Dear WIEN2k developers and users,
This problem is simply solved by extending the L,M list.
I am sorry for bothering you.
with Best Regards,
Nishimura
> 2019/07/12 16:27、西村 真一 のメール:
>
> Dear WIEN2k developers and users,
>
> I am using WIEN2k 19.1.
> When I calculat
Dear Dr. Tran and WIEN2k community,
I have a question related to this topic.
DOS plot with the -hf switch is truncated at a lower energy than Emax value
in the case.int file.
The Emax in -hf mode is determined by the nband variable in case.inhf file?
Could you please tell me the detailed
wrote:
Error in case.ineece
Am 05.09.2013 06:29, schrieb 西村 真一:
Dear Wien2k users,
I met problem in -eece calcualtion.
The operation I did was as follow;
1. init
2. runsp
3. save -d xxx
4. edit case.ineece (copied from SRC_templates)
5. runsp -eece
After the 2nd lapw2, x lapw0
/2013 08:49 AM, 西村 真一 wrote:
Hi Peter,
My case.ineece file for TiC example is as follow.
-9.0 1 emin natom
1 1 2 iatom nlorb lorb
HYBR HYBR / EECE mode
0.25 amount of exact exchange
Are there any problems with this file?
On 2013/09/05, at 15:05, Peter
the error at line#704 of lapw0.F.
I should be careful for applying the optimization options.
Thanks again,
Nishimura
On 2013/09/05, at 16:10, 西村 真一 nishim...@chemsys.t.u-tokyo.ac.jp wrote:
I doubt, that TiC is a meaningful case for -eece !!!
Yes.
I just wanted to confirm the origin of problem
Dear Wien2k users,
I met problem in -eece calcualtion.
The operation I did was as follow;
1. init
2. runsp
3. save -d xxx
4. edit case.ineece (copied from SRC_templates)
5. runsp -eece
After the 2nd lapw2, x lapw0 -eece failed.
The output is:
forrtl: severe (174): SIGSEGV, segmentation fault
Dear WIEN2k users,
I am trying to perform the hybrid functionals calculation with
-hf of option like:
$ runsp -hf -p.
The version of WIEN2k is 13.1.
With the -hf execution lapw1 and lapw2 with the FBZ-klist do not run in
parallel mode,
while the normal runsp runs in parallel mode
, then in order to
generate these files, during the 1st iteration lapw1 and lapw2 will
be executed one additional time compared to the next iterations.
F. Tran
On Sun, 1 Sep 2013, 西村 真一 wrote:
Dear WIEN2k users,
I am trying to perform the hybrid functionals calculation with
-hf of option like
Thank you for your kind reply.
I have just started to examine effectiveness of the HF calculation in my system.
I don't really know. Anyway, the execution of the hf module will take
between 1 and 3 orders of magnitude more time than lapw1 and lapw2.
I know that expensive calculations are not
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