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2Â¥: Originally posted by Ó¥ÓðÁú at 2015-06-12 16:50:41
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awdawdawdd

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5Â¥2015-06-12 23:57:36
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rdw00

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5Â¥: Originally posted by awdawdawdd at 2015-06-12 23:57:36
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6Â¥2015-06-13 08:52:23
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awdawdawdd

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ÒýÓûØÌû:
6Â¥: Originally posted by rdw00 at 2015-06-13 08:52:23
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   PREC   =  accurate  low | medium | high
   ENCUT  =  500 eV
   NELMDL =    -8     number of delayed ELM steps
   NELM   =    300    number of ELM steps
   EDIFF  =  1E-05    energy stopping-criterion for ELM
   LREAL  =  Auto    real-space projection (.FALSE., .TRUE., On, Auto)
   NSW    =  1500  max number of geometry steps
   IBRION =   2      ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
   EDIFFG =    -0.01   force (eV/A) stopping-criterion for geometry steps
   ISIF   =     2     (1:force=y stress=y ions=y shape=y volume=n)
   ISMEAR =     0     (-1-Fermi, 1-Methfessel/Paxton)
   SIGMA  =     0.05   broadening in eV
   LORBIT = 10
   LPLANE = .TRUE.
   ALGO = normal
   NPAR = 8
   IVDW = 2 | 20
7Â¥2015-06-18 22:01:40
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rdw00

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by awdawdawdd at 2015-06-18 22:01:40
LCHARG = F
   LWAVE  = F
   PREC   =  accurate  low | medium | high
   ENCUT  =  500 eV
   NELMDL =    -8     number of delayed ELM steps
   NELM   =    300    number of ELM steps
   EDIFF  =  ...

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8Â¥2015-06-19 08:08:07
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5Â¥: Originally posted by awdawdawdd at 2015-06-12 23:57:36
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