! Pwscf input file created with ciftopw.py ! Compound: KP &control calculation = 'bands' prefix = 'KP' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9027875815667308 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3061299849962536 celldm(5) = -0.3061299849962536 celldm(6) = -0.3877400300074925 nat = 4 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 278.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 269 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01666667 1.0 -0.00000000 0.00000000 0.03333333 1.0 -0.00000000 0.00000000 0.05000000 1.0 -0.00000000 0.00000000 0.06666667 1.0 -0.00000000 0.00000000 0.08333333 1.0 -0.00000000 0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.11666667 1.0 -0.00000000 0.00000000 0.13333333 1.0 -0.00000000 0.00000000 0.15000000 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.18333333 1.0 -0.00000000 0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.21666667 1.0 -0.00000000 0.00000000 0.23333333 1.0 -0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.26666667 1.0 -0.00000000 0.00000000 0.28333333 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.31666667 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.35000000 1.0 -0.00000000 0.00000000 0.36666667 1.0 -0.00000000 0.00000000 0.38333333 1.0 -0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.43333333 1.0 -0.00000000 0.00000000 0.45000000 1.0 -0.00000000 0.00000000 0.46666667 1.0 -0.00000000 0.00000000 0.48333333 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01666667 0.01666667 0.50000000 1.0 -0.03333333 0.03333333 0.50000000 1.0 -0.05000000 0.05000000 0.50000000 1.0 -0.06666667 0.06666667 0.50000000 1.0 -0.08333333 0.08333333 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.11666667 0.11666667 0.50000000 1.0 -0.13333333 0.13333333 0.50000000 1.0 -0.15000000 0.15000000 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18333333 0.18333333 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.21666667 0.21666667 0.50000000 1.0 -0.23333333 0.23333333 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26666667 0.26666667 0.50000000 1.0 -0.28333333 0.28333333 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.31666667 0.31666667 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.35000000 0.35000000 0.50000000 1.0 -0.36666667 0.36666667 0.50000000 1.0 -0.38333333 0.38333333 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.41666667 0.41666667 0.50000000 1.0 -0.43333333 0.43333333 0.50000000 1.0 -0.45000000 0.45000000 0.50000000 1.0 -0.46666667 0.46666667 0.50000000 1.0 -0.48333333 0.48333333 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48837209 0.48837209 0.48837209 1.0 -0.47674419 0.47674419 0.47674419 1.0 -0.46511628 0.46511628 0.46511628 1.0 -0.45348837 0.45348837 0.45348837 1.0 -0.44186047 0.44186047 0.44186047 1.0 -0.43023256 0.43023256 0.43023256 1.0 -0.41860465 0.41860465 0.41860465 1.0 -0.40697674 0.40697674 0.40697674 1.0 -0.39534884 0.39534884 0.39534884 1.0 -0.38372093 0.38372093 0.38372093 1.0 -0.37209302 0.37209302 0.37209302 1.0 -0.36046512 0.36046512 0.36046512 1.0 -0.34883721 0.34883721 0.34883721 1.0 -0.33720930 0.33720930 0.33720930 1.0 -0.32558140 0.32558140 0.32558140 1.0 -0.31395349 0.31395349 0.31395349 1.0 -0.30232558 0.30232558 0.30232558 1.0 -0.29069767 0.29069767 0.29069767 1.0 -0.27906977 0.27906977 0.27906977 1.0 -0.26744186 0.26744186 0.26744186 1.0 -0.25581395 0.25581395 0.25581395 1.0 -0.24418605 0.24418605 0.24418605 1.0 -0.23255814 0.23255814 0.23255814 1.0 -0.22093023 0.22093023 0.22093023 1.0 -0.20930233 0.20930233 0.20930233 1.0 -0.19767442 0.19767442 0.19767442 1.0 -0.18604651 0.18604651 0.18604651 1.0 -0.17441860 0.17441860 0.17441860 1.0 -0.16279070 0.16279070 0.16279070 1.0 -0.15116279 0.15116279 0.15116279 1.0 -0.13953488 0.13953488 0.13953488 1.0 -0.12790698 0.12790698 0.12790698 1.0 -0.11627907 0.11627907 0.11627907 1.0 -0.10465116 0.10465116 0.10465116 1.0 -0.09302326 0.09302326 0.09302326 1.0 -0.08139535 0.08139535 0.08139535 1.0 -0.06976744 0.06976744 0.06976744 1.0 -0.05813953 0.05813953 0.05813953 1.0 -0.04651163 0.04651163 0.04651163 1.0 -0.03488372 0.03488372 0.03488372 1.0 -0.02325581 0.02325581 0.02325581 1.0 -0.01162791 0.01162791 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01094409 0.01094409 -0.01094409 1.0 0.02188819 0.02188819 -0.02188819 1.0 0.03283228 0.03283228 -0.03283228 1.0 0.04377638 0.04377638 -0.04377638 1.0 0.05472047 0.05472047 -0.05472047 1.0 0.06566457 0.06566457 -0.06566457 1.0 0.07660866 0.07660866 -0.07660866 1.0 0.08755276 0.08755276 -0.08755276 1.0 0.09849685 0.09849685 -0.09849685 1.0 0.10944094 0.10944094 -0.10944094 1.0 0.12038504 0.12038504 -0.12038504 1.0 0.13132913 0.13132913 -0.13132913 1.0 0.14227323 0.14227323 -0.14227323 1.0 0.15321732 0.15321732 -0.15321732 1.0 0.16416142 0.16416142 -0.16416142 1.0 0.17510551 0.17510551 -0.17510551 1.0 0.18604961 0.18604961 -0.18604961 1.0 0.19699370 0.19699370 -0.19699370 1.0 0.20793779 0.20793779 -0.20793779 1.0 0.21888189 0.21888189 -0.21888189 1.0 0.22982598 0.22982598 -0.22982598 1.0 0.24077008 0.24077008 -0.24077008 1.0 0.25171417 0.25171417 -0.25171417 1.0 0.26265827 0.26265827 -0.26265827 1.0 0.27360236 0.27360236 -0.27360236 1.0 0.28454646 0.28454646 -0.28454646 1.0 0.29549055 0.29549055 -0.29549055 1.0 0.30643464 0.30643464 -0.30643464 1.0 0.31737874 0.31737874 -0.31737874 1.0 0.32832283 0.32832283 -0.32832283 1.0 0.33926693 0.33926693 -0.33926693 1.0 0.35021102 0.35021102 -0.35021102 1.0 0.36115512 0.36115512 -0.36115512 1.0 0.37209921 0.37209921 -0.37209921 1.0 0.38304331 0.38304331 -0.38304331 1.0 0.39398740 0.39398740 -0.39398740 1.0 0.40493149 0.40493149 -0.40493149 1.0 0.41587559 0.41587559 -0.41587559 1.0 0.42681968 0.42681968 -0.42681968 1.0 0.43776378 0.43776378 -0.43776378 1.0 0.44870787 0.44870787 -0.44870787 1.0 0.45965197 0.45965197 -0.45965197 1.0 0.47059606 0.47059606 -0.47059606 1.0 0.47059606 0.47059606 -0.47059606 1.0 0.46446839 0.46446839 -0.45057950 1.0 0.45834072 0.45834072 -0.43056295 1.0 0.45221306 0.45221306 -0.41054639 1.0 0.44608539 0.44608539 -0.39052983 1.0 0.43995772 0.43995772 -0.37051328 1.0 0.43383005 0.43383005 -0.35049672 1.0 0.42770238 0.42770238 -0.33048016 1.0 0.42157471 0.42157471 -0.31046360 1.0 0.41544705 0.41544705 -0.29044705 1.0 0.40931938 0.40931938 -0.27043049 1.0 0.40319171 0.40319171 -0.25041393 1.0 0.39706404 0.39706404 -0.23039737 1.0 0.39093637 0.39093637 -0.21038082 1.0 0.38480870 0.38480870 -0.19036426 1.0 0.37868104 0.37868104 -0.17034770 1.0 0.37255337 0.37255337 -0.15033115 1.0 0.36642570 0.36642570 -0.13031459 1.0 0.36029803 0.36029803 -0.11029803 1.0 0.35417036 0.35417036 -0.09028147 1.0 0.34804269 0.34804269 -0.07026492 1.0 0.34191503 0.34191503 -0.05024836 1.0 0.33578736 0.33578736 -0.03023180 1.0 0.32965969 0.32965969 -0.01021524 1.0 0.32353202 0.32353202 0.00980131 1.0 0.31740435 0.31740435 0.02981787 1.0 0.31127668 0.31127668 0.04983443 1.0 0.30514902 0.30514902 0.06985098 1.0 0.29902135 0.29902135 0.08986754 1.0 0.29289368 0.29289368 0.10988410 1.0 0.28676601 0.28676601 0.12990066 1.0 0.28063834 0.28063834 0.14991721 1.0 0.27451067 0.27451067 0.16993377 1.0 0.26838301 0.26838301 0.18995033 1.0 0.26225534 0.26225534 0.20996689 1.0 0.25612767 0.25612767 0.22998344 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23863636 0.26136364 0.23863636 1.0 0.22727273 0.27272727 0.22727273 1.0 0.21590909 0.28409091 0.21590909 1.0 0.20454545 0.29545455 0.20454545 1.0 0.19318182 0.30681818 0.19318182 1.0 0.18181818 0.31818182 0.18181818 1.0 0.17045455 0.32954545 0.17045455 1.0 0.15909091 0.34090909 0.15909091 1.0 0.14772727 0.35227273 0.14772727 1.0 0.13636364 0.36363636 0.13636364 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11363636 0.38636364 0.11363636 1.0 0.10227273 0.39772727 0.10227273 1.0 0.09090909 0.40909091 0.09090909 1.0 0.07954545 0.42045455 0.07954545 1.0 0.06818182 0.43181818 0.06818182 1.0 0.05681818 0.44318182 0.05681818 1.0 0.04545455 0.45454545 0.04545455 1.0 0.03409091 0.46590909 0.03409091 1.0 0.02272727 0.47727273 0.02272727 1.0 0.01136364 0.48863636 0.01136364 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 -0.01568654 0.50098013 0.01568654 1.0 -0.03137307 0.50196026 0.03137307 1.0 -0.04705961 0.50294039 0.04705961 1.0 -0.06274614 0.50392053 0.06274614 1.0 -0.07843268 0.50490066 0.07843268 1.0 -0.09411921 0.50588079 0.09411921 1.0 -0.10980575 0.50686092 0.10980575 1.0 -0.12549228 0.50784105 0.12549228 1.0 -0.14117882 0.50882118 0.14117882 1.0 -0.15686535 0.50980131 0.15686535 1.0 -0.17255189 0.51078144 0.17255189 1.0 -0.18823842 0.51176158 0.18823842 1.0 -0.20392496 0.51274171 0.20392496 1.0 -0.21961150 0.51372184 0.21961150 1.0 -0.23529803 0.51470197 0.23529803 1.0 -0.25098457 0.51568210 0.25098457 1.0 -0.26667110 0.51666223 0.26667110 1.0 -0.28235764 0.51764236 0.28235764 1.0 -0.29804417 0.51862249 0.29804417 1.0 -0.31373071 0.51960263 0.31373071 1.0 -0.32941724 0.52058276 0.32941724 1.0 -0.34510378 0.52156289 0.34510378 1.0 -0.36079031 0.52254302 0.36079031 1.0 -0.37647685 0.52352315 0.37647685 1.0 -0.39216338 0.52450328 0.39216338 1.0 -0.40784992 0.52548341 0.40784992 1.0 -0.42353646 0.52646354 0.42353646 1.0 -0.43922299 0.52744368 0.43922299 1.0 -0.45490953 0.52842381 0.45490953 1.0 -0.47059606 0.52940394 0.47059606 1.0 -0.47059606 0.52940394 0.47059606 1.0 -0.48039737 0.51960263 0.48039737 1.0 -0.49019869 0.50980131 0.49019869 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01086957 0.01086957 0.48913043 1.0 0.02173913 0.02173913 0.47826087 1.0 0.03260870 0.03260870 0.46739130 1.0 0.04347826 0.04347826 0.45652174 1.0 0.05434783 0.05434783 0.44565217 1.0 0.06521739 0.06521739 0.43478261 1.0 0.07608696 0.07608696 0.42391304 1.0 0.08695652 0.08695652 0.41304348 1.0 0.09782609 0.09782609 0.40217391 1.0 0.10869565 0.10869565 0.39130435 1.0 0.11956522 0.11956522 0.38043478 1.0 0.13043478 0.13043478 0.36956522 1.0 0.14130435 0.14130435 0.35869565 1.0 0.15217391 0.15217391 0.34782609 1.0 0.16304348 0.16304348 0.33695652 1.0 0.17391304 0.17391304 0.32608696 1.0 0.18478261 0.18478261 0.31521739 1.0 0.19565217 0.19565217 0.30434783 1.0 0.20652174 0.20652174 0.29347826 1.0 0.21739130 0.21739130 0.28260870 1.0 0.22826087 0.22826087 0.27173913 1.0 0.23913043 0.23913043 0.26086957 1.0 0.25000000 0.25000000 0.25000000 1.0