24小时热门版块排行榜

>论坛更新日志 (1273)
>虫友互识 (34)
>论文投稿 (24)
>导师招生 (23)
>考研 (21)
>基金申请 (17)
>教师之家 (17)
>硕博家园 (17)
>找工作 (17)
>考博 (16)
>公派出国 (16)
>休闲灌水 (15)
>博后之家 (14)
>论文道贺祈福 (11)
>有机交流 (11)
>文献求助 (9)

返回列表

【悬赏金币】回答本帖问题，作者tj2248882将赠送您 5 个金币

tj2248882

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 114.5
帖子: 26
在线: 37.4小时
虫号: 1465604
注册: 2011-10-28
专业: 环境分析化学

[求助] Vasp计算老是报错，晶体和||互晶格的布拉维斯晶格类型不一致已有1人参与

inconsistent bravais lattice types found for crystalline and          |
|    reciprocal lattice:                                                    |
|                                                                            |
|       crystalline: simple monoclinic                                     |
|       reciprocal : base centered orthorhombic                            |
|                   (instead of simple monoclinic)                         |
|                                                                            |
|    in most cases this is due to inaccuracies in the specification of    |
|    the crytalline lattice vectors.                                        |
|                                                                            |
|    suggested solutions:                                                 |
|    ) refine the lattice parameters of your structure,                   |
|    ) and/or try changing symprec.
发现晶体和||互晶格的布拉维斯晶格类型不一致
| 倒易点阵：                                                    |
| |
| 晶格：简单单斜晶格
| 互易晶格：基心正交晶格
结构化后，用contcar代替poscar后计算单点能老说晶格不一致，计算其它结构优化没有报错，请大神们帮助。
system = graphene
istart=0
icharg=2
ispin =2
nwrite=1
#basic set
#amix=0.2
#bmix=0.0001
#amix_mag=0.8
#bmix_mag=0.0001
#lsorbit=0.1
#saxis=001

#accuracy controls
prec = accurate
encut = 500
#symprec=1e-04

#electronic loop controls
algo = fast
ediff = 1e-05
nelm = 100
nelmdl=-5
ismear = 0
sigma = 0.05
#structure control
isif = 2
ibrion =-1
potim=0.5
isym=0
nsw =0
ediffg = -0.01
gga=pe
ivdw=11
ncore=4
kpar=2
nsim=4

#output control
lcharg=.true.
lwave=.true.
lelf=.false.
lvtot=.false.
lvhar=.false.

1.00000000000000
   9.8577944162932152 0.0001763717286828 -0.0000411777146556
-4.9287444685298043 8.5371876172719006 0.0000415288302791
-0.0001250017758520 0.0000734222959051 30.0325346238852227

回复此楼