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Thanks for your reply According to your suggestion, I have checked the file patterns.2.xml, and I did not find the error you mentioned patterns.1.xml show that <?xml version="1.0" encoding="UTF-8"?> <Root> <IRREPS_INFO> <QPOINT_NUMBER>1</QPOINT_NUMBER> <QPOINT_GROUP_RANK>12</QPOINT_GROUP_RANK> <MINU...

Thanks for your reply.

I have packaged my output files in a zip package attached below, I don't know if you can see it.

I'm using EPW v.5.3.1.

I would appreciate any help in understanding this issue.

Hi, I am having some problems running epw.x for PbTaSe2. Every time the calculation gets past the gamma q point I get the following error: Calculating kgmap Progress kgmap: ######################################## kmaps : 0.07s CPU 0.56s WALL ( 1 calls) Symmetries of Bravais lattice: 24 Symmetries o...

Dear H.Lee：

Are you saying that if I care about Mo dxy, Mo dxx, Mo s, B pz, Nbnd should be set to 8? So dis_win _min, dis_win_max, dis_froz_min, dis_froz_max, are the parameters set according to these eight orbits.

yq_zhao

Dear H.Lee:

Thank you for your reply. I have been unable to understand how to set nbndsub.Is it the number of valence electrons in the compound? So MgB2 is where Mg atom gives two valence electrons, and a B atom gives 1.5 valence electrons, because of the covalent bond between B. Right?



yuqi_zhao

Dear EPW community, On the basis of the MGB2 case provided by EPW, I calculated MOB2 with the same space group, but the following error occurred Bloch2wanp: 22 / 22 Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file ===============================================================...

thanks for your repeat, my problem has been solved.

thanks for your repeat, scf.out,and nscf.out file end with =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= this is nscf.out: Program PWSCF v.6.7MaX starts on 6May2021 at 16: 4:...

hi EPW user I want to calculate the TC of 2D-NbS2. After nscf.in and scf.in are completed, there is an error in running epw.x %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine wannierize (1): inconsistent nscf and elph k-grids %%%%%%%%%%%%%%%%%%%%%%%%%%%...

there are four Sulfur atoms in system, should i change nbndsub