[Pw_forum] Problem calculating localized density of states in a slab
Eduardo J. Lamas
ejl7240 at chemail.tamu.edu
Wed Mar 8 04:18:20 CET 2006
Hi, I want to calculate the localized density of states in a transition
My problem is that projwfc.x seems to fail no matter what I try. It
gives nonsense charges and an spilling parameter of 0.91 or nan.
It also fails for bigger unit cells (than the one I am posting bellow as an
changing the kpoint sampling or the fft grid, the cut offs, number of bands,
the pseudopotential and the smearing scheme or parameter doesn't helps.
In the bulk solid case using the same PP as in the slab (with only one
atom in the unit cell) it will work well and more or less independently
of the above mentioned parameters.
Even if the electronic structure in the bulk and slab cases are
different. Can that account for the observed differences in the
spilling parameter ? (from spilling 0.0022 in the solid case to 0.9 in
the best case for the slab)
Can somebody give me any advice about how to solve this?
P.S.: I tried this on espresso 3.0 and 2.1.3 both compiled with
portland fortran 5.1 on opteron quads
I also tried it on an expresso compilled with intel compiler.
The input file for pw.x is:
title='Pt3 (111) surface',
ibrav = 14,
nat = 3,
ntyp = 1,
mixing_beta = 0.1,
conv_thr = 1.0d-8
Pt 195.1 Pt_PBE_v1.vdb
Pt 0.000000000000 0.000000000000 0.000000000000
Pt 0.000000000000 1.617735454269 2.287833000000
Pt 1.401000000000 0.808867727135 4.575666000000
7 7 1 0 0 0
And the input for projwfc.x is :
Emin=-5.0, Emax=10.0, DeltaE=0.01
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