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songp295

ľ³æ (СÓÐÃûÆø)


[ÇóÖú] vasp×öMD

¸÷λ´óÏÀ£¬¸Õ½Ó´¥VASP,ÏëÓÃËü×öÒ»¸ö±íÃæµÄMD ¹²90¸öÔ­×Ó£¬°üº¬72¸ö½ðÔ­×Ó£¬incarÈçÏ£º
SYSTEM=au2-1
PREC=normal
EDIFF=0.001
IALGO=48  
NWRITE=0
NCORE=8
ENCUT=250   
NELECT=5482
ISPIN=1   
ISMEAR=-1
NELMIN=8
SIGMA=0.05
NSW=200
LREAL=A
LCHARG=F
POTIM=0.5        
IBRION=0
SMASS>=0
TEBEG=298
  
¸Õ¼ÆËã¾ÍÌø³ö£¬·´¸´ÐÞ¸Äincar£¬Ò»Ö±²»ÖªµÀÎÊÌâÔÚÄÄÀÇë´óÏÀÖ¸½Ì¡£
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          16 )
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 16369 on node ln038 exited on signal 9 (Killed).
--------------------------------------------------------------------------
  The job was finished at Tue Jan 15 10:52:11 CST 2013
--------------------------------------------------------

OURCAR Ò»Ö±¾ÍÍ£ÔÚÕâÀ
WARNING: aliasing errors must be expected set NGX to 130 to avoid them
WARNING: aliasing errors must be expected set NGY to 130 to avoid them
WARNING: aliasing errors must be expected set NGZ to 218 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)
»Ø¸´´ËÂ¥
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sunshoutian168

Òø³æ (СÓÐÃûÆø)

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fzx2008: ½ð±Ò+3, лл½»Á÷£¡ 2013-01-15 22:21:18
songp295: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2013-01-16 12:57:39
¿´ÁËÄãµÄ  INCAR  ÊDz»ÊÇ×ö´øµçµÄÌåϵ°¡£¿
SMASS>=0  ÕâÑù ÉèÖÃÊDz»¶ÔµÄ£¬Òª¸øÒ»¸ö¾ßÌåµÄÊýÖµ  ±ÈÈç0£¬ 1£¬ 2  Õ⼸¸ö¶¼ÊÇNVTµÄϵ×Û
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»¹ÓÐÄãµÄÌåϵÊǵ¼ÌåÂ𣿣¬Èç¹ûÊǵϰ  ÕâÑùµÄ INCAR»¹È±ÉÙ¼¸¸ö²ÎÊý¡£
Ilovechemistry
2Â¥2013-01-15 16:48:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sunshoutian168

Òø³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

Found in the vasp official website:

Nose-frequency (NF) in OUTCAR is in Hz (hertz). To convert it to cm-1 use the formula
NF*33.3567/2 pi (NF is Nose frequency in THz)

NF1/NF2 = sqrt(SMASS2)/sqrt(SMASS1)

°´ÕÕÉÏÊö¹«Ê½ ¿ÉÒÔ»»Ëã³öÀ´ËùÐèÒªµÄsmass

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

Ilovechemistry
3Â¥2013-01-16 12:33:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

songp295

ľ³æ (СÓÐÃûÆø)


ËÍÏÊ»¨Ò»¶ä
ÒýÓûØÌû:
3Â¥: Originally posted by sunshoutian168 at 2013-01-16 12:33:41
Found in the vasp official website:

Nose-frequency (NF) in OUTCAR is in Hz (hertz). To convert it to cm-1 use the formula
NF*33.3567/2 pi (NF is Nose frequency in THz)

NF1/NF2 = sqrt(SMASS2 ...

·Ç³£¸Ðл£¬ÊÇ×öµÄ½ðÄÉÃ×°ôÉϵÄÎü¸½¡£×òÌì²âÊÔÁË£¬ÊÇÌåϵ̫´óµÄÔµ¹Ê¡£ÔÙ°´ÕÕÄúµÄ½¨Òé½øÐÐÐ޸ġ£
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4Â¥2013-01-16 12:59:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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