QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 9:40:58 1 Sep 2023 8 1 1 1 1 8 scf from_scratch pwscf /usr/share/espresso/pseudo /var/www/html/data/material_modeling/Br2Cr2S2.cif-QuantumEspresso-farhie-20230901-093953/ true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 5.199610000000000e1 cr_pbe_v1.5.uspp.F.UPF 3.206000000000000e1 s_pbe_v1.4.uspp.F.UPF 7.990400000000000e1 br_pbe_v1.4.uspp.F.UPF 0.000000000000000e0 4.493267946937055e0 1.923479071714178e0 3.345249877596278e0 0.000000000000000e0 1.393895760743952e1 0.000000000000000e0 0.000000000000000e0 1.118301785880336e0 3.345249877596278e0 4.493267946937055e0 1.474413489327336e1 0.000000000000000e0 0.000000000000000e0 1.056374833084920e1 3.345249877596278e0 4.493267946937055e0 5.298688348304502e0 6.690499755192554e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 8.986535893874111e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.586243667915370e1 PBE false false false mp 0.000000000000000e0 smearing false 3.000000000000000e1 1.200000000000000e2 davidson plain 7.000000000000000e-1 5.000000000000000e-6 8 100 false false false false 0.000000000000000e0 false 20 20 38 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.666666666666700e-1 0.000000000000000e0 0.000000000000000e0 3.333333333333300e-1 0.000000000000000e0 0.000000000000000e0 5.000000000000000e-1 0.000000000000000e0 0.000000000000000e0 5.000000000000000e-1 1.861256616065289e-1 0.000000000000000e0 5.000000000000000e-1 3.722513232130579e-1 0.000000000000000e0 3.750000000000000e-1 3.722513232130579e-1 0.000000000000000e0 2.500000000000000e-1 3.722513232130579e-1 0.000000000000000e0 1.250000000000000e-1 3.722513232130579e-1 0.000000000000000e0 0.000000000000000e0 3.722513232130579e-1 0.000000000000000e0 0.000000000000000e0 2.481675488087028e-1 0.000000000000000e0 0.000000000000000e0 1.240837744043551e-1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 2.108912990645744e-1 1.250000000000000e-1 0.000000000000000e0 2.108912990645744e-1 2.500000000000000e-1 0.000000000000000e0 2.108912990645744e-1 3.750000000000000e-1 0.000000000000000e0 2.108912990645744e-1 5.000000000000000e-1 0.000000000000000e0 2.108912990645744e-1 5.000000000000000e-1 1.240837744043551e-1 2.108912990645744e-1 5.000000000000000e-1 2.481675488087028e-1 2.108912990645744e-1 5.000000000000000e-1 3.722513232130579e-1 2.108912990645744e-1 4.000000000000000e-1 3.722513232130579e-1 2.108912990645744e-1 3.000000000000000e-1 3.722513232130579e-1 2.108912990645744e-1 2.000000000000000e-1 3.722513232130579e-1 2.108912990645744e-1 1.000000000000000e-1 3.722513232130579e-1 2.108912990645744e-1 0.000000000000000e0 3.722513232130579e-1 2.108912990645744e-1 0.000000000000000e0 2.791884924097934e-1 2.108912990645744e-1 0.000000000000000e0 1.861256616065289e-1 2.108912990645744e-1 0.000000000000000e0 9.306283080326448e-2 2.108912990645744e-1 0.000000000000000e0 0.000000000000000e0 2.108912990645744e-1 0.000000000000000e0 3.722513232130579e-1 0.000000000000000e0 0.000000000000000e0 3.722513232130579e-1 1.054456495322872e-1 0.000000000000000e0 3.722513232130579e-1 2.108912990645744e-1 5.000000000000000e-1 0.000000000000000e0 2.108912990645744e-1 5.000000000000000e-1 0.000000000000000e0 0.000000000000000e0 5.000000000000000e-1 3.722513232130579e-1 0.000000000000000e0 5.000000000000000e-1 3.722513232130579e-1 1.054456495322872e-1 5.000000000000000e-1 3.722513232130579e-1 2.108912990645744e-1 none 1.000000000000000e2 false false none 0.000000000000000e0 3.279202000000000e2 0.000000000000000e0 false false false false false false false false false

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