! Pwscf input file created with ciftopw.py ! Compound: Zr(MoO4)2 &control calculation = 'bands' prefix = 'ZrxMoO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1398741506366665 celldm(2) = 1.0000000000000000 celldm(3) = 1.0730122254059677 celldm(4) = 0.4371507269845138 celldm(5) = 0.4371507269845138 celldm(6) = 0.3497224226783180 nat = 22 ntyp = 3 ecutwfc = 50.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-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 0.50962841 0.50962841 0.02363350 1.0 0.51925682 0.51925682 0.04726700 1.0 0.52888523 0.52888523 0.07090050 1.0 0.53851364 0.53851364 0.09453399 1.0 0.54814205 0.54814205 0.11816749 1.0 0.55777046 0.55777046 0.14180099 1.0 0.56739887 0.56739887 0.16543449 1.0 0.57702728 0.57702728 0.18906799 1.0 0.58665569 0.58665569 0.21270149 1.0 0.58665569 0.58665569 0.21270149 1.0 0.58184148 0.58184148 0.22866252 1.0 0.57702728 0.57702728 0.24462355 1.0 0.57221307 0.57221307 0.26058457 1.0 0.56739887 0.56739887 0.27654560 1.0 0.56258466 0.56258466 0.29250663 1.0 0.55777046 0.55777046 0.30846766 1.0 0.55295625 0.55295625 0.32442869 1.0 0.54814205 0.54814205 0.34038972 1.0 0.54332784 0.54332784 0.35635074 1.0 0.53851364 0.53851364 0.37231177 1.0 0.53369943 0.53369943 0.38827280 1.0 0.52888523 0.52888523 0.40423383 1.0 0.52407102 0.52407102 0.42019486 1.0 0.51925682 0.51925682 0.43615589 1.0 0.51444261 0.51444261 0.45211691 1.0 0.50962841 0.50962841 0.46807794 1.0 0.50481420 0.50481420 0.48403897 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51216018 0.48783982 0.50000000 1.0 0.52432035 0.47567965 0.50000000 1.0 0.53648053 0.46351947 0.50000000 1.0 0.54864071 0.45135929 0.50000000 1.0 0.56080088 0.43919912 0.50000000 1.0 0.57296106 0.42703894 0.50000000 1.0 0.58512124 0.41487876 0.50000000 1.0 0.59728141 0.40271859 0.50000000 1.0 0.60944159 0.39055841 0.50000000 1.0 0.62160177 0.37839823 0.50000000 1.0 0.63376195 0.36623805 0.50000000 1.0 0.64592212 0.35407788 0.50000000 1.0 0.65808230 0.34191770 0.50000000 1.0 0.67024248 0.32975752 0.50000000 1.0 0.68240265 0.31759735 0.50000000 1.0 0.69456283 0.30543717 0.50000000 1.0 0.70672301 0.29327699 0.50000000 1.0 0.71888318 0.28111682 0.50000000 1.0 0.28111682 -0.28111682 0.50000000 1.0 0.26889435 -0.26889435 0.50000000 1.0 0.25667188 -0.25667188 0.50000000 1.0 0.24444941 -0.24444941 0.50000000 1.0 0.23222694 -0.23222694 0.50000000 1.0 0.22000447 -0.22000447 0.50000000 1.0 0.20778200 -0.20778200 0.50000000 1.0 0.19555953 -0.19555953 0.50000000 1.0 0.18333705 -0.18333705 0.50000000 1.0 0.17111458 -0.17111458 0.50000000 1.0 0.15889211 -0.15889211 0.50000000 1.0 0.14666964 -0.14666964 0.50000000 1.0 0.13444717 -0.13444717 0.50000000 1.0 0.12222470 -0.12222470 0.50000000 1.0 0.11000223 -0.11000223 0.50000000 1.0 0.09777976 -0.09777976 0.50000000 1.0 0.08555729 -0.08555729 0.50000000 1.0 0.07333482 -0.07333482 0.50000000 1.0 0.06111235 -0.06111235 0.50000000 1.0 0.04888988 -0.04888988 0.50000000 1.0 0.03666741 -0.03666741 0.50000000 1.0 0.02444494 -0.02444494 0.50000000 1.0 0.01222247 -0.01222247 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01797149 0.01797149 0.51249124 1.0 0.03594298 0.03594298 0.52498248 1.0 0.05391448 0.05391448 0.53747372 1.0 0.07188597 0.07188597 0.54996496 1.0 0.08985746 0.08985746 0.56245620 1.0 0.10782895 0.10782895 0.57494744 1.0 0.12580044 0.12580044 0.58743868 1.0 0.14377194 0.14377194 0.59992992 1.0 0.16174343 0.16174343 0.61242116 1.0 0.17971492 0.17971492 0.62491240 1.0 0.19768641 0.19768641 0.63740364 1.0 0.21565790 0.21565790 0.64989488 1.0 0.23362939 0.23362939 0.66238612 1.0 0.25160089 0.25160089 0.67487735 1.0 0.26957238 0.26957238 0.68736859 1.0 0.28754387 0.28754387 0.69985983 1.0 0.30551536 0.30551536 0.71235107 1.0 0.32348685 0.32348685 0.72484231 1.0 0.34145835 0.34145835 0.73733355 1.0 0.35942984 0.35942984 0.74982479 1.0 0.37740133 0.37740133 0.76231603 1.0 0.39537282 0.39537282 0.77480727 1.0 0.41334431 0.41334431 0.78729851 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51171046 0.48828954 0.00000000 1.0 0.52342093 0.47657907 0.00000000 1.0 0.53513139 0.46486861 0.00000000 1.0 0.54684186 0.45315814 0.00000000 1.0 0.55855232 0.44144768 0.00000000 1.0 0.57026278 0.42973722 0.00000000 1.0 0.58197325 0.41802675 0.00000000 1.0 0.41802675 -0.41802675 -0.00000000 1.0 0.40573185 -0.40573185 -0.00000000 1.0 0.39343694 -0.39343694 -0.00000000 1.0 0.38114204 -0.38114204 -0.00000000 1.0 0.36884713 -0.36884713 -0.00000000 1.0 0.35655223 -0.35655223 -0.00000000 1.0 0.34425732 -0.34425732 -0.00000000 1.0 0.33196242 -0.33196242 -0.00000000 1.0 0.31966752 -0.31966752 -0.00000000 1.0 0.30737261 -0.30737261 -0.00000000 1.0 0.29507771 -0.29507771 -0.00000000 1.0 0.28278280 -0.28278280 -0.00000000 1.0 0.27048790 -0.27048790 -0.00000000 1.0 0.25819299 -0.25819299 -0.00000000 1.0 0.24589809 -0.24589809 -0.00000000 1.0 0.23360318 -0.23360318 -0.00000000 1.0 0.22130828 -0.22130828 -0.00000000 1.0 0.20901338 -0.20901338 -0.00000000 1.0 0.19671847 -0.19671847 -0.00000000 1.0 0.18442357 -0.18442357 -0.00000000 1.0 0.17212866 -0.17212866 -0.00000000 1.0 0.15983376 -0.15983376 -0.00000000 1.0 0.14753885 -0.14753885 -0.00000000 1.0 0.13524395 -0.13524395 -0.00000000 1.0 0.12294904 -0.12294904 -0.00000000 1.0 0.11065414 -0.11065414 -0.00000000 1.0 0.09835924 -0.09835924 -0.00000000 1.0 0.08606433 -0.08606433 -0.00000000 1.0 0.07376943 -0.07376943 -0.00000000 1.0 0.06147452 -0.06147452 -0.00000000 1.0 0.04917962 -0.04917962 -0.00000000 1.0 0.03688471 -0.03688471 -0.00000000 1.0 0.02458981 -0.02458981 -0.00000000 1.0 0.01229490 -0.01229490 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05769231 -0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.09615385 0.00000000 -0.00000000 1.0 0.11538462 -0.00000000 0.00000000 1.0 0.13461538 0.00000000 0.00000000 1.0 0.15384615 0.00000000 0.00000000 1.0 0.17307692 -0.00000000 -0.00000000 1.0 0.19230769 0.00000000 -0.00000000 1.0 0.21153846 0.00000000 0.00000000 1.0 0.23076923 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.28846154 0.00000000 0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.32692308 -0.00000000 -0.00000000 1.0 0.34615385 -0.00000000 -0.00000000 1.0 0.36538462 0.00000000 0.00000000 1.0 0.38461538 0.00000000 -0.00000000 1.0 0.40384615 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.44230769 -0.00000000 0.00000000 1.0 0.46153846 -0.00000000 0.00000000 1.0 0.48076923 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48333333 0.00000000 0.48333333 1.0 0.46666667 0.00000000 0.46666667 1.0 0.45000000 0.00000000 0.45000000 1.0 0.43333333 -0.00000000 0.43333333 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38333333 0.00000000 0.38333333 1.0 0.36666667 0.00000000 0.36666667 1.0 0.35000000 0.00000000 0.35000000 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31666667 0.00000000 0.31666667 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28333333 0.00000000 0.28333333 1.0 0.26666667 0.00000000 0.26666667 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23333333 0.00000000 0.23333333 1.0 0.21666667 -0.00000000 0.21666667 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18333333 -0.00000000 0.18333333 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15000000 -0.00000000 0.15000000 1.0 0.13333333 0.00000000 0.13333333 1.0 0.11666667 -0.00000000 0.11666667 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08333333 -0.00000000 0.08333333 1.0 0.06666667 0.00000000 0.06666667 1.0 0.05000000 -0.00000000 0.05000000 1.0 0.03333333 -0.00000000 0.03333333 1.0 0.01666667 -0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.00000000 1.0