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<div class="moz-cite-prefix">What is in case.grr? If it contains
****, case.output0_grr will probably show a problem with the
calculated AVERAGE GRAD RHO/RHO.<br>
<br>
On 11/8/2012 6:27 AM, tripurari sinha wrote:<br>
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<td style="font: inherit;" valign="top">Dear Prof. Blaha,<br>
<br>
Thanks for your reply of my previous mail.<br>
<br>
Using runsp command MBJ calculation is done successfully
for spin-polarized case.<br>
<br>
Now I have tried for MBJ calculation for a perovskite
system with Fm3m (cubic) structure with spin-polarized as
well as spin-orbit coupling.<br>
<br>
I have done the following steps:<br>
1) simple spin-polarized GGA calculation<br>
2) next the MBJ calculation successfully<br>
3) after that include the spin-orbit coupling and on-site
Coulomb potential (orbital potential) <br>
4) then run another scf cycle without changing any files
of MBJ calculation (except indm, indmc, inorb files)<br>
<br>
At that moment it shows error in lapw0.<br>
<br>
The error is "can not find case.grr file which is required
for MBJ calculations".<br>
<br>
Without MBJ calculation same system has run successfully
with spin-orbit coupling and orb potential.<br>
<br>
Please help me to resolve this problem.<br>
<br>
<br>
With kind regards<br>
T. P. Sinha<br>
<br>
From: Prof. T. P. Sinha<br>
Department of Physics<br>
Bose Institute<br>
93/1, Acharya Prafulla Chandra Road<br>
Kolkata - 700009, India<br>
Cell No. 09830159422<br>
<br>
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