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 o
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 -eece" failed.
I wonder if this could be caused by the fftpack. The fftpack was fine in
11.1, but it was broken in 12.1 and required fixes to fft_modules.F and
vresp.F. The fft_modules.F looks fixed in 13.1. So far I haven't notice
any problems, but maybe a case has been found that still needs the patch
to vr
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 Blaha wrote:
> Error in case.ineece
The ineece file looks ok.
I doubt, that TiC is a meaningful case for -eece !!!
Checkout case.clmvalupeece (and dn) files. Do they look ok ?
(No . NaN, only zeros, ...)
On 09/05/2013 08:49 AM, 西村 真一 wrote:
> Hi Peter,
>
> My case.ineece file for TiC example is as follow.
> -9.0 1 em
> I doubt, that TiC is a meaningful case for -eece !!!
Yes.
I just wanted to confirm the origin of problem with a simple case.
> Checkout case.clmvalupeece (and dn) files. Do they look ok ?
> (No . NaN, only zeros, ...)
There are no * or NaN in case.slmval(up/dn)eece files.
All the value
Dear Professor Blaha, Dr. Abo and WIEN2k users,
Thank you very much for your kind replies.
New I have succeeded to eliminate the segmentation fault of "lapw0 -eece".
The "-xHost" of compiler option was causing the problem.
For my Xeon X5570 + ifort (13.1.3) environment,
"-xHost" and "-xSSE4.2" ca
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