dear quantum espresso users,
I'm new in this world.please help me
I'm trying to produce ultra soft pseudo potential for Titanium using QE
4.1.2.
given input is
&input
title='Ti',
zed=22,
rel=0,
beta=0.5,
rlderiv=2.4,
eminld=-4.0,
emaxld=4.0,
deld=0.02d0,
nld=3,
config='[Ar] 3d2 4s2 ',
iswitch=3,
dft='PBE',
/
&inputp
pseudotype=3,
lloc=0,
rcloc=2.90,
file_pseudopw='Ti.pbe.nrUS',
/
6
3D 3 2 1.00 0.00 2.00 2.60
3D 3 2 0.00 0.05 2.00 2.60
3D 3 2 1.00 0.00 2.00 2.60
3D 3 2 0.00 -0.00 2.00 2.60
4S 1 0 2.00 0.00 2.20 2.90
4S 1 0 0.00 -0.00 2.20 2.90
and when run the error appear as follow
Program LD1 v.4.1.2 starts ...
Today is 17May2016 at 15:38:57
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # 1
only one local channel
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
how can I recover this problem. anybody help ,thanks by advanced...
--
*Pranay Biswas*
*email- [email protected] <[email protected]>*
*mob- +918116780033*
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