! Pwscf input file created with ciftopw.py ! Compound: LiH3C2O5 &control calculation = 'bands' prefix = 'LiH3C2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.4458553484790002 celldm(2) = 1.4822632659044268 celldm(3) = 1.8000586338317213 celldm(4) = 0.1981705820480194 celldm(5) = 0.0881989074168673 celldm(6) = 0.1552276596445236 nat = 11 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-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 313 0.50000000 -0.00000000 -0.00000000 1.0 0.48936170 0.00000000 -0.00000000 1.0 0.47872340 0.00000000 -0.00000000 1.0 0.46808511 -0.00000000 -0.00000000 1.0 0.45744681 -0.00000000 -0.00000000 1.0 0.44680851 0.00000000 -0.00000000 1.0 0.43617021 0.00000000 -0.00000000 1.0 0.42553191 -0.00000000 -0.00000000 1.0 0.41489362 -0.00000000 -0.00000000 1.0 0.40425532 0.00000000 -0.00000000 1.0 0.39361702 0.00000000 -0.00000000 1.0 0.38297872 0.00000000 0.00000000 1.0 0.37234043 -0.00000000 -0.00000000 1.0 0.36170213 -0.00000000 -0.00000000 1.0 0.35106383 0.00000000 -0.00000000 1.0 0.34042553 0.00000000 0.00000000 1.0 0.32978723 -0.00000000 -0.00000000 1.0 0.31914894 0.00000000 -0.00000000 1.0 0.30851064 0.00000000 -0.00000000 1.0 0.29787234 0.00000000 -0.00000000 1.0 0.28723404 0.00000000 -0.00000000 1.0 0.27659574 0.00000000 -0.00000000 1.0 0.26595745 0.00000000 -0.00000000 1.0 0.25531915 -0.00000000 -0.00000000 1.0 0.24468085 -0.00000000 -0.00000000 1.0 0.23404255 -0.00000000 -0.00000000 1.0 0.22340426 0.00000000 -0.00000000 1.0 0.21276596 0.00000000 0.00000000 1.0 0.20212766 0.00000000 -0.00000000 1.0 0.19148936 0.00000000 -0.00000000 1.0 0.18085106 0.00000000 0.00000000 1.0 0.17021277 -0.00000000 -0.00000000 1.0 0.15957447 -0.00000000 -0.00000000 1.0 0.14893617 0.00000000 -0.00000000 1.0 0.13829787 0.00000000 0.00000000 1.0 0.12765957 -0.00000000 -0.00000000 1.0 0.11702128 0.00000000 -0.00000000 1.0 0.10638298 0.00000000 -0.00000000 1.0 0.09574468 -0.00000000 -0.00000000 1.0 0.08510638 -0.00000000 -0.00000000 1.0 0.07446809 0.00000000 -0.00000000 1.0 0.06382979 -0.00000000 -0.00000000 1.0 0.05319149 -0.00000000 -0.00000000 1.0 0.04255319 0.00000000 0.00000000 1.0 0.03191489 0.00000000 0.00000000 1.0 0.02127660 0.00000000 0.00000000 1.0 0.01063830 -0.00000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01515152 0.00000000 1.0 0.00000000 0.03030303 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.06060606 0.00000000 1.0 0.00000000 0.07575758 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.10606061 0.00000000 1.0 0.00000000 0.12121212 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 0.15151515 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.18181818 0.00000000 1.0 0.00000000 0.19696970 0.00000000 1.0 0.00000000 0.21212121 0.00000000 1.0 0.00000000 0.22727273 -0.00000000 1.0 0.00000000 0.24242424 0.00000000 1.0 0.00000000 0.25757576 0.00000000 1.0 0.00000000 0.27272727 0.00000000 1.0 0.00000000 0.28787879 0.00000000 1.0 0.00000000 0.30303030 0.00000000 1.0 0.00000000 0.31818182 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.34848485 0.00000000 1.0 0.00000000 0.36363636 0.00000000 1.0 0.00000000 0.37878788 0.00000000 1.0 0.00000000 0.39393939 0.00000000 1.0 0.00000000 0.40909091 0.00000000 1.0 0.00000000 0.42424242 0.00000000 1.0 0.00000000 0.43939394 0.00000000 1.0 0.00000000 0.45454545 -0.00000000 1.0 0.00000000 0.46969697 0.00000000 1.0 0.00000000 0.48484848 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.49056604 0.49056604 0.00000000 1.0 0.48113208 0.48113208 0.00000000 1.0 0.47169811 0.47169811 0.00000000 1.0 0.46226415 0.46226415 -0.00000000 1.0 0.45283019 0.45283019 -0.00000000 1.0 0.44339623 0.44339623 -0.00000000 1.0 0.43396226 0.43396226 -0.00000000 1.0 0.42452830 0.42452830 -0.00000000 1.0 0.41509434 0.41509434 0.00000000 1.0 0.40566038 0.40566038 -0.00000000 1.0 0.39622642 0.39622642 0.00000000 1.0 0.38679245 0.38679245 0.00000000 1.0 0.37735849 0.37735849 0.00000000 1.0 0.36792453 0.36792453 -0.00000000 1.0 0.35849057 0.35849057 -0.00000000 1.0 0.34905660 0.34905660 -0.00000000 1.0 0.33962264 0.33962264 -0.00000000 1.0 0.33018868 0.33018868 -0.00000000 1.0 0.32075472 0.32075472 0.00000000 1.0 0.31132075 0.31132075 -0.00000000 1.0 0.30188679 0.30188679 -0.00000000 1.0 0.29245283 0.29245283 0.00000000 1.0 0.28301887 0.28301887 -0.00000000 1.0 0.27358491 0.27358491 0.00000000 1.0 0.26415094 0.26415094 -0.00000000 1.0 0.25471698 0.25471698 0.00000000 1.0 0.24528302 0.24528302 0.00000000 1.0 0.23584906 0.23584906 0.00000000 1.0 0.22641509 0.22641509 -0.00000000 1.0 0.21698113 0.21698113 -0.00000000 1.0 0.20754717 0.20754717 -0.00000000 1.0 0.19811321 0.19811321 -0.00000000 1.0 0.18867925 0.18867925 0.00000000 1.0 0.17924528 0.17924528 -0.00000000 1.0 0.16981132 0.16981132 -0.00000000 1.0 0.16037736 0.16037736 -0.00000000 1.0 0.15094340 0.15094340 0.00000000 1.0 0.14150943 0.14150943 -0.00000000 1.0 0.13207547 0.13207547 -0.00000000 1.0 0.12264151 0.12264151 -0.00000000 1.0 0.11320755 0.11320755 0.00000000 1.0 0.10377358 0.10377358 -0.00000000 1.0 0.09433962 0.09433962 -0.00000000 1.0 0.08490566 0.08490566 0.00000000 1.0 0.07547170 0.07547170 0.00000000 1.0 0.06603774 0.06603774 -0.00000000 1.0 0.05660377 0.05660377 -0.00000000 1.0 0.04716981 0.04716981 0.00000000 1.0 0.03773585 0.03773585 -0.00000000 1.0 0.02830189 0.02830189 -0.00000000 1.0 0.01886792 0.01886792 -0.00000000 1.0 0.00943396 0.00943396 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.03703704 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.07407407 1.0 0.00000000 0.00000000 0.09259259 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.12962963 1.0 0.00000000 0.00000000 0.14814815 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18518519 1.0 0.00000000 0.00000000 0.20370370 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.24074074 1.0 0.00000000 0.00000000 0.25925926 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.29629630 1.0 0.00000000 0.00000000 0.31481481 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35185185 1.0 0.00000000 0.00000000 0.37037037 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.40740741 1.0 0.00000000 0.00000000 0.42592593 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.46296296 1.0 0.00000000 0.00000000 0.48148148 1.0 0.00000000 0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.49056604 -0.00000000 0.49056604 1.0 0.48113208 -0.00000000 0.48113208 1.0 0.47169811 0.00000000 0.47169811 1.0 0.46226415 -0.00000000 0.46226415 1.0 0.45283019 0.00000000 0.45283019 1.0 0.44339623 0.00000000 0.44339623 1.0 0.43396226 -0.00000000 0.43396226 1.0 0.42452830 0.00000000 0.42452830 1.0 0.41509434 -0.00000000 0.41509434 1.0 0.40566038 0.00000000 0.40566038 1.0 0.39622642 -0.00000000 0.39622642 1.0 0.38679245 0.00000000 0.38679245 1.0 0.37735849 0.00000000 0.37735849 1.0 0.36792453 0.00000000 0.36792453 1.0 0.35849057 -0.00000000 0.35849057 1.0 0.34905660 0.00000000 0.34905660 1.0 0.33962264 0.00000000 0.33962264 1.0 0.33018868 0.00000000 0.33018868 1.0 0.32075472 0.00000000 0.32075472 1.0 0.31132075 0.00000000 0.31132075 1.0 0.30188679 0.00000000 0.30188679 1.0 0.29245283 0.00000000 0.29245283 1.0 0.28301887 0.00000000 0.28301887 1.0 0.27358491 -0.00000000 0.27358491 1.0 0.26415094 0.00000000 0.26415094 1.0 0.25471698 0.00000000 0.25471698 1.0 0.24528302 -0.00000000 0.24528302 1.0 0.23584906 0.00000000 0.23584906 1.0 0.22641509 0.00000000 0.22641509 1.0 0.21698113 -0.00000000 0.21698113 1.0 0.20754717 -0.00000000 0.20754717 1.0 0.19811321 -0.00000000 0.19811321 1.0 0.18867925 0.00000000 0.18867925 1.0 0.17924528 0.00000000 0.17924528 1.0 0.16981132 0.00000000 0.16981132 1.0 0.16037736 0.00000000 0.16037736 1.0 0.15094340 -0.00000000 0.15094340 1.0 0.14150943 -0.00000000 0.14150943 1.0 0.13207547 0.00000000 0.13207547 1.0 0.12264151 0.00000000 0.12264151 1.0 0.11320755 0.00000000 0.11320755 1.0 0.10377358 0.00000000 0.10377358 1.0 0.09433962 -0.00000000 0.09433962 1.0 0.08490566 -0.00000000 0.08490566 1.0 0.07547170 0.00000000 0.07547170 1.0 0.06603774 0.00000000 0.06603774 1.0 0.05660377 -0.00000000 0.05660377 1.0 0.04716981 0.00000000 0.04716981 1.0 0.03773585 -0.00000000 0.03773585 1.0 0.02830189 0.00000000 0.02830189 1.0 0.01886792 0.00000000 0.01886792 1.0 0.00943396 0.00000000 0.00943396 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01315789 0.01315789 1.0 0.00000000 0.02631579 0.02631579 1.0 0.00000000 0.03947368 0.03947368 1.0 0.00000000 0.05263158 0.05263158 1.0 0.00000000 0.06578947 0.06578947 1.0 0.00000000 0.07894737 0.07894737 1.0 0.00000000 0.09210526 0.09210526 1.0 0.00000000 0.10526316 0.10526316 1.0 0.00000000 0.11842105 0.11842105 1.0 0.00000000 0.13157895 0.13157895 1.0 0.00000000 0.14473684 0.14473684 1.0 0.00000000 0.15789474 0.15789474 1.0 0.00000000 0.17105263 0.17105263 1.0 0.00000000 0.18421053 0.18421053 1.0 0.00000000 0.19736842 0.19736842 1.0 0.00000000 0.21052632 0.21052632 1.0 0.00000000 0.22368421 0.22368421 1.0 0.00000000 0.23684211 0.23684211 1.0 0.00000000 0.25000000 0.25000000 1.0 0.00000000 0.26315789 0.26315789 1.0 0.00000000 0.27631579 0.27631579 1.0 0.00000000 0.28947368 0.28947368 1.0 0.00000000 0.30263158 0.30263158 1.0 0.00000000 0.31578947 0.31578947 1.0 0.00000000 0.32894737 0.32894737 1.0 0.00000000 0.34210526 0.34210526 1.0 0.00000000 0.35526316 0.35526316 1.0 0.00000000 0.36842105 0.36842105 1.0 0.00000000 0.38157895 0.38157895 1.0 0.00000000 0.39473684 0.39473684 1.0 0.00000000 0.40789474 0.40789474 1.0 0.00000000 0.42105263 0.42105263 1.0 0.00000000 0.43421053 0.43421053 1.0 0.00000000 0.44736842 0.44736842 1.0 0.00000000 0.46052632 0.46052632 1.0 0.00000000 0.47368421 0.47368421 1.0 0.00000000 0.48684211 0.48684211 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49090909 0.49090909 0.49090909 1.0 0.48181818 0.48181818 0.48181818 1.0 0.47272727 0.47272727 0.47272727 1.0 0.46363636 0.46363636 0.46363636 1.0 0.45454545 0.45454545 0.45454545 1.0 0.44545455 0.44545455 0.44545455 1.0 0.43636364 0.43636364 0.43636364 1.0 0.42727273 0.42727273 0.42727273 1.0 0.41818182 0.41818182 0.41818182 1.0 0.40909091 0.40909091 0.40909091 1.0 0.40000000 0.40000000 0.40000000 1.0 0.39090909 0.39090909 0.39090909 1.0 0.38181818 0.38181818 0.38181818 1.0 0.37272727 0.37272727 0.37272727 1.0 0.36363636 0.36363636 0.36363636 1.0 0.35454545 0.35454545 0.35454545 1.0 0.34545455 0.34545455 0.34545455 1.0 0.33636364 0.33636364 0.33636364 1.0 0.32727273 0.32727273 0.32727273 1.0 0.31818182 0.31818182 0.31818182 1.0 0.30909091 0.30909091 0.30909091 1.0 0.30000000 0.30000000 0.30000000 1.0 0.29090909 0.29090909 0.29090909 1.0 0.28181818 0.28181818 0.28181818 1.0 0.27272727 0.27272727 0.27272727 1.0 0.26363636 0.26363636 0.26363636 1.0 0.25454545 0.25454545 0.25454545 1.0 0.24545455 0.24545455 0.24545455 1.0 0.23636364 0.23636364 0.23636364 1.0 0.22727273 0.22727273 0.22727273 1.0 0.21818182 0.21818182 0.21818182 1.0 0.20909091 0.20909091 0.20909091 1.0 0.20000000 0.20000000 0.20000000 1.0 0.19090909 0.19090909 0.19090909 1.0 0.18181818 0.18181818 0.18181818 1.0 0.17272727 0.17272727 0.17272727 1.0 0.16363636 0.16363636 0.16363636 1.0 0.15454545 0.15454545 0.15454545 1.0 0.14545455 0.14545455 0.14545455 1.0 0.13636364 0.13636364 0.13636364 1.0 0.12727273 0.12727273 0.12727273 1.0 0.11818182 0.11818182 0.11818182 1.0 0.10909091 0.10909091 0.10909091 1.0 0.10000000 0.10000000 0.10000000 1.0 0.09090909 0.09090909 0.09090909 1.0 0.08181818 0.08181818 0.08181818 1.0 0.07272727 0.07272727 0.07272727 1.0 0.06363636 0.06363636 0.06363636 1.0 0.05454545 0.05454545 0.05454545 1.0 0.04545455 0.04545455 0.04545455 1.0 0.03636364 0.03636364 0.03636364 1.0 0.02727273 0.02727273 0.02727273 1.0 0.01818182 0.01818182 0.01818182 1.0 0.00909091 0.00909091 0.00909091 1.0 0.00000000 0.00000000 0.00000000 1.0