st atom, number of L's, L1
3 1 2 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)index
Thanks and regards
Saurabh Singh IIT Mandi
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Dear Wien2k users,
I am using wien2k 14.2 version. I performed the LDA+U calculation
(runsp_lapw -orb -cc 0.0001) for the ZnV2O4 compound (using tetragonal
Antiferromagnetic structure file) with k point 40X40X40. I obtained the
required energy and charge convergence criteria. In the case.scf file
Dear Wien2k users,
I have installed the Boltztrap code in my Laptop having processor Intel®
Core™ i3-5010U CPU @ 2.10GHz × 4, OS 64-bit. I have installed the ubuntu
14.04 LTS OS in my laptop, after running the program from the directory
/home/saurabh/program/boltztrap/src I added the following lin
interesting compound calculations. You can also suggest some
articles or books which gives the details of relaxation time dependent
thermoelectric behaviour in high temperature range. i will be highly
thankful for you reply. Looking for a positive response very soon.
Thanks a lot.
-Regards
Saurabh
Dear All Wien2k users,
We want to calculate the band structure of LaCoO3 compound. The space group
of this compound is R-3c (No. 167). In the Wien2k user manual, it is
suggested for R lattice to use rhombohedral coordinates. Therefore we made
the case.structure file using lattice parameters a=b= 1
use the conventional
basis coordinate from the Bilbao server.
Please give your suggestion for choosing the proper basis coordinate of
k-point for rhmbohedral lattice from Bilbao server.
On Sun, May 15, 2016 at 10:48 PM, saurabh singh
wrote:
> Dear All Wien2k users,
>
> We want to calc
our suggestion
to do the correct band structure calculation
<http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Gavin+Abo%22>
On Mon, May 16, 2016 at 12:20 PM, saurabh singh
wrote:
> Thank you so much Peter BLAHA Sir for your valuable suggestion .
> I hav
Dear All users,
Hope many people have faced similar problem in fixed spin moment DOS
calculations
I found problem in calculating DOS in fixed spin moment calculation. The
similar question asked long before
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html
but there is no a
ards
Saurabh Singh
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to any other problem.
If you need any further details please let me know.
Thanks & Regards
Saurabh Singh IIT mandi
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thanks Peter for your kind help. I use the atomic positions as you suggested
like 1/3 2/3 0.25. it works properly and generated second atom as expected.
Thanks and regards
Saurabh Singh
IIT Mandi
On Monday, January 27, 2014 2:49 PM, Peter Blaha
wrote:
No.
P6/mmc is NOT a
.
so please tell the exact way to do this.
Thanks and regards
Saurabh Singh
IIT Mandi___
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aftr the calculation you run the x lapw2 -qtl -up. hope this will work
Thanks and regards
Saurabh Singh
IIT Mandi
On Friday, March 14, 2014 6:27 PM, Saleem Ayaz wrote:
Dear users
I have done spin polarize calculation with spin orbit coupling for YbB6. The
calculations are
/ de (emax=Ef+de) / nband
Where I should make change and with what value of energy parameter. If you can
explain with reason then it will be more helpful for other element or compounds.
Thanks and regards
Saurabh Singh
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