On Wed, Nov 7, 2012 at 3:10 PM, Axel Kohlmeyer <akohlmey at gmail.com> wrote:
> > > > On Wed, Nov 7, 2012 at 10:36 AM, Shamsu Abubakar <say457 at yahoo.co.uk>wrote: > >> Dear Q.E Users. >> I'm trying to do nscf calculation for GaAs, but i always recieved an >> error in my output file that i can't to understand. can someone please >> help? >> >> error. >> Initial potential from superposition of free atoms >> Check: negative starting charge= -0.011310Initial potential from >> superposition of free atoms >> Check: negative starting charge= -0.011310 >> > > well, you have doubled output. > that is suspicious. could it be > that you are trying to run in parallel > with a non-parallel executable? > > axel. > > >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> from potinit : error # 1 >> starting and expected charges differ >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> stopping ... >> >> >> However, below is the input file i used. >> &CONTROL >> calculation = 'nscf' , >> restart_mode = 'from_scratch' , >> outdir = '/home/?????/>>>>/espresso-4.1.2/bin/' , >> pseudo_dir = >> '/home/??????/<<<</espresso-4.1.2/upf_files/' , >> / >> &SYSTEM >> ibrav = 1, >> celldm(1) = 24, >> nat = 2, >> ntyp = 2, >> ecutwfc = 30.D0 , , >> ecutrho = 120 , >> > you can try with not giving the 'ecutrho' flag in system field. If pseudopotential is USPP then put it 8-10 times of ecutwfc and if NCPP no need to set it. > nelec = 8, >> / >> &ELECTRONS >> / >> ATOMIC_SPECIES >> Ga 69.723 Ga.pw91-n-van.UPF >> As 74.92160 As.pw91-n-van.UPF >> ATOMIC_POSITIONS angstrom >> Ga 3.476869398 0.000000000 0.000000000 >> As 6.048316602 0.000000000 0.000000000 >> >> K_POINTS automatic >> 3 3 1 0 0 0 >> >> Any suggestion or help is highly appreciated. >> Shamsu Abubakar >> Postgraduate student UPM. >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 > International Centre for Theoretical Physics, Trieste. Italy. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121107/96509859/attachment-0001.html
