Hi, Your cell parameters are too small, which would result of a hydrogen solid not a single hydrogen atom.
Regards On Sun, Dec 20, 2009 at 3:27 AM, Dimpy Sharma <dimpy.sharma at tyndall.ie>wrote: > > Hi there, > > I have tried to calculate the eigen energy of an isolated Hydrogen atom > using quantum espresso, however in the output file it is showing me 'charge > is wrong'. I guess my input file is correct. I used 1 node to run the > calculation. > > My input file is as given below! > &CONTROL > calculation ='scf' > restart_mode = 'from_scratch' > outdir = '/' > pseudo_dir = '/' > prefix = 'H' > tstress = .true. > tprnfor = .true. > wf_collect =.true. > / > &SYSTEM > ibrav = 0 > celldm(1) = 1 > nat = 1 > ntyp = 1 > ecutwfc = 40 > ecutrho = 160.0 > nbnd = 2 > > / > &ELECTRONS > diagonalization ='cg' > mixing_mode = 'plain' > conv_thr = 1.0d-6 > mixing_beta = 0.7 > / > &IONS > / > &CELL > cell_dynamics='none' > / > CELL_PARAMETERS cubic > 1.000000000 0.000000000 0.000000000 > 0.000000000 2.000000000 0.000000000 > 0.000000000 0.000000000 2.000000000 > ATOMIC_SPECIES > H 1.00794 H.pz-vbc.UPF > ATOMIC_POSITIONS angstroms > H 0.0000 0.0000 0.0000 > K_POINTS automatic > 1 1 1 0 0 0 > > suggestions welcome! > > > Thanks and regards > > Dimpy > > UCC > Ireland > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091220/51f781b6/attachment.htm
