File size: 54,671 Bytes
4920068 | 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 | vasp.6.1.1 19Jun20 (build Oct 31 2020 19:54:28) complex
executed on LinuxGNU date 2021.02.16 09:57:48
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Zn 06Sep2000
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 4 - approx SQRT(number of cores). |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing!!!! |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Zn 06Sep2000
VRHFIN =Zn: d10 p2
LEXCH = PE
EATOM = 1748.8345 eV, 128.5357 Ry
TITEL = PAW_PBE Zn 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 65.390; ZVAL = 12.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A)
ENMAX = 276.723; ENMIN = 207.542 eV
RCLOC = 1.828 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 575.892
DEXC = 0.000
RMAX = 2.347 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.324 radius for radial grids
RDEPT = 1.788 core radius for aug-charge
Atomic configuration
9 entries
n l j E occ.
1 0 0.50 -9524.6913 2.0000
2 0 0.50 -1158.1882 2.0000
2 1 1.50 -1003.8506 6.0000
3 0 0.50 -129.2194 2.0000
3 1 1.50 -83.3890 6.0000
3 2 2.50 -10.1410 10.0000
4 0 0.50 -5.9785 2.0000
4 1 0.50 -4.0817 0.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -10.1410010 23 2.300
2 -11.5015836 23 2.300
0 -5.9785163 23 2.300
0 1.1858015 23 2.300
1 -2.7211652 23 2.300
1 13.2444212 23 2.300
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Zn 06Sep2000 :
energy of atom 1 EATOM=-1748.8345
kinetic energy error for atom= 0.0338 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0137 (will be added to EATOM!!)
POSCAR: Zn S
positions in cartesian coordinates
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000- 2 2.36 2 2.36 2 2.36 2 2.36
2 0.750 0.750 0.750- 1 2.36 1 2.36 1 2.36 1 2.36
LATTYP: Found a face centered cubic cell.
ALAT = 5.4502700052
Lattice vectors:
A1 = ( 3.8539228800, 0.0000000000, 0.0000000000)
A2 = ( 1.9269614400, 3.3375951183, 0.0000000000)
A3 = ( 1.9269614400, 1.1125317061, 3.1467148547)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 24 space group operations
(whereof 24 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry T_d .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 24 space group operations
(whereof 24 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry T_d .
Subroutine INISYM returns: Found 24 space group operations
(whereof 24 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 40.4757
direct lattice vectors reciprocal lattice vectors
3.853922880 0.000000000 0.000000000 0.259475872 -0.149808465 -0.105930581
1.926961440 3.337595118 0.000000000 0.000000000 0.299616929 -0.105930581
1.926961440 1.112531706 3.146714855 0.000000000 0.000000000 0.317791744
length of vectors
3.853922880 3.853922880 3.853922880 0.317791744 0.317791744 0.317791744
position of ions in fractional coordinates (direct lattice)
0.000000000 0.000000000 0.000000000
0.750000000 0.750000000 0.750000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
----------------------------------------------------------------------------------------
KPOINTS: KPOINTS created by Atomic Simulation Env
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 1.000000 120.000000 -0.816497 -0.471405 -0.333333 0.000000 0.000000 0.000000
3 1.000000 120.000000 0.816497 0.471405 0.333333 0.000000 0.000000 0.000000
4 -1.000000 90.000000 -0.707107 -0.408248 0.577350 0.000000 0.000000 0.000000
5 -1.000000 179.999999 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
6 -1.000000 90.000000 0.707107 -0.408248 0.577350 0.000000 0.000000 0.000000
7 1.000000 180.000000 0.707107 0.408248 -0.577350 0.000000 0.000000 0.000000
8 1.000000 120.000000 0.816497 -0.471405 -0.333333 0.000000 0.000000 0.000000
9 1.000000 120.000000 0.000000 -0.942809 0.333333 0.000000 0.000000 0.000000
10 -1.000000 90.000000 0.707107 0.408248 -0.577350 0.000000 0.000000 0.000000
11 -1.000000 90.000000 -0.000000 -0.816497 -0.577350 0.000000 0.000000 0.000000
12 -1.000000 180.000000 0.500000 0.866025 -0.000000 0.000000 0.000000 0.000000
13 1.000000 120.000000 0.000000 0.942809 -0.333333 0.000000 0.000000 0.000000
14 1.000000 120.000000 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000
15 1.000000 180.000000 0.000000 -0.816497 -0.577350 0.000000 0.000000 0.000000
16 -1.000000 90.000000 -0.707107 0.408248 -0.577350 0.000000 0.000000 0.000000
17 -1.000000 180.000000 0.500000 0.288675 0.816497 0.000000 0.000000 0.000000
18 -1.000000 90.000000 -0.000000 0.816497 0.577350 0.000000 0.000000 0.000000
19 1.000000 120.000000 -0.816497 0.471405 0.333333 0.000000 0.000000 0.000000
20 1.000000 180.000000 0.707107 -0.408248 0.577350 0.000000 0.000000 0.000000
21 1.000000 120.000000 0.000000 -0.000000 1.000000 0.000000 0.000000 0.000000
22 -1.000000 180.000000 0.000000 -0.577350 0.816497 0.000000 0.000000 0.000000
23 -1.000000 180.000000 -0.500000 0.866025 -0.000000 0.000000 0.000000 0.000000
24 -1.000000 180.000000 -0.500000 0.288675 0.816497 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.129738 -0.074904 -0.052965 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 18
number of dos NEDOS = 301 number of ions NIONS = 2
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 4096
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3387
dimension x,y,z NGX = 16 NGY = 16 NGZ = 16
dimension x,y,z NGXF= 32 NGYF= 32 NGZF= 32
support grid NGXF= 32 NGYF= 32 NGZF= 32
ions per type = 1 1
NGX,Y,Z is equivalent to a cutoff of 6.90, 6.90, 6.90 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.80, 13.80, 13.80 a.u.
SYSTEM = unknown system
POSCAR = Zn S
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 276.7 eV 20.34 Ry 4.51 a.u. 5.23 5.23 5.23*2*pi/ulx,y,z
ENINI = 276.7 initial cutoff
ENAUG = 575.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-02 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.339E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 65.39 32.07
Ionic Valenz
ZVAL = 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 18.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.14E-05 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.24 136.57
Fermi-wavevector in a.u.,A,eV,Ry = 1.249590 2.361383 21.245170 1.561476
Thomas-Fermi vector in A = 2.383624
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = T write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 0 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 9
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces (improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 276.72
volume of cell : 40.48
direct lattice vectors reciprocal lattice vectors
3.853922880 0.000000000 0.000000000 0.259475872 -0.149808465 -0.105930581
1.926961440 3.337595118 0.000000000 0.000000000 0.299616929 -0.105930581
1.926961440 1.112531706 3.146714855 0.000000000 0.000000000 0.317791744
length of vectors
3.853922880 3.853922880 3.853922880 0.317791744 0.317791744 0.317791744
k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
0.00000000 0.00000000 0.00000000 0.500
0.12973794 -0.07490423 -0.05296529 0.500
k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
0.00000000 0.00000000 0.00000000 0.500
0.50000000 0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
0.75000000 0.75000000 0.75000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
5.78088432 3.33759512 2.36003614
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 411
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 410
maximum and minimum number of plane-waves per node : 411 410
maximum number of plane-waves: 411
maximum index in each direction:
IXMAX= 5 IYMAX= 5 IZMAX= 5
IXMIN= -5 IYMIN= -5 IZMIN= -5
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 31080. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 251. kBytes
fftplans : 229. kBytes
grid : 527. kBytes
one-center: 31. kBytes
wavefun : 42. kBytes
INWAV: cpu time 0.0000: real time 0.0002
Broyden mixing: mesh for mixing (old mesh)
NGX = 11 NGY = 11 NGZ = 11
(NGX = 32 NGY = 32 NGZ = 32)
gives a total of 1331 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 18.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 650 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.516
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0004: real time 0.0004
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0056: real time 0.0140
SETDIJ: cpu time 0.0023: real time 0.0023
EDDAV: cpu time 0.0122: real time 0.0663
DOS: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 0.0202: real time 0.0827
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.5562637E+02 (-0.6630870E+03)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -696.54384445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.24017609
PAW double counting = 1672.71328386 -1847.08808610
entropy T*S EENTRO = -0.00000011
eigenvalues EBANDS = 4.60139804
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.62636980 eV
energy without entropy = 55.62636992 energy(sigma->0) = 55.62636986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 0.0106: real time 0.0109
DOS: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 0.0106: real time 0.0110
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.5484378E+02 (-0.5193214E+02)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -696.54384445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.24017609
PAW double counting = 1672.71328386 -1847.08808610
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -50.24238233
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.78258954 eV
energy without entropy = 0.78258954 energy(sigma->0) = 0.78258954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 0.0102: real time 0.0104
DOS: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 0.0102: real time 0.0105
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.2567762E+01 (-0.2553791E+01)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -696.54384445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.24017609
PAW double counting = 1672.71328386 -1847.08808610
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -52.81014450
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1.78517263 eV
energy without entropy = -1.78517263 energy(sigma->0) = -1.78517263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 0.0310: real time 0.0316
DOS: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 0.0311: real time 0.0317
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1415433E-01 (-0.1415281E-01)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -696.54384445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.24017609
PAW double counting = 1672.71328386 -1847.08808610
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -52.82429883
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1.79932696 eV
energy without entropy = -1.79932696 energy(sigma->0) = -1.79932696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 0.0091: real time 0.0094
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0016: real time 0.0016
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 0.0109: real time 0.0113
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6888360E-04 (-0.6888366E-04)
number of electron 17.9999812 magnetization
augmentation part 7.2646694 magnetization
Broyden mixing:
rms(total) = 0.97545E+00 rms(broyden)= 0.97540E+00
rms(prec ) = 0.21320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -696.54384445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.24017609
PAW double counting = 1672.71328386 -1847.08808610
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -52.82436772
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1.79939584 eV
energy without entropy = -1.79939584 energy(sigma->0) = -1.79939584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0033: real time 0.0035
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 0.0134: real time 0.0134
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0012: real time 0.0012
MIXING: cpu time 0.0003: real time 0.0238
--------------------------------------------
LOOP: cpu time 0.0197: real time 0.0435
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.1430647E+01 (-0.2921038E+00)
number of electron 17.9999810 magnetization
augmentation part 7.4062131 magnetization
Broyden mixing:
rms(total) = 0.87856E+00 rms(broyden)= 0.87855E+00
rms(prec ) = 0.11398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9478
0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -693.76706370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.66144658
PAW double counting = 1797.01255352 -1969.08928288
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -56.88984497
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.36874898 eV
energy without entropy = -0.36874898 energy(sigma->0) = -0.36874898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0113: real time 0.0116
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 0.0094: real time 0.0094
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0011: real time 0.0011
MIXING: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 0.0283: real time 0.0285
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.1433734E+00 (-0.7346058E-01)
number of electron 17.9999810 magnetization
augmentation part 7.4116791 magnetization
Broyden mixing:
rms(total) = 0.52193E+00 rms(broyden)= 0.52193E+00
rms(prec ) = 0.57416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7372
1.7372 1.7372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -697.42335436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.17483843
PAW double counting = 2070.82307204 -2245.06831677
entropy T*S EENTRO = -0.00000033
eigenvalues EBANDS = -51.43505702
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.22537553 eV
energy without entropy = -0.22537520 energy(sigma->0) = -0.22537537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0032: real time 0.0036
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 0.0083: real time 0.0083
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0013: real time 0.0013
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 0.0146: real time 0.0149
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1095867E-01 (-0.2967779E-02)
number of electron 17.9999810 magnetization
augmentation part 7.4096856 magnetization
Broyden mixing:
rms(total) = 0.12734E+00 rms(broyden)= 0.12734E+00
rms(prec ) = 0.14393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6797
2.5077 1.0341 1.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -697.88956406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.33013988
PAW double counting = 2381.91495935 -2556.89476360
entropy T*S EENTRO = -0.00000023
eigenvalues EBANDS = -50.40054802
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.23633420 eV
energy without entropy = -0.23633397 energy(sigma->0) = -0.23633409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0033: real time 0.0034
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 0.0086: real time 0.0086
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0012: real time 0.0012
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 0.0149: real time 0.0151
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2475812E-02 (-0.1831019E-03)
number of electron 17.9999810 magnetization
augmentation part 7.4102431 magnetization
Broyden mixing:
rms(total) = 0.15118E-01 rms(broyden)= 0.15118E-01
rms(prec ) = 0.20318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
2.4351 1.0197 1.4082 1.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -697.95529735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.37515749
PAW double counting = 2488.66196924 -2663.75228063
entropy T*S EENTRO = -0.00000015
eigenvalues EBANDS = -50.27180109
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.23881001 eV
energy without entropy = -0.23880986 energy(sigma->0) = -0.23880994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0032: real time 0.0034
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 0.0097: real time 0.0097
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0013: real time 0.0013
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 0.0159: real time 0.0161
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.2837442E-03 (-0.1885874E-04)
number of electron 17.9999810 magnetization
augmentation part 7.4099030 magnetization
Broyden mixing:
rms(total) = 0.38353E-02 rms(broyden)= 0.38351E-02
rms(prec ) = 0.98455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
2.2508 2.2508 1.0351 1.2458 1.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -698.05693822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.37872186
PAW double counting = 2472.30018539 -2647.37028955
entropy T*S EENTRO = -0.00000013
eigenvalues EBANDS = -50.19421559
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.23909376 eV
energy without entropy = -0.23909362 energy(sigma->0) = -0.23909369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0032: real time 0.0035
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 0.0086: real time 0.0086
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0013: real time 0.0013
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 0.0149: real time 0.0151
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1671912E-03 (-0.1245674E-04)
number of electron 17.9999810 magnetization
augmentation part 7.4101413 magnetization
Broyden mixing:
rms(total) = 0.16835E-02 rms(broyden)= 0.16835E-02
rms(prec ) = 0.22182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
2.9209 2.4655 1.4650 1.4650 0.9146 0.9858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -698.14422050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.38562982
PAW double counting = 2468.31715137 -2643.36692191
entropy T*S EENTRO = -0.00000012
eigenvalues EBANDS = -50.13434209
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.23926095 eV
energy without entropy = -0.23926083 energy(sigma->0) = -0.23926089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0031: real time 0.0035
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 0.0056: real time 0.0056
DOS: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 0.0102: real time 0.0106
eigenvalue-minimisations : 42
total energy-change (2. order) :-0.4387579E-05 (-0.7235862E-06)
number of electron 17.9999810 magnetization
augmentation part 7.4101413 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69.84436924
Ewald energy TEWEN = -1242.75098480
-Hartree energ DENC = -698.17197503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.38712164
PAW double counting = 2468.45551826 -2643.51262638
entropy T*S EENTRO = -0.00000011
eigenvalues EBANDS = -50.10074619
atomic energy EATOM = 2025.61005804
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.23926534 eV
energy without entropy = -0.23926522 energy(sigma->0) = -0.23926528
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9521 0.9698
(the norm of the test charge is 1.0000)
1 -36.5533 2 -86.4088
E-fermi : 3.6671 XC(G=0): -9.1958 alpha+bet : -7.8535
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -10.0577 2.00000
2 -4.3229 2.00000
3 -4.3228 2.00000
4 -4.3228 2.00000
5 -3.9649 2.00000
6 -3.9649 2.00000
7 2.8951 2.00000
8 2.8952 2.00000
9 2.8952 2.00000
10 4.4110 0.00000
11 8.6058 0.00000
12 8.6058 0.00000
13 8.6063 0.00000
14 13.7692 0.00000
15 14.1906 0.00000
16 14.1906 0.00000
17 16.5668 0.00000
18 16.5670 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -9.0439 2.00000
2 -4.2327 2.00000
3 -4.2326 2.00000
4 -3.9314 2.00000
5 -3.9311 2.00000
6 -3.7073 2.00000
7 -2.7021 2.00000
8 1.9754 2.00000
9 1.9754 2.00000
10 5.5537 0.00000
11 9.1575 0.00000
12 9.1578 0.00000
13 11.2388 0.00000
14 14.3795 0.00000
15 15.8353 0.00000
16 15.8357 0.00000
17 17.5667 0.00000
18 17.9495 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-9.933 -0.000 0.000 0.010 0.000 -10.293 -0.000 0.000
-0.000 -9.940 -0.000 -0.000 0.010 -0.000 -10.300 -0.000
0.000 -0.000 -9.925 -0.000 0.000 0.000 -0.000 -10.287
0.010 -0.000 -0.000 -9.940 -0.000 0.010 -0.000 -0.000
0.000 0.010 0.000 -0.000 -9.933 0.000 0.010 0.000
-10.293 -0.000 0.000 0.010 0.000 -10.579 -0.000 0.000
-0.000 -10.300 -0.000 -0.000 0.010 -0.000 -10.585 -0.000
0.000 -0.000 -10.287 -0.000 0.000 0.000 -0.000 -10.572
0.010 -0.000 -0.000 -10.300 -0.000 0.009 -0.000 -0.000
0.000 0.010 0.000 -0.000 -10.294 0.000 0.009 0.000
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.002 0.000 -0.000 0.002 -0.000 0.001 0.000
-0.000 0.000 -0.003 0.000 -0.000 -0.000 0.000 -0.002
0.002 -0.000 0.000 0.002 -0.000 0.002 -0.000 0.000
-0.000 0.001 0.000 -0.000 0.002 -0.000 0.001 0.000
-0.000 0.000 -0.002 0.000 -0.000 -0.000 0.000 -0.001
0.002 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
5.040 0.000 -0.000 2.028 0.000 -2.980 0.000 0.000 -1.943 -0.000 0.000 -0.000 -0.000 0.000 0.685 0.000
0.000 3.606 0.000 0.000 2.028 0.000 -1.607 -0.000 -0.000 -1.943 -0.000 0.000 0.485 -0.000 0.000 -0.018
-0.000 0.000 6.474 0.000 -0.000 0.000 -0.000 -4.354 -0.000 0.000 -0.000 0.000 -0.000 -0.839 -0.000 0.000
2.028 0.000 0.000 3.606 0.000 -1.943 -0.000 -0.000 -1.607 -0.000 -0.000 0.000 0.000 -0.000 0.485 -0.000
0.000 2.028 -0.000 0.000 5.040 -0.000 -1.943 0.000 -0.000 -2.980 -0.000 0.000 0.685 0.000 0.000 -0.025
-2.980 0.000 0.000 -1.943 -0.000 2.920 -0.000 -0.000 1.860 0.000 -0.000 0.000 0.000 -0.000 -0.668 -0.000
0.000 -1.607 -0.000 -0.000 -1.943 -0.000 1.605 0.000 0.000 1.860 0.000 -0.000 -0.473 0.000 -0.000 0.031
0.000 -0.000 -4.354 -0.000 0.000 -0.000 0.000 4.235 0.000 -0.000 0.000 -0.000 0.000 0.818 0.000 -0.000
-1.943 -0.000 -0.000 -1.607 -0.000 1.860 0.000 0.000 1.605 0.000 0.000 -0.000 -0.000 0.000 -0.473 0.000
-0.000 -1.943 0.000 -0.000 -2.980 0.000 1.860 -0.000 0.000 2.920 0.000 -0.000 -0.668 -0.000 -0.000 0.044
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 2.303 -0.697 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.697 0.230 -0.000 0.000 0.000 0.000
-0.000 0.485 -0.000 0.000 0.685 0.000 -0.473 0.000 -0.000 -0.668 -0.000 -0.000 0.242 0.000 0.000 -0.026
0.000 -0.000 -0.839 -0.000 0.000 -0.000 0.000 0.818 0.000 -0.000 -0.000 0.000 0.000 0.242 0.000 -0.000
0.685 0.000 -0.000 0.485 0.000 -0.668 -0.000 0.000 -0.473 -0.000 -0.000 0.000 0.000 0.000 0.242 -0.000
0.000 -0.018 0.000 -0.000 -0.025 -0.000 0.031 -0.000 0.000 0.044 0.000 0.000 -0.026 -0.000 -0.000 0.005
-0.000 0.000 0.031 0.000 -0.000 0.000 -0.000 -0.054 -0.000 0.000 -0.000 0.000 -0.000 -0.026 -0.000 0.000
-0.025 -0.000 0.000 -0.018 -0.000 0.044 0.000 -0.000 0.031 0.000 0.000 0.000 -0.000 -0.000 -0.026 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0084: real time 0.0084
FORLOC: cpu time 0.0002: real time 0.0002
FORNL : cpu time 0.0017: real time 0.0017
STRESS: cpu time 0.0107: real time 0.0107
FORCOR: cpu time 0.0030: real time 0.0030
FORHAR: cpu time 0.0011: real time 0.0011
MIXING: cpu time 0.0002: real time 0.0002
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 69.84437 69.84437 69.84437
Ewald -414.25048 -414.25048 -414.25048 -0.00000 -0.00000 0.00000
Hartree 232.72478 232.72478 232.72478 0.00000 0.00000 0.00000
E(xc) -94.65562 -94.65579 -94.65583 0.00015 0.00006 0.00010
Local -8.91496 -8.91828 -8.91911 0.00288 0.00117 0.00203
n-local 36.33905 38.40920 38.92676 1.79433 -0.73192 1.26880
augment 23.32641 23.32883 23.32943 -0.00210 -0.00085 -0.00148
Kinetic 156.51870 161.70281 162.99879 4.49186 -1.83281 3.17621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.37213 6.37213 6.37213 0.00000 0.00000 0.00000
in kB 252.23248 252.23248 252.23248 0.00000 0.00000 0.00000
external pressure = 252.23 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 276.72
volume of cell : 40.48
direct lattice vectors reciprocal lattice vectors
3.853922880 0.000000000 0.000000000 0.259475872 -0.149808465 -0.105930581
1.926961440 3.337595118 0.000000000 0.000000000 0.299616929 -0.105930581
1.926961440 1.112531706 3.146714855 0.000000000 0.000000000 0.317791744
length of vectors
3.853922880 3.853922880 3.853922880 0.317791744 0.317791744 0.317791744
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.915E-04 0.528E-04 0.360E-04 -.951E-14 -.134E-12 -.269E-13 0.555E-16 0.243E-16 0.347E-16 0.202E-05 0.117E-05 0.827E-06
0.150E-04 0.868E-05 0.985E-05 0.761E-14 0.134E-12 0.274E-13 -.555E-16 0.694E-16 0.111E-15 0.652E-08 0.377E-08 0.261E-08
-----------------------------------------------------------------------------------------------
0.107E-03 0.615E-04 0.459E-04 -.190E-14 -.355E-15 0.471E-15 0.000E+00 0.937E-16 0.146E-15 0.203E-05 0.117E-05 0.829E-06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
5.78088 3.33760 2.36004 -0.000000 -0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000109 0.000063 0.000047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -0.23926534 eV
energy without entropy= -0.23926522 energy(sigma->0) = -0.23926528
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0044: real time 0.0046
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 0.2805: real time 0.4313
4ORBIT: cpu time 0.0000: real time 0.0007
total amount of memory used by VASP MPI-rank0 31080. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 251. kBytes
fftplans : 229. kBytes
grid : 527. kBytes
one-center: 31. kBytes
wavefun : 42. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 0.679
User time (sec): 0.520
System time (sec): 0.159
Elapsed time (sec): 2.116
Maximum memory used (kb): 41744.
Average memory used (kb): 0.
Minor page faults: 3075
Major page faults: 85
Voluntary context switches: 4433
|