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", in publications or presentations arising from this work. More details at 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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