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求助EMC计算有效质量的问题~

作者 罗素悖论
来源: 小木虫 150 3 举报帖子
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使用EMC(Effective mass calculator)时候,我的操作是:
(1)使用VASP自洽
(2)在EIGENVAL中寻找价带顶(导带底)的坐标
(3)编写inp
(4)生成KPOINTS
(5)使用软件自带test中的INCAR,刚才自己生成的KPOINTS,自洽中的POSCAR,POTCAR,CHGCAR和脚本进行计算。
test中自带的INCAR里面已经设定了ICHARG=11,我没动,但是计算总是报错:
log文件中出现:
LDA part: xc-table for Pade appr. of Perdew
WARNING: stress and forces are not correct
POSCAR, INCAR, and KPOINTS ok, start setup
FFT: planning ...
WAVECAR not read
WARNING: dimensions on CHGCAR file are different
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
求助原因啊!!!!!!
为什么不能算啊!!!!!!
为什么 charge density could not be read from file CHGCAR for ICHARG>10啊啊啊!!!
为什么WAVECAR not read啊啊啊!!! 返回小木虫查看更多

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  • misspplin

    请问您“(2)在EIGENVAL中寻找价带顶(导带底)的坐标”坐标是怎样找到的呀?我的EIGENVAL文件
    118 -0.795561
    119 0.162867
    这两个应该就是您说的价带顶和导带顶了吧?坐标是在哪里找呢,

  • 827260864

    楼主您好 你的K点生成方法有问题,试试按照软件要求建立一个INPCAR, 然后emc.py INPCAR 就能生成复合这个要求的KPOINTS了

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