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[求助]
求助EMC计算有效质量的问题~ 已有1人参与
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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！！！ |
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4楼2017-06-12 18:19:04