&control calculation = 'vc-md', restart_mode='from_scratch', prefix='vc-md_run0', tstress = .true., tprnfor = .true., nstep = 3, dt = 50, pseudo_dir = '/home/schmerler/soft/lib/espresso/pseudo/pseudo_espresso', outdir='/tmp', disk_io = 'low', wf_collect = .true., / &system ibrav = 4, celldm(1) = 5.87893799941, celldm(3) = 1.63299316185, nat = 4, ntyp = 2, ecutwfc = 50, ecutrho = 500, nosym = .true. / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / &ions pot_extrapolation='second-order', wfc_extrapolation='second-order', tempw = 300, ion_temperature = 'rescaling', / &cell press = 0.0 cell_dynamics = 'w' / ATOMIC_SPECIES Al 26.981538 Al.pbe-n-van.UPF N 14.00674 N.pbe-van_ak.UPF ATOMIC_POSITIONS crystal Al 3.3333333333300003e-01 6.6666666666700003e-01 0.0000000000000000e+00 Al 6.6666666666700003e-01 3.3333333333300003e-01 5.0000000000000000e-01 N 3.3333333333300003e-01 6.6666666666700003e-01 3.7500000000000000e-01 N 6.6666666666700003e-01 3.3333333333300003e-01 8.7500000000000000e-01 K_POINTS automatic 4 4 4 0 0 0