From b02d13ebd894af875f463912eb394f628aace076 Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Fri, 4 Dec 2015 19:55:37 +0100 Subject: [PATCH] Fixed the output of band indices to vasp.pgX 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. --- python/converters/plovasp/plotools.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/python/converters/plovasp/plotools.py b/python/converters/plovasp/plotools.py index 718b6c0a..6b941f99 100644 --- a/python/converters/plovasp/plotools.py +++ b/python/converters/plovasp/plotools.py @@ -310,7 +310,8 @@ def plo_output(conf_pars, el_struct, pshells, pgroups): f.write("# is = %i\n"%(isp + 1)) for ik in xrange(nk): 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): eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi f_weight = el_struct.ferw[isp, ik, ib]