QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 7:10:48 5 Sep 2023 8 1 1 1 1 8 scf from_scratch pwscf /usr/share/espresso/pseudo /var/www/html/data/material_modeling/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-QuantumEspresso-farhie-20230904-215611/ true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 6.354600000000000e1 Cu.paw.z_11.ld1.psl.v1.0.0-low.upf 2.072000000000000e2 Pb.pbe-dn-kjpaw_psl.0.2.2.UPF 3.097376199800000e1 P.pbe-n-rrkjus_psl.1.0.0.UPF 1.599900000000000e1 O.pbe-n-kjpaw_psl.0.1.UPF 9.095210508568623e0 5.251017657692271e0 1.343299635800643e1 -6.931299662434510e0 1.222338862734145e1 3.615049755327918e0 1.597148469825023e1 3.766120035477706e0 1.032357085271646e1 1.975005211990460e0 3.638834094563772e0 3.615049755327918e0 6.942941416979246e0 1.194865263606187e1 1.032357085271646e1 4.956294452333776e0 1.564419828864756e1 3.615049755327918e0 4.370932556700709e0 3.843783364232681e-2 1.032357085271646e1 -9.095043967950122e-5 1.050219284748963e1 1.364967298511277e-1 -9.095043967950122e-5 1.050219284748963e1 6.831654511030466e0 9.095210508568623e0 5.251017657692271e0 6.716429998818475e0 6.013511149260943e0 9.366858966473115e0 3.136424858447340e0 3.436136169010696e0 6.199203398049058e0 1.045024963596491e1 7.071546406759267e0 5.244243776606420e-1 3.136424858447340e0 2.008384301520523e0 1.562939027076896e1 1.045024963596491e1 1.420030111590998e1 5.861927161048149e0 3.136424858447340e0 -5.444520468641495e0 9.677827341734769e0 1.045024963596491e1 3.157916461951189e0 9.993994276653417e0 3.478416665107309e0 6.020059635153007e0 4.791496507329328e0 1.059329166355115e1 -1.138890869982064e0 1.349104947663484e1 3.478416665107309e0 1.103065195010821e1 2.817776763015829e0 1.059329166355115e1 -2.019025589890426e0 8.021377257264531e0 3.478416665107309e0 1.023464708685795e1 8.143937234836747e0 1.059329166355115e1 7.230529097371432e0 1.130875722536916e1 1.279742067585248e0 1.614747526526857e0 5.340653425489337e0 1.257024430029606e1 4.781304351112328e0 6.074437970438642e-1 1.279742067585248e0 3.662604646546793e0 1.448129628905105e1 1.257024430029606e1 1.527352522344643e1 3.837009482768883e0 1.279742067585248e0 -5.277352170994951e0 1.168447129601239e1 1.257024430029606e1 2.033759684517621e0 5.674779020388415e0 7.929764566466162e0 7.380143813895028e0 9.713429597485449e0 5.728908203032395e0 3.163646387650041e0 1.467726622778488e1 7.929764566466162e0 6.088091129250358e0 1.534677767423480e0 5.728908203032395e0 -5.197678923675674e0 1.115453329448458e1 7.929764566466162e0 1.381712372897377e1 4.505103140272976e0 5.728908203032395e0 6.356670009957396e0 6.642656273692666e0 2.162811820348388e0 3.799759049088334e0 9.122999267791469e0 1.065738103720753e1 9.259286465187843e0 2.183552508106410e0 2.162811820348388e0 -7.055084230912475e-1 1.448239901378669e1 1.065738103720753e1 1.166967505037166e1 6.926844191277738e0 2.162811820348388e0 -3.094250623918388e0 7.901022728974623e0 1.065738103720753e1 0.000000000000000e0 0.000000000000000e0 4.813384682332623e0 1.819023911399022e1 0.000000000000000e0 0.000000000000000e0 -9.095119555976261e0 1.575321050527843e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.363603694816460e1 PBE false false false mp 0.000000000000000e0 smearing false 2.050000000000000e2 8.200000000000001e2 davidson plain 7.000000000000000e-1 5.000000000000000e-6 8 100 false false false false 0.000000000000000e0 false 20 20 17 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 5.000000000000000e-1 2.886751101602037e-1 0.000000000000000e0 3.333333333333300e-1 5.773502203635187e-1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 3.334957066913530e-1 0.000000000000000e0 0.000000000000000e0 6.669914133827060e-1 5.000000000000000e-1 2.886751101602037e-1 6.669914133827060e-1 3.333333333333300e-1 5.773502203635187e-1 6.669914133827060e-1 1.666666666666700e-1 2.886751101817680e-1 6.669914133827060e-1 0.000000000000000e0 0.000000000000000e0 6.669914133827060e-1 5.000000000000000e-1 2.886751101602037e-1 6.669914133827060e-1 5.000000000000000e-1 2.886751101602037e-1 4.446609422551329e-1 5.000000000000000e-1 2.886751101602037e-1 2.223304711275731e-1 5.000000000000000e-1 2.886751101602037e-1 0.000000000000000e0 3.333333333333300e-1 5.773502203635187e-1 0.000000000000000e0 3.333333333333300e-1 5.773502203635187e-1 3.334957066913530e-1 3.333333333333300e-1 5.773502203635187e-1 6.669914133827060e-1 none 1.000000000000000e2 false false none 0.000000000000000e0 2.514163571987996e3 0.000000000000000e0 false false false false false false false false false

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