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注册: 2010-09-05
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专业: 凝聚态物性 II ：电子结构

[求助] ELK计算出错求助求大神出现哈

最近想学下ELK软件，于是找人给安装了。

然后我测试例子提示这样的出错？求大神给予指导。

elk.in :

tasks
0
500

test
.true.

xctype
21

maxscl
10

tforce
.true.

mixtype
  2

avec
  5.13 5.13 0.00
  5.13 0.00 5.13
  0.00 5.13 5.13

sppath
  '../../species/'

atoms
1                               : nspecies
'Si.in'                            : spfname
2                               : natoms
0.0 0.0 0.0    0.0 0.0 0.0    : atposl, bfcmt
0.27 0.27 0.27 0.0 0.0 0.0

ngridk
  2  2  2

vkloff
  0.5  0.5  0.5

这里sppath
  '../../species/' 要填写全部的路径吗？

错误提示如下

Elk code version 2.3.22 started

Using MPI, number of processes :       4

Info(main): current task :    0
Info(checkmt): reduced muffin-tin radius of species 1 (Si) from 2.2000 to 2.1436
Info(findsymcrys): atomic basis shift (lattice) :
  0.3650000000    0.3650000000    0.3650000000
See GEOMETRY.OUT for new atomic positions

Warning(gndstate): failed to reach self-consistency after 10 loops

Warning(gndstate): failed to reach self-consistency after 10 loops

Warning(gndstate): failed to reach self-consistency after 10 loops

Warning(gndstate): failed to reach self-consistency after 10 loops

Info(main): current task : 500
Info(main): MPI process    2 idle for task 500
Info(main): MPI process    3 idle for task 500
Info(main): MPI process    1 idle for task 500

Warning(testcheck): no tests found

Elk code stopped

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