&control calculation='scf', restart_mode='from_scratch', prefix='ag-cu', pseudo_dir = '/u/cm/nnlinh/work/pseudo', outdir='/lustre/nnlinh/NEB/100_surface/OXAM-EO' forc_conv_thr = 5.0d-4 nstep = 1000, tprnfor=.true. / &system ibrav = 6, celldm(1) = 11.12420, celldm(3) = 2.80, nat= 12, ntyp= 1, ecutwfc = 30, ecutrho=300, occupations='smearing', smearing='mv', degauss=0.03 / &electrons conv_thr = 1.0d-7, mixing_mode = 'local-TF', mixing_beta = 0.3, / &ions / ATOMIC_SPECIES Ag 107.8682 Ag.pbe-d-rrkjus.UPF ATOMIC_POSITIONS (angstrom) Ag 0.0000000000 0.0000000000 0.0000000000 0 0 0 Ag 2.9433365520 0.0000000000 0.0000000000 0 0 0 Ag 0.0000000000 2.9433365520 0.0000000000 0 0 0 Ag 2.9433365520 2.9433365520 0.0000000000 0 0 0 Ag 1.4891740070 1.4899000700 2.0645136760 Ag 4.4185698630 1.4895086820 2.0384779040 Ag 1.4812214010 4.4008474470 2.0352244540 Ag 4.4176969960 4.4066052290 2.0326033190 Ag 0.0003835240 0.0048193680 3.9910418790 Ag 2.9910816960 0.0290811330 4.1050431160 Ag -0.0286194230 2.9764076900 4.2045472010 Ag 2.9431115030 2.9416456370 4.1520500580 K_POINTS AUTOMATIC 4 4 1 1 1 0