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[求助]
VASP计算GW+BSE最后一步BSE被卡
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最近在用VASP计算GW+BSE，根据https://www.vasp.at/wiki/index.php/BSE_calculations的教程，已经成功复现出了Si bulk的吸收谱，但最近计算一个二维新材料时，却死活不给出结果，前几步都很顺利，唯独最后计算BSE出问题， INCAR非常简单： XXXXXXXXXXXXXX NBANDS = 128 ISMEAR = 0 ; SIGMA = 0.05 ALGO = BSE 结果std.out输出为： The job XXXXXXXXX is running on XXXXXXXXX running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups using from now: INCAR vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 23 2018 13:42:48) complex POSCAR found type information on POSCAR XXXXXXXXX POSCAR found : X types and X ions scaLAPACK will be used ----------------------------------------------------------------------------- | | | 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) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... reading WAVECAR the WAVECAR file was read successfully initial charge from wavefunction The Fermi energy was updated, please check that it is located mid-gap values below the HOMO (VB) or above the LUMO (CB) will cause erroneous energies E-fermi : -1.3158 the WAVEDER file was read successfully energies w= responsefunction array rank= 3168 allocating 0 responsefunctions rank= 3168 Doing 0 frequencies on each core in blocks of 0 reading now WFULL0001.tmp reading now WFULL0002.tmp reading now WFULL0003.tmp reading now WFULL0004.tmp reading now WFULL0005.tmp reading now WFULL0006.tmp reading now WFULL0007.tmp reading now WFULL0008.tmp reading now WFULL0009.tmp reading now WFULL0010.tmp reading now WFULL0011.tmp reading now WFULL0012.tmp reading now WFULL0013.tmp reading now WFULL0014.tmp reading now WFULL0015.tmp reading now WFULL0016.tmp reading now WFULL0017.tmp reading now WFULL0018.tmp reading now WFULL0019.tmp reading now WFULL0020.tmp reading now WFULL0021.tmp reading now WFULL0022.tmp reading now WFULL0023.tmp reading now WFULL0024.tmp std.err为 [36m --------------------------------------------------- Loading VASP-5.4.4: VASP_FROM=cle6.05_intel18.0.1.163 (build) VASP_USE=_scalapack (compilation) --------------------------------------------------- [0m mem-bind=LOC - nid04953, task 12 12 [42144]: mask 0x1 set mem-bind=LOC - nid04953, task 4 4 [42136]: mask 0x1 set mem-bind=LOC - nid04953, task 6 6 [42138]: mask 0x1 set mem-bind=LOC - nid04953, task 7 7 [42139]: mask 0x2 set mem-bind=LOC - nid04953, task 14 14 [42146]: mask 0x1 set mem-bind=LOC - nid04953, task 21 21 [42153]: mask 0x2 set mem-bind=LOC - nid04953, task 8 8 [42140]: mask 0x1 set mem-bind=LOC - nid04953, task 16 16 [42148]: mask 0x1 set mem-bind=LOC - nid04953, task 18 18 [42150]: mask 0x1 set mem-bind=LOC - nid04953, task 22 22 [42154]: mask 0x1 set mem-bind=LOC - nid04953, task 10 10 [42142]: mask 0x1 set mem-bind=LOC - nid04953, task 17 17 [42149]: mask 0x2 set mem-bind=LOC - nid04953, task 27 27 [42159]: mask 0x2 set mem-bind=LOC - nid04953, task 28 28 [42160]: mask 0x1 set mem-bind=LOC - nid04953, task 31 31 [42163]: mask 0x2 set mem-bind=LOC - nid04953, task 2 2 [42134]: mask 0x1 set mem-bind=LOC - nid04953, task 9 9 [42141]: mask 0x2 set mem-bind=LOC - nid04953, task 15 15 [42147]: mask 0x2 set mem-bind=LOC - nid04953, task 24 24 [42156]: mask 0x1 set mem-bind=LOC - nid04953, task 0 0 [42132]: mask 0x1 set mem-bind=LOC - nid04953, task 5 5 [42137]: mask 0x2 set mem-bind=LOC - nid04953, task 20 20 [42152]: mask 0x1 set mem-bind=LOC - nid04953, task 26 26 [42158]: mask 0x1 set mem-bind=LOC - nid04953, task 29 29 [42161]: mask 0x2 set mem-bind=LOC - nid04953, task 13 13 [42145]: mask 0x2 set mem-bind=LOC - nid04953, task 19 19 [42151]: mask 0x2 set mem-bind=LOC - nid04953, task 23 23 [42155]: mask 0x2 set mem-bind=LOC - nid04953, task 11 11 [42143]: mask 0x2 set mem-bind=LOC - nid04953, task 25 25 [42157]: mask 0x2 set mem-bind=LOC - nid04953, task 3 3 [42135]: mask 0x2 set mem-bind=LOC - nid04953, task 30 30 [42162]: mask 0x1 set mem-bind=LOC - nid04953, task 1 1 [42133]: mask 0x2 set srun: error: nid04953: tasks 0-31: Killed srun: Terminating job step XXXXXXXXX srun: Force Terminated job step XXXXXXXXX 且，无论用1个，2个，4个nodes，都无法完成计算 terminal上显示： NonZeroEx 不知道上面的NonZeroEx代表什么？ 足足被卡了两个星期，各种尝试参数，都无法完成计算 还请遇到类似问题的同仁不吝赐教，小弟先行谢过 |
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2楼2020-01-03 07:01:20