[Pw_forum] generating pseudopotential for Ti
Eduardo Ariel Menendez Proupin
eariel99 at gmail.com
Wed Apr 7 20:20:59 CEST 2010
Hello,
I am trying to make an alternative pseudopotential for Ti, and I have the
following wanrings and errors, that I have not been able to avoid changing
parameters
--------------------- Generating NC pseudopotential ---------------------
Generating local potential from pseudized AE potential:
Matching radius rcloc = 1.1000
Local pseudo, rcloc= 1.088 Estimated cut-off energy= 20.72 Ry
Wfc 3S rcut= 1.088 Estimated cut-off energy= 40.68 Ry
Using 4 Bessel functions for this wfc, rho(0) = 0.010
This function has 0 nodes for 0 < r < 1.088
Wfc 3P rcut= 1.088 Estimated cut-off energy= 149.03 Ry
This function has 0 nodes for 0 < r < 1.088
Wfc 3D rcut= 1.088 Estimated cut-off energy= 194.63 Ry
This function has 0 nodes for 0 < r < 1.088
Wfc 4S rcut= 3.031 Estimated cut-off energy= 4.89 Ry
Using 4 Bessel functions for this wfc, rho(0) = 0.010
This function has 0 nodes for 0 < r < 3.031
............
WARNING! Expected number of nodes: 0= 1- 0- 1, number of
nodes found: 2.
Setting wfc to zero for this iteration.
(This warning will only be printed once per wavefunction)
WARNING! Expected number of nodes: 1= 2- 0- 1, number of
nodes found: 2.
Setting wfc to zero for this iteration.
(This warning will only be printed once per wavefunction)
.............
------------------------ End of All-electron run ------------------------
WARNING! Expected number of nodes: 0= 2- 1- 1, number of
nodes found: 1.
Setting wfc to zero for this iteration.
(This warning will only be printed once per wavefunction)
WARNING! Expected number of nodes: 0= 3- 2- 1, number of
nodes found: 1.
Setting wfc to zero for this iteration.
(This warning will only be printed once per wavefunction)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from run_pseudo : error # 1
Errors in PS-KS equation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The input is the following
&input
title='Ti ultrasofts pp',
zed=22.0,
iswitch=3,
rel=1,
dft='PBE'
config='[Ne] 3s2 3p6 3d2 4s2 4p0',
! nld=2,
/
&inputp
pseudotype=2,
upf_v1_format=.true.,
file_pseudopw='Ti-pbe-rrkjus.UPF',
lloc=-1,
rcloc=1.10,
nlcc=.false.,
rho0=0.01,
author='EMP',
/
4
3S 1 0 2.00 0.00 1.10 1.10
3P 2 1 6.00 0.00 1.10 1.10
3D 3 2 2.00 0.00 1.10 1.10
4S 2 0 2.00 0.00 3.00 3.00
&TEST
nconf=1,
ecutmin=20.0,
ecutmax=100.0,
configts(1)='[Ne] 3s2 3p6 3d2 4s2 4p0',
In fact, I want to make an ultrasoft, this input is for norm conserving hust
ti isolate the source of the error.
thanks
--
Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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