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> 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 > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > >
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