<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">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).<div class=""><br class=""></div><div class="">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.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 15 Jul 2015, at 10:00, song kenan <<a href="mailto:skn_neu@hotmail.co.uk" class="">skn_neu@hotmail.co.uk</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" style="font-family: Calibri; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><b class="">Dear All,<br class=""><br class="">I am trying to calculate the electrostatic potential energy by qunatum espresso. My parameters for pp.in file is written below.<br class=""></b><br class="">&inputPP<br class=""> outdir='/home/likewise-open/ICN/ksong/Documents/6QLBi2Se3_halfrdipole/tmp',<br class=""> plot_num=11<br class=""> filplot = '6QLBi2Se3_halfr.pot'<br class="">/<br class=""> <br class="">&plot<br class=""> iflag=3,<br class=""> output_format=3<br class="">/<br class=""><br class=""><b class="">When I submit my calculation, I got an error information below.</b><br class=""><br class="">application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0<br class=""><br class=""><b class="">I also checked my CRASH file and the information is written below.</b><br class=""><br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""> task # 0<br class=""> from chdens : error # 1<br class=""> nx,ny,nz, required<br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""><br class=""><br class=""><b class="">The pp.out file shows the information below.</b><br class=""><br class=""> Program POST-PROC v.5.1.2 starts on 15Jul2015 at 9:56:51<span class="Apple-converted-space"> </span><br class=""><br class=""> This program is part of the open-source Quantum ESPRESSO suite<br class=""> for quantum simulation of materials; please cite<br class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br class=""> URL<span class="Apple-converted-space"> </span><a href="http://www.quantum-espresso.org/" class="">http://www.quantum-espresso.org</a>",<span class="Apple-converted-space"> </span><br class=""> in publications or presentations arising from this work. More details at<br class=""> <span class="Apple-converted-space"> </span><a href="http://www.quantum-espresso.org/quote" class="">http://www.quantum-espresso.org/quote</a><br class=""><br class=""> Parallel version (MPI), running on 16 processors<br class=""> R & G space division: proc/nbgrp/npool/nimage = 16<br class=""><br class=""> Info: using nr1, nr2, nr3 values from input<br class=""><br class=""> Info: using nr1s, nr2s, nr3s values from input<br class=""><br class=""> IMPORTANT: XC functional enforced from input :<br class=""> Exchange-correlation = PBE ( 1 4 3 4 0 0)<br class=""> Any further DFT definition will be discarded<br class=""> Please, verify this is what you really want<br class=""><br class=""><br class=""> Parallelization info<br class=""> --------------------<br class=""> sticks: dense smooth PW G-vecs: dense smooth PW<br class=""> Min 39 39 11 13758 13758 2167<br class=""> Max 40 40 12 13776 13776 2220<br class=""> Sum 637 637 187 220333 220333 35309<br class=""><br class=""><br class=""> Calling punch_plot, plot_num = 11<br class=""> Writing data to file 6QLBi2Se3_halfr.pot<br class=""> Reading data from file 6QLBi2Se3_halfr.pot<br class=""><br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""> Error in routine chdens (1):<br class=""> nx,ny,nz, required<br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""><br class=""> stopping ...<br class=""><br class="">===================================================================================<br class="">= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br class="">= EXIT CODE: 1<br class="">= CLEANING UP REMAINING PROCESSES<br class="">= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES<br class="">===================================================================================<br class=""><br class=""><b class="">Could anyone give me any suggestion on how to sort out this problem?<br class=""><br class="">Thanks in Advance.<br class=""><br class="">Kieran</b><br class=""></div><span style="font-family: Calibri; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Calibri; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Calibri; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Pw_forum mailing list</span><br style="font-family: Calibri; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="mailto:Pw_forum@pwscf.org" style="font-family: Calibri; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">Pw_forum@pwscf.org</a><br style="font-family: Calibri; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="http://pwscf.org/mailman/listinfo/pw_forum" style="font-family: Calibri; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">http://pwscf.org/mailman/listinfo/pw_forum</a></div></blockquote></div><br class=""><div apple-content-edited="true" class="">
-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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