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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