QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 18:24:58 27 Sep 2026 32 1 1 1 16 2 scf from_scratch pwscf /usr/share/espresso/pseudo /var/lib/material-modelling/data/MgO.cif-QuantumEspresso-farhie-20260927-173855 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 5.687676335993435e0 3.283781463556878e0 2.321984140819762e0 5.687676335993435e0 0.000000000000000e0 0.000000000000000e0 2.843838167996717e0 4.925672195473910e0 0.000000000000000e0 2.843838167996717e0 1.641890731824643e0 4.643968281762184e0 PBE false false false mp 0.000000000000000e0 smearing false 1.500000000000000e1 6.000000000000000e1 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 1.151229254281193e-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 5.687676335993435e0 3.283781463556878e0 2.321984140819762e0 5.687676335993435e0 0.000000000000000e0 0.000000000000000e0 2.843838167996717e0 4.925672195473910e0 0.000000000000000e0 2.843838167996717e0 1.641890731824643e0 4.643968281762184e0 12 12 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 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 -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 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 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 -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 -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 -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 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 -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 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 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 false 1.500000000000000e1 6.000000000000000e1 2891 2891 368 1.000000000000000e0 -5.773502691896258e-1 -4.082482904638614e-1 0.000000000000000e0 1.154700538379252e0 -4.082482904638637e-1 0.000000000000000e0 0.000000000000000e0 1.224744871391587e0 PBE false false false 0.000000000000000e0 0.000000000000000e0 -3.773693945199659e1 -3.235433855740697e-2 5.159423777130721e0 -5.376759742255961e0 -4.651456835288059e0 -1.302578191888875e1 1.300446540886507e-5 false false false 8 8.000000000000000e0 8 true 2.024089651835626e-1 Monkhorst-Pack 13 smearing mp 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 339 -4.374638896020310e-1 1.983850284690931e-1 1.983850299635785e-1 1.983864911429081e-1 3.568953447085581e-1 7.714689366265524e-1 7.714697863265227e-1 7.714701091069173e-1 1.000000000000000e0 1.000010801103844e0 1.000010732404391e0 9.999435247988103e-1 -1.261869474011671e-86 -4.648172926660366e-86 -4.648179867145721e-86 -4.648182503667648e-86 0.000000000000000e0 0.000000000000000e0 3.061862178478967e-1 356 -4.170625015037775e-1 1.003769085297829e-1 1.851939707253142e-1 1.851939714467201e-1 4.453582457194795e-1 6.521899658429646e-1 7.985821904216113e-1 7.985862194777771e-1 1.000000000000000e0 1.000000000000000e0 1.000002182386654e0 1.000002182388922e0 -1.984448608246201e-86 -3.673883202309705e-86 -4.869638323223561e-86 -4.869671233199194e-86 0.000000000000000e0 0.000000000000000e0 -6.123724356957934e-1 368 -3.931288316311536e-1 3.022633083386632e-2 1.739516472364122e-1 1.739516499225860e-1 4.786819350411800e-1 6.458926533425952e-1 7.823151017369325e-1 7.823151149844215e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000001e0 1.000000000000001e0 -2.256641836191569e-86 -3.622445745901175e-86 -4.736766139246232e-86 -4.736766247453842e-86 0.000000000000000e0 2.886751345948129e-1 -1.020620726159659e-1 356 -4.170624445012825e-1 1.003756424114638e-1 1.851939051888314e-1 1.851952364421430e-1 4.453587376402785e-1 6.521890571898544e-1 7.985832684291553e-1 7.985878456059656e-1 1.000000000000000e0 1.000000000000000e0 1.000002182180686e0 1.000002186368188e0 -1.984452626334019e-86 -3.673875780285667e-86 -4.869647128561718e-86 -4.869684515674499e-86 0.000000000000000e0 2.886751345948129e-1 2.041241452319307e-1 351 -4.113996142765687e-1 1.016258823956846e-1 1.714192478892825e-1 1.714201657123455e-1 4.805234655475904e-1 6.047513179238615e-1 7.511143062857055e-1 8.263957778514273e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -2.271683752110924e-86 -3.286396733395347e-86 -4.481913048211009e-86 -5.096824157006150e-86 0.000000000000000e0 2.886751345948129e-1 -7.144345083117592e-1 362 -3.889599290867569e-1 5.953816037027050e-2 1.283677283222894e-1 1.613834093556277e-1 5.446552177181342e-1 6.122647383209570e-1 6.726053253762903e-1 8.297253976720377e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -2.795522168337111e-86 -3.347767553746392e-86 -3.840639126523129e-86 -5.124021024617466e-86 0.000000000000000e0 2.886751345948129e-1 -4.082482904638626e-1 363 -3.955454977129966e-1 7.092278041882611e-2 1.256604450324962e-1 1.733849864520993e-1 5.339238583533213e-1 6.238511490141669e-1 6.968841196549277e-1 8.240759152052879e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -2.707866707456070e-86 -3.442407210731545e-86 -4.038952204091657e-86 -5.077875147610865e-86 0.000000000000000e0 -5.773502691896258e-1 2.041241452319319e-1 368 -3.931286930049056e-1 3.022498637289969e-2 1.739515265949776e-1 1.739528852941288e-1 4.786830882787527e-1 6.458912892990851e-1 7.823152534647981e-1 7.823163718724175e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000001e0 1.000000000000001e0 -2.256651256020645e-86 -3.622434604175468e-86 -4.736767378583726e-86 -4.736776513916169e-86 0.000000000000000e0 -5.773502691896258e-1 5.103103630798286e-1 362 -3.889595552885761e-1 5.953662927363568e-2 1.283690057085718e-1 1.613833399493650e-1 5.446561727015261e-1 6.122637270404740e-1 6.726054194310604e-1 8.297267511848634e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -2.795529968794307e-86 -3.347759293445549e-86 -3.840639894777547e-86 -5.124032080326860e-86 0.000000000000000e0 -5.773502691896258e-1 -4.082482904638614e-1 360 -3.841397939147571e-1 5.021432337381283e-2 1.492122999343901e-1 1.492131464299945e-1 5.312487495377697e-1 5.486647435753761e-1 6.664753417593995e-1 8.762813130261380e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -2.686015990490712e-86 -2.828272617276823e-86 -3.790568439216390e-86 -5.504297192656635e-86 2.500000000000000e-1 -7.216878364870323e-1 1.020620726159665e-1 362 -3.889601381181480e-1 5.953691247180713e-2 1.283676489598345e-1 1.613842711610086e-1 5.446562801227991e-1 6.122629173215801e-1 6.726049644167588e-1 8.297255299775312e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -2.795530846228456e-86 -3.347752679532022e-86 -3.840636178147909e-86 -5.124022105309914e-86 2.500000000000000e-1 -7.216878364870323e-1 4.082482904638632e-1 363 -3.955455326397317e-1 7.092165948135523e-2 1.256604750600234e-1 1.733859402302168e-1 5.339242670766263e-1 6.238508800275985e-1 6.968841676595778e-1 8.240754212885207e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -2.707870045973444e-86 -3.442405013606202e-86 -4.038952596201324e-86 -5.077871113219655e-86 2.500000000000000e-1 -7.216878364870323e-1 -2.041241452319302e-1 360 -3.823650300034773e-1 9.167408626973199e-2 9.167524011897857e-2 1.330964866991287e-1 6.184868739391773e-1 6.184871679897092e-1 6.283304583247378e-1 7.488669237922699e-1 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -3.398590953349220e-86 -3.398593355201025e-86 -3.478994926108428e-86 -4.463556068303696e-86 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.240495301017699e-3 0.000000000000000e0 -1.084202172485504e-19 0.000000000000000e0 -1.240495301017699e-3 1.517883041479706e-18 -1.084202172485504e-19 1.626303258728257e-18 -1.240318800714828e-3

0 4.140930000000000e-1 5.436999797821045e-1 7.385599999999998e-2 1.702480316162109e-1