[Wien] Error in WIENNCM running in parallel mode

[Gavin Abo]

Sorry, I currently don't know the answer to your question.  Maybe 
someone else does.

I don't know what version of WIEN2k that the WIENncm was branched and 
then modified from or what the last WIEN2k version it was kept up to 
date with.

The WIENncm page [ http://susi.theochem.tuwien.ac.at/reg_user/ncm/ ] 
shows the publication to cite being in 2004.  So it could be using code 
as old or older then the latest WIEN2k version that existed in 2004. 
Though, the WIENNCM/DOC/ncmdoc.pdf file is dated 2006.  So it may 
contain WIEN2k code as new as 2006.

Therefore, the WIENncm code might suffer from the same WIEN2k bugs found 
since 2006:

http://susi.theochem.tuwien.ac.at/reg_user/updates/

Perhaps the problem is caused by a possible bug in the lapw1cpara script 
similar to what was reported for the lapw1para script in the 2009 post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01365.html

Maybe you could try the proposed fix to see if it resolves the problem 
or not, which I think was given in the post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01385.html

You could also give the lapw1cpara script from WIEN2k 17.1 a try, but it 
might be that it has new changes making it not compatible with WIENncm.

On 9/8/2017 12:00 AM, Jianpeng Liu 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 
> <mailto: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
>     <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
>     <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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