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hhshimin

гæ (СÓÐÃûÆø)

[ÇóÖú] ÓÃphonopy¼ÆËãÉù×ӯ׵ÄÎÊÌâ

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Band structure mode
Settings:
  Supercell:  [1 1 1]
Spacegroup:  I-4 m 2 (119)
Traceback (most recent call last):
  File "/home/wulixi/software/phonopy-0.9.1.4/bin/phonopy", line 493, in
    forces = file_IO.parse_FORCES( supercell )
  File "/home/wulixi/software/phonopy-0.9.1.4/lib/python/phonopy/file_IO.py", line 25, in parse_FORCES
    atom_number = int( line[0] )
ValueError: invalid literal for int() with base 10: '-0.0418223000'
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hedaors

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zzy870720z(½ð±Ò+1): ллÌáʾ 2011-06-21 10:58:42
hhshimin(½ð±Ò+5): Ê×ÏÈллÄãµÄ»Ø¸´£¬¿ÉÒÔÔÙ¶à˵µãÂð£¬ÎÒÊÇÐÂÊÖ£¬ËùÒÔ»¹ÊǸ㲻¶®¾ßÌåÓ¦¸ÃÔõô²Ù×÷²ÅÐÐ 2011-06-23 09:12:00
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2Â¥2011-06-21 10:28:53
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iamikaruk

ľ³æ (ÖøÃûдÊÖ)

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3Â¥2011-06-26 15:03:22
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enola

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uuv2010(½ð±Ò+1): ¶àл½»Á÷ 2011-06-26 20:14:17
zzy870720z(½ð±Ò+2): ллָ½Ì 2011-06-27 16:03:38
hhshimin(½ð±Ò+2): 2011-06-27 16:52:11
ÒýÓûØÌû:
Originally posted by hhshimin at 2011-06-21 09:52:12:
ÓÃphonopyºÍvasp×ö½Ó¿Ú¼ÆËãÉù×ӯף¬¿Õ¼äȺΪI-4m2ÒÑÓÃvasp¼ÆËãÁËÔ­×ÓÊÜÁ¦£¬µ«ÊÇÔÚ»­Éù×ÓÆ×ʱµ±ÊäÈëÃüÁîphonopy  -pºóûÓÐÉú³ÉÉù×ÓÆ×ͼ£¬¶øÊdzöÏÖÁËÒÔÏÂÐÅÏ¢
Band structure mode
Settings:
  Supercell:  [1 ...

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4Â¥2011-06-26 15:37:18
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positron

ľ³æ (Ö°Òµ×÷¼Ò)

ÒýÓûØÌû:
Originally posted by enola at 2011-06-26 15:37:18:
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5Â¥2011-06-26 17:16:02
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hhshimin

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by hedaors at 2011-06-21 10:28:53:
Äã×Ðϸ¼ì²éһϠÄãÉú³ÉµÄ FORCES Îļþ£¬Ó¦¸ÃÊÇÓдíÎó¡«
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SYSTEM = Various- local optimisation
PREC = Accurate
ENCUT = 400
EDIFF = 1e-5
IBRION = 1
ISIF =2
NSW = 100
ISMEAR =0
SIGMA = 0.2
POTIM = 0.1
#No writing charge density and wavefunction
LCHARG = FALSE
LWAVE = FALSE
#Target Pressure
#Finer optimization
EDIFFG = 2e-4
6Â¥2011-06-27 09:26:47
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hhshimin

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by iamikaruk at 2011-06-26 15:03:22:
Çë°Ñ¾ßÌåµÄINCAR/POSCAR/vasprun.xmlµÈÌù³öÀ´£¬ÕâÑù±È½ÏºÃ·½±ãÅжÏÎÊÌâËùÔÚ

ÎÒµÄINCARÎļþ

SYSTEM = Various- local optimisation
PREC = Accurate
ENCUT = 400
EDIFF = 1e-5
IBRION = 1
ISIF =2
NSW = 100
ISMEAR =0
SIGMA = 0.2
POTIM = 0.1
#No writing charge density and wavefunction
LCHARG = FALSE
LWAVE = FALSE
#Target Pressure
#Finer optimization
EDIFFG = 2e-4
7Â¥2011-06-27 09:28:13
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iamikaruk

ľ³æ (ÖøÃûдÊÖ)

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uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-06-27 10:24:35
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8Â¥2011-06-27 09:55:23
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ÐÅÈ請¨

Ìú¸Ëľ³æ (ÖªÃû×÷¼Ò)

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uuv2010(½ð±Ò+1): »¶Ó­²Î¼ÓÌÖÂÛ 2011-06-27 10:25:11
ÒýÓûØÌû:
Originally posted by iamikaruk at 2011-06-27 09:55:23:
ÄãÊÇÓÃvasp×Ô¼ºËãforce constant»¹ÊÇÓÃvaspËãÁ¦£¿
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9Â¥2011-06-27 10:13:24
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iamikaruk

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-06-27 10:25:22
zzy870720z(½ð±Ò+1): ллָ½Ì 2011-06-27 16:04:06
ÒýÓûØÌû:
Originally posted by ÐÅÈ請¨ at 2011-06-27 10:13:24:
ÓÃvaspËãÁ¦µÄ»°£¬ÄÇINCARÒªÈçºÎÐÞ¸ÄÄØ£¿

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10Â¥2011-06-27 10:14:44
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