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mingyan988

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[交流] 【转帖】KPOINTS已有7人参与

VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.      40
请教一下,我的KPOINTS是设置成6*6*1,运行VASP出现上述结果,怎么 修改KPOINTS文件???
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岁月轻狂
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mingyan988

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引用回帖:
Originally posted by cenwanglai at 2010-05-01 16:27:28:

改成5*5*1或者7*7*1.

为什么不全部贴出KPOINTS?
倒空间和K空间不属于同一个格子,为什么出现这个问题我也不理解.估计个K点的对称性有关.

[ Last edited by cenwanglai on 2010-5-1 at 16:30 ]

一样的结果。
Automatic
0
Monkhorst-Pack
6    6    1
0    0    0
岁月轻狂
3楼2010-05-01 19:05:44
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mingyan988

金虫 (小有名气)

引用回帖:
Originally posted by citrine at 2010-05-01 23:16:59:
用gamma模式试试看
Automatic
0
G
6    6    1
0    0    0

快崩溃了,the same results?
岁月轻狂
5楼2010-05-02 07:53:48
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mingyan988

金虫 (小有名气)

引用回帖:
Originally posted by dazao at 2010-05-02 09:54:43:
POSCAR贴出来看看

system cu-ni

1.0
     
21.770000000000000       0.000000000000000       0.000000000000000
       0.000000000000000       3.508000000000000      -3.508000000000000
      
0.000000000000000       3.508000000000000       3.508000000000000

20   4

Direc
   
0.0805695911805236  -0.0000000000000001  -0.0000000000000001
  
  0.2417087735415710  -0.0000000000000000   0.0000000000000000

  -0.0000000000000000   0.2500000000000000   0.2500000000000000
   
0.1611391823610470   0.2500000000000000   0.2500000000000000
  
  0.3222783647220950   0.2500000000000000   0.2500000000000000
   
0.0805695911805236   0.5000000000000000   0.0000000000000000
   
0.2417087735415710   0.5000000000000000   0.0000000000000001
  
-0.0000000000000000   0.7500000000000000   0.2500000000000000
  
  0.1611391823610470   0.7500000000000000   0.2500000000000000
  
  0.3222783647220950 0.7500000000000000   0.2500000000000000
   
0.0805695911805236  -0.0000000000000001   0.5000000000000000
   
0.2417087735415710   0.0000000000000000   0.5000000000000000
   
-0.0000000000000000   0.2500000000000000   0.7500000000000000
  
  0.1611391823610470   0.2500000000000000   0.7500000000000000
  
  0.3222783647220950   0.2500000000000000   0.7500000000000000
  
  0.0805695911805236   0.5000000000000000   0.5000000000000000
  
  0.2417087735415710   0.5000000000000000   0.5000000000000000
  
-0.0000000000000000   0.7500000000000001   0.7500000000000001

   0.1611391823610470   0.7500000000000001   0.7500000000000001
   
0.3222783647220950   0.7500000000000001   0.7500000000000001
   
0.4028479559026180  -0.0000000000000001   0.0000000000000001
  
  0.4028479559026180   0.5000000000000000   0.0000000000000001

   0.4028479559026180  -0.0000000000000001   0.5000000000000000

   0.4028479559026180   0.5000000000000000   0.5000000000000000
岁月轻狂
8楼2010-05-02 10:53:39
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mingyan988

金虫 (小有名气)

引用回帖:
Originally posted by cenwanglai at 2010-05-03 08:00:49:
哈哈哈哈.建模型的时候粗心了吧.

都是渐渐摸索出来的...没有一口吃成的胖子哈!感谢以上各位的回复及帮忙!
岁月轻狂
11楼2010-05-03 10:03:04
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