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<body class='hmmessage'><div dir='ltr'><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 <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 http://www.quantum-espresso.org", <br> in publications or presentations arising from this work. More details at<br> http://www.quantum-espresso.org/quote<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></body>
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