[Pw_forum] problem with creating the pseudopotential of Zn

[Stefano Baroni]

I am no expert here, but it looks like you are attempting to run on a parallel machine. Not a great idea. ld1 can run on cell phone, these days ... SB

On Jul 23, 2011, at 10:45 AM, Robin H wrote:

> Hi,everyone.I have tried many times to creat the PP of Zn,but the problems come out everytime.Even if I correct the one,then there will be anthoer.Zn is one of the transition iron atom,and I'm not sure  my input  items are all proper for it.This is my input file for ld1.x .And the next is the wrong information.I need some help.
>  input :
>      &input
>     title='Zn'
>     zed=30.
>     rel=1,
>     config='[Ar] 3d10.00 4s1.00 4p1.00',
>     iswitch=3,
>     dft='revPBE'
>  /
>  &inputp
>    lloc=2,
>    pseudotype=3,
>    file_pseudopw='Zn.revPBE.UPF',
>    author='ADC',
>  /
> 6
> 3D  3  2  10.00  0.00  1.80  2.00 
> 3D  3  2  0.00   0.05  1.80  2.00
> 4S  1  0  1.00   0.00  1.80  2.00
> 4S  1  0  0.00   0.05  1.80  2.00
> 4P  2  1  1.00   0.00  1.80  2.10
> 4P  2  1  0.00   0.05  1.80  2.10
>  
>  
> wrong information :
>  Program LD1 v.4.3.1        starts on 23Jul2011 at 16:29: 5
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org", 
>      in publications or presentations arising from this work. More details at
>      http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
>      Parallel version (MPI), running on     1 processors
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from ld1_readin : error #         1
>      only one local channel
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> [unset]: aborting job:
> application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
>  
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110723/2226c147/attachment.html>