Dear Prof. Marks and Peter,
Sorry for the delay in reply.
I followed your suggestions and did a simple scf.
Now I see forces are less than 5mRyd/au or negative on most of the atoms
except on three "H" atom in CH3NH3PbI3 structure where I am getting ~12
mRyd/au.
I am mentioning :. FOR013 for at
Dear Prof Blaha,
Thank you very much for the reply. At first I have initialized using
init_lapw -sp
then did runsp_c_lapw -p
after scf convergence did
initso_lapw
and then choose symmetso yes for spin polarized calculations which changed
the structure and so I accepted the new structure, then I co
Thanks Gavin and Prof. Peter,
Mistakenly I deleted the Makefile.org.
A fresh recompilation with patches solved the problem.
Regards
Bhamu
On Tue, Apr 17, 2018 at 5:18 PM, Gavin Abo wrote:
> You may want to extract the original WIEN2k 17.1 l2main.F file from
> SRC_lapw2 of WIEN2k_17.1.tar.
I guess the problem is in the"nonmagnetic" calculations.
When using GGA+U you MUST use a spin-polarized setup, i.e. use
init_lapw -sp
However, you can start with non-spinpolarized atoms (instgen -nm before
init_lapw) and also restrict the scf cycle to have zero magnetizations
using:
Dear All,
At first I have performed nonmagnetic GGA+U+SOC calculations for a Sm based
system using Wien2k. The energy cut off was set at -6 Ry and the Sm 4f
states were included in the calculations. But when I look at the
case.dmatup/dn files I can see that there are no Sm 4f electrons either in
You may want to extract the original WIEN2k 17.1 l2main.F file from
SRC_lapw2 of WIEN2k_17.1.tar. Apply l2main.patch to it. If you do that,
the addtinv.f and timeinv1.f files have to be added to SRC_lapw2 and
lapw2Makefile.orig.patch must be applied as well.
If you go to:
https://github.com/
Dear Prof. Peter,
I tried to compile the recent version of Wien2k with parallel versions of
ifort and icc of mkl version 2015, fftw-3.3.4. on SGE server.
I faced some different compilation error then I used the subroutines and
l2main.F module provided by you at here;
https://www.mail-archive.c
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