[Wien] Coult not reproduced results of CoSb3

[fatima DFT]

Dear Sir

I tried to reproduce the case.trace and case.condtens provide with
Boltztrap test case.
I took CoSb3.struct
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CoSb3_ex.struct>
file and run it with  EX_EV93 EC_NONE VX_EV93 VC_NONE (which is supposed
for EV approach), RKMax=5.5, numk 300 shifted, non-sp,  -ecut -6 Gmax=12,
and then after scf I took  24000 non-shifted mesh after as mentioned in the
calculation part of the original paper of Boltztrap: Madsen et al. Commun.
2006 under section: 3.1.2. Test case: CoSb3.

scf was run using:  run_lapw -p -i 300 -ec 0.00001 -cc 0.0001

I see in the case of CoSb3 the authors reported FER: 0.55475(Ry) for a
thermoelectric part but here I am getting 0.6497801651 with a gap 0.0554 Ry.
.
A complete scf run is here: CoSb3_15.tar.gz
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CoSb3_15.tar.gz>
,


I also tested scf with option 15 (EV-GGA as suggested by Prof Fecher Fecher
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04252.html> and
Dr.
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03990.html>
Tran
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03990.html>
 got FER:  0.4971964326,  GAP 0.0443(Ry). If I run init_lapw for option 15
then it runs for PBE-GGA while prof Fecher and Dr. Tran suggested option 15
for EV-GGA.

Could you please correct me where I did a mistake?

Warm regards

Fatima
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