QuantumEspresso 6.8 2023-04-30T21:18:03.000 PWSCF W S S W S S W S S W S S W S S W S S W S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W.ONCV.FR.v4.upf S.ONCV.FR.v4.upf calculation scf nstep 90 etot_conv_thr 1.d-5 forc_conv_thr 1.d-4 restart_mode from_scratch prefix N2_Vs_neg_5x5 pseudo_dir /m100/home/userexternal/mbianchi/pseudoterminatore/ outdir ./tmp/ wf_collect true max_seconds 14000 ibrav 4 celldm(1) 29.95595 celldm(3) 1.2 nat 74 ntyp 2 ecutwfc 75.0 occupations smearing diagonalization david conv_thr 1.0d-8 ion_dynamics bfgs W S 183.85 32.065 W.ONCV.FR.v4.upf S.ONCV.FR.v4.upf W S W S S W S S W S S W S S W S S W S S W S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S { 15.852116 15.852110665510919 19.022539 90.0 90.0 120.0 6167.184999999996 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