! Pwscf input file created with ciftopw.py ! Compound: CsGaS2 &control calculation = 'bands' prefix = 'CsGaS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5095674663345271 celldm(2) = 1.0000000000000000 celldm(3) = 0.8259947620715840 celldm(4) = 0.2029912427613620 celldm(5) = 0.2029912427613620 celldm(6) = -0.4602053483536659 nat = 8 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 265 0.00000000 0.00000000 0.00000000 1.0 0.01104573 0.01104573 0.00185203 1.0 0.02209146 0.02209146 0.00370407 1.0 0.03313719 0.03313719 0.00555610 1.0 0.04418292 0.04418292 0.00740814 1.0 0.05522864 0.05522864 0.00926017 1.0 0.06627437 0.06627437 0.01111220 1.0 0.07732010 0.07732010 0.01296424 1.0 0.08836583 0.08836583 0.01481627 1.0 0.09941156 0.09941156 0.01666831 1.0 0.11045729 0.11045729 0.01852034 1.0 0.12150302 0.12150302 0.02037237 1.0 0.13254875 0.13254875 0.02222441 1.0 0.14359447 0.14359447 0.02407644 1.0 0.15464020 0.15464020 0.02592848 1.0 0.16568593 0.16568593 0.02778051 1.0 0.17673166 0.17673166 0.02963255 1.0 0.18777739 0.18777739 0.03148458 1.0 0.19882312 0.19882312 0.03333661 1.0 0.20986885 0.20986885 0.03518865 1.0 0.22091458 0.22091458 0.03704068 1.0 0.23196030 0.23196030 0.03889272 1.0 0.24300603 0.24300603 0.04074475 1.0 0.25405176 0.25405176 0.04259678 1.0 0.26509749 0.26509749 0.04444882 1.0 0.27614322 0.27614322 0.04630085 1.0 0.28718895 0.28718895 0.04815289 1.0 0.29823468 0.29823468 0.05000492 1.0 0.30928041 0.30928041 0.05185695 1.0 0.32032613 0.32032613 0.05370899 1.0 0.33137186 0.33137186 0.05556102 1.0 0.34241759 0.34241759 0.05741306 1.0 0.34241759 0.34241759 0.05741306 1.0 0.34696177 0.34696177 0.07590384 1.0 0.35150595 0.35150595 0.09439463 1.0 0.35605013 0.35605013 0.11288541 1.0 0.36059431 0.36059431 0.13137620 1.0 0.36513848 0.36513848 0.14986699 1.0 0.36968266 0.36968266 0.16835777 1.0 0.37422684 0.37422684 0.18684856 1.0 0.37877102 0.37877102 0.20533934 1.0 0.38331520 0.38331520 0.22383013 1.0 0.38785938 0.38785938 0.24232091 1.0 0.39240356 0.39240356 0.26081170 1.0 0.39694773 0.39694773 0.27930249 1.0 0.40149191 0.40149191 0.29779327 1.0 0.40603609 0.40603609 0.31628406 1.0 0.41058027 0.41058027 0.33477484 1.0 0.41512445 0.41512445 0.35326563 1.0 0.41966863 0.41966863 0.37175642 1.0 0.42421280 0.42421280 0.39024720 1.0 0.42875698 0.42875698 0.40873799 1.0 0.43330116 0.43330116 0.42722877 1.0 0.43784534 0.43784534 0.44571956 1.0 0.44238952 0.44238952 0.46421034 1.0 0.44238952 0.44238952 0.46421034 1.0 0.43439176 0.43439176 0.47166656 1.0 0.42639401 0.42639401 0.47912278 1.0 0.41839626 0.41839626 0.48657900 1.0 0.41039850 0.41039850 0.49403521 1.0 0.40240075 0.40240075 0.50149143 1.0 0.39440299 0.39440299 0.50894765 1.0 0.38640524 0.38640524 0.51640386 1.0 0.37840749 0.37840749 0.52386008 1.0 0.37040973 0.37040973 0.53131630 1.0 0.36241198 0.36241198 0.53877251 1.0 0.35441422 0.35441422 0.54622873 1.0 0.34641647 0.34641647 0.55368495 1.0 0.33841872 0.33841872 0.56114116 1.0 0.33042096 0.33042096 0.56859738 1.0 0.32242321 0.32242321 0.57605360 1.0 0.31442545 0.31442545 0.58350982 1.0 0.30642770 0.30642770 0.59096603 1.0 0.29842995 0.29842995 0.59842225 1.0 0.29043219 0.29043219 0.60587847 1.0 0.28243444 0.28243444 0.61333468 1.0 0.27443668 0.27443668 0.62079090 1.0 0.26643893 0.26643893 0.62824712 1.0 0.25844117 0.25844117 0.63570333 1.0 0.25044342 0.25044342 0.64315955 1.0 0.24244567 0.24244567 0.65061577 1.0 0.24244567 0.24244567 0.65061577 1.0 0.23090063 0.23090063 0.64344359 1.0 0.21935560 0.21935560 0.63627141 1.0 0.20781057 0.20781057 0.62909923 1.0 0.19626554 0.19626554 0.62192705 1.0 0.18472051 0.18472051 0.61475487 1.0 0.17317548 0.17317548 0.60758269 1.0 0.16163044 0.16163044 0.60041051 1.0 0.15008541 0.15008541 0.59323833 1.0 0.13854038 0.13854038 0.58606615 1.0 0.12699535 0.12699535 0.57889397 1.0 0.11545032 0.11545032 0.57172179 1.0 0.10390529 0.10390529 0.56454961 1.0 0.09236025 0.09236025 0.55737744 1.0 0.08081522 0.08081522 0.55020526 1.0 0.06927019 0.06927019 0.54303308 1.0 0.05772516 0.05772516 0.53586090 1.0 0.04618013 0.04618013 0.52868872 1.0 0.03463510 0.03463510 0.52151654 1.0 0.02309006 0.02309006 0.51434436 1.0 0.01154503 0.01154503 0.50717218 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01923077 -0.01923077 0.50000000 1.0 0.03846154 -0.03846154 0.50000000 1.0 0.05769231 -0.05769231 0.50000000 1.0 0.07692308 -0.07692308 0.50000000 1.0 0.09615385 -0.09615385 0.50000000 1.0 0.11538462 -0.11538462 0.50000000 1.0 0.13461538 -0.13461538 0.50000000 1.0 0.15384615 -0.15384615 0.50000000 1.0 0.17307692 -0.17307692 0.50000000 1.0 0.19230769 -0.19230769 0.50000000 1.0 0.21153846 -0.21153846 0.50000000 1.0 0.23076923 -0.23076923 0.50000000 1.0 0.25000000 -0.25000000 0.50000000 1.0 0.26923077 -0.26923077 0.50000000 1.0 0.28846154 -0.28846154 0.50000000 1.0 0.30769231 -0.30769231 0.50000000 1.0 0.32692308 -0.32692308 0.50000000 1.0 0.34615385 -0.34615385 0.50000000 1.0 0.36538462 -0.36538462 0.50000000 1.0 0.38461538 -0.38461538 0.50000000 1.0 0.40384615 -0.40384615 0.50000000 1.0 0.42307692 -0.42307692 0.50000000 1.0 0.44230769 -0.44230769 0.50000000 1.0 0.46153846 -0.46153846 0.50000000 1.0 0.48076923 -0.48076923 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.51152210 -0.48847790 0.50715793 1.0 0.52304419 -0.47695581 0.51431586 1.0 0.53456629 -0.46543371 0.52147379 1.0 0.54608839 -0.45391161 0.52863172 1.0 0.55761048 -0.44238952 0.53578966 1.0 0.75755433 -0.24244567 0.34938423 1.0 0.75301015 -0.24698985 0.33089345 1.0 0.74846598 -0.25153402 0.31240266 1.0 0.74392180 -0.25607820 0.29391187 1.0 0.73937762 -0.26062238 0.27542109 1.0 0.73483344 -0.26516656 0.25693030 1.0 0.73028926 -0.26971074 0.23843952 1.0 0.72574508 -0.27425492 0.21994873 1.0 0.72120091 -0.27879909 0.20145795 1.0 0.71665673 -0.28334327 0.18296716 1.0 0.71211255 -0.28788745 0.16447637 1.0 0.70756837 -0.29243163 0.14598559 1.0 0.70302419 -0.29697581 0.12749480 1.0 0.69848001 -0.30151999 0.10900402 1.0 0.69393584 -0.30606416 0.09051323 1.0 0.68939166 -0.31060834 0.07202244 1.0 0.68484748 -0.31515252 0.05353166 1.0 0.68030330 -0.31969670 0.03504087 1.0 0.67575912 -0.32424088 0.01655009 1.0 0.67121494 -0.32878506 -0.00194070 1.0 0.66667076 -0.33332924 -0.02043148 1.0 0.66212659 -0.33787341 -0.03892227 1.0 0.65758241 -0.34241759 -0.05741306 1.0 0.65758241 -0.34241759 -0.05741306 1.0 0.64831285 -0.35168715 -0.05403582 1.0 0.63904330 -0.36095670 -0.05065858 1.0 0.62977375 -0.37022625 -0.04728134 1.0 0.62050419 -0.37949581 -0.04390410 1.0 0.61123464 -0.38876536 -0.04052686 1.0 0.60196509 -0.39803491 -0.03714962 1.0 0.59269553 -0.40730447 -0.03377239 1.0 0.58342598 -0.41657402 -0.03039515 1.0 0.57415643 -0.42584357 -0.02701791 1.0 0.56488687 -0.43511313 -0.02364067 1.0 0.55561732 -0.44438268 -0.02026343 1.0 0.54634777 -0.45365223 -0.01688619 1.0 0.53707821 -0.46292179 -0.01350895 1.0 0.52780866 -0.47219134 -0.01013172 1.0 0.51853911 -0.48146089 -0.00675448 1.0 0.50926955 -0.49073045 -0.00337724 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48076923 -0.48076923 0.00000000 1.0 0.46153846 -0.46153846 0.00000000 1.0 0.44230769 -0.44230769 0.00000000 1.0 0.42307692 -0.42307692 0.00000000 1.0 0.40384615 -0.40384615 0.00000000 1.0 0.38461538 -0.38461538 0.00000000 1.0 0.36538462 -0.36538462 0.00000000 1.0 0.34615385 -0.34615385 0.00000000 1.0 0.32692308 -0.32692308 0.00000000 1.0 0.30769231 -0.30769231 0.00000000 1.0 0.28846154 -0.28846154 0.00000000 1.0 0.26923077 -0.26923077 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23076923 -0.23076923 0.00000000 1.0 0.21153846 -0.21153846 0.00000000 1.0 0.19230769 -0.19230769 0.00000000 1.0 0.17307692 -0.17307692 0.00000000 1.0 0.15384615 -0.15384615 0.00000000 1.0 0.13461538 -0.13461538 0.00000000 1.0 0.11538462 -0.11538462 0.00000000 1.0 0.09615385 -0.09615385 0.00000000 1.0 0.07692308 -0.07692308 0.00000000 1.0 0.05769231 -0.05769231 0.00000000 1.0 0.03846154 -0.03846154 0.00000000 1.0 0.01923077 -0.01923077 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.00000000 1.0 0.03703704 0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.07407407 0.00000000 0.00000000 1.0 0.09259259 0.00000000 0.00000000 1.0 0.11111111 0.00000000 0.00000000 1.0 0.12962963 0.00000000 0.00000000 1.0 0.14814815 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18518519 0.00000000 0.00000000 1.0 0.20370370 0.00000000 0.00000000 1.0 0.22222222 0.00000000 0.00000000 1.0 0.24074074 0.00000000 0.00000000 1.0 0.25925926 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.29629630 0.00000000 0.00000000 1.0 0.31481481 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35185185 0.00000000 0.00000000 1.0 0.37037037 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40740741 0.00000000 0.00000000 1.0 0.42592593 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.46296296 0.00000000 0.00000000 1.0 0.48148148 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.48437500 1.0 0.46875000 0.00000000 0.46875000 1.0 0.45312500 0.00000000 0.45312500 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42187500 0.00000000 0.42187500 1.0 0.40625000 0.00000000 0.40625000 1.0 0.39062500 0.00000000 0.39062500 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35937500 0.00000000 0.35937500 1.0 0.34375000 0.00000000 0.34375000 1.0 0.32812500 0.00000000 0.32812500 1.0 0.31250000 0.00000000 0.31250000 1.0 0.29687500 0.00000000 0.29687500 1.0 0.28125000 0.00000000 0.28125000 1.0 0.26562500 0.00000000 0.26562500 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23437500 0.00000000 0.23437500 1.0 0.21875000 0.00000000 0.21875000 1.0 0.20312500 -0.00000000 0.20312500 1.0 0.18750000 0.00000000 0.18750000 1.0 0.17187500 -0.00000000 0.17187500 1.0 0.15625000 0.00000000 0.15625000 1.0 0.14062500 0.00000000 0.14062500 1.0 0.12500000 0.00000000 0.12500000 1.0 0.10937500 0.00000000 0.10937500 1.0 0.09375000 -0.00000000 0.09375000 1.0 0.07812500 0.00000000 0.07812500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.04687500 0.00000000 0.04687500 1.0 0.03125000 -0.00000000 0.03125000 1.0 0.01562500 -0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0