[Pw_forum] 'mesh' in LD1.x
Xiaochuan Ge
gexiaoch at sissa.it
Wed Nov 10 13:07:08 CET 2010
Hello everyone, My name is Ge Xiaochuan, a student in SISSA. I have a
problem when I am using LD1.x to test the pseudo potential.
This is my input file:
++++++++++++++++++++++++++++
&input
title='Li',
zed=3,
rel=1,
rlderiv=2.50,
eminld=-4.0
emaxld=4.0
deld=0.02
nld=3,
iswitch=2,
config='[He] 2s1 2p0',
dft='PBE',
/
&test
nconf=1,
file_pseudo='Li.pbe-n-van.UPF',
configts(1)='2s1 2p0',
/
++++++++++++++++++++++++++++
But I got this in output:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_pseudoup : error # 1
mesh not supported
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Actually I 'copy' the input file from the example:
+++++++++++++++++++++++++++++++++++++
&input
title='Rh',
zed=45.,
rel=1,
rlderiv=2.50,
eminld=-4.0,
emaxld=4.0,
deld=0.02,
nld=3,
iswitch=2,
config='[Kr] 4d7 5s2 5p0'
dft='PBE',
/
&test
nconf=1,
file_pseudo='RhUSPBEnlcc.RRKJ3.UPF',
configts(1)= '4d7 5s2 5p0'
/
++++++++++++++++++++++++++++++++++++++
Which differs from my input only in the choice of atom. This example can
be run successfully. I don't know why I got error with my input. Wish
someone can kindly help me, thank you in advance!
Ge Xiaochuan
----------------------------------------------------------------
SISSA Webmail https://webmail.sissa.it/
Powered by SquirrelMail http://www.squirrelmail.org/
More information about the Pw_forum
mailing list