! Pwscf input file created with ciftopw.py ! Compound: Y3GaCo3 &control calculation = 'bands' prefix = 'Y3GaCo3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3074854190727034 celldm(2) = 1.0000000000000002 celldm(3) = 2.3851923255111216 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7177680827803011 nat = 14 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 318 0.00000000 0.00000000 0.00000000 1.0 0.00646834 0.00646834 0.00000000 1.0 0.01293668 0.01293668 0.00000000 1.0 0.01940503 0.01940503 0.00000000 1.0 0.02587337 0.02587337 0.00000000 1.0 0.03234171 0.03234171 0.00000000 1.0 0.03881005 0.03881005 0.00000000 1.0 0.04527839 0.04527839 0.00000000 1.0 0.05174673 0.05174673 0.00000000 1.0 0.05821508 0.05821508 0.00000000 1.0 0.06468342 0.06468342 0.00000000 1.0 0.07115176 0.07115176 0.00000000 1.0 0.07762010 0.07762010 0.00000000 1.0 0.08408844 0.08408844 0.00000000 1.0 0.09055679 0.09055679 0.00000000 1.0 0.09702513 0.09702513 0.00000000 1.0 0.10349347 0.10349347 0.00000000 1.0 0.10996181 0.10996181 0.00000000 1.0 0.11643015 0.11643015 0.00000000 1.0 0.12289849 0.12289849 0.00000000 1.0 0.12936684 0.12936684 0.00000000 1.0 0.13583518 0.13583518 0.00000000 1.0 0.14230352 0.14230352 0.00000000 1.0 0.14877186 0.14877186 0.00000000 1.0 0.15524020 0.15524020 0.00000000 1.0 0.16170855 0.16170855 0.00000000 1.0 0.16817689 0.16817689 0.00000000 1.0 0.17464523 0.17464523 0.00000000 1.0 0.18111357 0.18111357 0.00000000 1.0 0.18758191 0.18758191 0.00000000 1.0 0.19405025 0.19405025 0.00000000 1.0 0.20051860 0.20051860 0.00000000 1.0 0.20698694 0.20698694 0.00000000 1.0 0.21345528 0.21345528 0.00000000 1.0 0.21992362 0.21992362 0.00000000 1.0 0.22639196 0.22639196 0.00000000 1.0 0.23286031 0.23286031 0.00000000 1.0 0.23932865 0.23932865 0.00000000 1.0 0.24579699 0.24579699 0.00000000 1.0 0.25226533 0.25226533 0.00000000 1.0 0.25873367 0.25873367 0.00000000 1.0 0.26520201 0.26520201 0.00000000 1.0 0.27167036 0.27167036 0.00000000 1.0 0.27813870 0.27813870 0.00000000 1.0 0.28460704 0.28460704 0.00000000 1.0 0.29107538 0.29107538 0.00000000 1.0 0.29107538 0.29107538 0.00000000 1.0 0.27395330 0.30336506 0.00000000 1.0 0.25683122 0.31565475 0.00000000 1.0 0.23970914 0.32794443 0.00000000 1.0 0.22258706 0.34023412 0.00000000 1.0 0.20546498 0.35252380 0.00000000 1.0 0.18834289 0.36481348 0.00000000 1.0 0.17122081 0.37710317 0.00000000 1.0 0.15409873 0.38939285 0.00000000 1.0 0.13697665 0.40168253 0.00000000 1.0 0.11985457 0.41397222 0.00000000 1.0 0.10273249 0.42626190 0.00000000 1.0 0.08561041 0.43855158 0.00000000 1.0 0.06848833 0.45084127 0.00000000 1.0 0.05136624 0.46313095 0.00000000 1.0 0.03424416 0.47542063 0.00000000 1.0 0.01712208 0.48771032 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.03846154 1.0 -0.00000000 0.50000000 0.07692308 1.0 -0.00000000 0.50000000 0.11538462 1.0 -0.00000000 0.50000000 0.15384615 1.0 -0.00000000 0.50000000 0.19230769 1.0 -0.00000000 0.50000000 0.23076923 1.0 -0.00000000 0.50000000 0.26923077 1.0 -0.00000000 0.50000000 0.30769231 1.0 -0.00000000 0.50000000 0.34615385 1.0 -0.00000000 0.50000000 0.38461538 1.0 -0.00000000 0.50000000 0.42307692 1.0 -0.00000000 0.50000000 0.46153846 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01712208 0.48771032 0.50000000 1.0 0.03424416 0.47542063 0.50000000 1.0 0.05136624 0.46313095 0.50000000 1.0 0.06848833 0.45084127 0.50000000 1.0 0.08561041 0.43855158 0.50000000 1.0 0.10273249 0.42626190 0.50000000 1.0 0.11985457 0.41397222 0.50000000 1.0 0.13697665 0.40168253 0.50000000 1.0 0.15409873 0.38939285 0.50000000 1.0 0.17122081 0.37710317 0.50000000 1.0 0.18834289 0.36481348 0.50000000 1.0 0.20546498 0.35252380 0.50000000 1.0 0.22258706 0.34023412 0.50000000 1.0 0.23970914 0.32794443 0.50000000 1.0 0.25683122 0.31565475 0.50000000 1.0 0.27395330 0.30336506 0.50000000 1.0 0.29107538 0.29107538 0.50000000 1.0 0.29107538 0.29107538 0.50000000 1.0 0.28460704 0.28460704 0.50000000 1.0 0.27813870 0.27813870 0.50000000 1.0 0.27167036 0.27167036 0.50000000 1.0 0.26520201 0.26520201 0.50000000 1.0 0.25873367 0.25873367 0.50000000 1.0 0.25226533 0.25226533 0.50000000 1.0 0.24579699 0.24579699 0.50000000 1.0 0.23932865 0.23932865 0.50000000 1.0 0.23286031 0.23286031 0.50000000 1.0 0.22639196 0.22639196 0.50000000 1.0 0.21992362 0.21992362 0.50000000 1.0 0.21345528 0.21345528 0.50000000 1.0 0.20698694 0.20698694 0.50000000 1.0 0.20051860 0.20051860 0.50000000 1.0 0.19405025 0.19405025 0.50000000 1.0 0.18758191 0.18758191 0.50000000 1.0 0.18111357 0.18111357 0.50000000 1.0 0.17464523 0.17464523 0.50000000 1.0 0.16817689 0.16817689 0.50000000 1.0 0.16170855 0.16170855 0.50000000 1.0 0.15524020 0.15524020 0.50000000 1.0 0.14877186 0.14877186 0.50000000 1.0 0.14230352 0.14230352 0.50000000 1.0 0.13583518 0.13583518 0.50000000 1.0 0.12936684 0.12936684 0.50000000 1.0 0.12289849 0.12289849 0.50000000 1.0 0.11643015 0.11643015 0.50000000 1.0 0.10996181 0.10996181 0.50000000 1.0 0.10349347 0.10349347 0.50000000 1.0 0.09702513 0.09702513 0.50000000 1.0 0.09055679 0.09055679 0.50000000 1.0 0.08408844 0.08408844 0.50000000 1.0 0.07762010 0.07762010 0.50000000 1.0 0.07115176 0.07115176 0.50000000 1.0 0.06468342 0.06468342 0.50000000 1.0 0.05821508 0.05821508 0.50000000 1.0 0.05174673 0.05174673 0.50000000 1.0 0.04527839 0.04527839 0.50000000 1.0 0.03881005 0.03881005 0.50000000 1.0 0.03234171 0.03234171 0.50000000 1.0 0.02587337 0.02587337 0.50000000 1.0 0.01940503 0.01940503 0.50000000 1.0 0.01293668 0.01293668 0.50000000 1.0 0.00646834 0.00646834 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 -0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.26923077 1.0 -0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 -0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.07692308 1.0 -0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01562500 0.01562500 0.00000000 1.0 -0.03125000 0.03125000 0.00000000 1.0 -0.04687500 0.04687500 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.07812500 0.07812500 0.00000000 1.0 -0.09375000 0.09375000 0.00000000 1.0 -0.10937500 0.10937500 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.14062500 0.14062500 0.00000000 1.0 -0.15625000 0.15625000 0.00000000 1.0 -0.17187500 0.17187500 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.20312500 0.20312500 0.00000000 1.0 -0.21875000 0.21875000 0.00000000 1.0 -0.23437500 0.23437500 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26562500 0.26562500 0.00000000 1.0 -0.28125000 0.28125000 0.00000000 1.0 -0.29687500 0.29687500 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.32812500 0.32812500 0.00000000 1.0 -0.34375000 0.34375000 0.00000000 1.0 -0.35937500 0.35937500 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.39062500 0.39062500 0.00000000 1.0 -0.40625000 0.40625000 0.00000000 1.0 -0.42187500 0.42187500 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.45312500 0.45312500 0.00000000 1.0 -0.46875000 0.46875000 0.00000000 1.0 -0.48437500 0.48437500 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49366895 0.50633105 0.00000000 1.0 -0.48733790 0.51266210 0.00000000 1.0 -0.48100685 0.51899315 0.00000000 1.0 -0.47467580 0.52532420 0.00000000 1.0 -0.46834475 0.53165525 0.00000000 1.0 -0.46201371 0.53798629 0.00000000 1.0 -0.45568266 0.54431734 0.00000000 1.0 -0.44935161 0.55064839 0.00000000 1.0 -0.44302056 0.55697944 0.00000000 1.0 -0.43668951 0.56331049 0.00000000 1.0 -0.43035846 0.56964154 0.00000000 1.0 -0.42402741 0.57597259 0.00000000 1.0 -0.41769636 0.58230364 0.00000000 1.0 -0.41136531 0.58863469 0.00000000 1.0 -0.40503426 0.59496574 0.00000000 1.0 -0.39870322 0.60129678 0.00000000 1.0 -0.39237217 0.60762783 0.00000000 1.0 -0.38604112 0.61395888 0.00000000 1.0 -0.37971007 0.62028993 0.00000000 1.0 -0.37337902 0.62662098 0.00000000 1.0 -0.36704797 0.63295203 0.00000000 1.0 -0.36071692 0.63928308 0.00000000 1.0 -0.35438587 0.64561413 0.00000000 1.0 -0.34805482 0.65194518 0.00000000 1.0 -0.34172377 0.65827623 0.00000000 1.0 -0.33539272 0.66460728 0.00000000 1.0 -0.32906168 0.67093832 0.00000000 1.0 -0.32273063 0.67726937 0.00000000 1.0 -0.31639958 0.68360042 0.00000000 1.0 -0.31006853 0.68993147 0.00000000 1.0 -0.30373748 0.69626252 0.00000000 1.0 -0.29740643 0.70259357 0.00000000 1.0 -0.29107538 0.70892462 0.00000000 1.0 -0.29107538 0.70892462 0.00000000 1.0 -0.29107538 0.70892462 0.03846154 1.0 -0.29107538 0.70892462 0.07692308 1.0 -0.29107538 0.70892462 0.11538462 1.0 -0.29107538 0.70892462 0.15384615 1.0 -0.29107538 0.70892462 0.19230769 1.0 -0.29107538 0.70892462 0.23076923 1.0 -0.29107538 0.70892462 0.26923077 1.0 -0.29107538 0.70892462 0.30769231 1.0 -0.29107538 0.70892462 0.34615385 1.0 -0.29107538 0.70892462 0.38461538 1.0 -0.29107538 0.70892462 0.42307692 1.0 -0.29107538 0.70892462 0.46153846 1.0 -0.29107538 0.70892462 0.50000000 1.0 -0.29107538 0.70892462 0.50000000 1.0 -0.29740643 0.70259357 0.50000000 1.0 -0.30373748 0.69626252 0.50000000 1.0 -0.31006853 0.68993147 0.50000000 1.0 -0.31639958 0.68360042 0.50000000 1.0 -0.32273063 0.67726937 0.50000000 1.0 -0.32906168 0.67093832 0.50000000 1.0 -0.33539272 0.66460728 0.50000000 1.0 -0.34172377 0.65827623 0.50000000 1.0 -0.34805482 0.65194518 0.50000000 1.0 -0.35438587 0.64561413 0.50000000 1.0 -0.36071692 0.63928308 0.50000000 1.0 -0.36704797 0.63295203 0.50000000 1.0 -0.37337902 0.62662098 0.50000000 1.0 -0.37971007 0.62028993 0.50000000 1.0 -0.38604112 0.61395888 0.50000000 1.0 -0.39237217 0.60762783 0.50000000 1.0 -0.39870322 0.60129678 0.50000000 1.0 -0.40503426 0.59496574 0.50000000 1.0 -0.41136531 0.58863469 0.50000000 1.0 -0.41769636 0.58230364 0.50000000 1.0 -0.42402741 0.57597259 0.50000000 1.0 -0.43035846 0.56964154 0.50000000 1.0 -0.43668951 0.56331049 0.50000000 1.0 -0.44302056 0.55697944 0.50000000 1.0 -0.44935161 0.55064839 0.50000000 1.0 -0.45568266 0.54431734 0.50000000 1.0 -0.46201371 0.53798629 0.50000000 1.0 -0.46834475 0.53165525 0.50000000 1.0 -0.47467580 0.52532420 0.50000000 1.0 -0.48100685 0.51899315 0.50000000 1.0 -0.48733790 0.51266210 0.50000000 1.0 -0.49366895 0.50633105 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46153846 1.0 -0.50000000 0.50000000 0.42307692 1.0 -0.50000000 0.50000000 0.38461538 1.0 -0.50000000 0.50000000 0.34615385 1.0 -0.50000000 0.50000000 0.30769231 1.0 -0.50000000 0.50000000 0.26923077 1.0 -0.50000000 0.50000000 0.23076923 1.0 -0.50000000 0.50000000 0.19230769 1.0 -0.50000000 0.50000000 0.15384615 1.0 -0.50000000 0.50000000 0.11538462 1.0 -0.50000000 0.50000000 0.07692308 1.0 -0.50000000 0.50000000 0.03846154 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01562500 0.01562500 0.50000000 1.0 -0.03125000 0.03125000 0.50000000 1.0 -0.04687500 0.04687500 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.07812500 0.07812500 0.50000000 1.0 -0.09375000 0.09375000 0.50000000 1.0 -0.10937500 0.10937500 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14062500 0.14062500 0.50000000 1.0 -0.15625000 0.15625000 0.50000000 1.0 -0.17187500 0.17187500 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.20312500 0.20312500 0.50000000 1.0 -0.21875000 0.21875000 0.50000000 1.0 -0.23437500 0.23437500 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26562500 0.26562500 0.50000000 1.0 -0.28125000 0.28125000 0.50000000 1.0 -0.29687500 0.29687500 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.32812500 0.32812500 0.50000000 1.0 -0.34375000 0.34375000 0.50000000 1.0 -0.35937500 0.35937500 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39062500 0.39062500 0.50000000 1.0 -0.40625000 0.40625000 0.50000000 1.0 -0.42187500 0.42187500 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.45312500 0.45312500 0.50000000 1.0 -0.46875000 0.46875000 0.50000000 1.0 -0.48437500 0.48437500 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0