[Wien] help on input file for running LDA+U or Orbital polarization

Xueyuan Wu xwu at uta.edu
Tue Jan 13 22:40:13 CET 2004


Dear Professor,

I'm wondering if you could provide some examples of case.indm, case.inorb. I
modified the two templates from the SRC_templates for my system, but it did
not work. The program asked for case.indmc. I'm wondering if case.indmc is
same as case.indm, as I don't see an example for it. 

Below is the error message from the dayfile.

lapw1  -up          (17:24:35) 10.93u 0.50s 0:13 84% 0+199k 837+797io 0pf+0w
>   lapw1  -dn          (17:24:49) 10.82u 0.50s 0:13 85% 0+198k 804+778io
0pf+0w
>   lapwso -up -orb     (17:25:04) 12.68u 1.20s 0:22 61% 0+43k 6018+5963io
0pf+0w
>   lapw2 -c -up -so    (17:25:28) 9.79u 0.56s 0:11 87% 0+64k 248+205io
0pf+0w
>   lapw2 -c -dn -so    (17:25:41) 9.79u 0.56s 0:12 80% 0+64k 235+230io
0pf+0w
>   lapwdm -up  -so -c  (17:25:55) 0.09u 0.06s 0:00 17% 0+7k 8+6io 0pf+0w

>   stop error
~
Error message from uplapwdm.error: 
Error in LAPW2DM

Thank you very much for your help. 

Xueyuan Wu




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