! Pwscf input file created with ciftopw.py ! Compound: AlSCl7 &control calculation = 'bands' prefix = 'AlSCl7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8410230470739997 celldm(2) = 1.0033514203638685 celldm(3) = 2.0821895946377271 celldm(4) = 0.1969729338844425 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 191 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01961702 0.50801875 1.0 0.00000000 0.03923405 0.51603751 1.0 0.00000000 0.05885107 0.52405626 1.0 0.00000000 0.07846810 0.53207502 1.0 0.00000000 0.09808512 0.54009377 1.0 0.00000000 0.11770215 0.54811253 1.0 0.00000000 0.13731917 0.55613128 1.0 0.00000000 0.15693620 0.56415003 1.0 0.00000000 0.17655322 0.57216879 1.0 0.00000000 0.19617025 0.58018754 1.0 0.00000000 0.21578727 0.58820630 1.0 0.00000000 0.23540430 0.59622505 1.0 0.00000000 0.25502132 0.60424380 1.0 0.00000000 0.27463835 0.61226256 1.0 0.00000000 0.29425537 0.62028131 1.0 0.00000000 0.31387240 0.62830007 1.0 0.00000000 0.33348942 0.63631882 1.0 0.00000000 0.35310645 0.64433758 1.0 0.00000000 0.37272347 0.65235633 1.0 0.00000000 0.39234050 0.66037508 1.0 0.00000000 0.41195752 0.66839384 1.0 0.00000000 0.43157455 0.67641259 1.0 0.00000000 0.45119157 0.68443135 1.0 0.00000000 0.47080860 0.69245010 1.0 0.00000000 0.47080860 0.69245010 1.0 0.00000000 0.47567383 0.66037508 1.0 0.00000000 0.48053907 0.62830007 1.0 0.00000000 0.48540430 0.59622505 1.0 0.00000000 0.49026953 0.56415003 1.0 0.00000000 0.49513477 0.53207502 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01923077 0.50000000 0.50000000 1.0 0.03846154 0.50000000 0.50000000 1.0 0.05769231 0.50000000 0.50000000 1.0 0.07692308 0.50000000 0.50000000 1.0 0.09615385 0.50000000 0.50000000 1.0 0.11538462 0.50000000 0.50000000 1.0 0.13461538 0.50000000 0.50000000 1.0 0.15384615 0.50000000 0.50000000 1.0 0.17307692 0.50000000 0.50000000 1.0 0.19230769 0.50000000 0.50000000 1.0 0.21153846 0.50000000 0.50000000 1.0 0.23076923 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26923077 0.50000000 0.50000000 1.0 0.28846154 0.50000000 0.50000000 1.0 0.30769231 0.50000000 0.50000000 1.0 0.32692308 0.50000000 0.50000000 1.0 0.34615385 0.50000000 0.50000000 1.0 0.36538462 0.50000000 0.50000000 1.0 0.38461538 0.50000000 0.50000000 1.0 0.40384615 0.50000000 0.50000000 1.0 0.42307692 0.50000000 0.50000000 1.0 0.44230769 0.50000000 0.50000000 1.0 0.46153846 0.50000000 0.50000000 1.0 0.48076923 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50486523 0.46792498 1.0 0.50000000 0.50973047 0.43584997 1.0 0.50000000 0.51459570 0.40377495 1.0 0.50000000 0.51946093 0.37169993 1.0 0.50000000 0.52432617 0.33962492 1.0 0.50000000 0.52919140 0.30754990 1.0 0.50000000 0.52919140 0.30754990 1.0 0.50000000 0.52554248 0.26910616 1.0 0.50000000 0.52189355 0.23066242 1.0 0.50000000 0.51824463 0.19221869 1.0 0.50000000 0.51459570 0.15377495 1.0 0.50000000 0.51094678 0.11533121 1.0 0.50000000 0.50729785 0.07688747 1.0 0.50000000 0.50364893 0.03844374 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48076923 0.50000000 0.00000000 1.0 0.46153846 0.50000000 0.00000000 1.0 0.44230769 0.50000000 0.00000000 1.0 0.42307692 0.50000000 0.00000000 1.0 0.40384615 0.50000000 0.00000000 1.0 0.38461538 0.50000000 0.00000000 1.0 0.36538462 0.50000000 0.00000000 1.0 0.34615385 0.50000000 0.00000000 1.0 0.32692308 0.50000000 0.00000000 1.0 0.30769231 0.50000000 0.00000000 1.0 0.28846154 0.50000000 0.00000000 1.0 0.26923077 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23076923 0.50000000 0.00000000 1.0 0.21153846 0.50000000 0.00000000 1.0 0.19230769 0.50000000 0.00000000 1.0 0.17307692 0.50000000 0.00000000 1.0 0.15384615 0.50000000 0.00000000 1.0 0.13461538 0.50000000 0.00000000 1.0 0.11538462 0.50000000 0.00000000 1.0 0.09615385 0.50000000 0.00000000 1.0 0.07692308 0.50000000 0.00000000 1.0 0.05769231 0.50000000 0.00000000 1.0 0.03846154 0.50000000 0.00000000 1.0 0.01923077 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50364893 0.03844374 1.0 0.00000000 0.50729785 0.07688747 1.0 0.00000000 0.51094678 0.11533121 1.0 0.00000000 0.51459570 0.15377495 1.0 0.00000000 0.51824463 0.19221869 1.0 0.00000000 0.52189355 0.23066242 1.0 0.00000000 0.52554248 0.26910616 1.0 0.00000000 0.52919140 0.30754990 1.0 0.50000000 0.47080860 0.69245010 1.0 0.50000000 0.45119157 0.68443135 1.0 0.50000000 0.43157455 0.67641259 1.0 0.50000000 0.41195752 0.66839384 1.0 0.50000000 0.39234050 0.66037508 1.0 0.50000000 0.37272347 0.65235633 1.0 0.50000000 0.35310645 0.64433758 1.0 0.50000000 0.33348942 0.63631882 1.0 0.50000000 0.31387240 0.62830007 1.0 0.50000000 0.29425537 0.62028131 1.0 0.50000000 0.27463835 0.61226256 1.0 0.50000000 0.25502132 0.60424380 1.0 0.50000000 0.23540430 0.59622505 1.0 0.50000000 0.21578727 0.58820630 1.0 0.50000000 0.19617025 0.58018754 1.0 0.50000000 0.17655322 0.57216879 1.0 0.50000000 0.15693620 0.56415003 1.0 0.50000000 0.13731917 0.55613128 1.0 0.50000000 0.11770215 0.54811253 1.0 0.50000000 0.09808512 0.54009377 1.0 0.50000000 0.07846810 0.53207502 1.0 0.50000000 0.05885107 0.52405626 1.0 0.50000000 0.03923405 0.51603751 1.0 0.50000000 0.01961702 0.50801875 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46153846 1.0 0.50000000 0.00000000 0.42307692 1.0 0.50000000 0.00000000 0.38461538 1.0 0.50000000 0.00000000 0.34615385 1.0 0.50000000 0.00000000 0.30769231 1.0 0.50000000 0.00000000 0.26923077 1.0 0.50000000 0.00000000 0.23076923 1.0 0.50000000 0.00000000 0.19230769 1.0 0.50000000 0.00000000 0.15384615 1.0 0.50000000 0.00000000 0.11538462 1.0 0.50000000 0.00000000 0.07692308 1.0 0.50000000 0.00000000 0.03846154 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01923077 0.00000000 0.50000000 1.0 0.03846154 0.00000000 0.50000000 1.0 0.05769231 0.00000000 0.50000000 1.0 0.07692308 0.00000000 0.50000000 1.0 0.09615385 0.00000000 0.50000000 1.0 0.11538462 0.00000000 0.50000000 1.0 0.13461538 0.00000000 0.50000000 1.0 0.15384615 0.00000000 0.50000000 1.0 0.17307692 0.00000000 0.50000000 1.0 0.19230769 0.00000000 0.50000000 1.0 0.21153846 0.00000000 0.50000000 1.0 0.23076923 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26923077 0.00000000 0.50000000 1.0 0.28846154 0.00000000 0.50000000 1.0 0.30769231 0.00000000 0.50000000 1.0 0.32692308 0.00000000 0.50000000 1.0 0.34615385 0.00000000 0.50000000 1.0 0.36538462 0.00000000 0.50000000 1.0 0.38461538 0.00000000 0.50000000 1.0 0.40384615 0.00000000 0.50000000 1.0 0.42307692 0.00000000 0.50000000 1.0 0.44230769 0.00000000 0.50000000 1.0 0.46153846 0.00000000 0.50000000 1.0 0.48076923 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0