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 ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? 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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121107/f761d4f1/attachment.html
