! Pwscf input file created with pymatgen.py ! Compound: AgClO4 &control calculation = 'bands' prefix = 'AgClO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2108232004358008 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4788874564941132 celldm(5) = -0.4788874564941132 celldm(6) = -0.0422250870117739 nat = 6 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 347 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01111111 1.0 -0.00000000 0.00000000 0.02222222 1.0 0.00000000 -0.00000000 0.03333333 1.0 -0.00000000 0.00000000 0.04444444 1.0 0.00000000 -0.00000000 0.05555556 1.0 0.00000000 -0.00000000 0.06666667 1.0 -0.00000000 0.00000000 0.07777778 1.0 -0.00000000 0.00000000 0.08888889 1.0 0.00000000 -0.00000000 0.10000000 1.0 0.00000000 -0.00000000 0.11111111 1.0 -0.00000000 -0.00000000 0.12222222 1.0 0.00000000 -0.00000000 0.13333333 1.0 0.00000000 0.00000000 0.14444444 1.0 -0.00000000 0.00000000 0.15555556 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.17777778 1.0 -0.00000000 0.00000000 0.18888889 1.0 0.00000000 -0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.21111111 1.0 0.00000000 -0.00000000 0.22222222 1.0 -0.00000000 -0.00000000 0.23333333 1.0 -0.00000000 -0.00000000 0.24444444 1.0 -0.00000000 0.00000000 0.25555556 1.0 0.00000000 -0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.28888889 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.31111111 1.0 -0.00000000 0.00000000 0.32222222 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.34444444 1.0 -0.00000000 0.00000000 0.35555556 1.0 -0.00000000 0.00000000 0.36666667 1.0 -0.00000000 0.00000000 0.37777778 1.0 -0.00000000 0.00000000 0.38888889 1.0 0.00000000 -0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.41111111 1.0 -0.00000000 0.00000000 0.42222222 1.0 0.00000000 -0.00000000 0.43333333 1.0 0.00000000 -0.00000000 0.44444444 1.0 0.00000000 -0.00000000 0.45555556 1.0 -0.00000000 -0.00000000 0.46666667 1.0 -0.00000000 0.00000000 0.47777778 1.0 -0.00000000 -0.00000000 0.48888889 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01088173 0.01088173 0.50000000 1.0 -0.02176347 0.02176347 0.50000000 1.0 -0.03264520 0.03264520 0.50000000 1.0 -0.04352693 0.04352693 0.50000000 1.0 -0.05440866 0.05440866 0.50000000 1.0 -0.06529040 0.06529040 0.50000000 1.0 -0.07617213 0.07617213 0.50000000 1.0 -0.08705386 0.08705386 0.50000000 1.0 -0.09793560 0.09793560 0.50000000 1.0 -0.10881733 0.10881733 0.50000000 1.0 -0.11969906 0.11969906 0.50000000 1.0 -0.13058080 0.13058080 0.50000000 1.0 -0.14146253 0.14146253 0.50000000 1.0 -0.15234426 0.15234426 0.50000000 1.0 -0.16322599 0.16322599 0.50000000 1.0 -0.17410773 0.17410773 0.50000000 1.0 -0.18498946 0.18498946 0.50000000 1.0 -0.19587119 0.19587119 0.50000000 1.0 -0.20675293 0.20675293 0.50000000 1.0 -0.21763466 0.21763466 0.50000000 1.0 -0.22851639 0.22851639 0.50000000 1.0 -0.23939813 0.23939813 0.50000000 1.0 -0.25027986 0.25027986 0.50000000 1.0 -0.26116159 0.26116159 0.50000000 1.0 -0.27204332 0.27204332 0.50000000 1.0 -0.27204332 0.27204332 0.50000000 1.0 -0.27964188 0.27964188 0.49240144 1.0 -0.28724044 0.28724044 0.48480289 1.0 -0.29483899 0.29483899 0.47720433 1.0 -0.30243755 0.30243755 0.46960578 1.0 -0.31003610 0.31003610 0.46200722 1.0 -0.31763466 0.31763466 0.45440866 1.0 -0.32523322 0.32523322 0.44681011 1.0 -0.33283177 0.33283177 0.43921155 1.0 -0.34043033 0.34043033 0.43161300 1.0 -0.34802888 0.34802888 0.42401444 1.0 -0.35562744 0.35562744 0.41641589 1.0 -0.36322599 0.36322599 0.40881733 1.0 -0.37082455 0.37082455 0.40121877 1.0 -0.37842311 0.37842311 0.39362022 1.0 -0.38602166 0.38602166 0.38602166 1.0 -0.38602166 0.38602166 0.38602166 1.0 -0.37814367 0.37814367 0.37814367 1.0 -0.37026568 0.37026568 0.37026568 1.0 -0.36238768 0.36238768 0.36238768 1.0 -0.35450969 0.35450969 0.35450969 1.0 -0.34663170 0.34663170 0.34663170 1.0 -0.33875370 0.33875370 0.33875370 1.0 -0.33087571 0.33087571 0.33087571 1.0 -0.32299772 0.32299772 0.32299772 1.0 -0.31511972 0.31511972 0.31511972 1.0 -0.30724173 0.30724173 0.30724173 1.0 -0.29936374 0.29936374 0.29936374 1.0 -0.29148575 0.29148575 0.29148575 1.0 -0.28360775 0.28360775 0.28360775 1.0 -0.27572976 0.27572976 0.27572976 1.0 -0.26785177 0.26785177 0.26785177 1.0 -0.25997377 0.25997377 0.25997377 1.0 -0.25209578 0.25209578 0.25209578 1.0 -0.24421779 0.24421779 0.24421779 1.0 -0.23633979 0.23633979 0.23633979 1.0 -0.22846180 0.22846180 0.22846180 1.0 -0.22058381 0.22058381 0.22058381 1.0 -0.21270581 0.21270581 0.21270581 1.0 -0.20482782 0.20482782 0.20482782 1.0 -0.19694983 0.19694983 0.19694983 1.0 -0.18907183 0.18907183 0.18907183 1.0 -0.18119384 0.18119384 0.18119384 1.0 -0.17331585 0.17331585 0.17331585 1.0 -0.16543786 0.16543786 0.16543786 1.0 -0.15755986 0.15755986 0.15755986 1.0 -0.14968187 0.14968187 0.14968187 1.0 -0.14180388 0.14180388 0.14180388 1.0 -0.13392588 0.13392588 0.13392588 1.0 -0.12604789 0.12604789 0.12604789 1.0 -0.11816990 0.11816990 0.11816990 1.0 -0.11029190 0.11029190 0.11029190 1.0 -0.10241391 0.10241391 0.10241391 1.0 -0.09453592 0.09453592 0.09453592 1.0 -0.08665792 0.08665792 0.08665792 1.0 -0.07877993 0.07877993 0.07877993 1.0 -0.07090194 0.07090194 0.07090194 1.0 -0.06302394 0.06302394 0.06302394 1.0 -0.05514595 0.05514595 0.05514595 1.0 -0.04726796 0.04726796 0.04726796 1.0 -0.03938997 0.03938997 0.03938997 1.0 -0.03151197 0.03151197 0.03151197 1.0 -0.02363398 0.02363398 0.02363398 1.0 -0.01575599 0.01575599 0.01575599 1.0 -0.00787799 0.00787799 0.00787799 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01063830 0.01063830 -0.01063830 1.0 0.02127660 0.02127660 -0.02127660 1.0 0.03191489 0.03191489 -0.03191489 1.0 0.04255319 0.04255319 -0.04255319 1.0 0.05319149 0.05319149 -0.05319149 1.0 0.06382979 0.06382979 -0.06382979 1.0 0.07446809 0.07446809 -0.07446809 1.0 0.08510638 0.08510638 -0.08510638 1.0 0.09574468 0.09574468 -0.09574468 1.0 0.10638298 0.10638298 -0.10638298 1.0 0.11702128 0.11702128 -0.11702128 1.0 0.12765957 0.12765957 -0.12765957 1.0 0.13829787 0.13829787 -0.13829787 1.0 0.14893617 0.14893617 -0.14893617 1.0 0.15957447 0.15957447 -0.15957447 1.0 0.17021277 0.17021277 -0.17021277 1.0 0.18085106 0.18085106 -0.18085106 1.0 0.19148936 0.19148936 -0.19148936 1.0 0.20212766 0.20212766 -0.20212766 1.0 0.21276596 0.21276596 -0.21276596 1.0 0.22340426 0.22340426 -0.22340426 1.0 0.23404255 0.23404255 -0.23404255 1.0 0.24468085 0.24468085 -0.24468085 1.0 0.25531915 0.25531915 -0.25531915 1.0 0.26595745 0.26595745 -0.26595745 1.0 0.27659574 0.27659574 -0.27659574 1.0 0.28723404 0.28723404 -0.28723404 1.0 0.29787234 0.29787234 -0.29787234 1.0 0.30851064 0.30851064 -0.30851064 1.0 0.31914894 0.31914894 -0.31914894 1.0 0.32978723 0.32978723 -0.32978723 1.0 0.34042553 0.34042553 -0.34042553 1.0 0.35106383 0.35106383 -0.35106383 1.0 0.36170213 0.36170213 -0.36170213 1.0 0.37234043 0.37234043 -0.37234043 1.0 0.38297872 0.38297872 -0.38297872 1.0 0.39361702 0.39361702 -0.39361702 1.0 0.40425532 0.40425532 -0.40425532 1.0 0.41489362 0.41489362 -0.41489362 1.0 0.42553191 0.42553191 -0.42553191 1.0 0.43617021 0.43617021 -0.43617021 1.0 0.44680851 0.44680851 -0.44680851 1.0 0.45744681 0.45744681 -0.45744681 1.0 0.46808511 0.46808511 -0.46808511 1.0 0.47872340 0.47872340 -0.47872340 1.0 0.48936170 0.48936170 -0.48936170 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49240144 0.50759856 -0.49240144 1.0 0.48480289 0.51519711 -0.48480289 1.0 0.47720433 0.52279567 -0.47720433 1.0 0.46960578 0.53039422 -0.46960578 1.0 0.46200722 0.53799278 -0.46200722 1.0 0.45440866 0.54559134 -0.45440866 1.0 0.44681011 0.55318989 -0.44681011 1.0 0.43921155 0.56078845 -0.43921155 1.0 0.43161300 0.56838700 -0.43161300 1.0 0.42401444 0.57598556 -0.42401444 1.0 0.41641589 0.58358411 -0.41641589 1.0 0.40881733 0.59118267 -0.40881733 1.0 0.40121877 0.59878123 -0.40121877 1.0 0.39362022 0.60637978 -0.39362022 1.0 0.38602166 0.61397834 -0.38602166 1.0 0.38602166 0.61397834 -0.38602166 1.0 0.37271057 0.61004805 -0.37271057 1.0 0.35939948 0.60611776 -0.35939948 1.0 0.34608839 0.60218748 -0.34608839 1.0 0.33277730 0.59825719 -0.33277730 1.0 0.31946620 0.59432690 -0.31946620 1.0 0.30615511 0.59039661 -0.30615511 1.0 0.29284402 0.58646633 -0.29284402 1.0 0.27953293 0.58253604 -0.27953293 1.0 0.26622184 0.57860575 -0.26622184 1.0 0.25291074 0.57467546 -0.25291074 1.0 0.23959965 0.57074518 -0.23959965 1.0 0.22628856 0.56681489 -0.22628856 1.0 0.21297747 0.56288460 -0.21297747 1.0 0.19966638 0.55895431 -0.19966638 1.0 0.18635529 0.55502403 -0.18635529 1.0 0.17304419 0.55109374 -0.17304419 1.0 0.15973310 0.54716345 -0.15973310 1.0 0.14642201 0.54323316 -0.14642201 1.0 0.13311092 0.53930288 -0.13311092 1.0 0.11979983 0.53537259 -0.11979983 1.0 0.10648873 0.53144230 -0.10648873 1.0 0.09317764 0.52751201 -0.09317764 1.0 0.07986655 0.52358173 -0.07986655 1.0 0.06655546 0.51965144 -0.06655546 1.0 0.05324437 0.51572115 -0.05324437 1.0 0.03993328 0.51179086 -0.03993328 1.0 0.02662218 0.50786058 -0.02662218 1.0 0.01331109 0.50393029 -0.01331109 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00781250 0.49218750 0.00781250 1.0 0.01562500 0.48437500 0.01562500 1.0 0.02343750 0.47656250 0.02343750 1.0 0.03125000 0.46875000 0.03125000 1.0 0.03906250 0.46093750 0.03906250 1.0 0.04687500 0.45312500 0.04687500 1.0 0.05468750 0.44531250 0.05468750 1.0 0.06250000 0.43750000 0.06250000 1.0 0.07031250 0.42968750 0.07031250 1.0 0.07812500 0.42187500 0.07812500 1.0 0.08593750 0.41406250 0.08593750 1.0 0.09375000 0.40625000 0.09375000 1.0 0.10156250 0.39843750 0.10156250 1.0 0.10937500 0.39062500 0.10937500 1.0 0.11718750 0.38281250 0.11718750 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13281250 0.36718750 0.13281250 1.0 0.14062500 0.35937500 0.14062500 1.0 0.14843750 0.35156250 0.14843750 1.0 0.15625000 0.34375000 0.15625000 1.0 0.16406250 0.33593750 0.16406250 1.0 0.17187500 0.32812500 0.17187500 1.0 0.17968750 0.32031250 0.17968750 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19531250 0.30468750 0.19531250 1.0 0.20312500 0.29687500 0.20312500 1.0 0.21093750 0.28906250 0.21093750 1.0 0.21875000 0.28125000 0.21875000 1.0 0.22656250 0.27343750 0.22656250 1.0 0.23437500 0.26562500 0.23437500 1.0 0.24218750 0.25781250 0.24218750 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25735294 0.25735294 0.23464578 1.0 0.26470588 0.26470588 0.21929157 1.0 0.27205882 0.27205882 0.20393735 1.0 0.27941176 0.27941176 0.18858314 1.0 0.28676471 0.28676471 0.17322892 1.0 0.29411765 0.29411765 0.15787471 1.0 0.30147059 0.30147059 0.14252049 1.0 0.30882353 0.30882353 0.12716628 1.0 0.31617647 0.31617647 0.11181206 1.0 0.32352941 0.32352941 0.09645785 1.0 0.33088235 0.33088235 0.08110363 1.0 0.33823529 0.33823529 0.06574941 1.0 0.34558824 0.34558824 0.05039520 1.0 0.35294118 0.35294118 0.03504098 1.0 0.36029412 0.36029412 0.01968677 1.0 0.36764706 0.36764706 0.00433255 1.0 0.37500000 0.37500000 -0.01102166 1.0 0.38235294 0.38235294 -0.02637588 1.0 0.38970588 0.38970588 -0.04173009 1.0 0.39705882 0.39705882 -0.05708431 1.0 0.40441176 0.40441176 -0.07243852 1.0 0.41176471 0.41176471 -0.08779274 1.0 0.41911765 0.41911765 -0.10314696 1.0 0.42647059 0.42647059 -0.11850117 1.0 0.43382353 0.43382353 -0.13385539 1.0 0.44117647 0.44117647 -0.14920960 1.0 0.44852941 0.44852941 -0.16456382 1.0 0.45588235 0.45588235 -0.17991803 1.0 0.46323529 0.46323529 -0.19527225 1.0 0.47058824 0.47058824 -0.21062646 1.0 0.47794118 0.47794118 -0.22598068 1.0 0.48529412 0.48529412 -0.24133489 1.0 0.49264706 0.49264706 -0.25668911 1.0 0.50000000 0.50000000 -0.27204332 1.0 0.50000000 0.50000000 -0.27204332 1.0 0.50000000 0.50000000 -0.28289840 1.0 0.50000000 0.50000000 -0.29375348 1.0 0.50000000 0.50000000 -0.30460856 1.0 0.50000000 0.50000000 -0.31546364 1.0 0.50000000 0.50000000 -0.32631872 1.0 0.50000000 0.50000000 -0.33717380 1.0 0.50000000 0.50000000 -0.34802888 1.0 0.50000000 0.50000000 -0.35888396 1.0 0.50000000 0.50000000 -0.36973904 1.0 0.50000000 0.50000000 -0.38059412 1.0 0.50000000 0.50000000 -0.39144920 1.0 0.50000000 0.50000000 -0.40230428 1.0 0.50000000 0.50000000 -0.41315936 1.0 0.50000000 0.50000000 -0.42401444 1.0 0.50000000 0.50000000 -0.43486952 1.0 0.50000000 0.50000000 -0.44572460 1.0 0.50000000 0.50000000 -0.45657968 1.0 0.50000000 0.50000000 -0.46743476 1.0 0.50000000 0.50000000 -0.47828984 1.0 0.50000000 0.50000000 -0.48914492 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01041667 0.01041667 0.48958333 1.0 0.02083333 0.02083333 0.47916667 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04166667 0.04166667 0.45833333 1.0 0.05208333 0.05208333 0.44791667 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07291667 0.07291667 0.42708333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10416667 0.10416667 0.39583333 1.0 0.11458333 0.11458333 0.38541667 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13541667 0.13541667 0.36458333 1.0 0.14583333 0.14583333 0.35416667 1.0 0.15625000 0.15625000 0.34375000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17708333 0.17708333 0.32291667 1.0 0.18750000 0.18750000 0.31250000 1.0 0.19791667 0.19791667 0.30208333 1.0 0.20833333 0.20833333 0.29166667 1.0 0.21875000 0.21875000 0.28125000 1.0 0.22916667 0.22916667 0.27083333 1.0 0.23958333 0.23958333 0.26041667 1.0 0.25000000 0.25000000 0.25000000 1.0