[Pw_forum] Enquiry about Electrostatic Potential Energy

[song kenan]

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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