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tinkie0411

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 387.7
散金: 13
帖子: 95
在线: 77.9小时
虫号: 1074695
注册: 2010-08-14
专业: 金属功能材料

[求助] Vasp+phonopy 声子谱出现离奇虚频！

我用vasp+phonopy计算奥氏体的声子谱，出现离奇虚频，以前用fropho也是这样，苦恼了很久，我到底错哪了呢？请大家帮忙看看，非常感谢！
原胞16个原子 2x2x2超胞
INCAR
System = Ni2MnGa 16 atoms
PREC = Accurate #cutoff + wrap around errors.
IBRION = 2 #conj. grad. relaxation.
NSW = 50 #numberof ionic steps taken in minimization. Make it odd.
ISIF = 7 #whether stress tensor is calculated, what is allowed to relax.
ENCUT = 500 #cutoff
EDIFF = 1.0e-08
EDIFFG = -1.0e-06
NELMIN = 5
ISMEAR = 1
SIGMA = 0.1
IALGO = 38
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .FALSE.
LCHARG = .FALSE.
NPAR = 4

POSCAR
Calculation of Ni2MnGa Fm3m
5.81100000000000
   0.9839605694317315 0.0000000000000000 0.0000000000000000
   0.0000000000000000 0.9839605694317315 0.0000000000000000
   0.0000000000000000 0.0000000000000000 0.9839605694317315
Ni Mn Ga
   8    4    4
Direct
  0.2500000000000000  0.2500000000000000  0.2500000000000000
  0.2500000000000000  0.7500000000000000  0.2500000000000000
  0.7500000000000000  0.2500000000000000  0.2500000000000000
  0.7500000000000000  0.7500000000000000  0.2500000000000000
  0.2500000000000000  0.2500000000000000  0.7500000000000000
  0.2500000000000000  0.7500000000000000  0.7500000000000000
  0.7500000000000000  0.2500000000000000  0.7500000000000000
  0.7500000000000000  0.7500000000000000  0.7500000000000000
  0.5000000000000000  0.5000000000000000  0.5000000000000000
  0.0000000000000000  0.5000000000000000  0.0000000000000000
  0.5000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000  0.5000000000000000
  0.0000000000000000  0.0000000000000000  0.0000000000000000
  0.5000000000000000  0.5000000000000000  0.0000000000000000
  0.0000000000000000  0.5000000000000000  0.5000000000000000
  0.5000000000000000  0.0000000000000000  0.5000000000000000

KPOINTS
Ni2MnGa
0
Gamma point shift
12 12 12
0  0  0

band.conf
ATOM_NAME = Ni Mn Ga
DIM = 2 2 2
PRIMITIVE_AXIS = 0.0 0.5 0.5  0.5 0.0 0.5  0.5 0.5 0.0
BAND = 0.0 0.0 0.0 0.5 0.5 1.0

FORCE_SETS
128
3

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0.0000017200 0.0000000000 -0.0000160900
0.0000340000 0.0000000000 0.0000763200

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1楼 2014-03-27 21:42:40

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chuanghua304

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tinkie0411: 金币+5, ★★★很有帮助, 很有帮助, 感谢交流！ 2014-03-31 18:24:24

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4楼2014-03-29 19:14:43

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fzx2008

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tinkie0411: 金币+5, ★★★很有帮助, 感谢交流！ 2014-03-28 16:23:22

因为你是有限位移法计算声子，phonopy建超胞并施以位移，生成POSCAR-00*，在VASP进行力计算时（获取FORCE_SET），不能再结构优化！
所以将这儿INCAR中
IBRION=2 ==> IBRION=-1
NSW=50 ==> NSW=1
然后重复计算流程，再试试

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2楼2014-03-28 09:39:12

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tinkie0411

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2楼: Originally posted by fzx2008 at 2014-03-28 09:39:12
因为你是有限位移法计算声子，phonopy建超胞并施以位移，生成POSCAR-00*，在VASP进行力计算时（获取FORCE_SET），不能再结构优化！
所以将这儿INCAR中
IBRION=2 ==> IBRION=-1
NSW=50 ==> NSW=1
然后重复 ...

版主你好感谢你的回复！我的表述不够准确帖子中的INCAR POSCAR是原胞计算中使用的超胞中有128个原子（2x2x2超胞）超胞计算的INCAR
System = Ni2MnGa 4 atoms

PREC = Accurate #cutoff + wrap around errors.
IBRION = -1 #conj. grad. relaxation.
NSW = 0 #numberof ionic steps taken in minimization. Make it odd.

ENCUT = 500 #cutoff
EDIFF = 1.0e-08
NELMIN = 5
ISMEAR = 1
SIGMA = 0.1
IALGO = 38
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .FALSE.
LCHARG = .FALSE.
NPAR = 4

KPOINTS：6x6x6 请再帮我看看，非常感谢！

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3楼2014-03-28 16:27:34

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4楼: Originally posted by chuanghua304 at 2014-03-29 19:14:43
你这个INCAR好像有些问题。我建议你用 IBRION = 6 比 IBRION = 8省内存，两个速度都差不多，准确率前者稍微好的点。另外产生超胞后一定要用SPOSCAR 这个文件。cp SPOSCAR POSCAR 就OKl. 具体INCAR设置 http://cms.m ...

chuanghua你好，感谢你的回复！你说的是DFPT的方法吧？我现在用的是直接位移法，不知道两者的结果会不会有所不同呢？你说的这种方法是不是只需要一次超胞计算就可以了？我会试试看的，多谢！

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5楼2014-03-31 18:23:58

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