On Fri, Nov 2, 2012 at 3:09 PM, florence liu <florenceliu86 at gmail.com> wrote:
> &control > prefix='Ptsurface47', > pseudo_dir= '(...)', > outdir = '(...)', > calculation='scf', > forc_conv_thr=0.000389, > tefield=.TRUE., > dipfield=.TRUE., > / > &system > ibrav= 0, nat= 16, ntyp= 1, > ecutwfc = 47, occupations='smearing', smearing='gaussian', To add further.... You are using only ecutwfc with default ecutrho=4*ecutwfc, Set ecutrho somewhere between 8 -10 times of ecutwfc. > degauss= 0.00367487 > edir=3, > emaxpos=0.6, > eopreg=0.1, > input_dft='sla+pw+rpb+vdw1' > / > &electrons > electron_maxstep=100, > conv_thr=7.35D-8, > scf_must_converge=.false. > / > &ions > / > &cell > / > CELL_PARAMETERS (angstrom) > 5.7210401300000000 0.0000000000000000 0.0000000000000000 > 2.8605200700000000 4.9545660900000000 0.0000000000000000 > 0.0000000000000000 0.0000000000000000 22.9590000000000000 > ATOMIC_SPECIES > Pt 196.966 Pt.revPBE-n-kjpaw.UPF GOOD LUCK !! Regards, SKumar IITD
