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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
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jondan

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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。

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2楼2014-03-25 18:11:46
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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
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shttp125

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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
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