Dear Gavin, Thank you for the helpful link! I think that's the bug!
Indeed I have fixed a bug of wienncm by modifying the lines related to block size in zhcgst.f (SRC_lapw1), but here is one more... It seems to me WIENncm is really out-of-dated, and there are quite a few bugs to be fixed. I am using it because I thought it allows one to couple external magnetic field to orbital magnetic moments by adding orbital potentials, so I want to make sure here: Is it true that WIENncm allows the coupling between external magnetic field and the *orbital* magnetic moment? And one more question, for body-centered tetragonal system, is it possible to plot Fermi-surface? Since WIENncm is too old, I can not assume that it has the features of the latest WIEN2k. If it doesn't do these things, then I will switch to some other codes. Thanks again for the help. Jianpeng On Thu, Sep 7, 2017 at 11:00 PM, Jianpeng Liu <[email protected]> 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 <[email protected]> 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/[email protected] >> /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/[email protected] >> /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 >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> [email protected]/index.html >> >> >
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