! Pwscf input file created with ciftopw.py ! Compound: Ga2CuCl8 &control calculation = 'bands' prefix = 'Ga2CuCl8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9953106745340001 celldm(2) = 0.8834728598433703 celldm(3) = 1.6551444774507154 celldm(4) = 0.0680152906652484 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 240.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 179 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 0.02017029 0.50257017 1.0 0.00000000 0.04034059 0.50514034 1.0 0.00000000 0.06051088 0.50771050 1.0 0.00000000 0.08068117 0.51028067 1.0 0.00000000 0.10085147 0.51285084 1.0 0.00000000 0.12102176 0.51542101 1.0 0.00000000 0.14119205 0.51799117 1.0 0.00000000 0.16136234 0.52056134 1.0 0.00000000 0.18153264 0.52313151 1.0 0.00000000 0.20170293 0.52570168 1.0 0.00000000 0.22187322 0.52827184 1.0 0.00000000 0.24204352 0.53084201 1.0 0.00000000 0.26221381 0.53341218 1.0 0.00000000 0.28238410 0.53598235 1.0 0.00000000 0.30255440 0.53855252 1.0 0.00000000 0.32272469 0.54112268 1.0 0.00000000 0.34289498 0.54369285 1.0 0.00000000 0.36306527 0.54626302 1.0 0.00000000 0.38323557 0.54883319 1.0 0.00000000 0.40340586 0.55140335 1.0 0.00000000 0.42357615 0.55397352 1.0 0.00000000 0.44374645 0.55654369 1.0 0.00000000 0.46391674 0.55911386 1.0 0.00000000 0.48408703 0.56168403 1.0 0.00000000 0.48408703 0.56168403 1.0 0.00000000 0.49204352 0.53084201 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02272727 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.06818182 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.11363636 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.15909091 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.20454545 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.29545455 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.34090909 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.38636364 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.43181818 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.47727273 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50795648 0.46915799 1.0 0.50000000 0.51591297 0.43831597 1.0 0.50000000 0.51591297 0.43831597 1.0 0.50000000 0.51458689 0.40178964 1.0 0.50000000 0.51326081 0.36526331 1.0 0.50000000 0.51193473 0.32873698 1.0 0.50000000 0.51060864 0.29221065 1.0 0.50000000 0.50928256 0.25568432 1.0 0.50000000 0.50795648 0.21915799 1.0 0.50000000 0.50663040 0.18263166 1.0 0.50000000 0.50530432 0.14610532 1.0 0.50000000 0.50397824 0.10957899 1.0 0.50000000 0.50265216 0.07305266 1.0 0.50000000 0.50132608 0.03652633 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47727273 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43181818 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.38636364 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34090909 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.29545455 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.20454545 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.15909091 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.11363636 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.06818182 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.02272727 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50132608 0.03652633 1.0 0.00000000 0.50265216 0.07305266 1.0 0.00000000 0.50397824 0.10957899 1.0 0.00000000 0.50530432 0.14610532 1.0 0.00000000 0.50663040 0.18263166 1.0 0.00000000 0.50795648 0.21915799 1.0 0.00000000 0.50928256 0.25568432 1.0 0.00000000 0.51060864 0.29221065 1.0 0.00000000 0.51193473 0.32873698 1.0 0.00000000 0.51326081 0.36526331 1.0 0.00000000 0.51458689 0.40178964 1.0 0.00000000 0.51591297 0.43831597 1.0 0.50000000 0.48408703 0.56168403 1.0 0.50000000 0.46391674 0.55911386 1.0 0.50000000 0.44374645 0.55654369 1.0 0.50000000 0.42357615 0.55397352 1.0 0.50000000 0.40340586 0.55140335 1.0 0.50000000 0.38323557 0.54883319 1.0 0.50000000 0.36306527 0.54626302 1.0 0.50000000 0.34289498 0.54369285 1.0 0.50000000 0.32272469 0.54112268 1.0 0.50000000 0.30255440 0.53855252 1.0 0.50000000 0.28238410 0.53598235 1.0 0.50000000 0.26221381 0.53341218 1.0 0.50000000 0.24204352 0.53084201 1.0 0.50000000 0.22187322 0.52827184 1.0 0.50000000 0.20170293 0.52570168 1.0 0.50000000 0.18153264 0.52313151 1.0 0.50000000 0.16136234 0.52056134 1.0 0.50000000 0.14119205 0.51799117 1.0 0.50000000 0.12102176 0.51542101 1.0 0.50000000 0.10085147 0.51285084 1.0 0.50000000 0.08068117 0.51028067 1.0 0.50000000 0.06051088 0.50771050 1.0 0.50000000 0.04034059 0.50514034 1.0 0.50000000 0.02017029 0.50257017 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 0.02272727 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06818182 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.11363636 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15909091 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.20454545 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.29545455 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.34090909 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.38636364 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.43181818 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.47727273 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0