银虫 (正式写手)
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小木虫: 金币+0.5, 给个红包，谢谢回帖
求教： 比如在考虑自旋轨道耦合过程中，先结构优化+自洽计算得到CHGCAR+WAVECAR.之后加入soc ，INCAR:ISIF=3
ISYM=0 NSW=0 ISMEAR=-5 ISTART=1 ICHARG=11 LWAVE=TRUE LCHARG=TRUE NPAR=4 EDIFFG=-1e-2 ISPIN=2 LORBIT=11 LMAXMIX=4 LSORBIT=T LORBMOM=T SAXIS=1 0 0 NBANDS=192 NGXF=120 NGYF=54 NGZF=126.其他输入文件不变。输出错误为：LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
number of k-points has changed, file: 39 present: 125
trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
reading WAVECAR
reading wavefunctions of collinear run, up
ERROR: while reading WAVECAR, plane wave coefficients changed 15319
15285
提示波函数系数变化。与之类似，在计算光学性质或者计算partial charge需要读取上一步波函数时也出现这种‘波函数系数变化’导致任务终止的错误！诚心求教原因！！！！！ |
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