[Pw_forum] Enquiry about Electrostatic Potential Energy

[Giovanni Cantele]

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 <http://www.quantum-espresso.org/>", 
>      in publications or presentations arising from this work. More details at
>      http://www.quantum-espresso.org/quote <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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