Dear Yunhai Li,
This pseudo potential file does not contain the wave functions - it was
converted from another format, there is a statement "Atomic orbitals
could not be generated by ld1.x - use with care" at the beginning -, so
the code does not know on what to project. I do not know if there is a
reasonable way to obtain them with 'ld1.x'; the only think I know is that
Jürg Hutter implemented a way into CP2K to obtain the pseudo wave
functions for a given GTH/HGH pseudo potential, but this would be quite
long a way. Hopefully some one else can help you more, sorry.
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Tue, 18 Nov 2014, 李云海 wrote:
Dear all,
I ran into a problem when calculating the projected density of states (PDOS)
for MoS2 using projwfc.x. In the output only the projection on the atomic
states of S atoms were reported. The projection on Mo atoms
were missing.
The pseudo-potential I used for Mo was obtained from
http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mo.pbe-sp-hgh.UPF,
which contained semi-core states. May this be the reason? How to deal with it?
Many thanks in advance.
Yunhai Li
Department of Physics, Southeast University, P.R.C.
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