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xiehui0608金虫 (小有名气)
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[求助]
VASP 计算能带出错，请高手过来帮忙！
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vasp 计算能带时出错，不知道是什么原因，急需帮助！每次计算到OUTCAR里那步就被Kill掉了。 OUTCAR: 13.08525168 15.03541587 3.46102656 15.23871524 13.79125627 3.48099218 17.41985474 12.53589544 3.48691187 19.56939680 11.29312248 3.47510805 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 149771 k-point 2 : -.16650.33300.0000 plane waves: 149807 k-point 3 : -.33300.66600.0000 plane waves: 149965 k-point 4 : -.33300.66600.0000 plane waves: 149965 k-point 5 : -.16650.58300.0000 plane waves: 149869 k-point 6 : 0.00000.50000.0000 plane waves: 149878 k-point 7 : 0.00000.50000.0000 plane waves: 149878 k-point 8 : 0.00000.25000.0000 plane waves: 149787 k-point 9 : 0.00000.00000.0000 plane waves: 149771 maximum and minimum number of plane-waves per node : 149965 149771 maximum number of plane-waves: 149965 maximal index in each direction: IXMAX= 41 IYMAX= 41 IZMAX= 24 IXMIN=-41 IYMIN=-41 IZMIN=-24 WARNING: aliasing errors must be expected set NGX to 166 to avoid them WARNING: aliasing errors must be expected set NGY to 166 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them aliasing errors are usually negligible using standard VASP settings and one can safely disregard these warnings serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) log文件如下： running on 12 nodes distr: one band on 1 nodes, 12 groups vasp.5.2.2 15Apr09 complex POSCAR found type information on POSCAR C F POSCAR found : 2 types and 367 ions LDA part: xc-table for Pade appr. of Perdew WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) mpirun: killing job... forrtl: error (78): process killed (SIGTERM) forrtl: error (78): process killed (SIGTERM) forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source vasp-intel-openmp 000000000050F37B Unknown Unknown Unknown vasp-intel-openmp 000000000043DDC7 Unknown Unknown Unknown vasp-intel-openmp 000000000042A22C Unknown Unknown Unknown libc.so.6 000000349141D994 Unknown Unknown Unknown vasp-intel-openmp 000000000042A139 Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source vasp-intel-openmp 000000000050F37B Unknown Unknown Unknown vasp-intel-openmp 000000000043DDC7 Unknown Unknown Unknown vasp-intel-openmp 000000000042A22C Unknown Unknown Unknown libc.so.6 000000349141D994 Unknown Unknown Unknown vasp-intel-openmp 000000000042A139 Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source vasp-intel-openmp 000000000071137D Unknown Unknown Unknown vasp-intel-openmp 000000000043FDE1 Unknown Unknown Unknown vasp-intel-openmp 000000000042A22C Unknown Unknown Unknown libc.so.6 000000349141D994 Unknown Unknown Unknown vasp-intel-openmp 000000000042A139 Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) "vasp_22127.bnode41.log" 59L, 3743C INCAR: SYSTEM = Band & BandStr for nanotubes ISTART = 0 ICHARG = 11 ISYM = 0 IBRION = -1 NSW = 0 ISPIN = 2 ENCUT = 400 NELM = 100 NELMIN = 2 EDIFF = 1.0e-4 EDIFFG = -.02 ISMEAR = 0 SIGMA = 0.1 LWAVE = .TRUE. LCHARG = .TRUE. IALGO = 48 NEDOS = 2001 EMIN =-7 EMAX = 2 LORBIT = 11 LREAL = Auto KPOINTS: k-points along high symmetry lines 3 ! 3 intersections Line-mode rec 0.000 0.000 0.000 ! gamma -0.333 0.666 0.000 ! K -0.333 0.666 0.000 ! K 0.000 0.500 0.000 ! M 0.000 0.500 0.000 ! M 0.000 0.000 0.000 ! gamma POSCAR:C:test 1.00000000000000 21.8190581464824014 -12.5982608119992001 0.0000000000000000 0.0000000000000000 25.1965216239984002 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0000000000000000 C F 200 167 Direct 0.0000269385182358 0.9999700055360143 0.3221857572598506 0.0674070194382284 0.0339751395793347 0.3545425744583194 0.1006994156838247 0.0011135264162898 0.3200875994910607 0.1678649861425880 0.0348838760932861 0.3533729886381604 0.2012171537511909 0.0021493619559502 0.3183599886540674 0.2679917161856386 0.0356412520917351 0.3524320315083172 0.3012978323512417 0.0026210807986148 0.3174945030154572 0.3677088964765418 0.0356586019013055 0.3519944713819373 0.4008679182661318 0.0020945252909704 0.3177377298448976 0.4670728271052630 0.0349235146317146 0.3521924315284151 0.5003659225344304 0.0010578149878130 0.3188572708218904 0.5666090110008497 0.0340219392078739 0.3528785956730743 0.5999405202709477 0.9999511429931012 0.3206522534320903 0.6663550617851852 0.0332195245553920 0.3542363310634579 0.6996077559549114 0.9991352370398894 0.3223021749465396 0.7663182214427223 0.0328123342096104 0.3549194778960608 0.7994666985095699 0.9988865384241969 0.3229110946107163 ................................... ....................................... |
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TCHL4
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2楼2013-01-27 13:33:20
TCHL4
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3楼2013-01-27 13:42:12
liliangfang
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【答案】应助回帖
★ ★
franch: 金币+2, 谢谢回帖交流，， 2013-01-28 22:17:54
franch: 金币+2, 谢谢回帖交流，， 2013-01-28 22:17:54
| 5.2不支持Line-mode的k，所以你算不了。可以参考一下http://muchong.com/bbs/viewthread.php?tid=3723568 |
4楼2013-01-27 17:26:05
