【答案】应助回帖

11楼2011-05-05 21:20:47

sunyang1988

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【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

zw_tju

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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

beyondstar

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【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

sleep桉

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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

zw_tju

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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

wuli8

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…………

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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