&control calculation = 'scf' restart_mode = 'from_scratch' prefix='si' tstress = .true. tprnfor = .true. pseudo_dir = '/data2/trinhvo/espresso-4.0.3/pseudo/' outdir='./' wf_collect = .true. / &system ibrav= 8 a = 5.43 b = 5.43 c = 5.43 nat=8, ntyp= 1 nbnd= 50 nelec = 32 lspinorb=.true. noncolin=.true. ecutwfc = 50.0 nosym = .true. occupations='smearing' degauss=0.008 / &electrons diagonalization='cg' mixing_beta = 0.70 conv_thr = 1.0d-12 / ATOMIC_SPECIES Si 28.0 SirelPBE.RRKJ3.UPF ATOMIC_POSITIONS angstrom Si 0.02194197382780 0.03885241691020 -0.00490336038640 Si 1.36691421270370 1.38059467077260 1.38081267476080 Si 2.70638644695280 -0.03881055163220 2.69438832998280 Si 4.03756469488140 1.33434042334560 4.06247109174730 Si -0.02190300729130 2.70944118499760 2.73564100265500 Si 1.34811118245120 4.06509637832640 4.08248603343960 Si 2.72359848022460 2.72047728300090 0.00489999016280 Si 4.10740196704860 4.07988905906680 1.33421361446380 K_POINTS automatic 8 8 8 0 0 0