24小时热门版块排行榜

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

lijuanshu

铜虫 (正式写手)

应助: 1 (幼儿园)
金币: 330.2
帖子: 360
在线: 150.7小时
虫号: 1415189

[交流] 静态计算时出现警告

静态计算时的INCAR如下：
SYSTEM =
ENCUT =
ISTART = 0
ICHARG = 2
ISMEAR = -5
ISPIN = 2
NELM = 2000
EDIFF = 1E-4
IALGO = 48
LREAL = Auto
GGA = 91
VOSKOWN = 1
但是在计算中出现警告如下：
RMM:  22 -0.310967594429E+03 0.21293E+00 -0.24248E+00 10244 0.439E+00 0.422E+01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT = 476.996768664236
RMM:  23 -0.310376643978E+03 0.59095E+00 -0.83636E-01 10268 0.266E+00 0.375E+01

RMM:  43 -0.309736141363E+03 0.53076E-02 -0.50929E-02 10165 0.574E-01 0.356E+00
RMM:  44 -0.309811626871E+03 -0.75486E-01 -0.48571E-02 10210 0.597E-01 0.369E+00
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT = 477.041023713897
RMM:  45 -0.309698348515E+03 0.11328E+00 -0.13902E-02 10260 0.310E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 476.99930 new  477.04032
0.319E+00
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT = 476.985853390457
RMM:  46 -0.310016610388E+03 -0.31826E+00 -0.42439E-02 10215 0.447E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 477.04032 new  476.98515
0.296E+00
RMM:  47 -0.309997772396E+03 0.18838E-01 -0.27267E-02 10259 0.413E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 476.98515 new  476.99930
0.198E+00
RMM:  48 -0.310064999937E+03 -0.67228E-01 -0.44514E-02 10200 0.397E-01 0.171E+00
这些警告对电荷密度的结果有影响吗？应该如何消除？

回复此楼

» 收录本帖的淘帖专辑推荐

vasp讨论帖子

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:

为什么采用CASTEP计算CaTiO3的光学性质其中的静态介电常数与实验值相差很大已经有14人回复
vasp计算石墨烯能带时，dirac点是打开的，带隙不为零，与静态的DOSCAR也对不上已经有10人回复
计算过程中出现警告已经有5人回复
【求助成功】DOS计算ICHARG=11出现警告，请高手帮忙已经有9人回复
【求助】静态阻垢法测阻垢剂的阻垢率中的储备液配制的计算方法？已经有6人回复
【求助】vasp静态计算出现的WARNING 已经有18人回复
【求助】vasp静态计算能量值错误已经有21人回复
【求助】ANSYS静态电流下的电阻计算已经有10人回复
【求助】Aspen计算热力学平衡中的警告，请高手解答。已经有13人回复

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2013-03-05 16:19:38

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

hypnos

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 11.8
帖子: 7
在线: 2小时
虫号: 1513520

★
lijuanshu(金币+1): 谢谢参与

the reason for this error message (DENTET) is that the Fermi level
cannot be determined accurately enough by the tetrahedron method (i.e, the integrated DOS stays different from the number of valence electrons)
please try (one of) the following:
--choose a different BZ integration scheme (ISMEAR)
--if you want or have to keep the tetrahedron integration,
-- increase the number of k-points (mind that Gamma has to be included in the k-mesh)
-- increase NEDOS

以上是vasp论坛对此类问题的回复

大意是费米能级不能精确确定。解决办法有如下三条：
1. 改变ISMEAR（如使用ISMEAR=0）
2. 增加K点
3. 增加NEDOS（DOS的采点个数）