! Pwscf input file created with pymatgen.py ! Compound: LiTaO3 &control calculation = 'bands' prefix = 'LiTaO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3308397409747545 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5567948853938507 celldm(5) = 0.5567948853938507 celldm(6) = 0.5567948853938507 nat = 10 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 411.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 0.01315789 -0.00000000 0.00000000 1.0 0.02631579 -0.00000000 0.00000000 1.0 0.03947368 -0.00000000 0.00000000 1.0 0.05263158 -0.00000000 0.00000000 1.0 0.06578947 0.00000000 0.00000000 1.0 0.07894737 -0.00000000 0.00000000 1.0 0.09210526 -0.00000000 0.00000000 1.0 0.10526316 -0.00000000 0.00000000 1.0 0.11842105 0.00000000 0.00000000 1.0 0.13157895 0.00000000 0.00000000 1.0 0.14473684 0.00000000 0.00000000 1.0 0.15789474 -0.00000000 0.00000000 1.0 0.17105263 0.00000000 0.00000000 1.0 0.18421053 -0.00000000 0.00000000 1.0 0.19736842 -0.00000000 0.00000000 1.0 0.21052632 -0.00000000 0.00000000 1.0 0.22368421 0.00000000 0.00000000 1.0 0.23684211 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26315789 0.00000000 0.00000000 1.0 0.27631579 -0.00000000 0.00000000 1.0 0.28947368 0.00000000 0.00000000 1.0 0.30263158 0.00000000 0.00000000 1.0 0.31578947 -0.00000000 0.00000000 1.0 0.32894737 -0.00000000 0.00000000 1.0 0.34210526 0.00000000 0.00000000 1.0 0.35526316 0.00000000 0.00000000 1.0 0.36842105 -0.00000000 0.00000000 1.0 0.38157895 0.00000000 0.00000000 1.0 0.39473684 -0.00000000 0.00000000 1.0 0.40789474 -0.00000000 0.00000000 1.0 0.42105263 -0.00000000 0.00000000 1.0 0.43421053 0.00000000 0.00000000 1.0 0.44736842 0.00000000 0.00000000 1.0 0.46052632 0.00000000 0.00000000 1.0 0.47368421 0.00000000 0.00000000 1.0 0.48684211 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00815739 -0.00815739 1.0 0.50000000 0.01631478 -0.01631478 1.0 0.50000000 0.02447217 -0.02447217 1.0 0.50000000 0.03262957 -0.03262957 1.0 0.50000000 0.04078696 -0.04078696 1.0 0.50000000 0.04894435 -0.04894435 1.0 0.50000000 0.05710174 -0.05710174 1.0 0.50000000 0.06525913 -0.06525913 1.0 0.50000000 0.07341652 -0.07341652 1.0 0.50000000 0.08157392 -0.08157392 1.0 0.50000000 0.08973131 -0.08973131 1.0 0.50000000 0.09788870 -0.09788870 1.0 0.50000000 0.10604609 -0.10604609 1.0 0.50000000 0.11420348 -0.11420348 1.0 0.50000000 0.12236087 -0.12236087 1.0 0.50000000 0.13051826 -0.13051826 1.0 0.50000000 0.13867566 -0.13867566 1.0 0.50000000 0.14683305 -0.14683305 1.0 0.50000000 0.15499044 -0.15499044 1.0 0.50000000 0.16314783 -0.16314783 1.0 0.50000000 0.17130522 -0.17130522 1.0 0.50000000 0.17946261 -0.17946261 1.0 0.50000000 0.18762001 -0.18762001 1.0 0.50000000 0.19577740 -0.19577740 1.0 0.50000000 0.20393479 -0.20393479 1.0 0.50000000 0.21209218 -0.21209218 1.0 0.50000000 0.22024957 -0.22024957 1.0 0.50000000 0.22840696 -0.22840696 1.0 0.50000000 0.23656435 -0.23656435 1.0 0.76343565 0.50000000 0.23656435 1.0 0.75545275 0.50000000 0.24454725 1.0 0.74746985 0.50000000 0.25253015 1.0 0.73948695 0.50000000 0.26051305 1.0 0.73150405 0.50000000 0.26849595 1.0 0.72352115 0.50000000 0.27647885 1.0 0.71553826 0.50000000 0.28446174 1.0 0.70755536 0.50000000 0.29244464 1.0 0.69957246 0.50000000 0.30042754 1.0 0.69158956 0.50000000 0.30841044 1.0 0.68360666 0.50000000 0.31639334 1.0 0.67562376 0.50000000 0.32437624 1.0 0.66764087 0.50000000 0.33235913 1.0 0.65965797 0.50000000 0.34034203 1.0 0.65167507 0.50000000 0.34832493 1.0 0.64369217 0.50000000 0.35630783 1.0 0.63570927 0.50000000 0.36429073 1.0 0.62772637 0.50000000 0.37227363 1.0 0.61974348 0.50000000 0.38025652 1.0 0.61176058 0.50000000 0.38823942 1.0 0.60377768 0.50000000 0.39622232 1.0 0.59579478 0.50000000 0.40420522 1.0 0.58781188 0.50000000 0.41218812 1.0 0.57982898 0.50000000 0.42017102 1.0 0.57184609 0.50000000 0.42815391 1.0 0.56386319 0.50000000 0.43613681 1.0 0.55588029 0.50000000 0.44411971 1.0 0.54789739 0.50000000 0.45210261 1.0 0.53991449 0.50000000 0.46008551 1.0 0.53193159 0.50000000 0.46806841 1.0 0.52394870 0.50000000 0.47605130 1.0 0.51596580 0.50000000 0.48403420 1.0 0.50798290 0.50000000 0.49201710 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.48571429 0.48571429 1.0 0.47142857 0.47142857 0.47142857 1.0 0.45714286 0.45714286 0.45714286 1.0 0.44285714 0.44285714 0.44285714 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41428571 0.41428571 0.41428571 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38571429 0.38571429 0.38571429 1.0 0.37142857 0.37142857 0.37142857 1.0 0.35714286 0.35714286 0.35714286 1.0 0.34285714 0.34285714 0.34285714 1.0 0.32857143 0.32857143 0.32857143 1.0 0.31428571 0.31428571 0.31428571 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28571429 0.28571429 0.28571429 1.0 0.27142857 0.27142857 0.27142857 1.0 0.25714286 0.25714286 0.25714286 1.0 0.24285714 0.24285714 0.24285714 1.0 0.22857143 0.22857143 0.22857143 1.0 0.21428571 0.21428571 0.21428571 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18571429 0.18571429 0.18571429 1.0 0.17142857 0.17142857 0.17142857 1.0 0.15714286 0.15714286 0.15714286 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12857143 0.12857143 0.12857143 1.0 0.11428571 0.11428571 0.11428571 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08571429 0.08571429 0.08571429 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05714286 0.05714286 0.05714286 1.0 0.04285714 0.04285714 0.04285714 1.0 0.02857143 0.02857143 0.02857143 1.0 0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00818405 0.00000000 -0.00818405 1.0 0.01636810 0.00000000 -0.01636810 1.0 0.02455215 -0.00000000 -0.02455215 1.0 0.03273619 0.00000000 -0.03273619 1.0 0.04092024 0.00000000 -0.04092024 1.0 0.04910429 -0.00000000 -0.04910429 1.0 0.05728834 -0.00000000 -0.05728834 1.0 0.06547239 0.00000000 -0.06547239 1.0 0.07365644 -0.00000000 -0.07365644 1.0 0.08184048 0.00000000 -0.08184048 1.0 0.09002453 -0.00000000 -0.09002453 1.0 0.09820858 -0.00000000 -0.09820858 1.0 0.10639263 0.00000000 -0.10639263 1.0 0.11457668 -0.00000000 -0.11457668 1.0 0.12276073 -0.00000000 -0.12276073 1.0 0.13094477 0.00000000 -0.13094477 1.0 0.13912882 -0.00000000 -0.13912882 1.0 0.14731287 -0.00000000 -0.14731287 1.0 0.15549692 -0.00000000 -0.15549692 1.0 0.16368097 0.00000000 -0.16368097 1.0 0.17186502 -0.00000000 -0.17186502 1.0 0.18004906 -0.00000000 -0.18004906 1.0 0.18823311 0.00000000 -0.18823311 1.0 0.19641716 -0.00000000 -0.19641716 1.0 0.20460121 0.00000000 -0.20460121 1.0 0.21278526 0.00000000 -0.21278526 1.0 0.22096931 -0.00000000 -0.22096931 1.0 0.22915335 -0.00000000 -0.22915335 1.0 0.23733740 0.00000000 -0.23733740 1.0 0.24552145 -0.00000000 -0.24552145 1.0 0.25370550 -0.00000000 -0.25370550 1.0 0.26188955 0.00000000 -0.26188955 1.0 0.27007360 -0.00000000 -0.27007360 1.0 0.27825765 -0.00000000 -0.27825765 1.0 0.28644169 0.00000000 -0.28644169 1.0 0.29462574 -0.00000000 -0.29462574 1.0 0.30280979 -0.00000000 -0.30280979 1.0 0.31099384 -0.00000000 -0.31099384 1.0 0.31917789 -0.00000000 -0.31917789 1.0 0.32736194 0.00000000 -0.32736194 1.0 0.33554598 0.00000000 -0.33554598 1.0 0.34373003 -0.00000000 -0.34373003 1.0 0.35191408 0.00000000 -0.35191408 1.0 0.36009813 -0.00000000 -0.36009813 1.0 0.36828218 -0.00000000 -0.36828218 1.0 0.63171782 0.36828218 0.00000000 1.0 0.62396972 0.37603028 0.00000000 1.0 0.61622161 0.38377839 0.00000000 1.0 0.60847350 0.39152650 0.00000000 1.0 0.60072539 0.39927461 0.00000000 1.0 0.59297729 0.40702271 0.00000000 1.0 0.58522918 0.41477082 0.00000000 1.0 0.57748107 0.42251893 0.00000000 1.0 0.56973296 0.43026704 0.00000000 1.0 0.56198486 0.43801514 0.00000000 1.0 0.55423675 0.44576325 0.00000000 1.0 0.54648864 0.45351136 0.00000000 1.0 0.53874054 0.46125946 0.00000000 1.0 0.53099243 0.46900757 0.00000000 1.0 0.52324432 0.47675568 0.00000000 1.0 0.51549621 0.48450379 0.00000000 1.0 0.50774811 0.49225189 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50940842 0.50940842 0.01689745 1.0 0.51881683 0.51881683 0.03379491 1.0 0.52822525 0.52822525 0.05069236 1.0 0.53763366 0.53763366 0.06758982 1.0 0.54704208 0.54704208 0.08448727 1.0 0.55645050 0.55645050 0.10138472 1.0 0.56585891 0.56585891 0.11828218 1.0 0.57526733 0.57526733 0.13517963 1.0 0.58467574 0.58467574 0.15207709 1.0 0.59408416 0.59408416 0.16897454 1.0 0.60349257 0.60349257 0.18587199 1.0 0.61290099 0.61290099 0.20276945 1.0 0.62230941 0.62230941 0.21966690 1.0 0.63171782 0.63171782 0.23656435 1.0 0.63171782 0.63171782 0.23656435 1.0 0.62701361 0.62701361 0.24597277 1.0 0.62230941 0.62230941 0.25538119 1.0 0.61760520 0.61760520 0.26478960 1.0 0.61290099 0.61290099 0.27419802 1.0 0.60819678 0.60819678 0.28360643 1.0 0.60349257 0.60349257 0.29301485 1.0 0.59878837 0.59878837 0.30242327 1.0 0.59408416 0.59408416 0.31183168 1.0 0.58937995 0.58937995 0.32124010 1.0 0.58467574 0.58467574 0.33064851 1.0 0.57997154 0.57997154 0.34005693 1.0 0.57526733 0.57526733 0.34946535 1.0 0.57056312 0.57056312 0.35887376 1.0 0.56585891 0.56585891 0.36828218 1.0 0.56115470 0.56115470 0.37769059 1.0 0.55645050 0.55645050 0.38709901 1.0 0.55174629 0.55174629 0.39650743 1.0 0.54704208 0.54704208 0.40591584 1.0 0.54233787 0.54233787 0.41532426 1.0 0.53763366 0.53763366 0.42473267 1.0 0.53292946 0.53292946 0.43414109 1.0 0.52822525 0.52822525 0.44354950 1.0 0.52352104 0.52352104 0.45295792 1.0 0.51881683 0.51881683 0.46236634 1.0 0.51411262 0.51411262 0.47177475 1.0 0.50940842 0.50940842 0.48118317 1.0 0.50470421 0.50470421 0.49059158 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51097649 0.01534509 0.01534509 1.0 0.52195297 0.03069018 0.03069018 1.0 0.53292946 0.04603527 0.04603527 1.0 0.54390594 0.06138036 0.06138036 1.0 0.55488243 0.07672545 0.07672545 1.0 0.56585891 0.09207054 0.09207054 1.0 0.57683540 0.10741564 0.10741564 1.0 0.58781188 0.12276073 0.12276073 1.0 0.59878837 0.13810582 0.13810582 1.0 0.60976485 0.15345091 0.15345091 1.0 0.62074134 0.16879600 0.16879600 1.0 0.63171782 0.18414109 0.18414109 1.0 0.64269431 0.19948618 0.19948618 1.0 0.65367079 0.21483127 0.21483127 1.0 0.66464728 0.23017636 0.23017636 1.0 0.67562376 0.24552145 0.24552145 1.0 0.68660025 0.26086654 0.26086654 1.0 0.69757673 0.27621163 0.27621163 1.0 0.70855322 0.29155672 0.29155672 1.0 0.71952970 0.30690181 0.30690181 1.0 0.73050619 0.32224691 0.32224691 1.0 0.74148267 0.33759200 0.33759200 1.0 0.75245916 0.35293709 0.35293709 1.0 0.76343565 0.36828218 0.36828218 1.0