[Pw_forum] Enquiry about Electrostatic Potential Energy

[song kenan]

Dear Dr. Cantele,

Thank you very much for your reply.

I am using a slab model of Bi2Se3. I re-did my calculation of electrostatic potential energy but I found that the position of vacuum-zone potential energy is lower than that of some atom potential energies. According to my knowledge, the positions of all the atom potential energies should be lower than that of vacuum zone potential energy. I upload the electrostatic potential energy figure into the attachment and the parameters in my pp.in file below.

6QLBi2Se3_halfrdipole.pp.in file
&inputPP
   prefix='6QLBi2Se3_halfr'
   outdir='/home/likewise-open/ICN/ksong/Documents/6QLBi2Se3_halfrdipole/tmp',
   plot_num=11
   filplot = '6QLBi2Se3_halfr.pot'
/
&plot
   nfile=1
   filepp(1)='6QLBi2Se3_halfr.pot'
   iflag=1,
   output_format=0
   x0(1)=0,x0(2)=0,x0(3)=0
   e1(1)=0,e1(2)=0,e1(3)=18
   nx=100
   fileout='output'
/ 

I re-did my calculation several times but could figure out what was wrong with my calculation. Would you please give me some suggestions on my calculation?

Thank you very much.

Kind regards,

Kenan Song

From: giovanni.cantele at spin.cnr.it
Date: Wed, 15 Jul 2015 12:38:36 +0200
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Enquiry about Electrostatic Potential Energy

from PP/Doc/INPUT_PP.txt, output_format=3 produces XCrysDen compatible output EITHER as a 2D plot OR as a 3D plot BUT with a user-supplied 3D region. To specify the latter, nx,ny,nz must be given in input (&PLOT namelist).
So either specify the values of nx, ny, nz you need or use instead output_format=5, which produces a 3D plot but using the full FFT grid, so in this case you do not need to specify those three variables.
Giovanni

On 15 Jul 2015, at 10:00, song kenan <skn_neu at hotmail.co.uk> wrote:Dear All,

I am trying to calculate the electrostatic potential energy by qunatum espresso. My parameters for pp.in file is written below.

&inputPP
   outdir='/home/likewise-open/ICN/ksong/Documents/6QLBi2Se3_halfrdipole/tmp',
   plot_num=11
   filplot = '6QLBi2Se3_halfr.pot'
/
 
&plot
   iflag=3,
   output_format=3
/

When I submit my calculation, I got an error information below.

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

I also checked my CRASH file and the information is written below.

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from chdens : error #         1
     nx,ny,nz, required
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


The pp.out file shows the information below.

     Program POST-PROC v.5.1.2 starts on 15Jul2015 at  9:56:51 

     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/quote

     Parallel version (MPI), running on    16 processors
     R & G space division:  proc/nbgrp/npool/nimage =      16

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          39      39     11                13758    13758    2167
     Max          40      40     12                13776    13776    2220
     Sum         637     637    187               220333   220333   35309


     Calling punch_plot, plot_num =  11
     Writing data to file  6QLBi2Se3_halfr.pot
     Reading data from file  6QLBi2Se3_halfr.pot

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine chdens (1):
     nx,ny,nz, required
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   EXIT CODE: 1
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================

Could anyone give me any suggestion on how to sort out this problem?

Thanks in Advance.

Kieran
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele





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