ndtset 2 jdtset 1 2 getwfk -1 pawprtvol 3 nline1 5 nnsclo1 5 nline2 10 nnsclo2 10 prtvol 4 nstep1 90 nstep2 2 tolvrs 1.0d-7 #nbdbuf 10 tsmear 1200 K istwfk *1 # DFT+U usepawu 1 dmatpuopt 1 lpawu 2 -1 -1 -1 upawu1 0.0 0.0 0.0 0.0 eV f4of2_sla3 0.0 0.0 0.0 0.0 upawu2 2.8 0.0 0.0 0.0 eV jpawu2 1.05 0.0 0.0 0.0 eV # == LDA+DMFT usedmft1 0 usedmft2 1 dmftbandi 1 dmftbandf 132 dmft_nwlo 100 dmft_nwli 80000 dmft_iter 1 dmftcheck 0 dmft_rslf 1 dmft_mxsf 0.7 dmft_dc 1 dmftctqmc_gmove 0 #dmftctqmc_grnns dmftctqmc_order 50 # == CTQMC dmft_solv 5 # CTQMC dmftqmc_l 50 dmftqmc_n 1.d6 dmftqmc_therm 10000 #dmftctqmc_gmove 0 ecut 20. acell 3*43.6789533309 nstep 200 rprim 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.866025403784439 0.000000000000000 0.000000000000000 0.000000000000000 1.297919905968299 natom 57 ntypat 4 typat 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 znucl 25 7 6 1 xred 0.498820000000000 0.500000000000000 0.887727000000000 0.443224000000000 0.596580000000000 0.887625000000000 0.528220000000000 0.629292000000000 0.887507000000000 0.578739000000000 0.508086000000000 0.887464000000000 0.665298000000000 0.390659000000000 0.887139000000000 0.554381000000000 0.403084000000000 0.887519000000000 0.469343000000000 0.370380000000000 0.887612000000000 0.332354000000000 0.608970000000000 0.887438000000000 0.418800000000000 0.491530000000000 0.887591000000000 0.373484000000000 0.632905000000000 0.887518000000000 0.351001000000000 0.704026000000000 0.887474000000000 0.287321000000000 0.760454000000000 0.887327000000000 0.282921000000000 0.822978000000000 0.887278000000000 0.340652000000000 0.828880000000000 0.887347000000000 0.404379000000000 0.772383000000000 0.887510000000000 0.408739000000000 0.709950000000000 0.887577000000000 0.465801000000000 0.642435000000000 0.887618000000000 0.580092000000000 0.567635000000000 0.887387000000000 0.648756000000000 0.552705000000000 0.887099000000000 0.677147000000000 0.593834000000000 0.886922000000000 0.746566000000000 0.562997000000000 0.886735000000000 0.786977000000000 0.492698000000000 0.886699000000000 0.758943000000000 0.451580000000000 0.886825000000000 0.689193000000000 0.482347000000000 0.887028000000000 0.644496000000000 0.455550000000000 0.887227000000000 0.624124000000000 0.366760000000000 0.887281000000000 0.646571000000000 0.295662000000000 0.887121000000000 0.710272000000000 0.239290000000000 0.886906000000000 0.714762000000000 0.176731000000000 0.886753000000000 0.588840000000000 0.289712000000000 0.887200000000000 0.657046000000000 0.170792000000000 0.886773000000000 0.593289000000000 0.227239000000000 0.886989000000000 0.531774000000000 0.357239000000000 0.887461000000000 0.417409000000000 0.432002000000000 0.887700000000000 0.348691000000000 0.446969000000000 0.887779000000000 0.320091000000000 0.406004000000000 0.887998000000000 0.250640000000000 0.437043000000000 0.888014000000000 0.210361000000000 0.507344000000000 0.887756000000000 0.238580000000000 0.548284000000000 0.887538000000000 0.308335000000000 0.517353000000000 0.887597000000000 0.353094000000000 0.544092000000000 0.887514000000000 0.233903000000000 0.868117000000000 0.887165000000000 0.335368000000000 0.878500000000000 0.887271000000000 0.449442000000000 0.776324000000000 0.887590000000000 0.645501000000000 0.648042000000000 0.886934000000000 0.770413000000000 0.593511000000000 0.886613000000000 0.841195000000000 0.470396000000000 0.886548000000000 0.789749000000000 0.397299000000000 0.886761000000000 0.754652000000000 0.244436000000000 0.886835000000000 0.763784000000000 0.131601000000000 0.886586000000000 0.662379000000000 0.121157000000000 0.886599000000000 0.548289000000000 0.223177000000000 0.886972000000000 0.351508000000000 0.351772000000000 0.888160000000000 0.226592000000000 0.406712000000000 0.888215000000000 0.242857000000000 0.755451000000000 0.887230000000000 0.156138000000000 0.529772000000000 0.887701000000000 0.207910000000000 0.602570000000000 0.887350000000000 nband 132 pawecutdg 25.0 #usepawu 1 #lpawu 2 -1 -1 -1 #upawu 4.0 0.0 0.0 0.0 eV #jpawu 0.9 0.0 0.0 0.0 eV #kptopt 0 AUTOPARAL = 1 kptopt 0 nkpt 1 #npkpt 1 #npfft 1 #npband 6 #bandpp 22 #toldfe 1.0d-7 #npkpt 1 #npfft 1 #npband 6 #bandpp 22 nsppol = 2 nspinor = 1 nspden = 2 ecutsm 0.5 pawovlp 10 occopt 3 spinat 0.0 0.0 3.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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