QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 12: 4: 8 27 Aug 2025 32 1 1 1 16 2 scf from_scratch pwscf /usr/share/espresso/pseudo /var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-120336 true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 2.430500000000000e1 Mg.pbe-n-kjpaw_psl.0.3.0.UPF 1.599900000000000e1 O.pbe-n-kjpaw_psl.0.1.UPF 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 3.984487533773436e0 3.984487533773436e0 3.984487533773436e0 0.000000000000000e0 3.984487533773436e0 3.984487533773436e0 3.984487533773436e0 0.000000000000000e0 3.984487533773436e0 3.984487533773436e0 3.984487533773436e0 0.000000000000000e0 PBE false false false mp 0.000000000000000e0 smearing false 1.000000000000000e1 4.000000000000000e1 davidson plain 7.000000000000000e-1 5.000000000000000e-6 8 100 false false false false 0.000000000000000e0 false 20 20 Monkhorst-Pack none 1.000000000000000e2 false false none 0.000000000000000e0 4.030400000000000e1 0.000000000000000e0 false false false false false false false false false

true 5 1.093914243547184e-6 false false true true 2.430500000000000e1 Mg.pbe-n-kjpaw_psl.0.3.0.UPF 1.599900000000000e1 O.pbe-n-kjpaw_psl.0.1.UPF 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 3.984487533773436e0 3.984487533773436e0 3.984487533773436e0 0.000000000000000e0 3.984487533773436e0 3.984487533773436e0 3.984487533773436e0 0.000000000000000e0 3.984487533773436e0 3.984487533773436e0 3.984487533773436e0 0.000000000000000e0 48 48 0 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 crystal_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 false 1.000000000000000e1 4.000000000000000e1 1471 1471 200 -7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1 PBE false false false 0.000000000000000e0 0.000000000000000e0 -3.744433088928608e1 -3.726541091310626e-3 4.790057846232782e0 -5.307443584813884e0 -4.601516847809816e0 -1.314774299896418e1 1.349544217581143e-47 false false false 8 8.000000000000000e0 8 true 3.129783359347484e-1 Monkhorst-Pack 8 smearing mp 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 181 -4.735925957543440e-1 2.259225767459876e-1 2.259225780772570e-1 2.259225782561024e-1 3.613595217491474e-1 7.923707438697283e-1 7.923715118211316e-1 7.923725459452871e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -8.882729778583965e-45 -3.915753916339437e-86 -3.915760189089409e-86 -3.915768635981029e-86 1.767766952966369e-1 1.767766952966369e-1 -1.767766952966369e-1 187 -4.552523798553620e-1 1.044214732953074e-1 2.161280662896005e-1 2.161280684063242e-1 4.568865003119599e-1 6.777388636242561e-1 8.233938254770205e-1 8.233951779064807e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -1.175464919606558e-86 -2.979422371286180e-86 -4.169155412253715e-86 -4.169166459114006e-86 -3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1 180 -4.331169296026031e-1 4.514720245627343e-2 2.051377137507781e-1 2.051377451661138e-1 4.918239794592320e-1 7.019862911806143e-1 8.074673443065862e-1 8.074673786291473e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -1.460839841139552e-86 -3.177479240446787e-86 -4.039065364968087e-86 -4.039065645320256e-86 3.535533905932738e-1 0.000000000000000e0 0.000000000000000e0 178 -4.495599741088124e-1 1.183101328699171e-1 2.026016421707730e-1 2.026016438993171e-1 5.043542758687529e-1 6.240162168441303e-1 7.799218910918286e-1 8.635084264861758e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -1.563189307727538e-86 -2.540607193900372e-86 -3.814069694369853e-86 -4.496817893769905e-86 -1.767766952966369e-1 -5.303300858899107e-1 5.303300858899107e-1 188 -4.298739456955603e-1 6.997776070614911e-2 1.463835132564341e-1 1.852034244295032e-1 5.666009995871852e-1 6.474614995987786e-1 7.035931153707278e-1 8.661859845470905e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -2.071630509851893e-86 -2.732112015934707e-86 -3.190604037609110e-86 -4.518688616563392e-86 0.000000000000000e0 -3.535533905932738e-1 3.535533905932738e-1 192 -4.359062241506872e-1 7.977404731336718e-2 1.366900484888218e-1 1.994282042046740e-1 5.557714317579614e-1 6.536586387778256e-1 7.286675591415628e-1 8.550413338682146e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -1.983172866514957e-86 -2.782731240621604e-86 -3.395416107576221e-86 -4.427657326080459e-86 -7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0 190 -4.258966062799740e-1 6.088007752763856e-2 1.671031328551985e-1 1.671031330485771e-1 5.492638074200506e-1 5.696596160200224e-1 7.120401185830203e-1 9.226315442419510e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -1.930017549356292e-86 -2.096613778416897e-86 -3.259600511817673e-86 -4.979744982447897e-86 -7.071067811865476e-1 3.535533905932739e-1 0.000000000000000e0 200 -4.247340005861428e-1 9.675116200287949e-2 9.675116266416293e-2 1.486066659443709e-1 6.452241286430636e-1 6.452241403799544e-1 6.617639543368958e-1 7.679197226816910e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -2.713836811869870e-86 -2.713836907738671e-86 -2.848936755390416e-86 -3.716034061809446e-86 -2.905254664035083e-32 -5.810509328070166e-33 4.067356529649114e-32 2.905254664035083e-32 5.810509328070166e-33 -4.067356529649114e-32 -6.326351668949305e-3 3.903127820947816e-18 2.168404344971009e-18 3.903127820947816e-18 -6.326351668949305e-3 2.602085213965211e-18 1.734723475976807e-18 2.602085213965211e-18 -6.326351668949305e-3

0 3.589530000000000e-1 4.140110015869141e-1 8.236400000000005e-2 1.222479343414307e-1