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<body class='hmmessage'><div dir='ltr'><b>Dear Dr. Cantele,<br><br>Thank you very much for your reply.<br><br>I am using a slab model of Bi<font style="font-size: 8pt;" size="1">2</font>Se<font style="font-size: 8pt;" size="1">3</font>. 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.</b><br><br>6QLBi2Se3_halfrdipole.pp.in file<br>&inputPP<br> prefix='6QLBi2Se3_halfr'<br> outdir='/home/likewise-open/ICN/ksong/Documents/6QLBi2Se3_halfrdipole/tmp',<br> plot_num=11<br> filplot = '6QLBi2Se3_halfr.pot'<br>/<br>&plot<br> nfile=1<br> filepp(1)='6QLBi2Se3_halfr.pot'<br> iflag=1,<br> output_format=0<br> x0(1)=0,x0(2)=0,x0(3)=0<br> e1(1)=0,e1(2)=0,e1(3)=18<br> nx=100<br> fileout='output'<br>/ <br><br><b>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?<br><br>Thank you very much.<br><br>Kind regards,<br><br>Kenan Song</b><br><br><div><hr id="stopSpelling">From: giovanni.cantele@spin.cnr.it<br>Date: Wed, 15 Jul 2015 12:38:36 +0200<br>To: pw_forum@pwscf.org<br>Subject: Re: [Pw_forum] Enquiry about Electrostatic Potential Energy<br><br>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><br></div><div>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><br></div><div>Giovanni</div><div><br></div><div><br><div><blockquote><div>On 15 Jul 2015, at 10:00, song kenan <<a href="mailto:skn_neu@hotmail.co.uk">skn_neu@hotmail.co.uk</a>> wrote:</div><br class="ecxApple-interchange-newline"><div><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;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;"><b>Dear All,<br><br>I am trying to calculate the electrostatic potential energy by qunatum espresso. My parameters for pp.in file is written below.<br></b><br>&inputPP<br> outdir='/home/likewise-open/ICN/ksong/Documents/6QLBi2Se3_halfrdipole/tmp',<br> plot_num=11<br> filplot = '6QLBi2Se3_halfr.pot'<br>/<br> <br>&plot<br> iflag=3,<br> output_format=3<br>/<br><br><b>When I submit my calculation, I got an error information below.</b><br><br>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0<br><br><b>I also checked my CRASH file and the information is written below.</b><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 0<br> from chdens : error # 1<br> nx,ny,nz, required<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br><b>The pp.out file shows the information below.</b><br><br> Program POST-PROC v.5.1.2 starts on 15Jul2015 at 9:56:51<span class="ecxApple-converted-space"> </span><br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL<span class="ecxApple-converted-space"> </span><a href="http://www.quantum-espresso.org/" target="_blank">http://www.quantum-espresso.org</a>",<span class="ecxApple-converted-space"> </span><br> in publications or presentations arising from this work. More details at<br> <span class="ecxApple-converted-space"> </span><a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 16 processors<br> R & G space division: proc/nbgrp/npool/nimage = 16<br><br> Info: using nr1, nr2, nr3 values from input<br><br> Info: using nr1s, nr2s, nr3s values from input<br><br> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation = PBE ( 1 4 3 4 0 0)<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want<br><br><br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 39 39 11 13758 13758 2167<br> Max 40 40 12 13776 13776 2220<br> Sum 637 637 187 220333 220333 35309<br><br><br> Calling punch_plot, plot_num = 11<br> Writing data to file 6QLBi2Se3_halfr.pot<br> Reading data from file 6QLBi2Se3_halfr.pot<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine chdens (1):<br> nx,ny,nz, required<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br>===================================================================================<br>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br>= EXIT CODE: 1<br>= CLEANING UP REMAINING PROCESSES<br>= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES<br>===================================================================================<br><br><b>Could anyone give me any suggestion on how to sort out this problem?<br><br>Thanks in Advance.<br><br>Kieran</b><br></div><span style="font-family:Calibri;font-size:16px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline !important;">_______________________________________________</span><br style="font-family:Calibri;font-size:16px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;"><span style="font-family:Calibri;font-size:16px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline !important;">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;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;"><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;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;">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;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;"><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;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></div></blockquote></div><br><div>
-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br>
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