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Fixed the output of band indices to vasp.pgX

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The band indices should be converted to Fortran convention,
i.e. starting from 1, in the output files because the are
used in the density matrix file which is read by a Fortran code.
This commit is contained in:
Oleg E. Peil 2015-12-04 19:55:37 +01:00
parent 85a83db1cb
commit b02d13ebd8
1 changed files with 2 additions and 1 deletions
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python/converters/plovasp/plotools.py
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@ -310,7 +310,8 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
f.write("# is = %i\n"%(isp + 1)) f.write("# is = %i\n"%(isp + 1))
for ik in xrange(nk): for ik in xrange(nk):
ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1] ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1]
f.write(" %i %i\n"%(ib1, ib2)) # Output band indices in Fortran convention!
f.write(" %i %i\n"%(ib1 + 1, ib2 + 1))
for ib in xrange(ib1, ib2 + 1): for ib in xrange(ib1, ib2 + 1):
eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
f_weight = el_struct.ferw[isp, ik, ib] f_weight = el_struct.ferw[isp, ik, ib]