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xiehui0608

金虫 (小有名气)

应助: 0 (幼儿园)
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在线: 54.3小时
虫号: 584889
注册: 2008-08-01
专业: 理论和计算化学

[求助] VASP 计算能带出错，请高手过来帮忙！

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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