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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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tinkie0411

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6楼: Originally posted by chuanghua304 at 2014-03-31 19:24:37
http://cms.mpi.univie.ac.at/vasp ... stant_approach.html你好好看看这个链接吧！IBRION = 6是差分方法。IBRION = 8是DFPT方法。一般情况下结果给你一步步产生位移差不多。我建议你用IBRION = 6实质跟你产生位移方 ...

非常感谢你的回复链接我打不开麻烦你再给我发一下吧多谢另外我还想请问你建立超胞的时候一般是多大比较好呢我帖子中的超胞是2x2x2 已经是128个原子了还是出现很离奇的虚频
还有一个问题让我很困惑我算的是fcc结构它的primitive cell 的基矢是
0 0.5 0.5
0.5 0 0.5
0.5 0.5 0
我是应该用primitive cell做最初的优化然后超胞也按照这个基轴方向扩大呢还是应该按照立方
1 0 0
0 1 0
0 0 1
这样做好呢两种方法我都尝试过不过都有很大的虚频是不是我的胞建立的还是不够大啊？多谢！

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8楼2014-03-31 21:05:09

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fzx2008

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sunyang1988: 金币+2, 谢谢交流 2014-03-28 09:53:42
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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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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