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[求助]
VASP计算非晶Fe80B20 MD输入文件设置问题 OUTCAR只进行到一半
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INCAR SYSTEM=FeB Amorphous PREC=Normal ISMEAR= 0; SIGMA=0.1 IBRION = 0 POTIM=2.0 SMASS=0 NSW = 15000 ENCUT=150 TEBEG=1800 ;TEEND=1800 KPOINT Automatic mesh 0 Monkhorst-Pack 1 1 1 0 0 0 POSCAR FeB 8020 1.0 23.00000000 0.00000000 0.00000000 0.00000000 23.00000000 0.00000000 0.00000000 0.00000000 23.00000000 80 20 cart 17.77354813 4.81918144 13.91522026 13.90147972 13.56732655 10.43981266 17.33689117 10.42311668 10.34808636 16.41671181 15.92067719 19.05755043 5.13279295 14.33821487 17.20940781 5.32620192 8.38076496 12.29876900 13.84586143 6.95509052 7.48512077 5.88685894 7.90410948 18.19390488 7.04279137 8.45841503 14.41585159 10.47350883 10.71317291 16.11189842 11.08474922 5.44764566 8.95348263 9.50989819 13.50117874 8.62525940 13.63768959 10.50929260 12.16704559 13.21688271 9.21671486 15.18267822 14.18032074 5.52867126 13.77130890 9.60849094 5.42286873 14.04803085 5.23069906 17.65975571 17.04014587 17.88896370 9.94457245 6.34280682 16.73554993 7.59082174 10.62498093 13.17762756 13.40807915 15.50477791 7.95118332 16.15826035 4.70981789 4.97629213 3.80378485 15.19183350 17.18233490 10.08911514 14.17460632 8.85854530 3.45788097 16.61573410 12.69559288 6.10203171 4.89744759 11.53216553 11.24607658 5.12913752 13.46854210 8.67208004 9.66285801 10.11724854 17.83479500 4.77865553 7.24444008 15.70277786 16.60961151 10.59424686 13.73973465 14.37774277 8.90323544 12.76771259 18.06389809 17.73955917 6.61170387 7.10957527 10.82599449 13.79071903 11.68895912 11.61170292 8.26357555 12.87298775 12.72660828 3.70885468 12.47094917 7.64356041 8.29058456 4.47892904 18.75724411 17.33559418 12.46883202 5.48327494 6.91532135 8.97637177 9.51493359 9.90228653 9.63350296 15.63220406 12.74808598 5.15957928 4.79043674 4.36289692 6.61483765 17.99539566 12.96798801 18.10795784 6.42388296 3.52225494 9.12989616 4.38576555 12.67386913 6.04325199 5.99964237 14.22892189 14.18536377 5.26091194 11.06640148 8.08960915 10.21984673 15.75736713 17.82162094 15.52548599 8.22460747 18.56441498 15.18656158 16.25004578 5.93001032 10.19821644 7.35260868 6.67257452 14.69502831 4.14190722 17.96622086 7.25233650 12.10451508 5.91799402 9.44209099 17.98625946 18.91197777 6.90076733 13.82716942 7.79697800 9.81403065 18.06808853 12.92997932 11.41892433 17.52116394 10.40965652 15.22942162 15.95947361 12.46608543 4.49099636 9.39702034 15.52234459 4.31217861 16.85768127 11.76368999 17.75306320 17.41467476 7.08622932 14.49910164 11.89880371 7.37273741 14.68644524 4.14001894 8.06580448 5.41460896 6.90021467 4.77304792 8.70490551 7.92407990 17.89829826 6.79713917 10.50437164 16.36596298 8.14064407 4.49994230 5.14498806 17.72456741 18.00840569 15.01684952 18.45894814 13.36996937 10.69639397 14.55746841 17.91164398 17.69556236 18.32464981 14.24042320 14.48789406 7.04622459 11.45917034 12.37601852 4.06824350 12.90401459 12.69388390 12.84288216 13.33443451 4.38857651 15.70561981 7.66423702 5.54113293 13.44462395 18.26681900 4.87370062 15.53052139 4.62571526 4.57265806 13.58899307 10.19857979 18.09868813 14.17940521 15.72846985 16.31526375 12.15410614 17.08290482 7.61323929 17.61504555 13.78431034 8.08754921 18.40092468 9.15720367 18.16958618 14.53744125 17.90723801 9.59459305 9.71068859 16.24535370 11.32897758 15.58631134 12.13798904 16.42535782 4.55371094 8.21081734 6.26138020 9.52649307 10.50482941 18.76606369 4.73807859 14.85137844 7.72230387 16.76633453 3.99759436 11.33447075 17.66620064 11.99556541 4.69402504 17.16362381 16.98499680 4.29170036 17.22656822 16.99884605 16.89474678 5.55697632 18.33153534 14.18793869 18.76147842 9.53652573 11.95303631 13.00636482 15.47040081 13.25848961 11.44953728 13.02789879 17.22113800 5.48316050 6.31529617 13.04436493 12.07702827 17.96594620 17.40750885 8.96978378 16.68235397 7.52511835 5.59565830 11.14004517 4.20581055 11.57799911 11.55616093 10.89735603 OUTCAR vasp.4.6.35 3Apr08 complex (Dawning) Compiled for SSC Magic Cube by Z.J. 2010-04-01 executed on Ifort-ompi-MKL date 2013.10.26 09:46:50 running on 8 nodes distr: one band on 1 nodes, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: US Fe POTCAR: US B POTCAR: US Fe VRHFIN =Fe: d7 s1 LEXCH = 91 EATOM = 803.9917 eV, 59.0917 Ry TITEL = US Fe LULTRA = T use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.970 partial core radius POMASS = 55.847; ZVAL = 8.000 mass and valenz RCORE = 2.460 outmost cutoff radius RWIGS = 2.460; RWIGS = 1.302 wigner-seitz radius (au A) ENMAX = 237.510; ENMIN = 178.132 eV EAUG = 399.826 RCLOC = 1.701 cutoff for local pot LCOR = T correct aug charges RMAX = 2.992 core radius for proj-oper QCUT = -4.178; QGAM = 8.356 optimization parameters Description l E TYP RCUT TYP RCUT 2 0.000 7 1.990 23 2.460 2 0.000 7 1.990 23 2.460 0 0.000 15 2.190 23 2.190 0 0.000 15 2.190 23 2.190 1 -0.200 15 2.190 23 2.460 1 0.000 15 2.190 23 2.460 3 0.000 7 0.000 0 0.000 local pseudopotential read in partial core-charges 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 augmentation charges read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: US B VRHFIN =B: s2p1 LEXCH = 91 EATOM = 70.5783 eV, 5.1874 Ry TITEL = US B LULTRA = T use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 10.811; ZVAL = 3.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 1.710; RWIGS = .905 wigner-seitz radius (au A) ENMAX = 257.170; ENMIN = 192.877 eV EAUG = 500.000 ICORE = 2 local potential LCOR = T correct aug charges RMAX = 2.875 core radius for proj-oper QCUT = -4.348; QGAM = 8.695 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 15 1.390 23 1.710 0 .000 15 1.390 23 1.710 1 .000 15 1.390 23 1.900 1 .000 15 1.390 23 1.900 2 .000 7 1.900 7 1.900 local pseudopotential 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 augmentation charges read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection operators | | So try LREAL= Auto in the INCAR file. | | Mind: If you want to do an extremely accurate calculations keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- US Fe : energy of atom 1 EATOM= -803.9917 kinetic energy error for atom= 1.9594 (will be added to EATOM!!) US B : energy of atom 2 EATOM= -70.5783 kinetic energy error for atom= 0.2183 (will be added to EATOM!!) EXHCAR: internal setup exchange correlation table for LEXCH = 7 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 POSCAR: FeB 8020 positions in cartesian coordinates No initial velocities read in ----------------------------------------------------------------------------- | | | 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 !!! | | | | VASP found 297 degrees of freedom | | the temperature will equal 2*E(kin)/ (degrees of freedom) | | this differs from previous releases, where T was 2*E(kin)/(3 NIONS). | | The new definition is more consistent | | | ----------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.773 0.210 0.605- 2 0.604 0.590 0.454- 3 0.754 0.453 0.450- 93 2.32 19 2.91 4 0.714 0.692 0.829- 91 2.55 69 3.05 5 0.223 0.623 0.748- 29 2.58 6 0.232 0.364 0.535- 96 2.20 9 2.73 7 0.602 0.302 0.325- 74 2.78 27 2.80 25 2.96 62 2.99 8 0.256 0.344 0.791- 64 2.83 9 0.306 0.368 0.627- 6 2.73 65 2.84 58 2.94 10 0.455 0.466 0.701- 11 0.482 0.237 0.389- 50 3.10 12 0.413 0.587 0.375- 54 2.76 13 0.593 0.457 0.529- 100 2.64 34 3.11 27 3.11 14 0.575 0.401 0.660- 34 2.97 77 3.10 15 0.617 0.240 0.599- 35 2.67 16 0.418 0.236 0.611- 17 0.227 0.768 0.741- 29 2.84 18 0.778 0.432 0.276- 89 2.64 19 0.728 0.330 0.462- 3 2.91 20 0.573 0.583 0.674- 95 2.47 78 2.65 30 2.84 21 0.346 0.703 0.205- 28 2.74 22 0.216 0.165 0.661- 23 0.747 0.439 0.616- 24 0.385 0.150 0.722- 25 0.552 0.265 0.213- 7 2.96 26 0.501 0.489 0.223- 73 2.57 27 0.586 0.377 0.420- 7 2.80 13 3.11 28 0.440 0.775 0.208- 21 2.74 29 0.315 0.683 0.722- 5 2.58 17 2.84 45 3.10 30 0.461 0.597 0.625- 33 2.70 20 2.84 31 0.387 0.555 0.785- 86 2.45 32 0.771 0.287 0.309- 74 2.78 33 0.471 0.600 0.508- 100 2.49 30 2.70 34 0.505 0.359 0.560- 14 2.97 13 3.11 35 0.553 0.161 0.542- 15 2.67 36 0.332 0.360 0.195- 63 2.64 37 0.816 0.754 0.542- 67 2.83 38 0.238 0.301 0.390- 39 0.414 0.431 0.419- 40 0.680 0.554 0.224- 89 2.22 61 2.63 73 2.95 41 0.208 0.190 0.288- 43 3.11 42 0.782 0.564 0.787- 43 0.279 0.153 0.397- 41 3.11 44 0.191 0.551 0.263- 46 2.75 52 2.93 45 0.261 0.619 0.617- 72 2.78 29 3.10 46 0.229 0.481 0.352- 44 2.75 52 3.12 47 0.444 0.685 0.775- 53 2.60 48 0.675 0.358 0.807- 77 2.80 49 0.660 0.707 0.258- 75 2.87 60 3.05 50 0.443 0.320 0.290- 11 3.10 51 0.639 0.180 0.781- 52 0.315 0.526 0.257- 99 2.57 54 2.57 44 2.93 46 3.12 53 0.411 0.782 0.822- 47 2.60 54 0.300 0.601 0.339- 87 2.39 52 2.57 12 2.76 55 0.427 0.786 0.562- 83 2.43 56 3.04 56 0.496 0.762 0.453- 83 2.32 79 2.92 55 3.04 57 0.662 0.694 0.542- 94 2.41 58 0.195 0.409 0.675- 65 2.69 9 2.94 59 0.187 0.733 0.511- 60 0.772 0.757 0.308- 49 3.05 61 0.630 0.517 0.321- 40 2.63 62 0.639 0.180 0.351- 7 2.99 63 0.235 0.300 0.208- 85 2.16 36 2.64 64 0.378 0.345 0.778- 8 2.83 65 0.296 0.457 0.712- 58 2.69 9 2.84 66 0.354 0.196 0.224- 67 0.771 0.783 0.653- 91 2.19 37 2.83 68 0.803 0.581 0.465- 80 2.77 69 0.633 0.779 0.769- 97 2.50 78 2.61 4 3.05 70 0.797 0.619 0.630- 71 0.306 0.498 0.538- 72 0.177 0.561 0.552- 45 2.78 73 0.558 0.580 0.191- 26 2.57 40 2.95 74 0.683 0.333 0.241- 32 2.78 7 2.78 75 0.585 0.794 0.212- 49 2.87 76 0.675 0.201 0.199- 77 0.591 0.443 0.787- 48 2.80 14 3.10 78 0.616 0.684 0.709- 69 2.61 20 2.65 79 0.528 0.743 0.331- 56 2.92 80 0.766 0.599 0.352- 68 2.77 81 0.800 0.398 0.790- 82 0.632 0.779 0.417- 83 0.422 0.706 0.493- 56 2.32 55 2.43 84 0.678 0.528 0.714- 85 0.198 0.357 0.272- 63 2.16 86 0.414 0.457 0.816- 31 2.45 87 0.206 0.646 0.336- 54 2.39 88 0.729 0.174 0.493- 89 0.768 0.522 0.204- 40 2.22 18 2.64 90 0.746 0.738 0.187- 91 0.749 0.739 0.735- 67 2.19 4 2.55 92 0.242 0.797 0.617- 93 0.816 0.415 0.520- 3 2.32 94 0.565 0.673 0.576- 57 2.41 95 0.498 0.566 0.749- 20 2.47 96 0.238 0.275 0.567- 6 2.20 97 0.525 0.781 0.757- 69 2.50 98 0.390 0.725 0.327- 99 0.243 0.484 0.183- 52 2.57 100 0.503 0.502 0.474- 33 2.49 13 2.64 |
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