[Pw_forum] generating pseudopotential for Ti

[Maria Elena Fuentes]

[message deleted]

[Pw_forum] generating pseudopotential for Ti

[Paolo Giannozzi]

Eduardo Ariel Menendez Proupin wrote:

> I am trying to make an alternative pseudopotential for Ti

not an easy task. The problem is that the current way of generating
US-PP does not allow to use the most obvious choice of pseudization 
energies: those corresponding to bound states. You have to choose
the lowest state (3s in this case) and one unbound state at an energy
not too far away from E(3s). The pseudization radii shouldn't differ
too much either, I would say.

Some time ago I had a student who was supposed to produce a PAW Ti.
Not sure what he managed to produce, though.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] generating pseudopotential for Ti

[Eduardo Ariel Menendez Proupin]

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 has0 nodes for 0 < r <1.088


  Wfc   3P  rcut= 1.088  Estimated cut-off energy=  149.03 Ry
  This function has0 nodes for 0 < r <1.088


  Wfc   3D  rcut= 1.088  Estimated cut-off energy=  194.63 Ry
  This function has0 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 has0 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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