[Wien] Error in WIENNCM running in parallel mode

[Jianpeng Liu]

Dear Gavin,

Thank you for the helpful link! I think that's the bug!

Indeed I have fixed a bug of wienncm by modifying the lines related to
block size in zhcgst.f (SRC_lapw1), but here is one more...

It seems to me WIENncm is really out-of-dated, and there are quite a few
bugs to be fixed. I am using it because I thought it allows one to couple
external magnetic field to orbital magnetic moments by adding orbital
potentials, so I want to make sure here: Is it true that WIENncm allows the
coupling between external magnetic field and the *orbital* magnetic moment?
And one more question, for body-centered tetragonal system, is it possible
to plot Fermi-surface? Since WIENncm is too old, I can not assume that it
has  the features of the latest WIEN2k. If it doesn't do these things, then
I will switch to some other codes.

Thanks again for the help.

Jianpeng


On Thu, Sep 7, 2017 at 11:00 PM, Jianpeng Liu <ljp198795 at gmail.com> wrote:

> Dear Gavin,
>
> Thank you for your prompt replay. I have checked that energy_1 has been
> properly generated. The lapw2.error says:
>  'FERMI' - number of k-points inconsistent when reading kgen
>  'FERMI' - check IN1 and KGEN files!
>
> I have generated the k mesh using initncm, and set the total number of k
> points in BZ as 216 (the system is body-centered tetragonal, and there is
> no symmetry of the magnetic state, so there is also 216 k points in the
> irreducible BZ). I set up the .machines file to divide the 216 points to 12
> processors, 18 k points for each processor. Then there is the problem:
> there are 18 k points in case.klist_1 ... case.klist_11, but in
> case.klist_12, there are only 16 k points, i.e., 2 kpoints are just
> missing. This is probably why the system complains with the k point error?
>
> Later I tried to change the method of determining the Fermi level from the
> linear-tetrahedra method to Gaussian smearing, with eval=0.0005Ry, then
> everything works. Still, two k points are missing in case.klist_12, but now
> the calculation runs well with 12 processors. Can I ask why the linear
> tetrahedra method fails, and why the two k points are missing?
>
> Best,
> Jianpeng
>
>
>
> On Thu, Sep 7, 2017 at 9:17 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> You might try checking the lapw2.error file. Does it show a problem with
>> the case.energy_1 file like in the post at:
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg07963.html
>>
>> If you have that same error, it might be that lapw1 failed in generating
>> the case.energy_1.  There are other files you may need to look for error
>> messages in as mentioned before in the mailing list archive [
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg15549.html ].
>>
>>
>> On 9/7/2017 5:32 PM, Jianpeng Liu wrote:
>>
>> Dear Wien2k/Wienncm users and developers,
>>
>> I am learning to use wienncm to run some noncollinear-magnetism
>> calculations. I have compiled the code without any error report, and the
>> code runs well in serial mode. But if I run the same calculation in
>> parallel mode,  the calculation is always aborted at the lapw2 step, and  I
>> got the following error:
>>
>> FERMI - Error
>> cp: cannot stat `.in.tmp': No such file or directory
>> rm: cannot remove `.in.tmp': No such file or directory
>> rm: cannot remove `.in.tmp1': No such file or directory
>>
>> The following is the .machine file:
>>
>> granularity:1
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>>
>> I would appreciate your help.
>>
>> Best,
>> Jianpeng
>>
>>
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>>
>>
>
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