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 <gs...@crimson.ua.edu <mailto:gs...@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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