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 <[email protected]> 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 > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> -- 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: [email protected] 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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