! Pwscf input file created with pymatgen.py ! Compound: CaC2 &control calculation = 'bands' prefix = 'CaC2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.4153850105787624 celldm(2) = 1.0000000000000000 celldm(3) = 1.8774058617111535 celldm(4) = 0.2450515998406934 celldm(5) = 0.2450515998406934 celldm(6) = 0.4272054892027400 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 373 0.00000000 0.00000000 0.00000000 1.0 0.01000000 0.01000000 -0.00000000 1.0 0.02000000 0.02000000 -0.00000000 1.0 0.03000000 0.03000000 -0.00000000 1.0 0.04000000 0.04000000 -0.00000000 1.0 0.05000000 0.05000000 -0.00000000 1.0 0.06000000 0.06000000 -0.00000000 1.0 0.07000000 0.07000000 0.00000000 1.0 0.08000000 0.08000000 -0.00000000 1.0 0.09000000 0.09000000 0.00000000 1.0 0.10000000 0.10000000 -0.00000000 1.0 0.11000000 0.11000000 -0.00000000 1.0 0.12000000 0.12000000 -0.00000000 1.0 0.13000000 0.13000000 0.00000000 1.0 0.14000000 0.14000000 0.00000000 1.0 0.15000000 0.15000000 -0.00000000 1.0 0.16000000 0.16000000 -0.00000000 1.0 0.17000000 0.17000000 -0.00000000 1.0 0.18000000 0.18000000 0.00000000 1.0 0.19000000 0.19000000 0.00000000 1.0 0.20000000 0.20000000 -0.00000000 1.0 0.21000000 0.21000000 0.00000000 1.0 0.22000000 0.22000000 -0.00000000 1.0 0.23000000 0.23000000 -0.00000000 1.0 0.24000000 0.24000000 -0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26000000 0.26000000 0.00000000 1.0 0.27000000 0.27000000 0.00000000 1.0 0.28000000 0.28000000 0.00000000 1.0 0.29000000 0.29000000 0.00000000 1.0 0.30000000 0.30000000 -0.00000000 1.0 0.31000000 0.31000000 0.00000000 1.0 0.32000000 0.32000000 -0.00000000 1.0 0.33000000 0.33000000 -0.00000000 1.0 0.34000000 0.34000000 -0.00000000 1.0 0.35000000 0.35000000 -0.00000000 1.0 0.36000000 0.36000000 0.00000000 1.0 0.37000000 0.37000000 -0.00000000 1.0 0.38000000 0.38000000 0.00000000 1.0 0.39000000 0.39000000 -0.00000000 1.0 0.40000000 0.40000000 -0.00000000 1.0 0.41000000 0.41000000 0.00000000 1.0 0.42000000 0.42000000 0.00000000 1.0 0.43000000 0.43000000 0.00000000 1.0 0.44000000 0.44000000 -0.00000000 1.0 0.45000000 0.45000000 -0.00000000 1.0 0.46000000 0.46000000 -0.00000000 1.0 0.47000000 0.47000000 0.00000000 1.0 0.48000000 0.48000000 -0.00000000 1.0 0.49000000 0.49000000 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50281317 0.50281317 0.02155242 1.0 0.50562633 0.50562633 0.04310483 1.0 0.50843950 0.50843950 0.06465725 1.0 0.51125266 0.51125266 0.08620967 1.0 0.51406583 0.51406583 0.10776209 1.0 0.51687900 0.51687900 0.12931450 1.0 0.51969216 0.51969216 0.15086692 1.0 0.52250533 0.52250533 0.17241934 1.0 0.52531849 0.52531849 0.19397176 1.0 0.52531849 0.52531849 0.19397176 1.0 0.52363059 0.52363059 0.21437364 1.0 0.52194269 0.52194269 0.23477552 1.0 0.52025480 0.52025480 0.25517740 1.0 0.51856690 0.51856690 0.27557929 1.0 0.51687900 0.51687900 0.29598117 1.0 0.51519110 0.51519110 0.31638305 1.0 0.51350320 0.51350320 0.33678494 1.0 0.51181530 0.51181530 0.35718682 1.0 0.51012740 0.51012740 0.37758870 1.0 0.50843950 0.50843950 0.39799059 1.0 0.50675160 0.50675160 0.41839247 1.0 0.50506370 0.50506370 0.43879435 1.0 0.50337580 0.50337580 0.45919623 1.0 0.50168790 0.50168790 0.47959812 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50650175 0.49349825 0.50000000 1.0 0.51300349 0.48699651 0.50000000 1.0 0.51950524 0.48049476 0.50000000 1.0 0.52600699 0.47399301 0.50000000 1.0 0.53250873 0.46749127 0.50000000 1.0 0.53901048 0.46098952 0.50000000 1.0 0.54551223 0.45448777 0.50000000 1.0 0.55201397 0.44798603 0.50000000 1.0 0.55851572 0.44148428 0.50000000 1.0 0.56501747 0.43498253 0.50000000 1.0 0.57151921 0.42848079 0.50000000 1.0 0.57802096 0.42197904 0.50000000 1.0 0.58452271 0.41547729 0.50000000 1.0 0.59102445 0.40897555 0.50000000 1.0 0.59752620 0.40247380 0.50000000 1.0 0.60402795 0.39597205 0.50000000 1.0 0.61052969 0.38947031 0.50000000 1.0 0.61703144 0.38296856 0.50000000 1.0 0.62353319 0.37646681 0.50000000 1.0 0.63003493 0.36996507 0.50000000 1.0 0.63653668 0.36346332 0.50000000 1.0 0.64303843 0.35696157 0.50000000 1.0 0.64954017 0.35045983 0.50000000 1.0 0.65604192 0.34395808 0.50000000 1.0 0.66254367 0.33745633 0.50000000 1.0 0.66904541 0.33095459 0.50000000 1.0 0.33095459 -0.33095459 0.50000000 1.0 0.32433549 -0.32433549 0.50000000 1.0 0.31771640 -0.31771640 0.50000000 1.0 0.31109731 -0.31109731 0.50000000 1.0 0.30447822 -0.30447822 0.50000000 1.0 0.29785913 -0.29785913 0.50000000 1.0 0.29124004 -0.29124004 0.50000000 1.0 0.28462094 -0.28462094 0.50000000 1.0 0.27800185 -0.27800185 0.50000000 1.0 0.27138276 -0.27138276 0.50000000 1.0 0.26476367 -0.26476367 0.50000000 1.0 0.25814458 -0.25814458 0.50000000 1.0 0.25152549 -0.25152549 0.50000000 1.0 0.24490639 -0.24490639 0.50000000 1.0 0.23828730 -0.23828730 0.50000000 1.0 0.23166821 -0.23166821 0.50000000 1.0 0.22504912 -0.22504912 0.50000000 1.0 0.21843003 -0.21843003 0.50000000 1.0 0.21181094 -0.21181094 0.50000000 1.0 0.20519184 -0.20519184 0.50000000 1.0 0.19857275 -0.19857275 0.50000000 1.0 0.19195366 -0.19195366 0.50000000 1.0 0.18533457 -0.18533457 0.50000000 1.0 0.17871548 -0.17871548 0.50000000 1.0 0.17209638 -0.17209638 0.50000000 1.0 0.16547729 -0.16547729 0.50000000 1.0 0.15885820 -0.15885820 0.50000000 1.0 0.15223911 -0.15223911 0.50000000 1.0 0.14562002 -0.14562002 0.50000000 1.0 0.13900093 -0.13900093 0.50000000 1.0 0.13238183 -0.13238183 0.50000000 1.0 0.12576274 -0.12576274 0.50000000 1.0 0.11914365 -0.11914365 0.50000000 1.0 0.11252456 -0.11252456 0.50000000 1.0 0.10590547 -0.10590547 0.50000000 1.0 0.09928638 -0.09928638 0.50000000 1.0 0.09266728 -0.09266728 0.50000000 1.0 0.08604819 -0.08604819 0.50000000 1.0 0.07942910 -0.07942910 0.50000000 1.0 0.07281001 -0.07281001 0.50000000 1.0 0.06619092 -0.06619092 0.50000000 1.0 0.05957183 -0.05957183 0.50000000 1.0 0.05295273 -0.05295273 0.50000000 1.0 0.04633364 -0.04633364 0.50000000 1.0 0.03971455 -0.03971455 0.50000000 1.0 0.03309546 -0.03309546 0.50000000 1.0 0.02647637 -0.02647637 0.50000000 1.0 0.01985728 -0.01985728 0.50000000 1.0 0.01323818 -0.01323818 0.50000000 1.0 0.00661909 -0.00661909 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01054848 0.01054848 0.50680063 1.0 0.02109696 0.02109696 0.51360126 1.0 0.03164543 0.03164543 0.52040188 1.0 0.04219391 0.04219391 0.52720251 1.0 0.05274239 0.05274239 0.53400314 1.0 0.06329087 0.06329087 0.54080377 1.0 0.07383935 0.07383935 0.54760439 1.0 0.08438782 0.08438782 0.55440502 1.0 0.09493630 0.09493630 0.56120565 1.0 0.10548478 0.10548478 0.56800628 1.0 0.11603326 0.11603326 0.57480690 1.0 0.12658173 0.12658173 0.58160753 1.0 0.13713021 0.13713021 0.58840816 1.0 0.14767869 0.14767869 0.59520879 1.0 0.15822717 0.15822717 0.60200941 1.0 0.16877565 0.16877565 0.60881004 1.0 0.17932412 0.17932412 0.61561067 1.0 0.18987260 0.18987260 0.62241130 1.0 0.20042108 0.20042108 0.62921193 1.0 0.21096956 0.21096956 0.63601255 1.0 0.22151804 0.22151804 0.64281318 1.0 0.23206651 0.23206651 0.64961381 1.0 0.24261499 0.24261499 0.65641444 1.0 0.25316347 0.25316347 0.66321506 1.0 0.26371195 0.26371195 0.67001569 1.0 0.27426043 0.27426043 0.67681632 1.0 0.28480890 0.28480890 0.68361695 1.0 0.29535738 0.29535738 0.69041757 1.0 0.30590586 0.30590586 0.69721820 1.0 0.31645434 0.31645434 0.70401883 1.0 0.32700282 0.32700282 0.71081946 1.0 0.33755129 0.33755129 0.71762009 1.0 0.34809977 0.34809977 0.72442071 1.0 0.35864825 0.35864825 0.73122134 1.0 0.36919673 0.36919673 0.73802197 1.0 0.37974520 0.37974520 0.74482260 1.0 0.39029368 0.39029368 0.75162322 1.0 0.40084216 0.40084216 0.75842385 1.0 0.41139064 0.41139064 0.76522448 1.0 0.42193912 0.42193912 0.77202511 1.0 0.43248759 0.43248759 0.77882573 1.0 0.44303607 0.44303607 0.78562636 1.0 0.45358455 0.45358455 0.79242699 1.0 0.46413303 0.46413303 0.79922762 1.0 0.47468151 0.47468151 0.80602824 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50638391 0.49361609 0.00000000 1.0 0.51276781 0.48723219 0.00000000 1.0 0.51915172 0.48084828 0.00000000 1.0 0.52553563 0.47446437 0.00000000 1.0 0.53191954 0.46808046 0.00000000 1.0 0.53830344 0.46169656 0.00000000 1.0 0.54468735 0.45531265 0.00000000 1.0 0.55107126 0.44892874 0.00000000 1.0 0.55745516 0.44254484 0.00000000 1.0 0.56383907 0.43616093 0.00000000 1.0 0.57022298 0.42977702 0.00000000 1.0 0.57660689 0.42339311 0.00000000 1.0 0.58299079 0.41700921 0.00000000 1.0 0.58937470 0.41062530 0.00000000 1.0 0.59575861 0.40424139 0.00000000 1.0 0.60214251 0.39785749 0.00000000 1.0 0.60852642 0.39147358 0.00000000 1.0 0.61491033 0.38508967 0.00000000 1.0 0.62129424 0.37870576 0.00000000 1.0 0.62767814 0.37232186 0.00000000 1.0 0.63406205 0.36593795 0.00000000 1.0 0.64044596 0.35955404 0.00000000 1.0 0.35955404 -0.35955404 0.00000000 1.0 0.35289563 -0.35289563 0.00000000 1.0 0.34623723 -0.34623723 0.00000000 1.0 0.33957882 -0.33957882 0.00000000 1.0 0.33292041 -0.33292041 0.00000000 1.0 0.32626200 -0.32626200 0.00000000 1.0 0.31960359 -0.31960359 0.00000000 1.0 0.31294519 -0.31294519 0.00000000 1.0 0.30628678 -0.30628678 0.00000000 1.0 0.29962837 -0.29962837 0.00000000 1.0 0.29296996 -0.29296996 0.00000000 1.0 0.28631155 -0.28631155 0.00000000 1.0 0.27965314 -0.27965314 0.00000000 1.0 0.27299474 -0.27299474 0.00000000 1.0 0.26633633 -0.26633633 0.00000000 1.0 0.25967792 -0.25967792 0.00000000 1.0 0.25301951 -0.25301951 0.00000000 1.0 0.24636110 -0.24636110 0.00000000 1.0 0.23970270 -0.23970270 0.00000000 1.0 0.23304429 -0.23304429 0.00000000 1.0 0.22638588 -0.22638588 0.00000000 1.0 0.21972747 -0.21972747 0.00000000 1.0 0.21306906 -0.21306906 0.00000000 1.0 0.20641065 -0.20641065 0.00000000 1.0 0.19975225 -0.19975225 0.00000000 1.0 0.19309384 -0.19309384 0.00000000 1.0 0.18643543 -0.18643543 0.00000000 1.0 0.17977702 -0.17977702 0.00000000 1.0 0.17311861 -0.17311861 0.00000000 1.0 0.16646020 -0.16646020 0.00000000 1.0 0.15980180 -0.15980180 0.00000000 1.0 0.15314339 -0.15314339 0.00000000 1.0 0.14648498 -0.14648498 0.00000000 1.0 0.13982657 -0.13982657 0.00000000 1.0 0.13316816 -0.13316816 0.00000000 1.0 0.12650976 -0.12650976 0.00000000 1.0 0.11985135 -0.11985135 0.00000000 1.0 0.11319294 -0.11319294 0.00000000 1.0 0.10653453 -0.10653453 0.00000000 1.0 0.09987612 -0.09987612 0.00000000 1.0 0.09321771 -0.09321771 0.00000000 1.0 0.08655931 -0.08655931 0.00000000 1.0 0.07990090 -0.07990090 0.00000000 1.0 0.07324249 -0.07324249 0.00000000 1.0 0.06658408 -0.06658408 0.00000000 1.0 0.05992567 -0.05992567 0.00000000 1.0 0.05326727 -0.05326727 0.00000000 1.0 0.04660886 -0.04660886 0.00000000 1.0 0.03995045 -0.03995045 0.00000000 1.0 0.03329204 -0.03329204 0.00000000 1.0 0.02663363 -0.02663363 0.00000000 1.0 0.01997522 -0.01997522 0.00000000 1.0 0.01331682 -0.01331682 0.00000000 1.0 0.00665841 -0.00665841 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01111111 0.00000000 -0.00000000 1.0 0.02222222 0.00000000 -0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.04444444 0.00000000 -0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.07777778 0.00000000 0.00000000 1.0 0.08888889 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.11111111 0.00000000 0.00000000 1.0 0.12222222 0.00000000 -0.00000000 1.0 0.13333333 0.00000000 0.00000000 1.0 0.14444444 0.00000000 -0.00000000 1.0 0.15555556 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17777778 0.00000000 -0.00000000 1.0 0.18888889 0.00000000 -0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.21111111 0.00000000 0.00000000 1.0 0.22222222 0.00000000 0.00000000 1.0 0.23333333 0.00000000 0.00000000 1.0 0.24444444 0.00000000 -0.00000000 1.0 0.25555556 0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.28888889 0.00000000 -0.00000000 1.0 0.30000000 0.00000000 -0.00000000 1.0 0.31111111 0.00000000 0.00000000 1.0 0.32222222 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34444444 0.00000000 0.00000000 1.0 0.35555556 0.00000000 -0.00000000 1.0 0.36666667 0.00000000 -0.00000000 1.0 0.37777778 0.00000000 -0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40000000 0.00000000 -0.00000000 1.0 0.41111111 0.00000000 -0.00000000 1.0 0.42222222 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.45555556 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.47777778 0.00000000 -0.00000000 1.0 0.48888889 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48936170 0.00000000 0.48936170 1.0 0.47872340 0.00000000 0.47872340 1.0 0.46808511 0.00000000 0.46808511 1.0 0.45744681 0.00000000 0.45744681 1.0 0.44680851 0.00000000 0.44680851 1.0 0.43617021 0.00000000 0.43617021 1.0 0.42553191 0.00000000 0.42553191 1.0 0.41489362 0.00000000 0.41489362 1.0 0.40425532 0.00000000 0.40425532 1.0 0.39361702 0.00000000 0.39361702 1.0 0.38297872 0.00000000 0.38297872 1.0 0.37234043 0.00000000 0.37234043 1.0 0.36170213 0.00000000 0.36170213 1.0 0.35106383 0.00000000 0.35106383 1.0 0.34042553 0.00000000 0.34042553 1.0 0.32978723 0.00000000 0.32978723 1.0 0.31914894 0.00000000 0.31914894 1.0 0.30851064 0.00000000 0.30851064 1.0 0.29787234 0.00000000 0.29787234 1.0 0.28723404 0.00000000 0.28723404 1.0 0.27659574 0.00000000 0.27659574 1.0 0.26595745 0.00000000 0.26595745 1.0 0.25531915 0.00000000 0.25531915 1.0 0.24468085 0.00000000 0.24468085 1.0 0.23404255 0.00000000 0.23404255 1.0 0.22340426 0.00000000 0.22340426 1.0 0.21276596 0.00000000 0.21276596 1.0 0.20212766 0.00000000 0.20212766 1.0 0.19148936 0.00000000 0.19148936 1.0 0.18085106 0.00000000 0.18085106 1.0 0.17021277 0.00000000 0.17021277 1.0 0.15957447 0.00000000 0.15957447 1.0 0.14893617 0.00000000 0.14893617 1.0 0.13829787 0.00000000 0.13829787 1.0 0.12765957 0.00000000 0.12765957 1.0 0.11702128 0.00000000 0.11702128 1.0 0.10638298 0.00000000 0.10638298 1.0 0.09574468 0.00000000 0.09574468 1.0 0.08510638 -0.00000000 0.08510638 1.0 0.07446809 0.00000000 0.07446809 1.0 0.06382979 -0.00000000 0.06382979 1.0 0.05319149 0.00000000 0.05319149 1.0 0.04255319 0.00000000 0.04255319 1.0 0.03191489 0.00000000 0.03191489 1.0 0.02127660 -0.00000000 0.02127660 1.0 0.01063830 0.00000000 0.01063830 1.0 0.00000000 0.00000000 0.00000000 1.0