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xiehui0608

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] VASP ¼ÆËãÄÜ´ø³ö´í£¬Çë¸ßÊÖ¹ýÀ´°ï棡

vasp ¼ÆËãÄÜ´øÊ±³ö´í£¬²»ÖªµÀÊÇʲôԭÒò£¬¼±Ðè°ïÖú£¡Ã¿´Î¼ÆËãµ½OUTCARÀïÄDz½¾Í±»KillµôÁË¡£
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)


logÎļþÈçÏ£º
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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