! Pwscf input file created with ciftopw.py ! Compound: LiAuF6 &control calculation = 'bands' prefix = 'LiAuF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2198636084185868 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5720404553155124 celldm(5) = 0.5720404553155124 celldm(6) = 0.5720404553155124 nat = 8 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 424.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.00000000 0.00000000 1.0 0.02564103 0.00000000 0.00000000 1.0 0.03846154 0.00000000 -0.00000000 1.0 0.05128205 0.00000000 0.00000000 1.0 0.06410256 0.00000000 0.00000000 1.0 0.07692308 0.00000000 -0.00000000 1.0 0.08974359 0.00000000 0.00000000 1.0 0.10256410 0.00000000 0.00000000 1.0 0.11538462 -0.00000000 0.00000000 1.0 0.12820513 0.00000000 0.00000000 1.0 0.14102564 0.00000000 0.00000000 1.0 0.15384615 0.00000000 -0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17948718 0.00000000 0.00000000 1.0 0.19230769 -0.00000000 -0.00000000 1.0 0.20512821 0.00000000 0.00000000 1.0 0.21794872 -0.00000000 0.00000000 1.0 0.23076923 -0.00000000 0.00000000 1.0 0.24358974 -0.00000000 -0.00000000 1.0 0.25641026 0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.28205128 0.00000000 0.00000000 1.0 0.29487179 0.00000000 -0.00000000 1.0 0.30769231 0.00000000 -0.00000000 1.0 0.32051282 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.35897436 0.00000000 0.00000000 1.0 0.37179487 0.00000000 0.00000000 1.0 0.38461538 -0.00000000 -0.00000000 1.0 0.39743590 0.00000000 -0.00000000 1.0 0.41025641 0.00000000 0.00000000 1.0 0.42307692 -0.00000000 0.00000000 1.0 0.43589744 -0.00000000 0.00000000 1.0 0.44871795 -0.00000000 0.00000000 1.0 0.46153846 -0.00000000 0.00000000 1.0 0.47435897 0.00000000 0.00000000 1.0 0.48717949 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00777334 -0.00777334 1.0 0.50000000 0.01554668 -0.01554668 1.0 0.50000000 0.02332002 -0.02332002 1.0 0.50000000 0.03109335 -0.03109335 1.0 0.50000000 0.03886669 -0.03886669 1.0 0.50000000 0.04664003 -0.04664003 1.0 0.50000000 0.05441337 -0.05441337 1.0 0.50000000 0.06218671 -0.06218671 1.0 0.50000000 0.06996005 -0.06996005 1.0 0.50000000 0.07773338 -0.07773338 1.0 0.50000000 0.08550672 -0.08550672 1.0 0.50000000 0.09328006 -0.09328006 1.0 0.50000000 0.10105340 -0.10105340 1.0 0.50000000 0.10882674 -0.10882674 1.0 0.50000000 0.11660008 -0.11660008 1.0 0.50000000 0.12437342 -0.12437342 1.0 0.50000000 0.13214675 -0.13214675 1.0 0.50000000 0.13992009 -0.13992009 1.0 0.50000000 0.14769343 -0.14769343 1.0 0.50000000 0.15546677 -0.15546677 1.0 0.50000000 0.16324011 -0.16324011 1.0 0.50000000 0.17101345 -0.17101345 1.0 0.50000000 0.17878679 -0.17878679 1.0 0.50000000 0.18656012 -0.18656012 1.0 0.50000000 0.19433346 -0.19433346 1.0 0.50000000 0.20210680 -0.20210680 1.0 0.50000000 0.20988014 -0.20988014 1.0 0.50000000 0.21765348 -0.21765348 1.0 0.50000000 0.22542682 -0.22542682 1.0 0.50000000 0.23320015 -0.23320015 1.0 0.76679985 0.50000000 0.23320015 1.0 0.75895279 0.50000000 0.24104721 1.0 0.75110574 0.50000000 0.24889426 1.0 0.74325868 0.50000000 0.25674132 1.0 0.73541163 0.50000000 0.26458837 1.0 0.72756457 0.50000000 0.27243543 1.0 0.71971752 0.50000000 0.28028248 1.0 0.71187047 0.50000000 0.28812953 1.0 0.70402341 0.50000000 0.29597659 1.0 0.69617636 0.50000000 0.30382364 1.0 0.68832930 0.50000000 0.31167070 1.0 0.68048225 0.50000000 0.31951775 1.0 0.67263519 0.50000000 0.32736481 1.0 0.66478814 0.50000000 0.33521186 1.0 0.65694109 0.50000000 0.34305891 1.0 0.64909403 0.50000000 0.35090597 1.0 0.64124698 0.50000000 0.35875302 1.0 0.63339992 0.50000000 0.36660008 1.0 0.62555287 0.50000000 0.37444713 1.0 0.61770581 0.50000000 0.38229419 1.0 0.60985876 0.50000000 0.39014124 1.0 0.60201171 0.50000000 0.39798829 1.0 0.59416465 0.50000000 0.40583535 1.0 0.58631760 0.50000000 0.41368240 1.0 0.57847054 0.50000000 0.42152946 1.0 0.57062349 0.50000000 0.42937651 1.0 0.56277643 0.50000000 0.43722357 1.0 0.55492938 0.50000000 0.44507062 1.0 0.54708233 0.50000000 0.45291767 1.0 0.53923527 0.50000000 0.46076473 1.0 0.53138822 0.50000000 0.46861178 1.0 0.52354116 0.50000000 0.47645884 1.0 0.51569411 0.50000000 0.48430589 1.0 0.50784705 0.50000000 0.49215295 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 0.00780000 0.00000000 -0.00780000 1.0 0.01560000 0.00000000 -0.01560000 1.0 0.02340000 0.00000000 -0.02340000 1.0 0.03120001 0.00000000 -0.03120001 1.0 0.03900001 0.00000000 -0.03900001 1.0 0.04680001 0.00000000 -0.04680001 1.0 0.05460001 0.00000000 -0.05460001 1.0 0.06240001 0.00000000 -0.06240001 1.0 0.07020001 0.00000000 -0.07020001 1.0 0.07800002 0.00000000 -0.07800002 1.0 0.08580002 0.00000000 -0.08580002 1.0 0.09360002 0.00000000 -0.09360002 1.0 0.10140002 -0.00000000 -0.10140002 1.0 0.10920002 0.00000000 -0.10920002 1.0 0.11700002 0.00000000 -0.11700002 1.0 0.12480003 0.00000000 -0.12480003 1.0 0.13260003 0.00000000 -0.13260003 1.0 0.14040003 0.00000000 -0.14040003 1.0 0.14820003 0.00000000 -0.14820003 1.0 0.15600003 0.00000000 -0.15600003 1.0 0.16380003 -0.00000000 -0.16380003 1.0 0.17160004 0.00000000 -0.17160004 1.0 0.17940004 -0.00000000 -0.17940004 1.0 0.18720004 0.00000000 -0.18720004 1.0 0.19500004 0.00000000 -0.19500004 1.0 0.20280004 -0.00000000 -0.20280004 1.0 0.21060004 -0.00000000 -0.21060004 1.0 0.21840005 0.00000000 -0.21840005 1.0 0.22620005 0.00000000 -0.22620005 1.0 0.23400005 0.00000000 -0.23400005 1.0 0.24180005 0.00000000 -0.24180005 1.0 0.24960005 0.00000000 -0.24960005 1.0 0.25740005 -0.00000000 -0.25740005 1.0 0.26520006 0.00000000 -0.26520006 1.0 0.27300006 0.00000000 -0.27300006 1.0 0.28080006 0.00000000 -0.28080006 1.0 0.28860006 0.00000000 -0.28860006 1.0 0.29640006 0.00000000 -0.29640006 1.0 0.30420006 -0.00000000 -0.30420006 1.0 0.31200007 0.00000000 -0.31200007 1.0 0.31980007 -0.00000000 -0.31980007 1.0 0.32760007 -0.00000000 -0.32760007 1.0 0.33540007 -0.00000000 -0.33540007 1.0 0.34320007 0.00000000 -0.34320007 1.0 0.35100007 0.00000000 -0.35100007 1.0 0.35880008 -0.00000000 -0.35880008 1.0 0.36660008 0.00000000 -0.36660008 1.0 0.63339992 0.36660008 0.00000000 1.0 0.62555287 0.37444713 0.00000000 1.0 0.61770581 0.38229419 0.00000000 1.0 0.60985876 0.39014124 0.00000000 1.0 0.60201171 0.39798829 0.00000000 1.0 0.59416465 0.40583535 0.00000000 1.0 0.58631760 0.41368240 0.00000000 1.0 0.57847054 0.42152946 0.00000000 1.0 0.57062349 0.42937651 0.00000000 1.0 0.56277643 0.43722357 0.00000000 1.0 0.55492938 0.44507062 0.00000000 1.0 0.54708233 0.45291767 0.00000000 1.0 0.53923527 0.46076473 0.00000000 1.0 0.53138822 0.46861178 0.00000000 1.0 0.52354116 0.47645884 0.00000000 1.0 0.51569411 0.48430589 0.00000000 1.0 0.50784705 0.49215295 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50952857 0.50952857 0.01665715 1.0 0.51905713 0.51905713 0.03331431 1.0 0.52858570 0.52858570 0.04997146 1.0 0.53811426 0.53811426 0.06662862 1.0 0.54764283 0.54764283 0.08328577 1.0 0.55717140 0.55717140 0.09994292 1.0 0.56669996 0.56669996 0.11660008 1.0 0.57622853 0.57622853 0.13325723 1.0 0.58575709 0.58575709 0.14991439 1.0 0.59528566 0.59528566 0.16657154 1.0 0.60481422 0.60481422 0.18322869 1.0 0.61434279 0.61434279 0.19988585 1.0 0.62387136 0.62387136 0.21654300 1.0 0.63339992 0.63339992 0.23320015 1.0 0.63339992 0.63339992 0.23320015 1.0 0.62895326 0.62895326 0.24209348 1.0 0.62450659 0.62450659 0.25098681 1.0 0.62005993 0.62005993 0.25988014 1.0 0.61561327 0.61561327 0.26877347 1.0 0.61116660 0.61116660 0.27766680 1.0 0.60671994 0.60671994 0.28656012 1.0 0.60227327 0.60227327 0.29545345 1.0 0.59782661 0.59782661 0.30434678 1.0 0.59337995 0.59337995 0.31324011 1.0 0.58893328 0.58893328 0.32213344 1.0 0.58448662 0.58448662 0.33102676 1.0 0.58003995 0.58003995 0.33992009 1.0 0.57559329 0.57559329 0.34881342 1.0 0.57114663 0.57114663 0.35770675 1.0 0.56669996 0.56669996 0.36660008 1.0 0.56225330 0.56225330 0.37549341 1.0 0.55780663 0.55780663 0.38438673 1.0 0.55335997 0.55335997 0.39328006 1.0 0.54891330 0.54891330 0.40217339 1.0 0.54446664 0.54446664 0.41106672 1.0 0.54001998 0.54001998 0.41996005 1.0 0.53557331 0.53557331 0.42885337 1.0 0.53112665 0.53112665 0.43774670 1.0 0.52667998 0.52667998 0.44664003 1.0 0.52223332 0.52223332 0.45553336 1.0 0.51778666 0.51778666 0.46442669 1.0 0.51333999 0.51333999 0.47332002 1.0 0.50889333 0.50889333 0.48221334 1.0 0.50444666 0.50444666 0.49110667 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51067199 0.01466400 0.01466400 1.0 0.52134399 0.02932801 0.02932801 1.0 0.53201598 0.04399201 0.04399201 1.0 0.54268798 0.05865601 0.05865601 1.0 0.55335997 0.07332002 0.07332002 1.0 0.56403196 0.08798402 0.08798402 1.0 0.57470396 0.10264802 0.10264802 1.0 0.58537595 0.11731202 0.11731202 1.0 0.59604794 0.13197603 0.13197603 1.0 0.60671994 0.14664003 0.14664003 1.0 0.61739193 0.16130403 0.16130403 1.0 0.62806393 0.17596804 0.17596804 1.0 0.63873592 0.19063204 0.19063204 1.0 0.64940791 0.20529604 0.20529604 1.0 0.66007991 0.21996005 0.21996005 1.0 0.67075190 0.23462405 0.23462405 1.0 0.68142389 0.24928805 0.24928805 1.0 0.69209589 0.26395206 0.26395206 1.0 0.70276788 0.27861606 0.27861606 1.0 0.71343988 0.29328006 0.29328006 1.0 0.72411187 0.30794406 0.30794406 1.0 0.73478386 0.32260807 0.32260807 1.0 0.74545586 0.33727207 0.33727207 1.0 0.75612785 0.35193607 0.35193607 1.0 0.76679985 0.36660008 0.36660008 1.0