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 , > 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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121107/52fef760/attachment.html
