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maoxinxina

Òø³æ (СÓÐÃûÆø)

[ÇóÖú] ERROR: charge density could not be read from file CHGCAR for ICHARG>10 ÒÑÓÐ2È˲ÎÓë

¼ÆËãµç×Ó̬ÃܶȵÄʱºò³öÏÖÎÊÌ⣺1.ÏÈ×öÁËÒ»²½×ÔÇ¢¼ÆËã  INCARÈçÏ£º
SYSTEM=Al-fcc
PREC=Accurate
EDIFF=0.1E-04
ENCUT= 400.0
ISTART= 0
ISMEAR= 1  
SIGMA=0.2



µÚ¶þ²¿£¬°ÑCHGCAR£¬CHG, WAVECAR,  KPOINTS, POSCAR£¬POTCAR£¬¸´ÖƵ½ÁíÒ»¸öÎļþ¼ÐÏ£¬½øÐÐÒ»²½·Ç×ÔÇ¢¼ÆË㣺INCARÈçÏ£º
SYSTEM = Al-fcc
ENCUT=400
ISTART=1
ICHARG = 11
PREC=Normal
LREAL=.F.
IBRION=-1
ISIF=2
NSW=0
POTIM=0.5
EDIFFG=-0.05
NGX=58
NGY=58
NGZ=44
NELM=60
EDIFF=0.1E-04

LCHARG = .TRUE.
LWAVE = .TRUE.
ISMEAR=-5
SIGMA=0.2
ALGO=Fast
LORBIT=10
NEDOS=1000
EMIN=-19.94
EMAX=6.80
NBANDS=48



EMIN, EMAX£¬ NBANDS¶¼Êǰ´ÉÏÒ»²½µÄEIGENVALUEÎļþ¼ÐÀïÃæµÄ¸ø³ö¡£NGX,NGY,NGZ°´OUTCARÀïÃæµÄWARNING¸ø³ö¡£¸ø³öµÄ´íÎóÈçÏ£º
found WAVECAR, reading the header
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
WARNING: dimensions on CHGCAR file are different
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10



OUTCAR¸ø³öµÄÌáʾÊÇ£º maximum and minimum number of plane-waves per node :      2337     2268

maximum number of plane-waves:      9289
maximum index in each direction:
   IXMAX=   14   IYMAX=   14   IZMAX=   10
   IXMIN=  -14   IYMIN=  -14   IZMIN=  -11

NGX is ok and might be reduce to  58
NGY is ok and might be reduce to  58
NGZ is ok and might be reduce to  44

parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)

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maoxinxina: ½ð±Ò+50, ¡ï¡ï¡ïºÜÓаïÖú 2017-06-18 06:13:41
maoxinxina: ½ð±Ò+28 2017-06-19 20:04:02
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1.ÏÈ×öÁËÒ»²½×ÔÇ¢¼ÆËã  INCARÈçÏ£º
SYSTEM=Al-fcc
PREC=Accurate
EDIFF=0.1E-04
ENCUT= 400.0
ISTART=0
ICHARG = 2
ISMEAR= 1  
SIGMA=0.2
LCHARG = .TRUE.
LWAVE = .TRUE.
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SYSTEM=Al-fcc
PREC=Accurate
EDIFF=0.1E-04
ENCUT= 400.0
ISTART=1
ICHARG = 11  
ISMEAR= 1
SIGMA=0.2
LCHARG =F
LWAVE = F
http://blog.sciencenet.cn/u/pfliu89
7Â¥2017-06-13 12:18:41
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zhangfrank

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ÒýÓûØÌû:
7Â¥: Originally posted by ÂþÌìÆ®Ñ© at 2017-06-13 12:18:41
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1.ÏÈ×öÁËÒ»²½×ÔÇ¢¼ÆËã  INCARÈçÏ£º
SYSTEM=Al-fcc
PREC=Accurate
EDIFF=0.1E-04
ENCUT= 400.0
ISTART=0
ICHARG = 2
ISMEAR= 1  
SIGMA=0.2
LCHARG  ...

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3Â¥: Originally posted by ËêÔÂSilence at 2017-06-12 20:03:13
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SB25000

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ÂþÌìÆ®Ñ©: ½ð±Ò+5, лл½»Á÷ 2017-06-13 12:15:30
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maoxinxina

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ÒýÓûØÌû:
5Â¥: Originally posted by SB25000 at 2017-06-12 21:02:13
PRECÒª±£³ÖÒ»Ö£¬Äã¸ÄÁ˵±È»³ö´í

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liutaifeng

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maoxinxina(ÂþÌìÆ®Ñ©´ú·¢): ½ð±Ò+2, лл½»Á÷ 2017-06-13 16:54:44
maoxinxina: ½ð±Ò+20, ¡ïÓаïÖú 2017-06-18 06:14:15
ÄãÈ·¶¨ÄãµÚÒ»²½¼ÆËãºóCHGCARÓж«Î÷Âð£¬LCHARG = .TRUE.ÄãÊDz»ÊÇû¸ÄΪT
9Â¥2017-06-13 16:08:36
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maoxinxina

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
9Â¥: Originally posted by liutaifeng at 2017-06-13 16:08:36
ÄãÈ·¶¨ÄãµÚÒ»²½¼ÆËãºóCHGCARÓж«Î÷Âð£¬LCHARG = .TRUE.ÄãÊDz»ÊÇû¸ÄΪT

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