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chuanghua304

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chuanghua304

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6Â¥2015-07-01 16:19:10
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Physicser

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liliangfang: ½ð±Ò+1, лл½»Á÷ 2014-11-03 07:33:57
chuanghua304: ½ð±Ò+20, ¡ï¡ï¡ïºÜÓаïÖú 2014-11-12 13:57:01
INCAR_1
SYSTEM = - local optimisation
ENCUT = 500
EDIFF = 1e-5
IBRION = 2
ISIF = 2
NSW = 0
ISMEAR = 0 ; SIGMA = 0.05
POTIM = 0.1
#Wavefunction and charge
LWAVE = T
LCHARG = T
#Target Pressure
#PSTRESS = 3000
#Finer optimization
EDIFFG = -0.01

LOPTICS=.TRUE.
NBANDS=144
NEDOS=2000

#ALGO=BSE
#NOMEGA = 50
#LSPECTRAL=.TRUE.

INCAR_2
SYSTEM = - local optimisation
ENCUT = 500
EDIFF = 1e-5
IBRION = 2
ISIF = 2
NSW = 0
ISMEAR = 0 ; SIGMA = 0.05
POTIM = 0.1
#Wavefunction and charge
LWAVE = T
LCHARG = T
#Target Pressure
#PSTRESS = 3000
#Finer optimization
EDIFFG = -0.01

LOPTICS = .TRUE.
NBANDS=144
NEDOS=2000
ALGO=GW0
NELM=1
NOMEGA=72
LSPECTRAL = .TRUE.
ENCUTGW = 500


INCAR_3
SYSTEM = - local optimisation
ENCUT = 500
EDIFF = 1e-5
IBRION = 2
ISIF = 2
NSW = 0
ISMEAR = 0 ; SIGMA = 0.05
POTIM = 0.1
#Wavefunction and charge
LWAVE = T
LCHARG = T
#Target Pressure
#PSTRESS = 3000
#Finer optimization
EDIFFG = -0.01

LOPTICS = .TRUE.
NBANDS=144
NEDOS=2000
ALGO=BSE
NOMEGA=72
ENCUTGW  = 500
NBANDSO  = 12
NBANDSV  = 12
LSPECTRAL = .TRUE.
2Â¥2014-11-02 21:49:34
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

40961001

½ð³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by Physicser at 2014-11-02 21:49:34
INCAR_1
SYSTEM = - local optimisation
ENCUT = 500
EDIFF = 1e-5
IBRION = 2
ISIF = 2
NSW = 0
ISMEAR = 0 ; SIGMA = 0.05
POTIM = 0.1
#Wavefunction and charge
LWAVE = T
LCHARG = T
#Target Pres ...

ÄãºÃ£¬ÇëÎÊÄã¸øµÄÕâ¸öINCARËãµÄÊÇʲôÌåϵѽ£¿ÄãÓÐ×ö¹ý¶þά²ÄÁϵļÆËãÂð£¿ÏëѧϰһÏ£¬Ð»Ð»
...............
3Â¥2014-11-12 11:13:49
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chuanghua304

½û³æ (Ö°Òµ×÷¼Ò)

±¾ÌûÄÚÈݱ»ÆÁ±Î

4Â¥2014-11-12 13:58:40
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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