24小时热门版块排行榜    

查看: 1177  |  回复: 3
【悬赏金币】回答本帖问题,作者zwj464330808将赠送您 7 个金币

zwj464330808

木虫 (小有名气)

[求助] 在优化晶格常数时,vasp运行错误。已有1人参与

日志文件提示如下:
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...      60


VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix       3


VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...      60


VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix       3


VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...      60


VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix       3


VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...      60


VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix       3
mpdallexit: cannot connect to local mpd (/tmp/mpd2.console_nium); possible causes:
  1. no mpd is running on this host
  2. an mpd is running but was started without a "console" (-n option)
四个输入文件
incar:
SYSTEM = TiO2
   ISTART=0
   ICHARG=2
   ISMEAR=-5
   GGA=PE
   ENCUT=500
   EDIFF=1E-06
   EDIFFG=-1E-03
   NSW=200
   IBRION=2   
   POTIM=0.2
   PREC=Accurate
   ISIF=3
kpoints:
Automatic Generation
0
Monkhorst-Pack
6  6   5
0  0   0
poscar:
TiO2
1.000
-1.887999999999999      1.888000000000001       4.743000000000000
1.888000000000001      -1.888000000000000       4.743000000000000
1.888000000000000       1.888000000000000      -4.743000000000000
4 2
Direct
0.2079999999999999   0.2079999999999999  -0.0000000000000000
0.9579999999999997   0.4579999999999998   0.4999999999999999
0.5420000000000002   1.0420000000000000   0.5000000000000000
0.7920000000000000   0.7920000000000000   0.9999999999999999
0.0000000000000000   0.0000000000000000   0.0000000000000000
0.7499999999999999   0.2500000000000000   0.4999999999999999
回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐,对您同样有帮助:

已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

jondan

木虫 (著名写手)

【答案】应助回帖

★ ★ ★
感谢参与,应助指数 +1
zwj464330808: 金币+3 2014-03-26 19:25:51
Kpoint设置不对。修改下看看可以不。它必须跟晶格常数的倒数成比例关系。

[ 发自小木虫客户端 ]
hello
2楼2014-03-25 18:11:46
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

zwj464330808

木虫 (小有名气)

引用回帖:
2楼: Originally posted by jondan at 2014-03-25 18:11:46
Kpoint设置不对。修改下看看可以不。它必须跟晶格常数的倒数成比例关系。

我改成了5-5-2,应该是按比例了。出来的错误还是一样的。
3楼2014-03-25 20:33:29
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

shttp125

木虫 (小有名气)

dfasdf

引用回帖:
2楼: Originally posted by jondan at 2014-03-25 18:11:46
Kpoint设置不对。修改下看看可以不。它必须跟晶格常数的倒数成比例关系。

大神,有相关的文献或者资料推荐吗?我的也常出现这个帖子的错误,不知道怎么办
dfad
4楼2016-09-16 16:11:12
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 zwj464330808 的主题更新
不应助 确定回帖应助 (注意:应助才可能被奖励,但不允许灌水,必须填写15个字符以上)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[有机交流] 酚羟基甲基化 10+4 A好运来啦啦啦 2024-06-25 6/300 2024-06-26 10:08 by 88817753
[有机交流] 大佬们,打的核磁氢谱与chemdraw预测的有偏差 +4 来了个 2024-06-26 4/200 2024-06-26 10:00 by 88817753
[硕博家园] 怎么带研究生? +22 豆豆小小2 2024-06-20 24/1200 2024-06-26 09:10 by Xiaolin81
[硕博家园] 考博英语 +5 198新用户 2024-06-25 10/500 2024-06-26 08:09 by 地狱伞兵
[考博] 关于读博感觉自己很抓马 +15 小九月 2024-06-19 21/1050 2024-06-25 23:57 by version211
[基金申请] 这样的说辞是上会了吗 +12 学员d3zYCz 2024-06-24 15/750 2024-06-25 22:05 by 3115321
[基金申请] 博后面上到底什么时候出结果??? +7 爱学lsy 2024-06-24 7/350 2024-06-25 19:24 by 暴走的蒜泥
[教师之家] 神奇的中医 +7 水冰月月野兔 2024-06-24 9/450 2024-06-25 17:19 by zeolitess
[基金申请] 2024安徽省哲社立项名单公示 +3 robin_work 2024-06-24 6/300 2024-06-25 14:37 by Pickfoot
[硕博家园] 数据不好 +5 Hetai 2024-06-23 7/350 2024-06-25 12:37 by 1591099
[基金申请] 今年什么时候会评啊 +7 lancet0903 2024-06-24 7/350 2024-06-24 18:48 by Pickfoot
[教师之家] 复旦夏同学提出高校成年人学生退学不应该让家长审核,大家认同吗? +10 苏东坡二世 2024-06-22 17/850 2024-06-24 16:52 by wanghuawei
[金属] 寻找钛合金热压缩代做 +4 liuyang358 2024-06-23 4/200 2024-06-24 13:50 by 搬砖狗不放弃
[基金申请] 国自然青年基金,1A4B能上会吗?青年和面上的上会标准是一样的吗? +19 今晚推荐22 2024-06-20 32/1600 2024-06-23 23:17 by andywei1028
[基金申请] F03青年基金函评结果 +5 暨阳一只柴 2024-06-19 6/300 2024-06-23 14:30 by adsqsj
[有机交流] 求助 45+7 脂质纳米粒 2024-06-20 9/450 2024-06-23 07:52 by buhui7829
[基金申请] 听大佬说今年信息口本子数量大幅增加? +8 wutzxt 2024-06-21 9/450 2024-06-21 19:58 by wutzxt
[有机交流] 怎么萃取出锡盐内包裹的化合物 +4 硕六过 2024-06-19 5/250 2024-06-21 09:50 by 光超嘟嘟
[论文投稿] 投稿求助 6+3 小短腿安琪拉 2024-06-19 4/200 2024-06-20 17:40 by 不一样烟火12345
[论文投稿] 投稿求助 +4 平凡的日子 2024-06-19 5/250 2024-06-20 16:24 by yueyueyue@
信息提示
请填处理意见