! Pwscf input file created with pymatgen.py
! Compound: LiGaTe2
&control
calculation = 'bands'
prefix = 'LiGaTe2'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 13.9056827274424872
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = -0.6300680413446497
celldm(5) = -0.6300680413446497
celldm(6) = 0.2601360826892996
nat = 8
ntyp = 3
ecutwfc = 103.00000000
ecutrho = 411.00000000
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
Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
Te 127.6000 Te_MT_PBE.UPF
Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
251
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.01388889 1.0
0.00000000 0.00000000 0.02777778 1.0
0.00000000 -0.00000000 0.04166667 1.0
0.00000000 0.00000000 0.05555556 1.0
0.00000000 -0.00000000 0.06944444 1.0
0.00000000 -0.00000000 0.08333333 1.0
0.00000000 -0.00000000 0.09722222 1.0
0.00000000 0.00000000 0.11111111 1.0
0.00000000 -0.00000000 0.12500000 1.0
0.00000000 -0.00000000 0.13888889 1.0
0.00000000 0.00000000 0.15277778 1.0
0.00000000 -0.00000000 0.16666667 1.0
0.00000000 0.00000000 0.18055556 1.0
0.00000000 -0.00000000 0.19444444 1.0
0.00000000 -0.00000000 0.20833333 1.0
0.00000000 0.00000000 0.22222222 1.0
0.00000000 -0.00000000 0.23611111 1.0
0.00000000 -0.00000000 0.25000000 1.0
0.00000000 0.00000000 0.26388889 1.0
0.00000000 -0.00000000 0.27777778 1.0
0.00000000 -0.00000000 0.29166667 1.0
0.00000000 0.00000000 0.30555556 1.0
0.00000000 0.00000000 0.31944444 1.0
0.00000000 -0.00000000 0.33333333 1.0
0.00000000 -0.00000000 0.34722222 1.0
0.00000000 0.00000000 0.36111111 1.0
0.00000000 -0.00000000 0.37500000 1.0
0.00000000 -0.00000000 0.38888889 1.0
0.00000000 0.00000000 0.40277778 1.0
0.00000000 -0.00000000 0.41666667 1.0
0.00000000 -0.00000000 0.43055556 1.0
0.00000000 0.00000000 0.44444444 1.0
0.00000000 -0.00000000 0.45833333 1.0
0.00000000 -0.00000000 0.47222222 1.0
0.00000000 -0.00000000 0.48611111 1.0
0.00000000 -0.00000000 0.50000000 1.0
0.00000000 -0.00000000 0.50000000 1.0
-0.01334387 0.01334387 0.50000000 1.0
-0.02668774 0.02668774 0.50000000 1.0
-0.04003160 0.04003160 0.50000000 1.0
-0.05337547 0.05337547 0.50000000 1.0
-0.06671934 0.06671934 0.50000000 1.0
-0.08006321 0.08006321 0.50000000 1.0
-0.09340707 0.09340707 0.50000000 1.0
-0.10675094 0.10675094 0.50000000 1.0
-0.12009481 0.12009481 0.50000000 1.0
-0.13343868 0.13343868 0.50000000 1.0
-0.14678254 0.14678254 0.50000000 1.0
-0.14678254 0.14678254 0.50000000 1.0
-0.15659414 0.15659414 0.49018840 1.0
-0.16640574 0.16640574 0.48037681 1.0
-0.17621733 0.17621733 0.47056521 1.0
-0.18602893 0.18602893 0.46075362 1.0
-0.19584052 0.19584052 0.45094202 1.0
-0.20565212 0.20565212 0.44113042 1.0
-0.21546372 0.21546372 0.43131883 1.0
-0.22527531 0.22527531 0.42150723 1.0
-0.23508691 0.23508691 0.41169564 1.0
-0.24489850 0.24489850 0.40188404 1.0
-0.25471010 0.25471010 0.39207244 1.0
-0.26452170 0.26452170 0.38226085 1.0
-0.27433329 0.27433329 0.37244925 1.0
-0.28414489 0.28414489 0.36263766 1.0
-0.29395648 0.29395648 0.35282606 1.0
-0.30376808 0.30376808 0.34301446 1.0
-0.31357968 0.31357968 0.33320287 1.0
-0.32339127 0.32339127 0.32339127 1.0
-0.32339127 0.32339127 0.32339127 1.0
-0.31359154 0.31359154 0.31359154 1.0
-0.30379180 0.30379180 0.30379180 1.0
-0.29399207 0.29399207 0.29399207 1.0
-0.28419233 0.28419233 0.28419233 1.0
-0.27439259 0.27439259 0.27439259 1.0
-0.26459286 0.26459286 0.26459286 1.0
-0.25479312 0.25479312 0.25479312 1.0
-0.24499339 0.24499339 0.24499339 1.0
-0.23519365 0.23519365 0.23519365 1.0
-0.22539392 0.22539392 0.22539392 1.0
-0.21559418 0.21559418 0.21559418 1.0
-0.20579445 0.20579445 0.20579445 1.0
-0.19599471 0.19599471 0.19599471 1.0
-0.18619497 0.18619497 0.18619497 1.0
-0.17639524 0.17639524 0.17639524 1.0
-0.16659550 0.16659550 0.16659550 1.0
-0.15679577 0.15679577 0.15679577 1.0
-0.14699603 0.14699603 0.14699603 1.0
-0.13719630 0.13719630 0.13719630 1.0
-0.12739656 0.12739656 0.12739656 1.0
-0.11759683 0.11759683 0.11759683 1.0
-0.10779709 0.10779709 0.10779709 1.0
-0.09799736 0.09799736 0.09799736 1.0
-0.08819762 0.08819762 0.08819762 1.0
-0.07839788 0.07839788 0.07839788 1.0
-0.06859815 0.06859815 0.06859815 1.0
-0.05879841 0.05879841 0.05879841 1.0
-0.04899868 0.04899868 0.04899868 1.0
-0.03919894 0.03919894 0.03919894 1.0
-0.02939921 0.02939921 0.02939921 1.0
-0.01959947 0.01959947 0.01959947 1.0
-0.00979974 0.00979974 0.00979974 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.01851852 0.01851852 -0.01851852 1.0
0.03703704 0.03703704 -0.03703704 1.0
0.05555556 0.05555556 -0.05555556 1.0
0.07407407 0.07407407 -0.07407407 1.0
0.09259259 0.09259259 -0.09259259 1.0
0.11111111 0.11111111 -0.11111111 1.0
0.12962963 0.12962963 -0.12962963 1.0
0.14814815 0.14814815 -0.14814815 1.0
0.16666667 0.16666667 -0.16666667 1.0
0.18518519 0.18518519 -0.18518519 1.0
0.20370370 0.20370370 -0.20370370 1.0
0.22222222 0.22222222 -0.22222222 1.0
0.24074074 0.24074074 -0.24074074 1.0
0.25925926 0.25925926 -0.25925926 1.0
0.27777778 0.27777778 -0.27777778 1.0
0.29629630 0.29629630 -0.29629630 1.0
0.31481481 0.31481481 -0.31481481 1.0
0.33333333 0.33333333 -0.33333333 1.0
0.35185185 0.35185185 -0.35185185 1.0
0.37037037 0.37037037 -0.37037037 1.0
0.38888889 0.38888889 -0.38888889 1.0
0.40740741 0.40740741 -0.40740741 1.0
0.42592593 0.42592593 -0.42592593 1.0
0.44444444 0.44444444 -0.44444444 1.0
0.46296296 0.46296296 -0.46296296 1.0
0.48148148 0.48148148 -0.48148148 1.0
0.50000000 0.50000000 -0.50000000 1.0
0.50000000 0.50000000 -0.50000000 1.0
0.49018840 0.50981160 -0.49018840 1.0
0.48037681 0.51962319 -0.48037681 1.0
0.47056521 0.52943479 -0.47056521 1.0
0.46075362 0.53924638 -0.46075362 1.0
0.45094202 0.54905798 -0.45094202 1.0
0.44113042 0.55886958 -0.44113042 1.0
0.43131883 0.56868117 -0.43131883 1.0
0.42150723 0.57849277 -0.42150723 1.0
0.41169564 0.58830436 -0.41169564 1.0
0.40188404 0.59811596 -0.40188404 1.0
0.39207244 0.60792756 -0.39207244 1.0
0.38226085 0.61773915 -0.38226085 1.0
0.37244925 0.62755075 -0.37244925 1.0
0.36263766 0.63736234 -0.36263766 1.0
0.35282606 0.64717394 -0.35282606 1.0
0.34301446 0.65698554 -0.34301446 1.0
0.33320287 0.66679713 -0.33320287 1.0
0.32339127 0.67660873 -0.32339127 1.0
0.32339127 0.67660873 -0.32339127 1.0
0.30317932 0.66557068 -0.30317932 1.0
0.28296736 0.65453264 -0.28296736 1.0
0.26275541 0.64349459 -0.26275541 1.0
0.24254345 0.63245655 -0.24254345 1.0
0.22233150 0.62141850 -0.22233150 1.0
0.20211954 0.61038046 -0.20211954 1.0
0.18190759 0.59934241 -0.18190759 1.0
0.16169564 0.58830436 -0.16169564 1.0
0.14148368 0.57726632 -0.14148368 1.0
0.12127173 0.56622827 -0.12127173 1.0
0.10105977 0.55519023 -0.10105977 1.0
0.08084782 0.54415218 -0.08084782 1.0
0.06063586 0.53311414 -0.06063586 1.0
0.04042391 0.52207609 -0.04042391 1.0
0.02021195 0.51103805 -0.02021195 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.01000000 0.49000000 0.01000000 1.0
0.02000000 0.48000000 0.02000000 1.0
0.03000000 0.47000000 0.03000000 1.0
0.04000000 0.46000000 0.04000000 1.0
0.05000000 0.45000000 0.05000000 1.0
0.06000000 0.44000000 0.06000000 1.0
0.07000000 0.43000000 0.07000000 1.0
0.08000000 0.42000000 0.08000000 1.0
0.09000000 0.41000000 0.09000000 1.0
0.10000000 0.40000000 0.10000000 1.0
0.11000000 0.39000000 0.11000000 1.0
0.12000000 0.38000000 0.12000000 1.0
0.13000000 0.37000000 0.13000000 1.0
0.14000000 0.36000000 0.14000000 1.0
0.15000000 0.35000000 0.15000000 1.0
0.16000000 0.34000000 0.16000000 1.0
0.17000000 0.33000000 0.17000000 1.0
0.18000000 0.32000000 0.18000000 1.0
0.19000000 0.31000000 0.19000000 1.0
0.20000000 0.30000000 0.20000000 1.0
0.21000000 0.29000000 0.21000000 1.0
0.22000000 0.28000000 0.22000000 1.0
0.23000000 0.27000000 0.23000000 1.0
0.24000000 0.26000000 0.24000000 1.0
0.25000000 0.25000000 0.25000000 1.0
0.25000000 0.25000000 0.25000000 1.0
0.26470588 0.26470588 0.22665985 1.0
0.27941176 0.27941176 0.20331970 1.0
0.29411765 0.29411765 0.17997955 1.0
0.30882353 0.30882353 0.15663940 1.0
0.32352941 0.32352941 0.13329925 1.0
0.33823529 0.33823529 0.10995910 1.0
0.35294118 0.35294118 0.08661895 1.0
0.36764706 0.36764706 0.06327880 1.0
0.38235294 0.38235294 0.03993865 1.0
0.39705882 0.39705882 0.01659850 1.0
0.41176471 0.41176471 -0.00674165 1.0
0.42647059 0.42647059 -0.03008180 1.0
0.44117647 0.44117647 -0.05342195 1.0
0.45588235 0.45588235 -0.07676209 1.0
0.47058824 0.47058824 -0.10010224 1.0
0.48529412 0.48529412 -0.12344239 1.0
0.50000000 0.50000000 -0.14678254 1.0
0.50000000 0.50000000 -0.14678254 1.0
0.50000000 0.50000000 -0.16091124 1.0
0.50000000 0.50000000 -0.17503994 1.0
0.50000000 0.50000000 -0.18916864 1.0
0.50000000 0.50000000 -0.20329734 1.0
0.50000000 0.50000000 -0.21742603 1.0
0.50000000 0.50000000 -0.23155473 1.0
0.50000000 0.50000000 -0.24568343 1.0
0.50000000 0.50000000 -0.25981213 1.0
0.50000000 0.50000000 -0.27394083 1.0
0.50000000 0.50000000 -0.28806953 1.0
0.50000000 0.50000000 -0.30219822 1.0
0.50000000 0.50000000 -0.31632692 1.0
0.50000000 0.50000000 -0.33045562 1.0
0.50000000 0.50000000 -0.34458432 1.0
0.50000000 0.50000000 -0.35871302 1.0
0.50000000 0.50000000 -0.37284172 1.0
0.50000000 0.50000000 -0.38697041 1.0
0.50000000 0.50000000 -0.40109911 1.0
0.50000000 0.50000000 -0.41522781 1.0
0.50000000 0.50000000 -0.42935651 1.0
0.50000000 0.50000000 -0.44348521 1.0
0.50000000 0.50000000 -0.45761391 1.0
0.50000000 0.50000000 -0.47174260 1.0
0.50000000 0.50000000 -0.48587130 1.0
0.50000000 0.50000000 -0.50000000 1.0
0.00000000 -0.00000000 0.50000000 1.0
0.01785714 0.01785714 0.48214286 1.0
0.03571429 0.03571429 0.46428571 1.0
0.05357143 0.05357143 0.44642857 1.0
0.07142857 0.07142857 0.42857143 1.0
0.08928571 0.08928571 0.41071429 1.0
0.10714286 0.10714286 0.39285714 1.0
0.12500000 0.12500000 0.37500000 1.0
0.14285714 0.14285714 0.35714286 1.0
0.16071429 0.16071429 0.33928571 1.0
0.17857143 0.17857143 0.32142857 1.0
0.19642857 0.19642857 0.30357143 1.0
0.21428571 0.21428571 0.28571429 1.0
0.23214286 0.23214286 0.26785714 1.0
0.25000000 0.25000000 0.25000000 1.0