版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

>论坛更新日志 (4213)
>学术会议 (143)
>导师招生 (125)
>论文投稿 (118)
>文献求助 (86)
>休闲灌水 (84)
>虫友互识 (73)
>博后之家 (72)
>考博 (44)
>基金申请 (42)
>硕博家园 (40)
>教师之家 (23)
>公派出国 (23)
>考研 (23)
>找工作 (22)
>论文道贺祈福 (17)

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

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

1
  0.0100000000000000 0.0000000000000000 0.0000000000000000
  -0.0447937100 0.0000000000 0.0000000000
  -0.0022083000 0.0000000000 0.0000000000
0.0002834200 0.0000000000 0.0000000000
0.0005074600 0.0000000000 0.0000000000
0.0002834200 0.0000000000 0.0000000000
0.0005074600 0.0000000000 0.0000000000
  -0.0001019700 0.0000000000 0.0000000000
  -0.0001214700 0.0000000000 0.0000000000
  -0.0021296800 0.0000061100 -0.0017181500
0.0002981100 0.0000042400 -0.0001220200
  -0.0021296800 -0.0000061100 0.0017181500
0.0002981100 -0.0000042400 0.0001220200
  -0.0002235000 0.0000005300 -0.0001219000
0.0000063600 -0.0000019000 -0.0001358000
  -0.0002235000 -0.0000005300 0.0001219000
0.0000063600 0.0000019000 0.0001358000
0.0014747100 0.0000000000 0.0000000000
0.0013079500 0.0000000000 0.0000000000
  -0.0003906100 0.0000000000 0.0000000000
  -0.0004202600 0.0000000000 0.0000000000
  -0.0003906100 0.0000000000 0.0000000000
  -0.0004202600 0.0000000000 0.0000000000
  -0.0001411400 0.0000000000 0.0000000000
  -0.0001458900 0.0000000000 0.0000000000
0.0000098300 -0.0004765000 0.0003015900
  -0.0000132800 0.0004863400 0.0003227200
0.0000098300 0.0004765000 -0.0003015900
  -0.0000132800 -0.0004863400 -0.0003227200
  -0.0000873200 0.0000243500 0.0000436900
  -0.0001023300 -0.0000214700 0.0000457900
  -0.0000873200 -0.0000243500 -0.0000436900
  -0.0001023300 0.0000214700 -0.0000457900
  -0.0021296800 -0.0017181500 0.0000061100
0.0002981100 -0.0001220200 0.0000042400
  -0.0002235000 -0.0001219000 0.0000005300
0.0000063600 -0.0001358000 -0.0000019000
  -0.0021296800 0.0017181500 -0.0000061100
0.0002981100 0.0001220200 -0.0000042400
  -0.0002235000 0.0001219000 -0.0000005300
0.0000063600 0.0001358000 0.0000019000
  -0.0001858100 -0.0003082500 -0.0003082500
  -0.0000357000 -0.0000441700 -0.0000441700
  -0.0001760500 -0.0003167400 0.0003167400
  -0.0000286800 -0.0000454400 0.0000454400
  -0.0001760500 0.0003167400 -0.0003167400
  -0.0000286800 0.0000454400 -0.0000454400
  -0.0001858100 0.0003082500 0.0003082500
  -0.0000357000 0.0000441700 0.0000441700
0.0000098300 0.0003015900 -0.0004765000
  -0.0000132800 0.0003227200 0.0004863400
  -0.0000873200 0.0000436900 0.0000243500
  -0.0001023300 0.0000457900 -0.0000214700
0.0000098300 -0.0003015900 0.0004765000
  -0.0000132800 -0.0003227200 -0.0004863400
  -0.0000873200 -0.0000436900 -0.0000243500
  -0.0001023300 -0.0000457900 0.0000214700
0.0010957800 0.0009302800 0.0009302800
  -0.0004880100 -0.0002097600 -0.0002097600
  -0.0004960500 -0.0002122500 0.0002122500
0.0010710500 0.0009207900 -0.0009207900
  -0.0004960500 0.0002122500 -0.0002122500
0.0010710500 -0.0009207900 0.0009207900
0.0010957800 -0.0009302800 -0.0009302800
  -0.0004880100 0.0002097600 0.0002097600
0.0021380700 0.0088911200 0.0088911200
0.0010003800 -0.0004353000 -0.0004353000
0.0005217000 0.0002742400 -0.0000502700
0.0001538600 -0.0001180500 -0.0002977400
0.0005217000 -0.0000502700 0.0002742400
0.0001538600 -0.0002977400 -0.0001180500
0.0006522300 -0.0001959600 -0.0001959600
  -0.0000606100 -0.0000371000 -0.0000371000
0.0020156100 -0.0087338000 0.0087338000
0.0009851700 0.0004602900 -0.0004602900
0.0005337700 -0.0002636000 -0.0000374300
0.0001582700 0.0001057500 -0.0002919500
0.0005337700 0.0000374300 0.0002636000
0.0001582700 0.0002919500 -0.0001057500
0.0006561400 0.0001764100 -0.0001764100
  -0.0000641600 0.0000287400 -0.0000287400
0.0021380700 -0.0088911200 -0.0088911200
0.0010003800 0.0004353000 0.0004353000
0.0005217000 -0.0002742400 0.0000502700
0.0001538600 0.0001180500 0.0002977400
0.0005217000 0.0000502700 -0.0002742400
0.0001538600 0.0002977400 0.0001180500
0.0006522300 0.0001959600 0.0001959600
  -0.0000606100 0.0000371000 0.0000371000
0.0020156100 0.0087338000 -0.0087338000
0.0009851700 -0.0004602900 0.0004602900
0.0005337700 0.0002636000 0.0000374300
0.0001582700 -0.0001057500 0.0002919500
0.0005337700 -0.0000374300 -0.0002636000
0.0001582700 -0.0002919500 0.0001057500
0.0006561400 -0.0001764100 0.0001764100
  -0.0000641600 -0.0000287400 0.0000287400
0.0084243100 0.0114161200 0.0114161200
  -0.0004298200 0.0002268100 0.0002268100
0.0000014200 -0.0000577300 -0.0000056500
0.0000512400 0.0000532200 -0.0000367400
0.0000014200 -0.0000056500 -0.0000577300
0.0000512400 -0.0000367400 0.0000532200
0.0000123800 0.0000546200 0.0000546200
  -0.0001337100 0.0000342600 0.0000342600
0.0085188400 0.0116999000 -0.0116999000
  -0.0004163300 0.0002386800 -0.0002386800
0.0000151400 -0.0000621100 -0.0000034200
0.0000326900 0.0000380500 0.0000432000
0.0000151400 0.0000034200 0.0000621100
0.0000326900 -0.0000432000 -0.0000380500
0.0000127000 0.0000466600 -0.0000466600
  -0.0001353700 0.0000442000 -0.0000442000
0.0084243100 -0.0114161200 -0.0114161200
  -0.0004298200 -0.0002268100 -0.0002268100
0.0000014200 0.0000577300 0.0000056500
0.0000512400 -0.0000532200 0.0000367400
0.0000014200 0.0000056500 0.0000577300
0.0000512400 0.0000367400 -0.0000532200
0.0000123800 -0.0000546200 -0.0000546200
  -0.0001337100 -0.0000342600 -0.0000342600
0.0085188400 -0.0116999000 0.0116999000
  -0.0004163300 -0.0002386800 0.0002386800
0.0000151400 0.0000621100 0.0000034200
0.0000326900 -0.0000380500 -0.0000432000
0.0000151400 -0.0000034200 -0.0000621100
0.0000326900 0.0000432000 0.0000380500
0.0000127000 -0.0000466600 0.0000466600
  -0.0001353700 -0.0000442000 0.0000442000

65
  0.0100000000000000 0.0000000000000000 0.0000000000000000
0.0019979800 0.0086924900 0.0086924900
0.0010790600 0.0003450800 0.0003450800
0.0005463700 -0.0004187500 -0.0000193800
0.0001553100 -0.0001204300 -0.0001882700
0.0005463700 -0.0000193800 -0.0004187500
0.0001553100 -0.0001882700 -0.0001204300
0.0007132400 -0.0002323300 -0.0002323300
  -0.0000661700 -0.0000439500 -0.0000439500
0.0019979800 -0.0086924900 0.0086924900
0.0010790600 -0.0003450800 0.0003450800
0.0005463700 0.0004187500 -0.0000193800
0.0001553100 0.0001204300 -0.0001882700
0.0005463700 0.0000193800 -0.0004187500
0.0001553100 0.0001882700 -0.0001204300
0.0007132400 0.0002323300 -0.0002323300
  -0.0000661700 0.0000439500 -0.0000439500
0.0021523500 -0.0089356200 -0.0089356200
0.0009144300 -0.0001879900 -0.0001879900
0.0005104800 0.0004778800 0.0000706800
0.0001605400 0.0001031900 0.0001841000
0.0005104800 0.0000706800 0.0004778800
0.0001605400 0.0001841000 0.0001031900
0.0005970600 0.0003562800 0.0003562800
  -0.0000550200 0.0000194000 0.0000194000
0.0021523500 0.0089356200 -0.0089356200
0.0009144300 0.0001879900 -0.0001879900
0.0005104800 -0.0004778800 0.0000706800
0.0001605400 -0.0001031900 0.0001841000
0.0005104800 -0.0000706800 0.0004778800
0.0001605400 -0.0001841000 0.0001031900
0.0005970600 -0.0003562800 0.0003562800
  -0.0000550200 -0.0000194000 0.0000194000
0.0019979800 0.0086924900 -0.0086924900
0.0010790600 0.0003450800 -0.0003450800
0.0005463700 -0.0004187500 0.0000193800
0.0001553100 -0.0001204300 0.0001882700
0.0005463700 -0.0000193800 0.0004187500
0.0001553100 -0.0001882700 0.0001204300
0.0007132400 -0.0002323300 0.0002323300
  -0.0000661700 -0.0000439500 0.0000439500
0.0019979800 -0.0086924900 -0.0086924900
0.0010790600 -0.0003450800 -0.0003450800
0.0005463700 0.0004187500 0.0000193800
0.0001553100 0.0001204300 0.0001882700
0.0005463700 0.0000193800 0.0004187500
0.0001553100 0.0001882700 0.0001204300
0.0007132400 0.0002323300 0.0002323300
  -0.0000661700 0.0000439500 0.0000439500
0.0021523500 -0.0089356200 0.0089356200
0.0009144300 -0.0001879900 0.0001879900
0.0005104800 0.0004778800 -0.0000706800
0.0001605400 0.0001031900 -0.0001841000
0.0005104800 0.0000706800 -0.0004778800
0.0001605400 0.0001841000 -0.0001031900
0.0005970600 0.0003562800 -0.0003562800
  -0.0000550200 0.0000194000 -0.0000194000
0.0021523500 0.0089356200 0.0089356200
0.0009144300 0.0001879900 0.0001879900
0.0005104800 -0.0004778800 -0.0000706800
0.0001605400 -0.0001031900 -0.0001841000
0.0005104800 -0.0000706800 -0.0004778800
0.0001605400 -0.0001841000 -0.0001031900
0.0005970600 -0.0003562800 -0.0003562800
  -0.0000550200 -0.0000194000 -0.0000194000
  -0.0500008700 0.0000000000 0.0000000000
  -0.0009616600 0.0000000000 0.0000000000
  -0.0017445500 0.0000000000 0.0000000000
  -0.0003192000 0.0000000000 0.0000000000
  -0.0017445500 0.0000000000 0.0000000000
  -0.0003192000 0.0000000000 0.0000000000
  -0.0012494800 0.0000000000 0.0000000000
  -0.0011549000 0.0000000000 0.0000000000
  -0.0006645900 0.0000000000 -0.0005851500
  -0.0007024000 0.0000000000 0.0006503300
  -0.0000792400 0.0000000000 -0.0000102400
  -0.0001013700 0.0000000000 -0.0000008700
  -0.0006645900 0.0000000000 0.0005851500
  -0.0007024000 0.0000000000 -0.0006503300
  -0.0000792400 0.0000000000 0.0000102400
  -0.0001013700 0.0000000000 0.0000008700
0.0016391100 0.0000139100 0.0000139100
  -0.0003675100 0.0000068900 0.0000068900
0.0016391100 -0.0000139100 0.0000139100
  -0.0003675100 -0.0000068900 0.0000068900
0.0016391100 0.0000139100 -0.0000139100
  -0.0003675100 0.0000068900 -0.0000068900
0.0016391100 -0.0000139100 -0.0000139100
  -0.0003675100 -0.0000068900 -0.0000068900
  -0.0006645900 -0.0005851500 0.0000000000
  -0.0007024000 0.0006503300 0.0000000000
  -0.0006645900 0.0005851500 0.0000000000
  -0.0007024000 -0.0006503300 0.0000000000
  -0.0000792400 -0.0000102400 0.0000000000
  -0.0001013700 -0.0000008700 0.0000000000
  -0.0000792400 0.0000102400 0.0000000000
  -0.0001013700 0.0000008700 0.0000000000
0.0008983500 0.0011598300 0.0011598300
0.0009346300 -0.0011703000 -0.0011703000
0.0008983500 -0.0011598300 0.0011598300
0.0009346300 0.0011703000 -0.0011703000
0.0008983500 0.0011598300 -0.0011598300
0.0009346300 -0.0011703000 0.0011703000
0.0008983500 -0.0011598300 -0.0011598300
0.0009346300 0.0011703000 0.0011703000
  -0.0014781100 0.0000000000 -0.0001704500
0.0001770700 0.0000000000 0.0002260800
0.0001603500 0.0000000000 -0.0000920600
  -0.0000125400 0.0000000000 0.0000168500
  -0.0014781100 0.0000000000 0.0001704500
0.0001770700 0.0000000000 -0.0002260800
0.0001603500 0.0000000000 0.0000920600
  -0.0000125400 0.0000000000 -0.0000168500
0.0072400800 0.0000000000 0.0000000000
0.0082534300 0.0000000000 0.0000000000
0.0000991700 0.0000000000 0.0000000000
  -0.0000178400 0.0000000000 0.0000000000
0.0000991700 0.0000000000 0.0000000000
  -0.0000178400 0.0000000000 0.0000000000
0.0001185100 0.0000000000 0.0000000000
  -0.0002085400 0.0000000000 0.0000000000
  -0.0014781100 -0.0001704500 0.0000000000
0.0001770700 0.0002260800 0.0000000000
  -0.0014781100 0.0001704500 0.0000000000
0.0001770700 -0.0002260800 0.0000000000
0.0001603500 -0.0000920600 0.0000000000
  -0.0000125400 0.0000168500 0.0000000000
0.0001603500 0.0000920600 0.0000000000
  -0.0000125400 -0.0000168500 0.0000000000

97
  0.0100000000000000 0.0000000000000000 0.0000000000000000
0.0085400700 0.0116677500 0.0116677500
  -0.0004516200 -0.0000887400 -0.0000887400
0.0000123200 0.0002048600 -0.0000203800
0.0000466500 0.0000110600 -0.0000191400
0.0000123200 -0.0000203800 0.0002048600
0.0000466500 -0.0000191400 0.0000110600
0.0000114300 -0.0000652800 -0.0000652800
  -0.0001324200 0.0000123300 0.0000123300
0.0000123200 -0.0002048600 -0.0000203800
0.0000466500 -0.0000110600 -0.0000191400
0.0085400700 -0.0116677500 0.0116677500
  -0.0004516200 0.0000887400 -0.0000887400
0.0000114300 0.0000652800 -0.0000652800
  -0.0001324200 -0.0000123300 0.0000123300
0.0000123200 0.0000203800 0.0002048600
0.0000466500 0.0000191400 0.0000110600
  -0.0004178700 0.0000288000 0.0000288000
0.0084334400 -0.0114438600 -0.0114438600
0.0000448000 -0.0000528100 -0.0000917100
0.0000032600 -0.0002900100 -0.0000453500
0.0000448000 -0.0000917100 -0.0000528100
0.0000032600 -0.0000453500 -0.0002900100
  -0.0001521700 -0.0000628600 -0.0000628600
0.0000378300 0.0000106000 0.0000106000
0.0000448000 0.0000528100 -0.0000917100
0.0000032600 0.0002900100 -0.0000453500
  -0.0004178700 -0.0000288000 0.0000288000
0.0084334400 0.0114438600 -0.0114438600
  -0.0001521700 0.0000628600 -0.0000628600
0.0000378300 -0.0000106000 0.0000106000
0.0000448000 0.0000917100 -0.0000528100
0.0000032600 0.0000453500 -0.0002900100
0.0000123200 -0.0000203800 -0.0002048600
0.0000466500 -0.0000191400 -0.0000110600
0.0000114300 -0.0000652800 0.0000652800
  -0.0001324200 0.0000123300 -0.0000123300
0.0085400700 0.0116677500 -0.0116677500
  -0.0004516200 -0.0000887400 0.0000887400
0.0000123200 0.0002048600 0.0000203800
0.0000466500 0.0000110600 0.0000191400
0.0000114300 0.0000652800 0.0000652800
  -0.0001324200 -0.0000123300 -0.0000123300
0.0000123200 0.0000203800 -0.0002048600
0.0000466500 0.0000191400 -0.0000110600
0.0000123200 -0.0002048600 0.0000203800
0.0000466500 -0.0000110600 0.0000191400
0.0085400700 -0.0116677500 -0.0116677500
  -0.0004516200 0.0000887400 0.0000887400
0.0000448000 -0.0000917100 0.0000528100
0.0000032600 -0.0000453500 0.0002900100
  -0.0001521700 -0.0000628600 0.0000628600
0.0000378300 0.0000106000 -0.0000106000
  -0.0004178700 0.0000288000 -0.0000288000
0.0084334400 -0.0114438600 0.0114438600
0.0000448000 -0.0000528100 0.0000917100
0.0000032600 -0.0002900100 0.0000453500
  -0.0001521700 0.0000628600 0.0000628600
0.0000378300 -0.0000106000 -0.0000106000
0.0000448000 0.0000917100 0.0000528100
0.0000032600 0.0000453500 0.0002900100
0.0000448000 0.0000528100 0.0000917100
0.0000032600 0.0002900100 0.0000453500
  -0.0004178700 -0.0000288000 -0.0000288000
0.0084334400 0.0114438600 0.0114438600
0.0009177800 0.0011613200 0.0011613200
0.0009181000 -0.0011573300 -0.0011573300
0.0009177800 -0.0011613200 0.0011613200
0.0009181000 0.0011573300 -0.0011573300
0.0009177800 0.0011613200 -0.0011613200
0.0009181000 -0.0011573300 0.0011573300
0.0009177800 -0.0011613200 -0.0011613200
0.0009181000 0.0011573300 0.0011573300
  -0.0014611400 -0.0000091900 0.0000000000
0.0001590700 -0.0000066800 0.0000000000
  -0.0014611400 0.0000091900 0.0000000000
0.0001590700 0.0000066800 0.0000000000
0.0001635000 0.0000019700 0.0000000000
  -0.0000168300 -0.0000051000 0.0000000000
0.0001635000 -0.0000019700 0.0000000000
  -0.0000168300 0.0000051000 0.0000000000
0.0079528500 0.0000000000 0.0000000000
0.0075302000 0.0000000000 0.0000000000
0.0000435200 0.0000000000 0.0000000000
0.0000491000 0.0000000000 0.0000000000
0.0000435200 0.0000000000 0.0000000000
0.0000491000 0.0000000000 0.0000000000
  -0.0000584600 0.0000000000 0.0000000000
  -0.0000444700 0.0000000000 0.0000000000
  -0.0014611400 0.0000000000 -0.0000091900
0.0001590700 0.0000000000 -0.0000066800
0.0001635000 0.0000000000 0.0000019700
  -0.0000168300 0.0000000000 -0.0000051000
  -0.0014611400 0.0000000000 0.0000091900
0.0001590700 0.0000000000 0.0000066800
0.0001635000 0.0000000000 -0.0000019700
  -0.0000168300 0.0000000000 0.0000051000
  -0.0859218600 0.0000000000 0.0000000000
  -0.0006087400 0.0000000000 0.0000000000
  -0.0001297300 0.0000000000 0.0000000000
0.0000096100 0.0000000000 0.0000000000
  -0.0001297300 0.0000000000 0.0000000000
0.0000096100 0.0000000000 0.0000000000
0.0000313700 0.0000000000 0.0000000000
  -0.0001576800 0.0000000000 0.0000000000
0.0004730900 0.0003420100 0.0000000000
0.0004220700 -0.0002920500 0.0000000000
0.0004730900 -0.0003420100 0.0000000000
0.0004220700 0.0002920500 0.0000000000
0.0000017200 0.0000160900 0.0000000000
0.0000340000 -0.0000763200 0.0000000000
0.0000017200 -0.0000160900 0.0000000000
0.0000340000 0.0000763200 0.0000000000
0.0000803200 0.0000075300 0.0000075300
0.0000585000 -0.0000300500 -0.0000300500
0.0000803200 -0.0000075300 0.0000075300
0.0000585000 0.0000300500 -0.0000300500
0.0000803200 0.0000075300 -0.0000075300
0.0000585000 -0.0000300500 0.0000300500
0.0000803200 -0.0000075300 -0.0000075300
0.0000585000 0.0000300500 0.0000300500
0.0004730900 0.0000000000 0.0003420100
0.0004220700 0.0000000000 -0.0002920500
0.0000017200 0.0000000000 0.0000160900
0.0000340000 0.0000000000 -0.0000763200
0.0004730900 0.0000000000 -0.0003420100
0.0004220700 0.0000000000 0.0002920500
0.0000017200 0.0000000000 -0.0000160900
0.0000340000 0.0000000000 0.0000763200

`)~@[LTGQD%(]5N%~GAT~NU.jpg

回复此楼

» 猜你喜欢

广西大学-广州大学招聘博士后欢迎广大优秀人才！！！已经有8人回复
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急已经有3人回复
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急已经有3人回复
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急已经有4人回复
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急已经有3人回复
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急已经有4人回复
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急已经有7人回复
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急已经有7人回复
科研人应该花精力去思考如何解决问题，而不是去凝练问题已经有19人回复
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急已经有8人回复

» 本主题相关价值贴推荐，对您同样有帮助:

小弟是初学，刚开始接触计算，声子色散曲线图中都可以看出什么信息啊已经有4人回复
VASP+phonopy算声子谱结果混乱已经有6人回复
怎么用VASP计算声子谱已经有4人回复
用VASP计算声子谱时出现错误已经有3人回复
VASP+phonopy INCAR 参数设定问题？已经有12人回复
请问有没有人用Vasp算过声子，我们组里还没有人会跑，各位大神，拜托，拜托已经有14人回复
声学支求和规则已经有10人回复
用VASP做出了一种材料的声子谱，想计算出它的热导率这个要如何从中提取信息呢？已经有12人回复
VASP+phonopy声子谱的问题已经有18人回复
自旋体系的声子计算应该用什么软件呢？已经有5人回复
用phonopy计算声子谱的问题已经有16人回复
非gamma点处的虚频意味着什么？已经有14人回复
重金请教采用准谐近似求热膨胀系数的方法已经有16人回复
计算Sb2Te3的声子色散曲线，请教用什么软件合适,VASP+phonopy怎么样已经有7人回复
【求助】使用vasp进行带心冻结声子计算的几个问题~~~ 已经有9人回复
【求助】用vasp怎么计算声子谱和电声相互作用矩阵元已经有6人回复
【求助】Phonopy 计算声子频率的问题已经有9人回复

1楼 2014-03-27 21:42:40

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

dx0620

木虫 (正式写手)

应助: 14 (小学生)
金币: 4053.6
散金: 5
红花: 6
帖子: 393
在线: 910小时
虫号: 1303311
注册: 2011-05-22
性别: GG
专业: 凝聚态物性 II ：电子结构

【答案】应助回帖

★ ★ ★ ★ ★
tinkie0411: 金币+5, ★★★很有帮助, 感谢交流！ 2014-04-01 16:32:44

我怎么感觉出现这样的虚频不是计算方法的问题啊，你用的什么赝势？如果出现这种问题，建议先不要用考虑半芯态赝势。你如果惯用胞的超胞只有128个原子的话，就用惯用胞吧，对原胞的设置如果不熟悉的话很容易出错。据我所知，vasp的DFPT不是只能算Gamma点的吗？！

赞一下

回复此楼

10楼2014-04-01 09:19:29

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 26 个回答

fzx2008

荣誉版主 (著名写手)

1ST强帖: 9
应助: 272 (大学生)
贵宾: 1.045
金币: 21814.1
散金: 710
红花: 33
沙发: 1
帖子: 1808
在线: 1601小时
虫号: 621341
注册: 2008-10-09
性别: GG
专业: 凝聚态物性 II ：电子结构
管辖: 第一性原理

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
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

赞一下

回复此楼

2楼2014-03-28 09:39:12

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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

引用回帖:

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！

赞一下

回复此楼

3楼2014-03-28 16:27:34

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

chuanghua304

禁虫 (职业作家)

★ ★ ★ ★ ★
感谢参与，应助指数 +1
tinkie0411: 金币+5, ★★★很有帮助, 很有帮助, 感谢交流！ 2014-03-31 18:24:24

本帖内容被屏蔽

4楼2014-03-29 19:14:43

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 26 个回答

最具人气热帖推荐 [查看全部]		作者	回/看	最后发表

[博后之家] 广西大学-广州大学招聘博士后欢迎广大优秀人才！！！ +5	SCSIOyxguo 2026-09-03	8/400	2026-09-06 15:06 by 可爱小花朵
[考博] 售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急 +3	j5mmowWXNWxv 2026-09-05	3/150	2026-09-06 13:09 by eObJPa4gWmp6
[考博] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 +3	j5mmowWXNWxv 2026-09-05	4/200	2026-09-06 12:49 by eObJPa4gWmp6
[基金申请] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 +3	j5mmowWXNWxv 2026-09-05	3/150	2026-09-06 12:49 by eObJPa4gWmp6
[考博] 售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急 +3	j5mmowWXNWxv 2026-09-05	4/200	2026-09-06 12:29 by eObJPa4gWmp6
[找工作] 售一区SCI文章T0P，我:8O.551.O54,科目全,可十急 +3	jPDp0sc2B7zQ 2026-09-05	7/350	2026-09-06 11:40 by eObJPa4gWmp6
[硕博家园] 售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急 +3	jPDp0sc2B7zQ 2026-09-05	7/350	2026-09-06 11:20 by eObJPa4gWmp6
[基金申请] 科研人应该花精力去思考如何解决问题，而不是去凝练问题 +10	瞬息宇宙 2026-09-01	19/950	2026-09-06 11:15 by jiangxuan2004
[博后之家] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 +3	jPDp0sc2B7zQ 2026-09-05	8/400	2026-09-06 11:09 by eObJPa4gWmp6
[考研] 售SCI文章，我:8O.5.5.1O.54,科目全,可十急 +3	jPDp0sc2B7zQ 2026-09-04	7/350	2026-09-06 11:00 by eObJPa4gWmp6
[论文投稿] 售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急 +3	jPDp0sc2B7zQ 2026-09-04	8/400	2026-09-06 11:00 by eObJPa4gWmp6
[考研] 售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急 +3	jPDp0sc2B7zQ 2026-09-05	4/200	2026-09-06 07:20 by E1iiBLMU2XnD
[论文投稿] 售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急 +6	7ZYIEW2YWn72 2026-09-04	9/450	2026-09-06 06:00 by E1iiBLMU2XnD
[硕博家园] 售SCI文章，我:8O.5.5.1O.54,科目全,可十急 +3	jPDp0sc2B7zQ 2026-09-05	5/250	2026-09-06 02:39 by E1iiBLMU2XnD
[论文投稿] 售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急 +3	jPDp0sc2B7zQ 2026-09-05	5/250	2026-09-06 02:19 by E1iiBLMU2XnD
[基金申请] 面上没中，邀请各位路过的虫友分析一下分数 +12	jackleilei 2026-09-03	13/650	2026-09-05 18:10 by fireguard
[文学芳草园] 两块石头 +6	阿美_Lml888 2026-09-03	8/400	2026-09-05 13:52 by 阿美_Lml888
[硕博家园] Ei源刊怎么投 +4	Fengshun9711 2026-09-04	4/200	2026-09-04 19:30 by 研途知予
[硕博家园] 哈尔滨工业大学韩晓军教授课题组招收2027年硕士推免生及博士研究生 +3	灯灯灯灯DDDD 2026-09-03	3/150	2026-09-03 21:22 by 科研皮皮猪
[基金申请] 要骂人了，新模版改版就是要淡化问题凝练这种虚的东西，结果有个评委还在说凝练得不够 +9	瞬息宇宙 2026-08-31	17/850	2026-09-02 14:04 by anjeeshine