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Dear Prof. Blaha,<br><br>
Thank for your kind reply. <br><br>
To what I understand if I have (LSDA+U)<br><br>
case.inorb<br><br>
1 <font color="#000080"><b>3</b></font> 0 (for 3 atoms)<br>
PRATT 1.0<br>
<font color="#000080"><b>2 1 2<br>
3 1 2<br>
4 1 2<br>
</b></font>1<br>
0.5 0.01<br>
0.6 0.02<br>
0.7 0.03<br>
0<br><br>
then I should have a corresponding <br><br>
case.indm<br>
-9.0 Ecut<br>
<font color="#000080"><b>3<br>
2 1 2<br>
3 1 2<br>
4 1 2<br>
</b></font>0 0<br><br>
Is that right?<br><br>
Regards,<br>
Khuong<br><br>
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