3786 -.3575 -.1900 -.0398 -.0220 .1933
.2437 .2556 1.1817 1.3261 1.3377 1.4219 1.7387 1.7483
1.7896 1.8250 1.9676 1.9934 2.1448 2.1759 2.2607 2.2962
2.3470 2.4676 2.6053 2.6470 2.9949 3.0154 3.5058 3.5918
3.6045 3.6746 3.6961 3.7049 3.7976 3.9086 3.9100 4.1705
4.2800 4.5143 4.6790 4.6914 4.7706 4.7947 4.8181 4.8997
4.9327 4.9476 4.9866 5.0988 5.2452 5.2740 5.4167 5.4255
5.4556 5.5095 6.0262 6.2422 6.9643
k = .3750 .3608 -.1852 ( 6146 PWs) bands (ev):
-7.2334 -.7947 -.6069 -.5409 -.4061 .0269 .0674 .1061
.1610 .2136 .3485 .4145 .4365 .4973 .5815 .8370
.8679 .9952 1.0205 1.2367 1.3105 1.3980 1.4385 1.5203
1.6283 1.7841 1.9373 2.0800 2.1329 2.1943 2.2189 2.3047
2.3293 2.3685 2.4709 2.5409 2.5750 2.6938 2.7475 2.8122
2.8544 2.8992 2.9628 3.0608 3.1368 3.3909 3.4167 3.5018
3.5796 3.6692 3.7383 3.8352 3.8683 3.9783 4.1244 4.2188
4.3109 4.3809 4.4959 4.5843 4.7416 4.8690 4.9203 4.9864
5.0928 5.1795 5.2473 6.2301 6.5140
k = .3750 .6495 -.1852 ( 6112 PWs) bands (ev):
-7.2308 -.6203 -.5465 -.3383 -.3275 .0403 .2611 .2671
.3083 .3815 .4940 .5019 .5494 .6174 .6533 .7963
.9174 .9210 .9501 1.2627 1.2846 1.3074 1.5553 1.5856
1.7627 1.7835 1.8924 1.9326 1.9465 1.9915 2.0212 2.0521
2.1022 2.2983 2.3291 2.4122 2.5150 2.5701 2.5956 2.6288
2.6973 2.7946 2.8438 2.9586 3.2787 3.3373 3.4864 3.5486
3.6825 3.7022 3.7414 3.8407 3.9437 4.0832 4.2184 4.3780
4.4268 4.6051 4.6447 4.6770 4.7383 4.8094 4.8349 4.9245
5.0248 5.0331 5.1900 5.4787 5.8951
k = .3750 -.2165 -.1852 ( 6154 PWs) bands (ev):
-7.2369 -1.1309 -.6224 -.5522 -.4568 -.1294 -.0867 -.0368
-.0164 .1700 .1959 .2089 .2547 .3281 .3378 .6261
.8957 .9680 1.1367 1.2575 1.3332 1.3873 1.4625 1.5472
1.7134 1.8371 1.9384 2.0844 2.1264 2.2206 2.3068 2.3881
2.4056 2.4695 2.5201 2.6113 2.6720 2.7154 2.9554 3.0374
3.0694 3.1504 3.1982 3.3163 3.3228 3.4020 3.4504 3.4904
3.5792 3.6906 3.7070 4.0146 4.0181 4.1011 4.2256 4.2583
4.3635 4.3771 4.4651 4.5687 4.7042 4.9188 5.0107 5.0766
5.1032 5.2667 5.3429 6.0297 7.1443
k = .3750 .0722 -.1852 ( 6170 PWs) bands (ev):
-7.2395 -1.3099 -.6214 -.5689 -.3863 -.2328 -.1402 -.1130
-.0812 -.0221 .0795 .1017 .1321 .2131 .2906 .5916
.7344 .8527 1.2015 1.2294 1.3275 1.4155 1.5230 1.5894
1.8286 1.8576 1.8836 1.9825 2.0715 2.2007 2.2843 2.3498
2.4135 2.4854 2.5367 2.5490 2.6159 2.8477 3.0782 3.1823
3.1990 3.2557 3.3251 3.4227 3.4306 3.4857 3.5439 3.6333
3.6709 3.7056 3.8363 4.0191 4.0962 4.2208 4.2952 4.4346
4.4623 4.5203 4.7253 4.7947 4.8865 4.9303 5.0144 5.1502
5.2439 5.2792 5.6588 6.0141 6.3789
the Fermi energy is 4.6332 ev
! total energy = -545.21796686 ryd
estimated scf accuracy < .00000009 ryd
band energy sum = 15.43169540 ryd
one-electron contribution = -2086.30436669 ryd
hartree contribution = 1118.42144841 ryd
xc contribution = -103.86873756 ryd
ewald contribution = 526.53843389 ryd
scf in/out correction = .01338710 ryd
correction for metals = -.00474492 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -.00036888 -.00025090 -.00002103
atom 2 type 1 force = .00030461 -.00019929 -.00003618
atom 3 type 1 force = .00001170 .00036719 -.00025143
atom 4 type 2 force = .00003358 -.00001123 .00045061
atom 5 type 3 force = .00016884 -.00011826 .00027393
atom 6 type 3 force = .00125895 -.00059912 .00073475
atom 7 type 3 force = -.00025454 .00102360 .00065370
atom 8 type 3 force = -.00100810 -.00015417 .00066633
atom 9 type 3 force = .00835831 -.00488006 -.01139629
atom 10 type 3 force = -.00030350 .00931188 -.01095384
atom 11 type 3 force = .00042921 -.00027964 -.02451563
atom 12 type 3 force = -.00822217 -.00444806 -.01103218
atom 13 type 3 force = .00014642 -.00010207 .00952089
atom 14 type 3 force = .00142111 .00059679 .01516387
atom 15 type 3 force = -.00217582 .00126202 .01558231
atom 16 type 3 force = .00020030 -.00151866 .01516019
Total force = .166202 Total SCF correction = .003372
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 26, scf threshold 1.00E-07
H -.164215774 -.094516847 1.276039276
H .164194938 -.094435135 1.275637108
H -.000047701 .189927793 1.276332002
C -.000127096 .000437853 1.210814389
Rh .000354999 -.000184481 .827681731
Rh .749479542 -.432767334 .802086683
Rh .500101027 .000443048 .802563912
Rh .249600577 -.433419408 .802562769
Rh -.249999925 .144337556 .408248177
Rh .000000000 -.288675013 .408248177
Rh .499999849 -.288675013 .408248177
Rh .249999925 .144337556 .408248177
Rh -.499999849 .288675013 .000000000
Rh -.249999925 -.144337556 .000000000
Rh .249999925 -.144337556 .000000000
Rh .000000000 .288675013 .000000000
Writing file TOP-fcc.save
file written
NEW-OLD atomic charge density approx. for the potential
Extrapolating wave-functions (first order) ...
total cpu time spent up to now is 8105.99 secs
iteration # 1 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 5.1
total energy = -545.21768157 ryd
estimated scf accuracy < .00031037 ryd
total cpu time spent up to now is 8160.24 secs
iteration # 2 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 4.9
total energy = -545.21787411 ryd
estimated scf accuracy < .00011059 ryd
total cpu time spent up to now is 8205.36 secs
iteration # 3 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 4.4
total energy = -545.21796816 ryd
estimated scf accuracy < .00001039 ryd
total cpu time spent up to now is 8241.94 secs
iteration # 4 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 2.2
total energy = -545.21797357 ryd
estimated scf accuracy < .00000349 ryd
total cpu time spent up to now is 8269.19 secs
iteration # 5 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 3.2
total energy = -545.21797579 ryd
estimated scf accuracy < .00000012 ryd
total cpu time spent up to now is 8300.24 secs
iteration # 6 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 1.03E-10, avg # of iterations = 4.4
k = .1250 .2165 -.1852 ( 6180 PWs) bands (ev):
-7.2487 -1.7538 -.6749 -.6457 -.5567 -.4822 -.4133 -.3720
-.2958 -.2729 -.2621 -.1917 -.0767 .0206 .0798 .3668
.3771 .5122 1.1924 1.3280 1.3593 1.4110 1.6824 1.7872
1.8209 1.8350 1.8598 2.0080 2.1288 2.1659 2.2653 2.3144
2.3796 2.4738 2.5905 2.8041 2.8120 2.8504 3.1793 3.3538
3.5133 3.5452 3.5860 3.6295 3.7164 3.7451 3.7942 3.8925
4.0912 4.2845 4.3609 4.4091 4.5163 4.5687 4.5988 4.6291
4.7570 4.7985 4.9005 4.9298 5.0319 5.0555 5.2186 5.2563
5.3114 5.3762 6.0923 6.1581 6.6058
k = .1250 .5052 -.1852 ( 6146 PWs) bands (ev):
-7.2342 -.7943 -.6092 -.5454 -.4049 .0286 .0682 .1080
.1617 .2148 .3492 .4160 .4371 .4981 .5826 .8381
.8687 .9960 1.0209 1.2379 1.3111 1.3991 1.4388 1.5211
1.6288 1.7854 1.9373 2.0821 2.1338 2.1948 2.2194 2.3057
2.3295 2.3699 2.4720 2.5422 2.5754 2.6949 2.7483 2.8126
2.8542 2.8996 2.9633 3.0616 3.1361 3.3914 3.4169 3.5028
3.5800 3.6702 3.7381 3.8351 3.8688 3.9791 4.1254 4.2196
4.3113 4.3813 4.4964 4.5844 4.7421 4.8692 4.9210 4.9864
5.0932 5.1802 5.2475 6.2313 6.5147
k = .1250 -.3608 -.1852 ( 6170 PWs) bands (ev):
-7.2402 -1.3090 -.6236 -.5732 -.3853 -.2319 -.1386 -.1116
-.0800 -.0209 .0802 .1031 .1329 .2133 .2911 .5922
.7350 .8535 1.2023 1.2295 1.3285 1.4162 1.5239 1.5915
1.8293 1.8580 1.8844 1.9832 2.0716 2.2014 2.2855 2.3501
2.4146 2.4863 2.5374 2.5502 2.6170 2.8479 3.0787 3.1832
3.2004 3.2564 3.3258 3.4233 3.4314 3.4863 3.5443 3.6336
3.6710 3.7064 3.8366 4.0197 4.0966 4.2212 4.2952 4.4354
4.4626 4.5210 4.7257 4.7952 4.8868 4.9305 5.0147 5.1510
5.2441 5.2796 5.6597 6.0147 6.3795
k = .1250 -.0722 -.1852 ( 6156 PWs) bands (ev):
-7.2546 -2.0002 -.7610 -.7356 -.7113 -.6263 -.5544 -.5027
-.4961 -.3976 -.3775 -.3568 -.1884 -.0396 -.0221 .1938
.2443 .2561 1.1823 1.3271 1.3386 1.4224 1.7390 1.7478
1.7901 1.8260 1.9684 1.9944 2.1462 2.1769 2.2628 2.2967
2.3470 2.4682 2.6058 2.6473 2.9960 3.0164 3.5069 3.5919
3.6058 3.6754 3.6971 3.7057 3.7989 3.9091 3.9103 4.1708
4.2809 4.5151 4.6795 4.6921 4.7709 4.7951 4.8186 4.9001
4.9335 4.9483 4.9870 5.0994 5.2461 5.2742 5.4178 5.4262
5.4560 5.5099 6.0269 6.2429 6.9645
k = .3750 .3608 -.1852 ( 6146 PWs) bands (ev):
-7.2342 -.7943 -.6099 -.5445 -.4052 .0285 .0682 .1079
.1617 .2149 .3494 .4160 .4371 .4979 .5825 .8380
.8687 .9959 1.0213 1.2377 1.3114 1.3990 1.4391 1.5213
1.6289 1.7853 1.9374 2.0816 2.1340 2.1947 2.2195 2.3055
2.3294 2.3697 2.4716 2.5423 2.5754 2.6951 2.7484 2.8126
2.8543 2.8998 2.9634 3.0618 3.1363 3.3915 3.4168 3.5029
3.5801 3.6702 3.7383 3.8351 3.8690 3.9788 4.1253 4.2194
4.3114 4.3812 4.4963 4.5844 4.7421 4.8692 4.9210 4.9866
5.0932 5.1801 5.2473 6.2312 6.5147
k = .3750 .6495 -.1852 ( 6112 PWs) bands (ev):
-7.2316 -.6241 -.5500 -.3366 -.3273 .0413 .2615 .2695
.3098 .3823 .4956 .5029 .5503 .6183 .6545 .7974
.9182 .9221 .9508 1.2631 1.2865 1.3074 1.5560 1.5863
1.7648 1.7847 1.8926 1.9325 1.9475 1.9923 2.0212 2.0526
2.1044 2.2986 2.3300 2.4126 2.5158 2.5712 2.5963 2.6278
2.6987 2.7959 2.8439 2.9581 3.2795 3.3379 3.4870 3.5489
3.6819 3.7031 3.7424 3.8412 3.9441 4.0843 4.2192 4.3798
4.4263 4.6062 4.6449 4.6766 4.7386 4.8098 4.8354 4.9252
5.0248 5.0335 5.1903 5.4793 5.8955
k = .3750 -.2165 -.1852 ( 6154 PWs) bands (ev):
-7.2377 -1.1301 -.6258 -.5554 -.4560 -.1282 -.0860 -.0350
-.0157 .1716 .1969 .2102 .2559 .3287 .3376 .6267
.8967 .9688 1.1374 1.2583 1.3340 1.3885 1.4631 1.5484
1.7142 1.8385 1.9385 2.0847 2.1276 2.2207 2.3079 2.3887
2.4061 2.4717 2.5207 2.6118 2.6727 2.7163 2.9561 3.0382
3.0705 3.1509 3.1990 3.3168 3.3236 3.4023 3.4503 3.4912
3.5801 3.6911 3.7072 4.0150 4.0185 4.1014 4.2265 4.2590
4.3635 4.3779 4.4654 4.5692 4.7045 4.9190 5.0111 5.0771
5.1033 5.2674 5.3430 6.0307 7.1449
k = .3750 .0722 -.1852 ( 6170 PWs) bands (ev):
-7.2402 -1.3090 -.6245 -.5722 -.3855 -.2319 -.1387 -.1119
-.0801 -.0209 .0803 .1031 .1330 .2134 .2913 .5921
.7350 .8534 1.2022 1.2300 1.3286 1.4165 1.5239 1.5904
1.8295 1.8582 1.8844 1.9831 2.0720 2.2013 2.2856 2.3503
2.4143 2.4863 2.5372 2.5503 2.6166 2.8483 3.0787 3.1832
3.2007 3.2563 3.3259 3.4231 3.4314 3.4865 3.5444 3.6335
3.6711 3.7061 3.8370 4.0196 4.0966 4.2213 4.2954 4.4353
4.4625 4.5211 4.7256 4.7952 4.8868 4.9306 5.0148 5.1509
5.2440 5.2797 5.6593 6.0148 6.3795
the Fermi energy is 4.6337 ev
! total energy = -545.21797581 ryd
estimated scf accuracy < .00000006 ryd
band energy sum = 15.43663718 ryd
one-electron contribution = -2086.25852991 ryd
hartree contribution = 1118.39882422 ryd
xc contribution = -103.86816344 ryd
ewald contribution = 526.51464822 ryd
scf in/out correction = .00979118 ryd
correction for metals = -.00475490 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -.00010965 -.00009289 .00003646
atom 2 type 1 force = .00016430 -.00011344 .00007980
atom 3 type 1 force = .00000895 .00012485 -.00015276
atom 4 type 2 force = -.00007962 -.00000698 .00045707
atom 5 type 3 force = .00007096 -.00002817 .00014692
atom 6 type 3 force = .00060333 -.00026601 .00045127
atom 7 type 3 force = -.00012629 .00043887 .00044300
atom 8 type 3 force = -.00041596 -.00000493 .00044751
atom 9 type 3 force = .00831991 -.00484730 -.01129765
atom 10 type 3 force = -.00029579 .00927976 -.01095431
atom 11 type 3 force = .00045127 -.00028871 -.02410279
atom 12 type 3 force = -.00818772 -.00442727 -.01101340
atom 13 type 3 force = .00015604 -.00010749 .00951252
atom 14 type 3 force = .00143527 .00060565 .01517612
atom 15 type 3 force = -.00219273 .00126971 .01559747
atom 16 type 3 force = .00019772 -.00153565 .01517277
Total force = .161295 Total SCF correction = .002269
searching for next position (pslinmin)...
Eold = -545.21796686
Etot = -545.21797581
DEold = -.00158515
DEtot = -.00066871
linmin: 3rd order interpolation
Enext = -545.21797699 Xnext= 1.451437
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 27, scf threshold 1.00E-07
H -.164245233 -.094537595 1.275913455
H .164220094 -.094451625 1.275509986
H -.000046240 .189960570 1.276181771
C -.000124390 .000431945 1.210742348
Rh .000370684 -.000196350 .827633385
Rh .749592114 -.432821528 .802144738
Rh .500078954 .000534776 .802613958
Rh .249510545 -.433434630 .802613889
Rh -.249999925 .144337556 .408248177
Rh .000000000 -.288675013 .408248177
Rh .499999849 -.288675013 .408248177
Rh .249999925 .144337556 .408248177
Rh -.499999849 .288675013 .000000000
Rh -.249999925 -.144337556 .000000000
Rh .249999925 -.144337556 .000000000
Rh .000000000 .288675013 .000000000
Writing file TOP-fcc.save
file written
NEW-OLD atomic charge density approx. for the potential
Extrapolating wave-functions (first order) ...
total cpu time spent up to now is 8338.33 secs
iteration # 1 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 5.0
total energy = -545.21792427 ryd
estimated scf accuracy < .00005650 ryd
total cpu time spent up to now is 8391.87 secs
iteration # 2 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 4.6
total energy = -545.21796101 ryd
estimated scf accuracy < .00001822 ryd
total cpu time spent up to now is 8463.94 secs
iteration # 3 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 3.8
total energy = -545.21797583 ryd
estimated scf accuracy < .00000234 ryd
total cpu time spent up to now is 8497.51 secs
iteration # 4 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 8.70E-10, avg # of iterations = 2.0
total energy = -545.21797707 ryd
estimated scf accuracy < .00000079 ryd
total cpu time spent up to now is 8523.16 secs
iteration # 5 ecut= 27.00 ryd beta= .30
Davidson diagonalization with overlap
ethr = 6.85E-10, avg # of iterations = 2.4
k = .1250 .2165 -.1852 ( 6180 PWs) bands (ev):
-7.2492 -1.7531 -.6755 -.6464 -.5562 -.4820 -.4127 -.3717
-.2953 -.2720 -.2614 -.1910 -.0759 .0210 .0802 .3674
.3775 .5127 1.1930 1.3286 1.3601 1.4115 1.6830 1.7879
1.8213 1.8354 1.8602 2.0085 2.1294 2.1668 2.2662 2.3151
2.3801 2.4743 2.5909 2.8047 2.8127 2.8510 3.1800 3.3542
3.5143 3.5458 3.5867 3.6300 3.7168 3.7457 3.7947 3.8931
4.0918 4.2850 4.3617 4.4094 4.5169 4.5690 4.5993 4.6296
4.7576 4.7988 4.9010 4.9302 5.0327 5.0557 5.2192 5.2569
5.3117 5.3768 6.0929 6.1586 6.6063
k = .1250 .5052 -.1852 ( 6146 PWs) bands (ev):
-7.2346 -.7938 -.6107 -.5469 -.4042 .0295 .0689 .1091
.1623 .2156 .3500 .4169 .4376 .4987 .5833 .8388
.8693 .9966 1.0216 1.2386 1.3118 1.3998 1.4394 1.5219
1.6294 1.7862 1.9377 2.0830 2.1346 2.1953 2.2200 2.3063
2.3298 2.3707 2.4726 2.5431 2.5758 2.6958 2.7490 2.8131
2.8544 2.9002 2.9639 3.0623 3.1361 3.3919 3.4172 3.5035
3.5805 3.6709 3.7384 3.8353 3.8695 3.9796 4.1260 4.2201
4.3118 4.3817 4.4968 4.5847 4.7426 4.8696 4.9216 4.9868
5.0936 5.1807 5.2477 6.2320 6.5152
k = .1250 -.3608 -.1852 ( 6170 PWs) bands (ev):
-7.2407 -1.3083 -.6251 -.5746 -.3847 -.2312 -.1377 -.1108
-.0792 -.0201 .0809 .1040 .1336 .2137 .2917 .5927
.7356 .8541 1.2029 1.2300 1.3292 1.4169 1.5246 1.5921
1.8300 1.8586 1.8850 1.9837 2.0721 2.2019 2.2864 2.3506
2.4153 2.4870 2.5379 2.5511 2.6175 2.8484 3.0791 3.1838
3.2015 3.2570 3.3264 3.4237 3.4321 3.4869 3.5448 3.6339
3.6714 3.7069 3.8371 4.0202 4.0971 4.2217 4.2956 4.4360
4.4630 4.5217 4.7262 4.7957 4.8872 4.9309 5.0151 5.1516
5.2443 5.2801 5.6602 6.0152 6.3800
k = .1250 -.0722 -.1852 ( 6156 PWs) bands (ev):
-7.2551 -1.9994 -.7608 -.7354 -.7106 -.6258 -.5542 -.5029
-.4965 -.3968 -.3767 -.3562 -.1873 -.0394 -.0219 .1943
.2448 .2565 1.1829 1.3278 1.3393 1.4228 1.7394 1.7479
1.7907 1.8268 1.9691 1.9952 2.1471 2.1776 2.2641 2.2972
2.3473 2.4687 2.6063 2.6476 2.9968 3.0171 3.5076 3.5923
3.6066 3.6760 3.6979 3.7063 3.7997 3.9096 3.9107 4.1712
4.2816 4.5156 4.6800 4.6927 4.7714 4.7956 4.8191 4.9005
4.9341 4.9489 4.9874 5.1000 5.2468 5.2746 5.4185 5.4268
5.4565 5.5103 6.0275 6.2435 6.9649
k = .3750 .3608 -.1852 ( 6146 PWs) bands (ev):
-7.2346 -.7938 -.6112 -.5462 -.4045 .0294 .0689 .1090
.1623 .2158 .3501 .4169 .4376 .4985 .5833 .8388
.8693 .9965 1.0219 1.2385 1.3121 1.3997 1.4397 1.5221
1.6295 1.7862 1.9377 2.0825 2.1348 2.1952 2.2200 2.3062
2.3297 2.3705 2.4722 2.5431 2.5759 2.6960 2.7490 2.8131
2.8545 2.9003 2.9639 3.0626 3.1363 3.3920 3.4171 3.5036
3.5806 3.6709 3.7386 3.8354 3.8697 3.9793 4.1259 4.2200
4.3119 4.3817 4.4967 4.5847 4.7426 4.8696 4.9215 4.9869
5.0937 5.1807 5.2476 6.2319 6.5152
k = .3750 .6495 -.1852 ( 6112 PWs) bands (ev):
-7.2320 -.6258 -.5516 -.3356 -.3269 .0421 .2620 .2708
.3108 .3829 .4966 .5036 .5509 .6190 .6553 .7982
.9188 .9229 .9514 1.2636 1.2877 1.3077 1.5567 1.5868
1.7659 1.7854 1.8929 1.9327 1.9483 1.9929 2.0214 2.0531
2.1057 2.2989 2.3307 2.4130 2.5165 2.5719 2.5969 2.6277
2.6995 2.7967 2.8442 2.9581 3.2801 3.3385 3.4876 3.5493
3.6818 3.7038 3.7431 3.8417 3.9445 4.0851 4.2198 4.3809
4.4264 4.6070 4.6453 4.6767 4.7390 4.8102 4.8359 4.9257
5.0250 5.0340 5.1907 5.4798 5.8959
k = .3750 -.2165 -.1852 ( 6154 PWs) bands (ev):
-7.2381 -1.1294 -.6274 -.5569 -.4553 -.1273 -.0855 -.0339
-.0151 .1726 .1976 .2111 .2568 .3293 .3378 .6272
.8974 .9694 1.1380 1.2589 1.3346 1.3893 1.4636 1.5493
1.7148 1.8394 1.9389 2.0851 2.1284 2.2211 2.3086 2.3893
2.4066 2.4730 2.5212 2.6123 2.6733 2.7170 2.9567 3.0388
3.0713 3.1515 3.1996 3.3172 3.3243 3.4027 3.4505 3.4919
3.5808 3.6915 3.7075 4.0155 4.0190 4.1019 4.2272 4.2596
4.3637 4.3786 4.4657 4.5696 4.7049 4.9193 5.0116 5.0776
5.1036 5.2680 5.3433 6.0314 7.1454
k = .3750 .0722 -.1852 ( 6170 PWs) bands (ev):
-7.2407 -1.3083 -.6259 -.5736 -.3849 -.2312 -.1378 -.1112
-.0793 -.0201 .0809 .1040 .1337 .2138 .2919 .5926
.7356 .8541 1.2028 1.2305 1.3293 1.4173 1.5245 1.5910
1.8301 1.8587 1.8850 1.9837 2.0725 2.2018 2.2865 2.3508
2.4150 2.4869 2.5378 2.5512 2.6172 2.8488 3.0791 3.1839
3.2017 3.2568 3.3265 3.4235 3.4321 3.4871 3.5449 3.6338
3.6715 3.7066 3.8375 4.0201 4.0971 4.2218 4.2958 4.4358
4.4629 4.5217 4.7260 4.7957 4.8872 4.9311 5.0152 5.1515
5.2443 5.2802 5.6598 6.0154 6.3800
the Fermi energy is 4.6341 ev
! total energy = -545.21797761 ryd
estimated scf accuracy < .00000002 ryd
band energy sum = 15.44102542 ryd
one-electron contribution = -2086.23351996 ryd
hartree contribution = 1118.38418644 ryd
xc contribution = -103.86787666 ryd
ewald contribution = 526.50399235 ryd
scf in/out correction = .00151654 ryd
correction for metals = -.00475978 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = .00001818 -.00001486 .00007138
atom 2 type 1 force = .00009001 -.00006801 .00014129
atom 3 type 1 force = .00000756 .00000191 -.00009887
atom 4 type 2 force = -.00013138 -.00000497 .00047995
atom 5 type 3 force = .00002350 .00001512 .00006352
atom 6 type 3 force = .00030547 -.00011432 .00032263
atom 7 type 3 force = -.00006730 .00016988 .00034358
atom 8 type 3 force = -.00014292 .00006487 .00034427
atom 9 type 3 force = .00830216 -.00483237 -.01125352
atom 10 type 3 force = -.00029228 .00926479 -.01095821
atom 11 type 3 force = .00046189 -.00029329 -.02391482
atom 12 type 3 force = -.00817215 -.00441804 -.01100792
atom 13 type 3 force = .00016025 -.00011012 .00950505
atom 14 type 3 force = .00144108 .00060952 .01518049
atom 15 type 3 force = -.00220028 .00127293 .01560381
atom 16 type 3 force = .00019621 -.00154304 .01517737
Total force = .159277 Total SCF correction = .000586
BFGS: convergence achieved, Efinal= -545.21797761
------------------------------------------------------------------------
Final estimate of positions
H -.164239853 -.094536468 1.276377272
H .164216063 -.094451329 1.275978295
H -.000046353 .189957990 1.276642040
C -.000134021 .000429320 1.211198769
Rh .000380493 -.000197787 .827954031
Rh .749701213 -.432869576 .802263880
Rh .500053791 .000615780 .802727027
Rh .249430135 -.433435976 .802727958
Rh -.249999925 .144337556 .408248177
Rh .000000000 -.288675013 .408248177
Rh .499999849 -.288675013 .408248177
Rh .249999925 .144337556 .408248177
Rh -.499999849 .288675013 .000000000
Rh -.249999925 -.144337556 .000000000
Rh .249999925 -.144337556 .000000000
Rh .000000000 .288675013 .000000000
Writing file TOP-fcc.save
file written
Writing file TOP-fcc.pun for program phonon
Writing file TOP-fcc.save
file written
PWSCF : 2h22m CPU time
init_run : 5.55s CPU
electrons : 7961.75s CPU ( 28 calls, 284.348 s avg)
forces : 230.57s CPU ( 28 calls, 8.235 s avg)
electrons : 7961.75s CPU ( 28 calls, 284.348 s avg)
c_bands : 6086.47s CPU ( 200 calls, 30.432 s avg)
sum_band : 997.47s CPU ( 200 calls, 4.987 s avg)
v_of_rho : 201.71s CPU ( 428 calls, .471 s avg)
newd : 420.69s CPU ( 228 calls, 1.845 s avg)
mix_rho : 133.38s CPU ( 200 calls, .667 s avg)
c_bands : 6086.47s CPU ( 200 calls, 30.432 s avg)
init_us_2 : 26.54s CPU ( 3424 calls, .008 s avg)
cegterg : 6042.49s CPU ( 1600 calls, 3.777 s avg)
sum_band : 997.47s CPU ( 200 calls, 4.987 s avg)
sumbec : 1.03s CPU ( 1600 calls, .001 s avg)
addusdens : 376.10s CPU ( 200 calls, 1.880 s avg)
cegterg : 6042.49s CPU ( 1600 calls, 3.777 s avg)
h_psi : 3534.54s CPU ( 7983 calls, .443 s avg)
g_psi : 12.56s CPU ( 6383 calls, .002 s avg)
overlap : 539.69s CPU ( 6383 calls, .085 s avg)
cdiaghg : 860.62s CPU ( 6383 calls, .135 s avg)
update : 835.45s CPU ( 6383 calls, .131 s avg)
last : 128.92s CPU ( 1600 calls, .081 s avg)
h_psi : 3534.54s CPU ( 7983 calls, .443 s avg)
init : 748.89s CPU ( 7983 calls, .094 s avg)
firstfft : 1035.83s CPU ( 375237 calls, .003 s avg)
secondfft : 994.79s CPU ( 375237 calls, .003 s avg)
add_vuspsi : 331.21s CPU ( 7983 calls, .041 s avg)
s_psi : 337.30s CPU ( 7983 calls, .042 s avg)
General routines
ccalbec : 840.38s CPU ( 9807 calls, .086 s avg)
cft3 : 230.45s CPU ( 10236 calls, .023 s avg)
cft3s : 2194.93s CPU ( 861302 calls, .003 s avg)
interpolate : 9.93s CPU ( 428 calls, .023 s avg)
davcio : 16.12s CPU ( 6496 calls, .002 s avg)
Parallel routines
reduce : 802.68s CPU ( 50032 calls, .016 s avg)
fft_scatter : 954.63s CPU ( 871538 calls, .001 s avg)
Dynamical memory: 38.46Mb current, 50.27Mb maximum
|