! Pwscf input file created with ciftopw.py ! Compound: Ag2GeS3 &control calculation = 'bands' prefix = 'Ag2GeS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9945260178349411 celldm(2) = 1.0000000000000002 celldm(3) = 0.9225747563059964 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4701040322941448 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 184.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 290 0.00000000 0.00000000 0.00000000 1.0 0.01097135 0.01097135 0.00000000 1.0 0.02194271 0.02194271 0.00000000 1.0 0.03291406 0.03291406 0.00000000 1.0 0.04388542 0.04388542 0.00000000 1.0 0.05485677 0.05485677 0.00000000 1.0 0.06582813 0.06582813 0.00000000 1.0 0.07679948 0.07679948 0.00000000 1.0 0.08777083 0.08777083 0.00000000 1.0 0.09874219 0.09874219 0.00000000 1.0 0.10971354 0.10971354 0.00000000 1.0 0.12068490 0.12068490 0.00000000 1.0 0.13165625 0.13165625 0.00000000 1.0 0.14262761 0.14262761 0.00000000 1.0 0.15359896 0.15359896 0.00000000 1.0 0.16457032 0.16457032 0.00000000 1.0 0.17554167 0.17554167 0.00000000 1.0 0.18651302 0.18651302 0.00000000 1.0 0.19748438 0.19748438 0.00000000 1.0 0.20845573 0.20845573 0.00000000 1.0 0.21942709 0.21942709 0.00000000 1.0 0.23039844 0.23039844 0.00000000 1.0 0.24136980 0.24136980 0.00000000 1.0 0.25234115 0.25234115 0.00000000 1.0 0.26331250 0.26331250 0.00000000 1.0 0.27428386 0.27428386 0.00000000 1.0 0.28525521 0.28525521 0.00000000 1.0 0.29622657 0.29622657 0.00000000 1.0 0.30719792 0.30719792 0.00000000 1.0 0.31816928 0.31816928 0.00000000 1.0 0.32914063 0.32914063 0.00000000 1.0 0.34011198 0.34011198 0.00000000 1.0 0.34011198 0.34011198 0.00000000 1.0 0.31885499 0.35010499 0.00000000 1.0 0.29759799 0.36009799 0.00000000 1.0 0.27634099 0.37009099 0.00000000 1.0 0.25508399 0.38008399 0.00000000 1.0 0.23382699 0.39007699 0.00000000 1.0 0.21256999 0.40006999 0.00000000 1.0 0.19131299 0.41006299 0.00000000 1.0 0.17005599 0.42005599 0.00000000 1.0 0.14879899 0.43004899 0.00000000 1.0 0.12754199 0.44004199 0.00000000 1.0 0.10628500 0.45003500 0.00000000 1.0 0.08502800 0.46002800 0.00000000 1.0 0.06377100 0.47002100 0.00000000 1.0 0.04251400 0.48001400 0.00000000 1.0 0.02125700 0.49000700 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02000000 1.0 0.00000000 0.50000000 0.04000000 1.0 0.00000000 0.50000000 0.06000000 1.0 0.00000000 0.50000000 0.08000000 1.0 0.00000000 0.50000000 0.10000000 1.0 0.00000000 0.50000000 0.12000000 1.0 0.00000000 0.50000000 0.14000000 1.0 0.00000000 0.50000000 0.16000000 1.0 0.00000000 0.50000000 0.18000000 1.0 0.00000000 0.50000000 0.20000000 1.0 0.00000000 0.50000000 0.22000000 1.0 0.00000000 0.50000000 0.24000000 1.0 0.00000000 0.50000000 0.26000000 1.0 0.00000000 0.50000000 0.28000000 1.0 0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.32000000 1.0 0.00000000 0.50000000 0.34000000 1.0 0.00000000 0.50000000 0.36000000 1.0 0.00000000 0.50000000 0.38000000 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.42000000 1.0 0.00000000 0.50000000 0.44000000 1.0 0.00000000 0.50000000 0.46000000 1.0 0.00000000 0.50000000 0.48000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02125700 0.49000700 0.50000000 1.0 0.04251400 0.48001400 0.50000000 1.0 0.06377100 0.47002100 0.50000000 1.0 0.08502800 0.46002800 0.50000000 1.0 0.10628500 0.45003500 0.50000000 1.0 0.12754199 0.44004199 0.50000000 1.0 0.14879899 0.43004899 0.50000000 1.0 0.17005599 0.42005599 0.50000000 1.0 0.19131299 0.41006299 0.50000000 1.0 0.21256999 0.40006999 0.50000000 1.0 0.23382699 0.39007699 0.50000000 1.0 0.25508399 0.38008399 0.50000000 1.0 0.27634099 0.37009099 0.50000000 1.0 0.29759799 0.36009799 0.50000000 1.0 0.31885499 0.35010499 0.50000000 1.0 0.34011198 0.34011198 0.50000000 1.0 0.34011198 0.34011198 0.50000000 1.0 0.32914063 0.32914063 0.50000000 1.0 0.31816928 0.31816928 0.50000000 1.0 0.30719792 0.30719792 0.50000000 1.0 0.29622657 0.29622657 0.50000000 1.0 0.28525521 0.28525521 0.50000000 1.0 0.27428386 0.27428386 0.50000000 1.0 0.26331250 0.26331250 0.50000000 1.0 0.25234115 0.25234115 0.50000000 1.0 0.24136980 0.24136980 0.50000000 1.0 0.23039844 0.23039844 0.50000000 1.0 0.21942709 0.21942709 0.50000000 1.0 0.20845573 0.20845573 0.50000000 1.0 0.19748438 0.19748438 0.50000000 1.0 0.18651302 0.18651302 0.50000000 1.0 0.17554167 0.17554167 0.50000000 1.0 0.16457032 0.16457032 0.50000000 1.0 0.15359896 0.15359896 0.50000000 1.0 0.14262761 0.14262761 0.50000000 1.0 0.13165625 0.13165625 0.50000000 1.0 0.12068490 0.12068490 0.50000000 1.0 0.10971354 0.10971354 0.50000000 1.0 0.09874219 0.09874219 0.50000000 1.0 0.08777083 0.08777083 0.50000000 1.0 0.07679948 0.07679948 0.50000000 1.0 0.06582813 0.06582813 0.50000000 1.0 0.05485677 0.05485677 0.50000000 1.0 0.04388542 0.04388542 0.50000000 1.0 0.03291406 0.03291406 0.50000000 1.0 0.02194271 0.02194271 0.50000000 1.0 0.01097135 0.01097135 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48000000 1.0 -0.00000000 -0.00000000 0.46000000 1.0 -0.00000000 0.00000000 0.44000000 1.0 -0.00000000 0.00000000 0.42000000 1.0 -0.00000000 -0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.38000000 1.0 -0.00000000 0.00000000 0.36000000 1.0 -0.00000000 -0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.32000000 1.0 0.00000000 -0.00000000 0.30000000 1.0 -0.00000000 -0.00000000 0.28000000 1.0 -0.00000000 0.00000000 0.26000000 1.0 -0.00000000 -0.00000000 0.24000000 1.0 -0.00000000 -0.00000000 0.22000000 1.0 0.00000000 -0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.18000000 1.0 -0.00000000 -0.00000000 0.16000000 1.0 -0.00000000 0.00000000 0.14000000 1.0 -0.00000000 0.00000000 0.12000000 1.0 0.00000000 -0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.08000000 1.0 0.00000000 -0.00000000 0.06000000 1.0 0.00000000 -0.00000000 0.04000000 1.0 -0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01851852 0.01851852 0.00000000 1.0 -0.03703704 0.03703704 0.00000000 1.0 -0.05555556 0.05555556 0.00000000 1.0 -0.07407407 0.07407407 0.00000000 1.0 -0.09259259 0.09259259 0.00000000 1.0 -0.11111111 0.11111111 0.00000000 1.0 -0.12962963 0.12962963 0.00000000 1.0 -0.14814815 0.14814815 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.18518519 0.18518519 0.00000000 1.0 -0.20370370 0.20370370 0.00000000 1.0 -0.22222222 0.22222222 0.00000000 1.0 -0.24074074 0.24074074 0.00000000 1.0 -0.25925926 0.25925926 0.00000000 1.0 -0.27777778 0.27777778 0.00000000 1.0 -0.29629630 0.29629630 0.00000000 1.0 -0.31481481 0.31481481 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.35185185 0.35185185 0.00000000 1.0 -0.37037037 0.37037037 0.00000000 1.0 -0.38888889 0.38888889 0.00000000 1.0 -0.40740741 0.40740741 0.00000000 1.0 -0.42592593 0.42592593 0.00000000 1.0 -0.44444444 0.44444444 0.00000000 1.0 -0.46296296 0.46296296 0.00000000 1.0 -0.48148148 0.48148148 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48934080 0.51065920 0.00000000 1.0 -0.47868160 0.52131840 0.00000000 1.0 -0.46802240 0.53197760 0.00000000 1.0 -0.45736320 0.54263680 0.00000000 1.0 -0.44670399 0.55329601 0.00000000 1.0 -0.43604479 0.56395521 0.00000000 1.0 -0.42538559 0.57461441 0.00000000 1.0 -0.41472639 0.58527361 0.00000000 1.0 -0.40406719 0.59593281 0.00000000 1.0 -0.39340799 0.60659201 0.00000000 1.0 -0.38274879 0.61725121 0.00000000 1.0 -0.37208959 0.62791041 0.00000000 1.0 -0.36143039 0.63856961 0.00000000 1.0 -0.35077119 0.64922881 0.00000000 1.0 -0.34011198 0.65988802 0.00000000 1.0 -0.34011198 0.65988802 0.00000000 1.0 -0.34011198 0.65988802 0.02000000 1.0 -0.34011198 0.65988802 0.04000000 1.0 -0.34011198 0.65988802 0.06000000 1.0 -0.34011198 0.65988802 0.08000000 1.0 -0.34011198 0.65988802 0.10000000 1.0 -0.34011198 0.65988802 0.12000000 1.0 -0.34011198 0.65988802 0.14000000 1.0 -0.34011198 0.65988802 0.16000000 1.0 -0.34011198 0.65988802 0.18000000 1.0 -0.34011198 0.65988802 0.20000000 1.0 -0.34011198 0.65988802 0.22000000 1.0 -0.34011198 0.65988802 0.24000000 1.0 -0.34011198 0.65988802 0.26000000 1.0 -0.34011198 0.65988802 0.28000000 1.0 -0.34011198 0.65988802 0.30000000 1.0 -0.34011198 0.65988802 0.32000000 1.0 -0.34011198 0.65988802 0.34000000 1.0 -0.34011198 0.65988802 0.36000000 1.0 -0.34011198 0.65988802 0.38000000 1.0 -0.34011198 0.65988802 0.40000000 1.0 -0.34011198 0.65988802 0.42000000 1.0 -0.34011198 0.65988802 0.44000000 1.0 -0.34011198 0.65988802 0.46000000 1.0 -0.34011198 0.65988802 0.48000000 1.0 -0.34011198 0.65988802 0.50000000 1.0 -0.34011198 0.65988802 0.50000000 1.0 -0.35077119 0.64922881 0.50000000 1.0 -0.36143039 0.63856961 0.50000000 1.0 -0.37208959 0.62791041 0.50000000 1.0 -0.38274879 0.61725121 0.50000000 1.0 -0.39340799 0.60659201 0.50000000 1.0 -0.40406719 0.59593281 0.50000000 1.0 -0.41472639 0.58527361 0.50000000 1.0 -0.42538559 0.57461441 0.50000000 1.0 -0.43604479 0.56395521 0.50000000 1.0 -0.44670399 0.55329601 0.50000000 1.0 -0.45736320 0.54263680 0.50000000 1.0 -0.46802240 0.53197760 0.50000000 1.0 -0.47868160 0.52131840 0.50000000 1.0 -0.48934080 0.51065920 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48000000 1.0 -0.50000000 0.50000000 0.46000000 1.0 -0.50000000 0.50000000 0.44000000 1.0 -0.50000000 0.50000000 0.42000000 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.38000000 1.0 -0.50000000 0.50000000 0.36000000 1.0 -0.50000000 0.50000000 0.34000000 1.0 -0.50000000 0.50000000 0.32000000 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.28000000 1.0 -0.50000000 0.50000000 0.26000000 1.0 -0.50000000 0.50000000 0.24000000 1.0 -0.50000000 0.50000000 0.22000000 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.18000000 1.0 -0.50000000 0.50000000 0.16000000 1.0 -0.50000000 0.50000000 0.14000000 1.0 -0.50000000 0.50000000 0.12000000 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.08000000 1.0 -0.50000000 0.50000000 0.06000000 1.0 -0.50000000 0.50000000 0.04000000 1.0 -0.50000000 0.50000000 0.02000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01851852 0.01851852 0.50000000 1.0 -0.03703704 0.03703704 0.50000000 1.0 -0.05555556 0.05555556 0.50000000 1.0 -0.07407407 0.07407407 0.50000000 1.0 -0.09259259 0.09259259 0.50000000 1.0 -0.11111111 0.11111111 0.50000000 1.0 -0.12962963 0.12962963 0.50000000 1.0 -0.14814815 0.14814815 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18518519 0.18518519 0.50000000 1.0 -0.20370370 0.20370370 0.50000000 1.0 -0.22222222 0.22222222 0.50000000 1.0 -0.24074074 0.24074074 0.50000000 1.0 -0.25925926 0.25925926 0.50000000 1.0 -0.27777778 0.27777778 0.50000000 1.0 -0.29629630 0.29629630 0.50000000 1.0 -0.31481481 0.31481481 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.35185185 0.35185185 0.50000000 1.0 -0.37037037 0.37037037 0.50000000 1.0 -0.38888889 0.38888889 0.50000000 1.0 -0.40740741 0.40740741 0.50000000 1.0 -0.42592593 0.42592593 0.50000000 1.0 -0.44444444 0.44444444 0.50000000 1.0 -0.46296296 0.46296296 0.50000000 1.0 -0.48148148 0.48148148 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0