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[求助]
ELK计算出错求助 求大神出现哈
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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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2楼2015-08-31 13:17:45
3楼2015-08-31 13:35:02