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sleep桉

新虫 (初入文坛)

引用回帖:
Originally posted by sunyang1988 at 2011-05-05 21:04:46:
不知道你用的是怎样神奇的电脑,太快了

这都是提交到服务器上计算的。
11楼2011-05-05 21:20:47
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sunyang1988

至尊木虫 (著名写手)

【答案】应助回帖

引用回帖:
Originally posted by sleep桉 at 2011-05-05 21:20:47:
这都是提交到服务器上计算的。

我在上海超算中心用32核,算28个原子的LiFePO4,6*3*5K点,一个电子步要十个小时以上
心之所向无惧无悔
12楼2011-05-06 09:00:22
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zw_tju

木虫 (小有名气)

引用回帖:
Originally posted by sleep桉 at 2011-05-05 21:19:41:
我进行了参数优化后确实快了好多倍,静态计算肯定没问题,能量都能准确,只是弛豫时原子位置变化太小

楼主能把INCAR贴一下吗?学习学习。。。呵呵
13楼2011-05-06 14:01:24
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beyondstar

木虫 (正式写手)

【答案】应助回帖

要加空能带的吧,不知道你加没
14楼2011-05-08 11:23:18
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sleep桉

新虫 (初入文坛)

引用回帖:
Originally posted by zw_tju at 2011-05-06 14:01:24:
楼主能把INCAR贴一下吗?学习学习。。。呵呵

ISTART = 0
ICHARG = 2
ENCUT = 300
ISMEAR = 0
LHFCALC = .TURE
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.5
NKRED = 2
PRECFOCK = Fast
IBRION = 2
NSW = 50
互相学习!
15楼2011-05-09 13:25:16
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zw_tju

木虫 (小有名气)

引用回帖:
Originally posted by sleep桉 at 2011-05-09 13:25:16:
ISTART = 0
ICHARG = 2
ENCUT = 300
ISMEAR = 0
LHFCALC = .TURE
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.5
NKRED = 2
PRECFOCK = Fast
IBRION = 2
NSW = 50
互相学习!

受教受教。。。呵呵
16楼2011-05-09 13:41:03
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wuli8

荣誉版主 (知名作家)

…………

优秀版主优秀版主

引用回帖:
799683楼: Originally posted by sleep桉 at 2011-05-09 13:25:16
ISTART = 0
ICHARG = 2
ENCUT = 300
ISMEAR = 0
LHFCALC = .TURE
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.5
NKRED = 2
PRECFOCK = Fast
IBRION = 2
NSW = 50
互相学习!...

ISTART = 0?楼主你错了。

http://cms.mpi.univie.ac.at/vasp ... k_calculations.html

手册上推荐:
A typical INCAR file for a Hartree-Fock or hybrid HF/DFT calculation for an insulator or semiconductor has the following input lines:

ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.2
NBANDS = number of occupied bands
ALGO = All ; TIME = 0.4
PRECFOCK  = Fast  ! used PRECFOCK = Normal for high quality calculations
NKRED     = 2     ! omit flag for high quality calculations

For metals and small gap semiconductors it is recommended to use.
ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.2
ALGO = Damped ; TIME = 0.4
PRECFOCK  = Fast  ! used PRECFOCK = Normal for high quality calculations
NKRED     = 2     ! omit flag for high quality calculations

…………
17楼2013-01-17 21:12:08
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