! Pwscf input file created with ciftopw.py
! Compound: Sc7BCl12
&control
calculation = 'bands'
prefix = 'Sc7BCl12'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 15.2651809752363778
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = -0.2977330526433916
celldm(5) = -0.2977330526433916
celldm(6) = -0.2977330526433916
nat = 20
ntyp = 3
ecutwfc = 51.00000000
ecutrho = 402.00000000
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
Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
206
0.00000000 0.00000000 0.00000000 1.0
0.01328577 -0.02119699 0.01328577 1.0
0.02657153 -0.04239398 0.02657153 1.0
0.03985730 -0.06359097 0.03985730 1.0
0.05314307 -0.08478797 0.05314307 1.0
0.06642884 -0.10598496 0.06642884 1.0
0.07971460 -0.12718195 0.07971460 1.0
0.09300037 -0.14837894 0.09300037 1.0
0.10628614 -0.16957593 0.10628614 1.0
0.11957191 -0.19077292 0.11957191 1.0
0.13285767 -0.21196991 0.13285767 1.0
0.14614344 -0.23316690 0.14614344 1.0
0.15942921 -0.25436390 0.15942921 1.0
0.17271497 -0.27556089 0.17271497 1.0
0.18600074 -0.29675788 0.18600074 1.0
0.19928651 -0.31795487 0.19928651 1.0
0.21257228 -0.33915186 0.21257228 1.0
0.22585804 -0.36034885 0.22585804 1.0
0.23914381 -0.38154584 0.23914381 1.0
0.25242958 -0.40274284 0.25242958 1.0
0.26571535 -0.42393983 0.26571535 1.0
0.27900111 -0.44513682 0.27900111 1.0
0.29228688 -0.46633381 0.29228688 1.0
0.30557265 -0.48753080 0.30557265 1.0
0.31885841 -0.50872779 0.31885841 1.0
0.33214418 -0.52992478 0.33214418 1.0
0.34542995 -0.55112178 0.34542995 1.0
0.35871572 -0.57231877 0.35871572 1.0
0.37200148 -0.59351576 0.37200148 1.0
0.38528725 -0.61471275 0.38528725 1.0
0.38528725 -0.61471275 0.38528725 1.0
0.39411131 -0.60588869 0.39411131 1.0
0.40293537 -0.59706463 0.40293537 1.0
0.41175942 -0.58824058 0.41175942 1.0
0.42058348 -0.57941652 0.42058348 1.0
0.42940754 -0.57059246 0.42940754 1.0
0.43823160 -0.56176840 0.43823160 1.0
0.44705565 -0.55294435 0.44705565 1.0
0.45587971 -0.54412029 0.45587971 1.0
0.46470377 -0.53529623 0.46470377 1.0
0.47352783 -0.52647217 0.47352783 1.0
0.48235188 -0.51764812 0.48235188 1.0
0.49117594 -0.50882406 0.49117594 1.0
0.50000000 -0.50000000 0.50000000 1.0
0.50000000 -0.50000000 0.50000000 1.0
0.49235248 -0.47431418 0.49235248 1.0
0.48470497 -0.44862837 0.48470497 1.0
0.47705745 -0.42294255 0.47705745 1.0
0.46940993 -0.39725673 0.46940993 1.0
0.46176242 -0.37157092 0.46176242 1.0
0.45411490 -0.34588510 0.45411490 1.0
0.44646738 -0.32019928 0.44646738 1.0
0.43881987 -0.29451347 0.43881987 1.0
0.43117235 -0.26882765 0.43117235 1.0
0.42352483 -0.24314183 0.42352483 1.0
0.41587732 -0.21745602 0.41587732 1.0
0.40822980 -0.19177020 0.40822980 1.0
0.40058228 -0.16608438 0.40058228 1.0
0.39293477 -0.14039857 0.39293477 1.0
0.38528725 -0.11471275 0.38528725 1.0
0.37763973 -0.08902693 0.37763973 1.0
0.36999222 -0.06334112 0.36999222 1.0
0.36234470 -0.03765530 0.36234470 1.0
0.35469718 -0.01196948 0.35469718 1.0
0.34704967 0.01371633 0.34704967 1.0
0.33940215 0.03940215 0.33940215 1.0
0.33175463 0.06508797 0.33175463 1.0
0.32410712 0.09077378 0.32410712 1.0
0.31645960 0.11645960 0.31645960 1.0
0.30881208 0.14214542 0.30881208 1.0
0.30116457 0.16783123 0.30116457 1.0
0.29351705 0.19351705 0.29351705 1.0
0.28586953 0.21920287 0.28586953 1.0
0.27822202 0.24488868 0.27822202 1.0
0.27057450 0.27057450 0.27057450 1.0
0.27057450 0.27057450 0.27057450 1.0
0.26124435 0.26124435 0.26124435 1.0
0.25191419 0.25191419 0.25191419 1.0
0.24258404 0.24258404 0.24258404 1.0
0.23325388 0.23325388 0.23325388 1.0
0.22392373 0.22392373 0.22392373 1.0
0.21459357 0.21459357 0.21459357 1.0
0.20526341 0.20526341 0.20526341 1.0
0.19593326 0.19593326 0.19593326 1.0
0.18660310 0.18660310 0.18660310 1.0
0.17727295 0.17727295 0.17727295 1.0
0.16794279 0.16794279 0.16794279 1.0
0.15861264 0.15861264 0.15861264 1.0
0.14928248 0.14928248 0.14928248 1.0
0.13995233 0.13995233 0.13995233 1.0
0.13062217 0.13062217 0.13062217 1.0
0.12129202 0.12129202 0.12129202 1.0
0.11196186 0.11196186 0.11196186 1.0
0.10263171 0.10263171 0.10263171 1.0
0.09330155 0.09330155 0.09330155 1.0
0.08397140 0.08397140 0.08397140 1.0
0.07464124 0.07464124 0.07464124 1.0
0.06531109 0.06531109 0.06531109 1.0
0.05598093 0.05598093 0.05598093 1.0
0.04665078 0.04665078 0.04665078 1.0
0.03732062 0.03732062 0.03732062 1.0
0.02799047 0.02799047 0.02799047 1.0
0.01866031 0.01866031 0.01866031 1.0
0.00933016 0.00933016 0.00933016 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.02000000 -0.02000000 0.00000000 1.0
0.04000000 -0.04000000 0.00000000 1.0
0.06000000 -0.06000000 0.00000000 1.0
0.08000000 -0.08000000 0.00000000 1.0
0.10000000 -0.10000000 0.00000000 1.0
0.12000000 -0.12000000 0.00000000 1.0
0.14000000 -0.14000000 0.00000000 1.0
0.16000000 -0.16000000 0.00000000 1.0
0.18000000 -0.18000000 -0.00000000 1.0
0.20000000 -0.20000000 0.00000000 1.0
0.22000000 -0.22000000 0.00000000 1.0
0.24000000 -0.24000000 0.00000000 1.0
0.26000000 -0.26000000 0.00000000 1.0
0.28000000 -0.28000000 0.00000000 1.0
0.30000000 -0.30000000 0.00000000 1.0
0.32000000 -0.32000000 0.00000000 1.0
0.34000000 -0.34000000 0.00000000 1.0
0.36000000 -0.36000000 -0.00000000 1.0
0.38000000 -0.38000000 0.00000000 1.0
0.40000000 -0.40000000 0.00000000 1.0
0.42000000 -0.42000000 0.00000000 1.0
0.44000000 -0.44000000 0.00000000 1.0
0.46000000 -0.46000000 0.00000000 1.0
0.48000000 -0.48000000 0.00000000 1.0
0.50000000 -0.50000000 0.00000000 1.0
0.50000000 -0.50000000 0.00000000 1.0
0.50764752 -0.49235248 -0.02568582 1.0
0.51529503 -0.48470497 -0.05137163 1.0
0.52294255 -0.47705745 -0.07705745 1.0
0.53059007 -0.46940993 -0.10274327 1.0
0.53823758 -0.46176242 -0.12842908 1.0
0.54588510 -0.45411490 -0.15411490 1.0
0.55353262 -0.44646738 -0.17980072 1.0
0.56118013 -0.43881987 -0.20548653 1.0
0.56882765 -0.43117235 -0.23117235 1.0
0.57647517 -0.42352483 -0.25685817 1.0
0.58412268 -0.41587732 -0.28254398 1.0
0.59177020 -0.40822980 -0.30822980 1.0
0.59941772 -0.40058228 -0.33391562 1.0
0.60706523 -0.39293477 -0.35960143 1.0
0.61471275 -0.38528725 -0.38528725 1.0
0.61471275 -0.38528725 -0.38528725 1.0
0.62353681 -0.37646319 -0.37646319 1.0
0.63236086 -0.36763914 -0.36763914 1.0
0.64118492 -0.35881508 -0.35881508 1.0
0.65000898 -0.34999102 -0.34999102 1.0
0.65883304 -0.34116696 -0.34116696 1.0
0.66765710 -0.33234290 -0.33234290 1.0
0.67648115 -0.32351885 -0.32351885 1.0
0.68530521 -0.31469479 -0.31469479 1.0
0.69412927 -0.30587073 -0.30587073 1.0
0.70295333 -0.29704667 -0.29704667 1.0
0.71177738 -0.28822262 -0.28822262 1.0
0.72060144 -0.27939856 -0.27939856 1.0
0.72942550 -0.27057450 -0.27057450 1.0
0.72942550 -0.27057450 -0.27057450 1.0
0.71667964 -0.25554258 -0.25554258 1.0
0.70393378 -0.24051067 -0.24051067 1.0
0.69118792 -0.22547875 -0.22547875 1.0
0.67844205 -0.21044683 -0.21044683 1.0
0.66569619 -0.19541492 -0.19541492 1.0
0.65295033 -0.18038300 -0.18038300 1.0
0.64020447 -0.16535108 -0.16535108 1.0
0.62745861 -0.15031917 -0.15031917 1.0
0.61471275 -0.13528725 -0.13528725 1.0
0.60196689 -0.12025533 -0.12025533 1.0
0.58922103 -0.10522342 -0.10522342 1.0
0.57647517 -0.09019150 -0.09019150 1.0
0.56372931 -0.07515958 -0.07515958 1.0
0.55098344 -0.06012767 -0.06012767 1.0
0.53823758 -0.04509575 -0.04509575 1.0
0.52549172 -0.03006383 -0.03006383 1.0
0.51274586 -0.01503192 -0.01503192 1.0
0.50000000 0.00000000 0.00000000 1.0
0.50000000 0.00000000 0.00000000 1.0
0.50000000 -0.02000000 0.02000000 1.0
0.50000000 -0.04000000 0.04000000 1.0
0.50000000 -0.06000000 0.06000000 1.0
0.50000000 -0.08000000 0.08000000 1.0
0.50000000 -0.10000000 0.10000000 1.0
0.50000000 -0.12000000 0.12000000 1.0
0.50000000 -0.14000000 0.14000000 1.0
0.50000000 -0.16000000 0.16000000 1.0
0.50000000 -0.18000000 0.18000000 1.0
0.50000000 -0.20000000 0.20000000 1.0
0.50000000 -0.22000000 0.22000000 1.0
0.50000000 -0.24000000 0.24000000 1.0
0.50000000 -0.26000000 0.26000000 1.0
0.50000000 -0.28000000 0.28000000 1.0
0.50000000 -0.30000000 0.30000000 1.0
0.50000000 -0.32000000 0.32000000 1.0
0.50000000 -0.34000000 0.34000000 1.0
0.50000000 -0.36000000 0.36000000 1.0
0.50000000 -0.38000000 0.38000000 1.0
0.50000000 -0.40000000 0.40000000 1.0
0.50000000 -0.42000000 0.42000000 1.0
0.50000000 -0.44000000 0.44000000 1.0
0.50000000 -0.46000000 0.46000000 1.0
0.50000000 -0.48000000 0.48000000 1.0
0.50000000 -0.50000000 0.50000000 1.0