If I remember correctly ELF works only with norm conserving pseudopotentials.
Prasenjit On 3 May 2017 at 20:13, Rita Maji <[email protected]> wrote: > Dear Dr. Pablo, > The problem is coming only for ELF (plot_num =8) calculation , I have also > done plot_num=9 and others which are working properly . > Also I have used same no. of cores for the calculations. > The elf plot is coming like this, please see the attachment , which I am > not able to understand . > > Thanks, > Rita > > On Wed, May 3, 2017 at 7:15 PM, Pablo García Risueño < > [email protected]> wrote: > >> Dear Rita >> >> By a coincidence, I had a very similar problem today (I use plot_num=7 >> instead of 8). Finally, everything went all right with the input file >> below. >> >> >> &INPUTPP >> filplot='wavefunction700.wfn', >> kband=700, >> outdir='./', >> plot_num=7, >> kpoint=1, >> lsign=.true., >> spin_component=0, >> / >> &plot >> iflag=3, >> output_format=5 >> fileout = 'Si35H36-band700.xsf' >> / >> >> Please note that it is necessary that you run pw.x and pp.x with the same >> number of cores, e.g. using: >> >> mpirun -np 32 /QE_files/pw.x < scf.in >> mpirun -np 32 /QE_files/pp.x < wfcs.in >> >> I hope that this can help you. Best regards. >> >> 2017-05-02 19:45 GMT+02:00 Rita Maji <[email protected]>: >> >>> Hi All, >>> There is some problem in ELF calculation . following is the input file, >>> can anybody help me . >>> >>> &INPUTPP >>> outdir = './tmp' >>> prefix = 'nh3' >>> filplot = 'local' >>> plot_num = 8 >>> / >>> &PLOT >>> iflag = 3 >>> output_format = 5 >>> fileout = 'diff.xsf' >>> / >>> >>> >>> >>> >>> Thanks, >>> Rita >>> NISER, BHUBANESWAR >>> INDIA >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> -- >> >> Dr. Pablo García Risueño >> >> Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117, >> 20146 Hamburg >> >> Tel. +49 040 42 83 84 82 7 >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790
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