nazari at iasbs.ac.ir wrote: > > > > Dear Gabriele Sclauzero, > > Sorry for forgetting my name. > > You are wright but when I run spin polarized calculation along with > > occupation=fixed or tetrahedra for calculating bands.x after nscf > > calculation the program stops with this error: > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from bands : error # 1 > The bands code with constrained magnetization has not been tested > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Looking into the code, I realized that this happens in spin-polarized calculations also if your treating your system as an insulator (which is dealt fixing the number of up and down electrons, thus the total magnetization). Actually I don't know if the bands program can be applied safely, but in alternative you can always use occupations='smearing' and specify a very small degauss (and also remember to turn on magnetization using starting_magnetization keyword, if your system is actually magnetic). GS > > Would you please let me know what is the problem? > > Regards > Fariba Nazari > IASBS > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
