! Pwscf input file created with ciftopw.py ! Compound: Rb2Mn3Se4 &control calculation = 'bands' prefix = 'Rb2Mn3Se4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.2982572713593576 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8046802966919979 celldm(5) = -0.2635016422636517 celldm(6) = 0.0681819389556498 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 235 0.00000000 0.00000000 0.00000000 1.0 -0.00953913 0.00953913 0.00953913 1.0 -0.01907827 0.01907827 0.01907827 1.0 -0.02861740 0.02861740 0.02861740 1.0 -0.03815653 0.03815653 0.03815653 1.0 -0.04769566 0.04769566 0.04769566 1.0 -0.05723480 0.05723480 0.05723480 1.0 -0.06677393 0.06677393 0.06677393 1.0 -0.07631306 0.07631306 0.07631306 1.0 -0.08585220 0.08585220 0.08585220 1.0 -0.09539133 0.09539133 0.09539133 1.0 -0.10493046 0.10493046 0.10493046 1.0 -0.11446959 0.11446959 0.11446959 1.0 -0.12400873 0.12400873 0.12400873 1.0 -0.13354786 0.13354786 0.13354786 1.0 -0.14308699 0.14308699 0.14308699 1.0 -0.15262612 0.15262612 0.15262612 1.0 -0.16216526 0.16216526 0.16216526 1.0 -0.17170439 0.17170439 0.17170439 1.0 -0.18124352 0.18124352 0.18124352 1.0 -0.19078266 0.19078266 0.19078266 1.0 -0.20032179 0.20032179 0.20032179 1.0 -0.20986092 0.20986092 0.20986092 1.0 -0.21940005 0.21940005 0.21940005 1.0 -0.22893919 0.22893919 0.22893919 1.0 -0.23847832 0.23847832 0.23847832 1.0 -0.24801745 0.24801745 0.24801745 1.0 -0.25755659 0.25755659 0.25755659 1.0 -0.26709572 0.26709572 0.26709572 1.0 -0.27663485 0.27663485 0.27663485 1.0 -0.28617398 0.28617398 0.28617398 1.0 -0.29571312 0.29571312 0.29571312 1.0 -0.29571312 0.29571312 0.29571312 1.0 -0.28018750 0.28018750 0.31123873 1.0 -0.26466189 0.26466189 0.32676434 1.0 -0.24913628 0.24913628 0.34228995 1.0 -0.23361067 0.23361067 0.35781557 1.0 -0.21808505 0.21808505 0.37334118 1.0 -0.21808505 0.21808505 0.37334118 1.0 -0.19825914 0.19825914 0.38485562 1.0 -0.17843323 0.17843323 0.39637006 1.0 -0.15860731 0.15860731 0.40788449 1.0 -0.13878140 0.13878140 0.41939893 1.0 -0.11895548 0.11895548 0.43091337 1.0 -0.09912957 0.09912957 0.44242781 1.0 -0.07930366 0.07930366 0.45394225 1.0 -0.05947774 0.05947774 0.46545669 1.0 -0.03965183 0.03965183 0.47697112 1.0 -0.01982591 0.01982591 0.48848556 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02083333 0.02083333 0.47916667 1.0 0.04166667 0.04166667 0.45833333 1.0 0.06250000 0.06250000 0.43750000 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10416667 0.10416667 0.39583333 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14583333 0.14583333 0.35416667 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20833333 0.20833333 0.29166667 1.0 0.22916667 0.22916667 0.27083333 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23214286 0.26785714 0.23214286 1.0 0.21428571 0.28571429 0.21428571 1.0 0.19642857 0.30357143 0.19642857 1.0 0.17857143 0.32142857 0.17857143 1.0 0.16071429 0.33928571 0.16071429 1.0 0.14285714 0.35714286 0.14285714 1.0 0.12500000 0.37500000 0.12500000 1.0 0.10714286 0.39285714 0.10714286 1.0 0.08928571 0.41071429 0.08928571 1.0 0.07142857 0.42857143 0.07142857 1.0 0.05357143 0.44642857 0.05357143 1.0 0.03571429 0.46428571 0.03571429 1.0 0.01785714 0.48214286 0.01785714 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02274716 0.51571438 -0.02274716 1.0 0.04549433 0.53142875 -0.04549433 1.0 0.06824149 0.54714313 -0.06824149 1.0 0.09098865 0.56285750 -0.09098865 1.0 0.11373581 0.57857188 -0.11373581 1.0 0.13648298 0.59428625 -0.13648298 1.0 0.15923014 0.61000063 -0.15923014 1.0 0.18197730 0.62571500 -0.18197730 1.0 0.20472447 0.64142938 -0.20472447 1.0 0.22747163 0.65714376 -0.22747163 1.0 0.25021879 0.67285813 -0.25021879 1.0 0.27296595 0.68857251 -0.27296595 1.0 0.29571312 0.70428688 -0.29571312 1.0 0.29571312 0.70428688 -0.29571312 1.0 0.30499888 0.69500112 -0.30499888 1.0 0.31428465 0.68571535 -0.31428465 1.0 0.32357042 0.67642958 -0.32357042 1.0 0.33285619 0.66714381 -0.33285619 1.0 0.34214195 0.65785805 -0.34214195 1.0 0.35142772 0.64857228 -0.35142772 1.0 0.36071349 0.63928651 -0.36071349 1.0 0.36999926 0.63000074 -0.36999926 1.0 0.37928502 0.62071498 -0.37928502 1.0 0.38857079 0.61142921 -0.38857079 1.0 0.39785656 0.60214344 -0.39785656 1.0 0.40714233 0.59285767 -0.40714233 1.0 0.41642809 0.58357191 -0.41642809 1.0 0.42571386 0.57428614 -0.42571386 1.0 0.43499963 0.56500037 -0.43499963 1.0 0.44428540 0.55571460 -0.44428540 1.0 0.45357116 0.54642884 -0.45357116 1.0 0.46285693 0.53714307 -0.46285693 1.0 0.47214270 0.52785730 -0.47214270 1.0 0.48142847 0.51857153 -0.48142847 1.0 0.49071423 0.50928577 -0.49071423 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.47826087 0.47826087 -0.47826087 1.0 0.45652174 0.45652174 -0.45652174 1.0 0.43478261 0.43478261 -0.43478261 1.0 0.41304348 0.41304348 -0.41304348 1.0 0.39130435 0.39130435 -0.39130435 1.0 0.36956522 0.36956522 -0.36956522 1.0 0.34782609 0.34782609 -0.34782609 1.0 0.32608696 0.32608696 -0.32608696 1.0 0.30434783 0.30434783 -0.30434783 1.0 0.28260870 0.28260870 -0.28260870 1.0 0.26086957 0.26086957 -0.26086957 1.0 0.23913043 0.23913043 -0.23913043 1.0 0.21739130 0.21739130 -0.21739130 1.0 0.19565217 0.19565217 -0.19565217 1.0 0.17391304 0.17391304 -0.17391304 1.0 0.15217391 0.15217391 -0.15217391 1.0 0.13043478 0.13043478 -0.13043478 1.0 0.10869565 0.10869565 -0.10869565 1.0 0.08695652 0.08695652 -0.08695652 1.0 0.06521739 0.06521739 -0.06521739 1.0 0.04347826 0.04347826 -0.04347826 1.0 0.02173913 0.02173913 -0.02173913 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01836400 -0.01836400 0.01836400 1.0 0.03672799 -0.03672799 0.03672799 1.0 0.05509199 -0.05509199 0.05509199 1.0 0.07345599 -0.07345599 0.07345599 1.0 0.09181999 -0.09181999 0.09181999 1.0 0.11018398 -0.11018398 0.11018398 1.0 0.12854798 -0.12854798 0.12854798 1.0 0.14691198 -0.14691198 0.14691198 1.0 0.16527598 -0.16527598 0.16527598 1.0 0.18363997 -0.18363997 0.18363997 1.0 0.20200397 -0.20200397 0.20200397 1.0 0.22036797 -0.22036797 0.22036797 1.0 0.23873196 -0.23873196 0.23873196 1.0 0.25709596 -0.25709596 0.25709596 1.0 0.27545996 -0.27545996 0.27545996 1.0 0.29382396 -0.29382396 0.29382396 1.0 0.31218795 -0.31218795 0.31218795 1.0 0.33055195 -0.33055195 0.33055195 1.0 0.34891595 -0.34891595 0.34891595 1.0 0.36727994 -0.36727994 0.36727994 1.0 0.38564394 -0.38564394 0.38564394 1.0 0.40400794 -0.40400794 0.40400794 1.0 0.42237194 -0.42237194 0.42237194 1.0 0.42237194 -0.42237194 0.42237194 1.0 0.42754714 -0.39421381 0.39421381 1.0 0.43272235 -0.36605568 0.36605568 1.0 0.43789755 -0.33789755 0.33789755 1.0 0.44307275 -0.30973942 0.30973942 1.0 0.44824796 -0.28158129 0.28158129 1.0 0.45342316 -0.25342316 0.25342316 1.0 0.45859837 -0.22526503 0.22526503 1.0 0.46377357 -0.19710690 0.19710690 1.0 0.46894877 -0.16894877 0.16894877 1.0 0.47412398 -0.14079065 0.14079065 1.0 0.47929918 -0.11263252 0.11263252 1.0 0.48447439 -0.08447439 0.08447439 1.0 0.48964959 -0.05631626 0.05631626 1.0 0.49482480 -0.02815813 0.02815813 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.49038462 0.00961538 0.00961538 1.0 0.48076923 0.01923077 0.01923077 1.0 0.47115385 0.02884615 0.02884615 1.0 0.46153846 0.03846154 0.03846154 1.0 0.45192308 0.04807692 0.04807692 1.0 0.44230769 0.05769231 0.05769231 1.0 0.43269231 0.06730769 0.06730769 1.0 0.42307692 0.07692308 0.07692308 1.0 0.41346154 0.08653846 0.08653846 1.0 0.40384615 0.09615385 0.09615385 1.0 0.39423077 0.10576923 0.10576923 1.0 0.38461538 0.11538462 0.11538462 1.0 0.37500000 0.12500000 0.12500000 1.0 0.36538462 0.13461538 0.13461538 1.0 0.35576923 0.14423077 0.14423077 1.0 0.34615385 0.15384615 0.15384615 1.0 0.33653846 0.16346154 0.16346154 1.0 0.32692308 0.17307692 0.17307692 1.0 0.31730769 0.18269231 0.18269231 1.0 0.30769231 0.19230769 0.19230769 1.0 0.29807692 0.20192308 0.20192308 1.0 0.28846154 0.21153846 0.21153846 1.0 0.27884615 0.22115385 0.22115385 1.0 0.26923077 0.23076923 0.23076923 1.0 0.25961538 0.24038462 0.24038462 1.0 0.25000000 0.25000000 0.25000000 1.0 0.21808505 -0.21808505 0.62665882 1.0 0.22737082 -0.22737082 0.61737305 1.0 0.23665659 -0.23665659 0.60808728 1.0 0.24594236 -0.24594236 0.59880152 1.0 0.25522812 -0.25522812 0.58951575 1.0 0.26451389 -0.26451389 0.58022998 1.0 0.27379966 -0.27379966 0.57094422 1.0 0.28308543 -0.28308543 0.56165845 1.0 0.29237119 -0.29237119 0.55237268 1.0 0.30165696 -0.30165696 0.54308691 1.0 0.31094273 -0.31094273 0.53380115 1.0 0.32022850 -0.32022850 0.52451538 1.0 0.32951426 -0.32951426 0.51522961 1.0 0.33880003 -0.33880003 0.50594384 1.0 0.34808580 -0.34808580 0.49665808 1.0 0.35737156 -0.35737156 0.48737231 1.0 0.36665733 -0.36665733 0.47808654 1.0 0.37594310 -0.37594310 0.46880077 1.0 0.38522887 -0.38522887 0.45951501 1.0 0.39451463 -0.39451463 0.45022924 1.0 0.40380040 -0.40380040 0.44094347 1.0 0.41308617 -0.41308617 0.43165770 1.0 0.42237194 -0.42237194 0.42237194 1.0 0.57762806 0.42237194 -0.42237194 1.0 0.56210245 0.43789755 -0.43789755 1.0 0.54657684 0.45342316 -0.45342316 1.0 0.53105123 0.46894877 -0.46894877 1.0 0.51552561 0.48447439 -0.48447439 1.0 0.50000000 0.50000000 -0.50000000 1.0