ndtset 20 jdtset 1 2 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 acell 14.7777 14.7777 13.9084 Bohr rprim 1 0 0 -0.5 0.8660254038 0 0 0 1 natom 36 ntypat 2 typat 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 znucl 8 1 xcart # in Bohr! 4.9001 -1.1314e-05 0.78379 9.8218 -2.826e-06 12.9535 -2.45 4.2436 0.7838 4.9388 8.5543 0.7838 9.878 6.929e-06 7.7338 -4.939 8.5546 7.7338 2.4498 4.2433 7.7338 -4.9109 8.506 12.9535 2.4779 4.2919 12.9535 4.9568 -1.2413e-05 6.0006 -2.4784 4.2927 6.0006 4.9105 8.5051 6.0006 4.95 -1.4188e-05 2.6622 6.6909 -5.657e-06 0.21297 10.7411 1.505 13.6021 -2.475 4.2868 2.6622 4.9138 8.511 2.6622 9.8286 -2.03e-06 9.6122 -4.9143 8.5119 9.6122 2.4745 4.286 9.6122 -3.3455 5.7945 0.21296 4.0434 7.0034 0.21297 8.0867 -1.159e-06 7.1639 -4.0434 7.0033 7.1639 3.3455 5.7945 7.1639 8.1038 8.5496 13.6021 3.3217 2.7433 13.6021 -3.352 11.2926 6.6479 -0.71482 4.2486 6.6479 4.0669 10.0546 6.6478 11.4557 2.7433 6.6479 4.0368 1.5052 6.6479 6.6741 8.5493 6.6478 -4.0672 10.0546 13.6021 3.3523 11.2929 13.6021 0.71491 4.2483 13.6021 ecut 85 Ry ngkpt 2 2 2 nshiftk 1 shiftk 0. 0. 0. istwfk *1 autoparal 1 iscf1 7 occopt1 1 diemac1 9 getwfk1 0 diemix1 0.8 toldfe1 1.0d-8 Ry nband1 58 iscf2 -2 getden2 1 nband2 2100 tolwfr2 1.0d-15 nbdbuf2 100 nstep2 100 getwfk2 0 # common ppmodel 0 nfreqre 8 nfreqim 4 nband 2000 ecuteps 12 Ry ecutwfn 85 Ry ecutsigx 85 Ry rhoqpmix 0.2 awtr 1 gwmem 00 symchi 1 gwpara 2 inclvkb 2 ## gwcalctyp 29 icutcoul 7 gwgamma -6 nkptgw 8 kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 bdgw 1 600 1 600 1 600 1 600 1 600 1 600 1 600 1 600 getwfk 2 optdriver40 3 optdriver41 4 getqps41 0 getscr41 40 optdriver42 3 getqps42 41 optdriver43 4 getqps43 41 getscr43 42 optdriver44 3 getqps44 43 optdriver45 4 getqps45 43 getscr45 44 optdriver46 3 getqps46 45 optdriver47 4 getqps47 45 getscr47 46 optdriver48 3 getqps48 47 optdriver49 4 getqps49 47 getscr49 48 optdriver50 3 getqps50 49 optdriver51 4 getqps51 49 getscr51 50 optdriver52 3 getqps52 51 optdriver53 4 getqps53 51 getscr53 52 optdriver54 3 getqps54 53 optdriver55 4 getqps55 53 getscr55 54 optdriver56 3 getqps56 55 optdriver57 4 getqps57 55 getscr57 56