[Wien] Error in WIENNCM running in parallel mode

[Jianpeng Liu]

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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