&CONTROL title = 'SiO2', calculation = 'vc-relax' , max_seconds = 84000 , restart_mode = 'from_scratch' , outdir = './OUT', pseudo_dir = './', prefix = 'SiO2' , etot_conv_thr = 1.0d-5 , forc_conv_thr = 1.0d-4 , tstress = .true. , tprnfor = .true. , dt = 80 / &SYSTEM ibrav = 0 , celldm(1) = 7.977062339 , ! celldm(3) = 0.636535023, nat = 6 , ntyp = 2 , ecutwfc = 30 , ecutrho = 330 , occupations = 'fixed', ! occupations = 'smearing' , ! smearing = 'methfessel-paxton', ! degauss = 0.01 / &ELECTRONS mixing_beta = 0.5 , diagonalization = 'david' , diago_thr_init = 1.D-2 , diago_david_ndim = 10 / &IONS / &CELL cell_dynamics = 'damp-w', press = 00.D0 , wmass = 0.01 / CELL_PARAMETERS { alat } 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.636535023 ATOMIC_SPECIES Si 28.0855 Si.pw91-n-van.UPF O 15.9994 O.pw91-van_ak.UPF ATOMIC_POSITIONS (crystal) Si 0.00000000 0.00000000 0.00000000 Si 0.50000000 0.50000000 0.50000000 O 0.30657944 0.30657944 0.00000000 O 0.69342056 0.69342056 0.00000000 O 0.19342056 0.80657944 0.50000000 O 0.80657944 0.19342056 0.50000000 K_POINTS automatic 10 10 10 1 1 1