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7Â¥: Originally posted by warm_sake at 2021-09-29 13:55:11
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8Â¥2021-09-29 14:20:44
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2Â¥: originally posted by iamikaruk at 2021-09-28 08:13:47
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incar
ismear =  0            (gaussian smearing)
sigma  =  0.05         (smearing value in ev)
ibrion =  8           (determines the hessian matrix using dfpt)
ediff  =  1e-08        (scf energy convergence; in ev)
prec   =  accurate     (precision level)
encut  =  600        (cut-off energy for plane wave basis set, in ev)
ialgo  =  48           (davidson block iteration scheme)
lreal  = .false.       (projection operators: false)
lwave  = .flase.       (write wavecar or not)
lcharg = .flase.       (write chgcar or not)
addgrid= .true.        (increase grid; helps gga convergence)
ncore=4
3Â¥2021-09-28 11:34:41
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iamikaruk

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3Â¥: Originally posted by warm_sake at 2021-09-28 11:34:41
µ«ÊÇÀëÆæµÄÊÇ ÎÒ¸ø8 16ºË£¬¶¼Ã»ÓÐ4¸öºË¿ì£¬ÊÇÔõô»ØÊÂÄØ
incar
ismear =  0            (gaussian smearing)
sigma  =  0.05         (smearing value in ev)
ibrion =  8           (determines the hes ...

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4Â¥2021-09-28 12:59:24
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warm_sake

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4Â¥: Originally posted by iamikaruk at 2021-09-28 12:59:24
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