! Pwscf input file created with ciftopw.py ! Compound: Cs2LiAsO4 &control calculation = 'bands' prefix = 'Cs2LiAsO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8598613826944117 celldm(2) = 1.0000000000000002 celldm(3) = 1.2045296190111421 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6159653852828759 nat = 16 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 0.00937614 0.00937614 0.00000000 1.0 0.01875228 0.01875228 0.00000000 1.0 0.02812842 0.02812842 0.00000000 1.0 0.03750455 0.03750455 0.00000000 1.0 0.04688069 0.04688069 0.00000000 1.0 0.05625683 0.05625683 0.00000000 1.0 0.06563297 0.06563297 0.00000000 1.0 0.07500911 0.07500911 0.00000000 1.0 0.08438525 0.08438525 0.00000000 1.0 0.09376138 0.09376138 0.00000000 1.0 0.10313752 0.10313752 0.00000000 1.0 0.11251366 0.11251366 0.00000000 1.0 0.12188980 0.12188980 0.00000000 1.0 0.13126594 0.13126594 0.00000000 1.0 0.14064208 0.14064208 0.00000000 1.0 0.15001821 0.15001821 0.00000000 1.0 0.15939435 0.15939435 0.00000000 1.0 0.16877049 0.16877049 0.00000000 1.0 0.17814663 0.17814663 0.00000000 1.0 0.18752277 0.18752277 0.00000000 1.0 0.19689891 0.19689891 0.00000000 1.0 0.20627505 0.20627505 0.00000000 1.0 0.21565118 0.21565118 0.00000000 1.0 0.22502732 0.22502732 0.00000000 1.0 0.23440346 0.23440346 0.00000000 1.0 0.24377960 0.24377960 0.00000000 1.0 0.25315574 0.25315574 0.00000000 1.0 0.26253188 0.26253188 0.00000000 1.0 0.27190801 0.27190801 0.00000000 1.0 0.28128415 0.28128415 0.00000000 1.0 0.29066029 0.29066029 0.00000000 1.0 0.30003643 0.30003643 0.00000000 1.0 0.30941257 0.30941257 0.00000000 1.0 0.30941257 0.30941257 0.00000000 1.0 0.28878506 0.32211840 0.00000000 1.0 0.26815756 0.33482423 0.00000000 1.0 0.24753005 0.34753005 0.00000000 1.0 0.22690255 0.36023588 0.00000000 1.0 0.20627505 0.37294171 0.00000000 1.0 0.18564754 0.38564754 0.00000000 1.0 0.16502004 0.39835337 0.00000000 1.0 0.14439253 0.41105920 0.00000000 1.0 0.12376503 0.42376503 0.00000000 1.0 0.10313752 0.43647086 0.00000000 1.0 0.08251002 0.44917668 0.00000000 1.0 0.06188251 0.46188251 0.00000000 1.0 0.04125501 0.47458834 0.00000000 1.0 0.02062750 0.48729417 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02500000 1.0 -0.00000000 0.50000000 0.05000000 1.0 -0.00000000 0.50000000 0.07500000 1.0 -0.00000000 0.50000000 0.10000000 1.0 -0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.15000000 1.0 -0.00000000 0.50000000 0.17500000 1.0 -0.00000000 0.50000000 0.20000000 1.0 -0.00000000 0.50000000 0.22500000 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.27500000 1.0 -0.00000000 0.50000000 0.30000000 1.0 -0.00000000 0.50000000 0.32500000 1.0 -0.00000000 0.50000000 0.35000000 1.0 -0.00000000 0.50000000 0.37500000 1.0 -0.00000000 0.50000000 0.40000000 1.0 -0.00000000 0.50000000 0.42500000 1.0 -0.00000000 0.50000000 0.45000000 1.0 -0.00000000 0.50000000 0.47500000 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02062750 0.48729417 0.50000000 1.0 0.04125501 0.47458834 0.50000000 1.0 0.06188251 0.46188251 0.50000000 1.0 0.08251002 0.44917668 0.50000000 1.0 0.10313752 0.43647086 0.50000000 1.0 0.12376503 0.42376503 0.50000000 1.0 0.14439253 0.41105920 0.50000000 1.0 0.16502004 0.39835337 0.50000000 1.0 0.18564754 0.38564754 0.50000000 1.0 0.20627505 0.37294171 0.50000000 1.0 0.22690255 0.36023588 0.50000000 1.0 0.24753005 0.34753005 0.50000000 1.0 0.26815756 0.33482423 0.50000000 1.0 0.28878506 0.32211840 0.50000000 1.0 0.30941257 0.30941257 0.50000000 1.0 0.30941257 0.30941257 0.50000000 1.0 0.30003643 0.30003643 0.50000000 1.0 0.29066029 0.29066029 0.50000000 1.0 0.28128415 0.28128415 0.50000000 1.0 0.27190801 0.27190801 0.50000000 1.0 0.26253188 0.26253188 0.50000000 1.0 0.25315574 0.25315574 0.50000000 1.0 0.24377960 0.24377960 0.50000000 1.0 0.23440346 0.23440346 0.50000000 1.0 0.22502732 0.22502732 0.50000000 1.0 0.21565118 0.21565118 0.50000000 1.0 0.20627505 0.20627505 0.50000000 1.0 0.19689891 0.19689891 0.50000000 1.0 0.18752277 0.18752277 0.50000000 1.0 0.17814663 0.17814663 0.50000000 1.0 0.16877049 0.16877049 0.50000000 1.0 0.15939435 0.15939435 0.50000000 1.0 0.15001821 0.15001821 0.50000000 1.0 0.14064208 0.14064208 0.50000000 1.0 0.13126594 0.13126594 0.50000000 1.0 0.12188980 0.12188980 0.50000000 1.0 0.11251366 0.11251366 0.50000000 1.0 0.10313752 0.10313752 0.50000000 1.0 0.09376138 0.09376138 0.50000000 1.0 0.08438525 0.08438525 0.50000000 1.0 0.07500911 0.07500911 0.50000000 1.0 0.06563297 0.06563297 0.50000000 1.0 0.05625683 0.05625683 0.50000000 1.0 0.04688069 0.04688069 0.50000000 1.0 0.03750455 0.03750455 0.50000000 1.0 0.02812842 0.02812842 0.50000000 1.0 0.01875228 0.01875228 0.50000000 1.0 0.00937614 0.00937614 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.47500000 1.0 -0.00000000 0.00000000 0.45000000 1.0 -0.00000000 0.00000000 0.42500000 1.0 0.00000000 -0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.35000000 1.0 0.00000000 -0.00000000 0.32500000 1.0 -0.00000000 0.00000000 0.30000000 1.0 0.00000000 -0.00000000 0.27500000 1.0 -0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 -0.00000000 0.20000000 1.0 0.00000000 -0.00000000 0.17500000 1.0 -0.00000000 0.00000000 0.15000000 1.0 -0.00000000 0.00000000 0.12500000 1.0 -0.00000000 0.00000000 0.10000000 1.0 0.00000000 -0.00000000 0.07500000 1.0 0.00000000 -0.00000000 0.05000000 1.0 0.00000000 -0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01923077 0.01923077 0.00000000 1.0 -0.03846154 0.03846154 0.00000000 1.0 -0.05769231 0.05769231 0.00000000 1.0 -0.07692308 0.07692308 0.00000000 1.0 -0.09615385 0.09615385 0.00000000 1.0 -0.11538462 0.11538462 0.00000000 1.0 -0.13461538 0.13461538 0.00000000 1.0 -0.15384615 0.15384615 0.00000000 1.0 -0.17307692 0.17307692 0.00000000 1.0 -0.19230769 0.19230769 0.00000000 1.0 -0.21153846 0.21153846 0.00000000 1.0 -0.23076923 0.23076923 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26923077 0.26923077 0.00000000 1.0 -0.28846154 0.28846154 0.00000000 1.0 -0.30769231 0.30769231 0.00000000 1.0 -0.32692308 0.32692308 0.00000000 1.0 -0.34615385 0.34615385 0.00000000 1.0 -0.36538462 0.36538462 0.00000000 1.0 -0.38461538 0.38461538 0.00000000 1.0 -0.40384615 0.40384615 0.00000000 1.0 -0.42307692 0.42307692 0.00000000 1.0 -0.44230769 0.44230769 0.00000000 1.0 -0.46153846 0.46153846 0.00000000 1.0 -0.48076923 0.48076923 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49092441 0.50907559 0.00000000 1.0 -0.48184882 0.51815118 0.00000000 1.0 -0.47277322 0.52722678 0.00000000 1.0 -0.46369763 0.53630237 0.00000000 1.0 -0.45462204 0.54537796 0.00000000 1.0 -0.44554645 0.55445355 0.00000000 1.0 -0.43647086 0.56352914 0.00000000 1.0 -0.42739526 0.57260474 0.00000000 1.0 -0.41831967 0.58168033 0.00000000 1.0 -0.40924408 0.59075592 0.00000000 1.0 -0.40016849 0.59983151 0.00000000 1.0 -0.39109290 0.60890710 0.00000000 1.0 -0.38201730 0.61798270 0.00000000 1.0 -0.37294171 0.62705829 0.00000000 1.0 -0.36386612 0.63613388 0.00000000 1.0 -0.35479053 0.64520947 0.00000000 1.0 -0.34571494 0.65428506 0.00000000 1.0 -0.33663934 0.66336066 0.00000000 1.0 -0.32756375 0.67243625 0.00000000 1.0 -0.31848816 0.68151184 0.00000000 1.0 -0.30941257 0.69058743 0.00000000 1.0 -0.30941257 0.69058743 0.00000000 1.0 -0.30941257 0.69058743 0.02500000 1.0 -0.30941257 0.69058743 0.05000000 1.0 -0.30941257 0.69058743 0.07500000 1.0 -0.30941257 0.69058743 0.10000000 1.0 -0.30941257 0.69058743 0.12500000 1.0 -0.30941257 0.69058743 0.15000000 1.0 -0.30941257 0.69058743 0.17500000 1.0 -0.30941257 0.69058743 0.20000000 1.0 -0.30941257 0.69058743 0.22500000 1.0 -0.30941257 0.69058743 0.25000000 1.0 -0.30941257 0.69058743 0.27500000 1.0 -0.30941257 0.69058743 0.30000000 1.0 -0.30941257 0.69058743 0.32500000 1.0 -0.30941257 0.69058743 0.35000000 1.0 -0.30941257 0.69058743 0.37500000 1.0 -0.30941257 0.69058743 0.40000000 1.0 -0.30941257 0.69058743 0.42500000 1.0 -0.30941257 0.69058743 0.45000000 1.0 -0.30941257 0.69058743 0.47500000 1.0 -0.30941257 0.69058743 0.50000000 1.0 -0.30941257 0.69058743 0.50000000 1.0 -0.31848816 0.68151184 0.50000000 1.0 -0.32756375 0.67243625 0.50000000 1.0 -0.33663934 0.66336066 0.50000000 1.0 -0.34571494 0.65428506 0.50000000 1.0 -0.35479053 0.64520947 0.50000000 1.0 -0.36386612 0.63613388 0.50000000 1.0 -0.37294171 0.62705829 0.50000000 1.0 -0.38201730 0.61798270 0.50000000 1.0 -0.39109290 0.60890710 0.50000000 1.0 -0.40016849 0.59983151 0.50000000 1.0 -0.40924408 0.59075592 0.50000000 1.0 -0.41831967 0.58168033 0.50000000 1.0 -0.42739526 0.57260474 0.50000000 1.0 -0.43647086 0.56352914 0.50000000 1.0 -0.44554645 0.55445355 0.50000000 1.0 -0.45462204 0.54537796 0.50000000 1.0 -0.46369763 0.53630237 0.50000000 1.0 -0.47277322 0.52722678 0.50000000 1.0 -0.48184882 0.51815118 0.50000000 1.0 -0.49092441 0.50907559 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47500000 1.0 -0.50000000 0.50000000 0.45000000 1.0 -0.50000000 0.50000000 0.42500000 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35000000 1.0 -0.50000000 0.50000000 0.32500000 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.27500000 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22500000 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.17500000 1.0 -0.50000000 0.50000000 0.15000000 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.07500000 1.0 -0.50000000 0.50000000 0.05000000 1.0 -0.50000000 0.50000000 0.02500000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01923077 0.01923077 0.50000000 1.0 -0.03846154 0.03846154 0.50000000 1.0 -0.05769231 0.05769231 0.50000000 1.0 -0.07692308 0.07692308 0.50000000 1.0 -0.09615385 0.09615385 0.50000000 1.0 -0.11538462 0.11538462 0.50000000 1.0 -0.13461538 0.13461538 0.50000000 1.0 -0.15384615 0.15384615 0.50000000 1.0 -0.17307692 0.17307692 0.50000000 1.0 -0.19230769 0.19230769 0.50000000 1.0 -0.21153846 0.21153846 0.50000000 1.0 -0.23076923 0.23076923 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26923077 0.26923077 0.50000000 1.0 -0.28846154 0.28846154 0.50000000 1.0 -0.30769231 0.30769231 0.50000000 1.0 -0.32692308 0.32692308 0.50000000 1.0 -0.34615385 0.34615385 0.50000000 1.0 -0.36538462 0.36538462 0.50000000 1.0 -0.38461538 0.38461538 0.50000000 1.0 -0.40384615 0.40384615 0.50000000 1.0 -0.42307692 0.42307692 0.50000000 1.0 -0.44230769 0.44230769 0.50000000 1.0 -0.46153846 0.46153846 0.50000000 1.0 -0.48076923 0.48076923 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0