QuantumEspresso 7.0 2026-06-10T23:13:57.000 PWSCF Zn Zn Zn C C C C C C C C C C C C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Zn.pbe-tm-semi-gipaw-dc.UPF C.pbe-tm-new-gipaw-dc.UPF O.pbe-tm-new-gipaw-dc.UPF H.pbe-tm-new-gipaw-dc.UPF calculation scf prefix znAc restart_mode from_scratch tstress true tprnfor true pseudo_dir /ccc/work/cont003/drf/polletro/EFG/GIPAW-PS/ outdir ./frame_99105/ verbosity high ibrav 1 A 17.4940 nat 543 ntyp 4 ecutwfc 80 input_dft pbe diagonalization david diago_thr_init 1e-4 mixing_mode plain mixing_beta 0.7 conv_thr 1e-10 Zn C O H 65.3700 12.0112 15.9994 1.0080 Zn.pbe-tm-semi-gipaw-dc.UPF C.pbe-tm-new-gipaw-dc.UPF O.pbe-tm-new-gipaw-dc.UPF H.pbe-tm-new-gipaw-dc.UPF Zn C O H Zn Zn Zn C C C C C C C C C C C C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H automatic 1 1 1 0 0 0 17.494109 17.494109 17.494109 90.0 90.0 90.0 3188.2486000000067 bravais-lattice index 1 lattice parameter (alat) 17.494108702000002 unit-cell volume 5353.864330520867 number of atoms/cell 543 number of atomic types 4 number of electrons 1502.00 number of Kohn-Sham states 751 kinetic-energy cutoff 1088.45584528 charge density cutoff 4353.82338112 scf convergence threshold 1.0E-10 mixing beta 0.7000 number of iterations used 8 plain mixing Exchange-correlation PBE 17.494109 0.000000 0.000000 0.000000 17.494109 0.000000 0.000000 0.000000 17.494109 Zn C O H 12.00 4.00 6.00 1.00 65.37000 12.01120 15.99940 1.00800 Zn C O H 1.00 1.00 1.00 1.00 1 Zn Zn.pbe-tm-semi-gipaw-dc.UPF 3438ef3eb64c971b81214bbe6b9fac0d Norm-conserving + core correction 12.0 1601 2 1 2 2 1 2 C C.pbe-tm-new-gipaw-dc.UPF c9fa938d11269a3b0a4c160d8754c0f1 Norm-conserving 4.0 1441 1 1 0 3 O O.pbe-tm-new-gipaw-dc.UPF cd70c9dcf1f7d755502eb127a1501eea Norm-conserving 6.0 1469 1 1 0 4 H H.pbe-tm-new-gipaw-dc.UPF 0e5abdcbf773fd5bd1c97111569d22ab Norm-conserving 1.0 1261 0 C_1 (1) 0.0000000 0.0000000 0.0000000 2.0000000 0.0000000 0.0000000 0.0000000 automatic 1 1 1 0 0 0 17.494109 17.494109 17.494109 90.0 90.0 90.0 3188.2486000000067 -90458.354311 0.000000 -76500.801723 45480.484159 -22762.237137 -36675.799610 30.32100741138118 1.7997730166791312E-4