EPW Forum

Dear developers, I am writing to report a small bug in the computation of amn in pw2wan2epw.f90. The problem is that the guiding functions gf is normalized while it should not be. The relevant lines are https://gitlab.com/QEF/q-e/-/blob/develop/EPW/src/pw2wan2epw.f90#L2999-3001 anorm = REAL(ZDOTC ...

Dear developers and users, I have a question about the names used for the vme flag in EPW v5.4. According to the documentation, vme = 'dipole' computes the velocity as dipole+commutator = <psi_mk|p+i[V_NL,r]|psi_nk> vme = 'wannier' computes the velocity as dH_nmk/dk - i(e_nk-e_mk)A_nmk where A is ...

Dear developers, I would like to report a possible bug in the degeneracy-lifting part of vmewan2bloch. AFAIU, it diagonalizes the velocity matrix within the degenerate subspace. The relevant part of the code is https://gitlab.com/QEF/q-e/-/blob/develop/EPW/src/wan2bloch.f90#L1240-1318 ijbndc = 0 DO ...

Dear developers, In the current version of EPW in QE Gitlab, Line 870-871 of epw_readin.f90 reads tmp_dir = TRIM(outdir) dvscf_dir = TRIM(dvscf_dir) // '/' These line causes problem when one sets outdir = 'temp' because '/' is not added. (outdir = 'temp/' works fine.) In other programs of QE, one ...

Dear developers, I would like to report an inconsistency in the directory where the binary files are written. In ephwann_shuffle, the prefix.epmatwe1 file is opened as CALL diropn(iunepmatwe, 'epmatwe', lrepmatw, exst) By default, diropn opens prefix.epmatwe1 file at tmp_dir, which is set by the ...