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
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
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:
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:
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:
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?
On Thu, Sep 7, 2017 at 9:17 PM, Gavin Abo <gs...@crimson.ua.edu
You might try checking the lapw2.error file. Does it show a
problem with the case.energy_1 file like in the post at:
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 [
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:
I would appreciate your help.
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