PAW_PBE Sm 21Nov2014
16.0000000000000
parameters from PSCTR are:
VRHFIN =Sm : [core=Xe4]
LEXCH = PE
EATOM = 2218.7922 eV, 163.0766 Ry
用含有4f电子的POTCAR,只有一个原子
Sm
30.0900000000000
1.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0000000000000000
1
Direct
0.000 0.000 0.000
如此简单怎么就收敛不了呢 |
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