! Pwscf input file created with ciftopw.py ! Compound: CaCu(GeO3)2 &control calculation = 'bands' prefix = 'CaCuxGeO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0179844973124190 celldm(2) = 1.0000000000000000 celldm(3) = 0.7855480386833096 celldm(4) = 0.2165562510377716 celldm(5) = 0.2165562510377716 celldm(6) = 0.1059348295893012 nat = 20 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 231 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 -0.00000000 1.0 0.03030303 0.03030303 -0.00000000 1.0 0.04545455 0.04545455 -0.00000000 1.0 0.06060606 0.06060606 -0.00000000 1.0 0.07575758 0.07575758 -0.00000000 1.0 0.09090909 0.09090909 -0.00000000 1.0 0.10606061 0.10606061 0.00000000 1.0 0.12121212 0.12121212 -0.00000000 1.0 0.13636364 0.13636364 -0.00000000 1.0 0.15151515 0.15151515 -0.00000000 1.0 0.16666667 0.16666667 -0.00000000 1.0 0.18181818 0.18181818 -0.00000000 1.0 0.19696970 0.19696970 -0.00000000 1.0 0.21212121 0.21212121 0.00000000 1.0 0.22727273 0.22727273 -0.00000000 1.0 0.24242424 0.24242424 -0.00000000 1.0 0.25757576 0.25757576 -0.00000000 1.0 0.27272727 0.27272727 -0.00000000 1.0 0.28787879 0.28787879 0.00000000 1.0 0.30303030 0.30303030 -0.00000000 1.0 0.31818182 0.31818182 -0.00000000 1.0 0.33333333 0.33333333 -0.00000000 1.0 0.34848485 0.34848485 0.00000000 1.0 0.36363636 0.36363636 -0.00000000 1.0 0.37878788 0.37878788 -0.00000000 1.0 0.39393939 0.39393939 -0.00000000 1.0 0.40909091 0.40909091 0.00000000 1.0 0.42424242 0.42424242 0.00000000 1.0 0.43939394 0.43939394 -0.00000000 1.0 0.45454545 0.45454545 -0.00000000 1.0 0.46969697 0.46969697 0.00000000 1.0 0.48484848 0.48484848 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50473985 0.50473985 0.01719361 1.0 0.50947971 0.50947971 0.03438722 1.0 0.51421956 0.51421956 0.05158083 1.0 0.51895942 0.51895942 0.06877444 1.0 0.52369927 0.52369927 0.08596805 1.0 0.52843913 0.52843913 0.10316165 1.0 0.53317898 0.53317898 0.12035526 1.0 0.53791884 0.53791884 0.13754887 1.0 0.54265869 0.54265869 0.15474248 1.0 0.54739855 0.54739855 0.17193609 1.0 0.55213840 0.55213840 0.18912970 1.0 0.55687826 0.55687826 0.20632331 1.0 0.56161811 0.56161811 0.22351692 1.0 0.56635796 0.56635796 0.24071053 1.0 0.57109782 0.57109782 0.25790414 1.0 0.57583767 0.57583767 0.27509774 1.0 0.58057753 0.58057753 0.29229135 1.0 0.58531738 0.58531738 0.30948496 1.0 0.59005724 0.59005724 0.32667857 1.0 0.59479709 0.59479709 0.34387218 1.0 0.59953695 0.59953695 0.36106579 1.0 0.60427680 0.60427680 0.37825940 1.0 0.60427680 0.60427680 0.37825940 1.0 0.59558707 0.59558707 0.38840445 1.0 0.58689733 0.58689733 0.39854950 1.0 0.57820760 0.57820760 0.40869455 1.0 0.56951787 0.56951787 0.41883960 1.0 0.56082813 0.56082813 0.42898465 1.0 0.55213840 0.55213840 0.43912970 1.0 0.54344867 0.54344867 0.44927475 1.0 0.53475893 0.53475893 0.45941980 1.0 0.52606920 0.52606920 0.46956485 1.0 0.51737947 0.51737947 0.47970990 1.0 0.50868973 0.50868973 0.48985495 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51372023 0.48627977 0.50000000 1.0 0.52744046 0.47255954 0.50000000 1.0 0.54116069 0.45883931 0.50000000 1.0 0.55488092 0.44511908 0.50000000 1.0 0.56860116 0.43139884 0.50000000 1.0 0.58232139 0.41767861 0.50000000 1.0 0.59604162 0.40395838 0.50000000 1.0 0.60976185 0.39023815 0.50000000 1.0 0.62348208 0.37651792 0.50000000 1.0 0.63720231 0.36279769 0.50000000 1.0 0.65092254 0.34907746 0.50000000 1.0 0.34907746 -0.34907746 0.50000000 1.0 0.33453256 -0.33453256 0.50000000 1.0 0.31998767 -0.31998767 0.50000000 1.0 0.30544277 -0.30544277 0.50000000 1.0 0.29089788 -0.29089788 0.50000000 1.0 0.27635299 -0.27635299 0.50000000 1.0 0.26180809 -0.26180809 0.50000000 1.0 0.24726320 -0.24726320 0.50000000 1.0 0.23271830 -0.23271830 0.50000000 1.0 0.21817341 -0.21817341 0.50000000 1.0 0.20362852 -0.20362852 0.50000000 1.0 0.18908362 -0.18908362 0.50000000 1.0 0.17453873 -0.17453873 0.50000000 1.0 0.15999383 -0.15999383 0.50000000 1.0 0.14544894 -0.14544894 0.50000000 1.0 0.13090405 -0.13090405 0.50000000 1.0 0.11635915 -0.11635915 0.50000000 1.0 0.10181426 -0.10181426 0.50000000 1.0 0.08726936 -0.08726936 0.50000000 1.0 0.07272447 -0.07272447 0.50000000 1.0 0.05817958 -0.05817958 0.50000000 1.0 0.04363468 -0.04363468 0.50000000 1.0 0.02908979 -0.02908979 0.50000000 1.0 0.01454489 -0.01454489 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01582893 0.01582893 0.50486962 1.0 0.03165786 0.03165786 0.50973925 1.0 0.04748678 0.04748678 0.51460887 1.0 0.06331571 0.06331571 0.51947850 1.0 0.07914464 0.07914464 0.52434812 1.0 0.09497357 0.09497357 0.52921774 1.0 0.11080250 0.11080250 0.53408737 1.0 0.12663142 0.12663142 0.53895699 1.0 0.14246035 0.14246035 0.54382662 1.0 0.15828928 0.15828928 0.54869624 1.0 0.17411821 0.17411821 0.55356586 1.0 0.18994714 0.18994714 0.55843549 1.0 0.20577606 0.20577606 0.56330511 1.0 0.22160499 0.22160499 0.56817474 1.0 0.23743392 0.23743392 0.57304436 1.0 0.25326285 0.25326285 0.57791398 1.0 0.26909177 0.26909177 0.58278361 1.0 0.28492070 0.28492070 0.58765323 1.0 0.30074963 0.30074963 0.59252286 1.0 0.31657856 0.31657856 0.59739248 1.0 0.33240749 0.33240749 0.60226211 1.0 0.34823641 0.34823641 0.60713173 1.0 0.36406534 0.36406534 0.61200135 1.0 0.37989427 0.37989427 0.61687098 1.0 0.39572320 0.39572320 0.62174060 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51458250 0.48541750 0.00000000 1.0 0.52916500 0.47083500 0.00000000 1.0 0.47083500 -0.47083500 0.00000000 1.0 0.45656727 -0.45656727 0.00000000 1.0 0.44229955 -0.44229955 0.00000000 1.0 0.42803182 -0.42803182 0.00000000 1.0 0.41376409 -0.41376409 0.00000000 1.0 0.39949636 -0.39949636 0.00000000 1.0 0.38522864 -0.38522864 0.00000000 1.0 0.37096091 -0.37096091 0.00000000 1.0 0.35669318 -0.35669318 0.00000000 1.0 0.34242545 -0.34242545 0.00000000 1.0 0.32815773 -0.32815773 0.00000000 1.0 0.31389000 -0.31389000 0.00000000 1.0 0.29962227 -0.29962227 0.00000000 1.0 0.28535455 -0.28535455 0.00000000 1.0 0.27108682 -0.27108682 0.00000000 1.0 0.25681909 -0.25681909 0.00000000 1.0 0.24255136 -0.24255136 0.00000000 1.0 0.22828364 -0.22828364 0.00000000 1.0 0.21401591 -0.21401591 0.00000000 1.0 0.19974818 -0.19974818 0.00000000 1.0 0.18548045 -0.18548045 0.00000000 1.0 0.17121273 -0.17121273 0.00000000 1.0 0.15694500 -0.15694500 0.00000000 1.0 0.14267727 -0.14267727 0.00000000 1.0 0.12840955 -0.12840955 0.00000000 1.0 0.11414182 -0.11414182 0.00000000 1.0 0.09987409 -0.09987409 0.00000000 1.0 0.08560636 -0.08560636 0.00000000 1.0 0.07133864 -0.07133864 0.00000000 1.0 0.05707091 -0.05707091 0.00000000 1.0 0.04280318 -0.04280318 0.00000000 1.0 0.02853545 -0.02853545 0.00000000 1.0 0.01426773 -0.01426773 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.00000000 -0.00000000 1.0 0.04166667 0.00000000 -0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.08333333 0.00000000 -0.00000000 1.0 0.10416667 0.00000000 -0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14583333 0.00000000 0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.18750000 0.00000000 -0.00000000 1.0 0.20833333 0.00000000 -0.00000000 1.0 0.22916667 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27083333 0.00000000 0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.31250000 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.35416667 0.00000000 0.00000000 1.0 0.37500000 0.00000000 -0.00000000 1.0 0.39583333 0.00000000 -0.00000000 1.0 0.41666667 0.00000000 -0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45833333 0.00000000 -0.00000000 1.0 0.47916667 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48571429 0.00000000 0.48571429 1.0 0.47142857 -0.00000000 0.47142857 1.0 0.45714286 -0.00000000 0.45714286 1.0 0.44285714 0.00000000 0.44285714 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41428571 0.00000000 0.41428571 1.0 0.40000000 -0.00000000 0.40000000 1.0 0.38571429 0.00000000 0.38571429 1.0 0.37142857 -0.00000000 0.37142857 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34285714 0.00000000 0.34285714 1.0 0.32857143 0.00000000 0.32857143 1.0 0.31428571 -0.00000000 0.31428571 1.0 0.30000000 -0.00000000 0.30000000 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27142857 0.00000000 0.27142857 1.0 0.25714286 -0.00000000 0.25714286 1.0 0.24285714 0.00000000 0.24285714 1.0 0.22857143 0.00000000 0.22857143 1.0 0.21428571 -0.00000000 0.21428571 1.0 0.20000000 -0.00000000 0.20000000 1.0 0.18571429 0.00000000 0.18571429 1.0 0.17142857 0.00000000 0.17142857 1.0 0.15714286 0.00000000 0.15714286 1.0 0.14285714 -0.00000000 0.14285714 1.0 0.12857143 -0.00000000 0.12857143 1.0 0.11428571 -0.00000000 0.11428571 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.08571429 0.00000000 0.08571429 1.0 0.07142857 -0.00000000 0.07142857 1.0 0.05714286 0.00000000 0.05714286 1.0 0.04285714 0.00000000 0.04285714 1.0 0.02857143 -0.00000000 0.02857143 1.0 0.01428571 -0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0