! Pwscf input file created with ciftopw.py
! Compound: KIO4
&control
calculation = 'bands'
prefix = 'KIO4'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 14.2162699559577508
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = -0.7068827892500009
celldm(5) = -0.7068827892500009
celldm(6) = 0.4137655785000026
nat = 12
ntyp = 3
ecutwfc = 47.00000000
ecutrho = 324.00000000
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
K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
261
0.00000000 0.00000000 0.00000000 1.0
-0.00000000 -0.00000000 0.01282051 1.0
-0.00000000 -0.00000000 0.02564103 1.0
0.00000000 -0.00000000 0.03846154 1.0
-0.00000000 -0.00000000 0.05128205 1.0
-0.00000000 -0.00000000 0.06410256 1.0
0.00000000 -0.00000000 0.07692308 1.0
-0.00000000 -0.00000000 0.08974359 1.0
-0.00000000 -0.00000000 0.10256410 1.0
-0.00000000 -0.00000000 0.11538462 1.0
-0.00000000 -0.00000000 0.12820513 1.0
-0.00000000 -0.00000000 0.14102564 1.0
0.00000000 -0.00000000 0.15384615 1.0
-0.00000000 -0.00000000 0.16666667 1.0
-0.00000000 -0.00000000 0.17948718 1.0
-0.00000000 -0.00000000 0.19230769 1.0
-0.00000000 -0.00000000 0.20512821 1.0
-0.00000000 -0.00000000 0.21794872 1.0
-0.00000000 -0.00000000 0.23076923 1.0
-0.00000000 -0.00000000 0.24358974 1.0
-0.00000000 -0.00000000 0.25641026 1.0
-0.00000000 -0.00000000 0.26923077 1.0
-0.00000000 -0.00000000 0.28205128 1.0
-0.00000000 -0.00000000 0.29487179 1.0
0.00000000 -0.00000000 0.30769231 1.0
0.00000000 -0.00000000 0.32051282 1.0
-0.00000000 -0.00000000 0.33333333 1.0
-0.00000000 -0.00000000 0.34615385 1.0
-0.00000000 -0.00000000 0.35897436 1.0
-0.00000000 -0.00000000 0.37179487 1.0
-0.00000000 -0.00000000 0.38461538 1.0
-0.00000000 -0.00000000 0.39743590 1.0
-0.00000000 -0.00000000 0.41025641 1.0
0.00000000 -0.00000000 0.42307692 1.0
-0.00000000 -0.00000000 0.43589744 1.0
-0.00000000 -0.00000000 0.44871795 1.0
-0.00000000 -0.00000000 0.46153846 1.0
-0.00000000 -0.00000000 0.47435897 1.0
-0.00000000 -0.00000000 0.48717949 1.0
-0.00000000 -0.00000000 0.50000000 1.0
-0.00000000 -0.00000000 0.50000000 1.0
-0.01295818 0.01295818 0.50000000 1.0
-0.02591636 0.02591636 0.50000000 1.0
-0.03887453 0.03887453 0.50000000 1.0
-0.05183271 0.05183271 0.50000000 1.0
-0.06479089 0.06479089 0.50000000 1.0
-0.07774907 0.07774907 0.50000000 1.0
-0.09070724 0.09070724 0.50000000 1.0
-0.10366542 0.10366542 0.50000000 1.0
-0.10366542 0.10366542 0.50000000 1.0
-0.11267303 0.11267303 0.49099240 1.0
-0.12168063 0.12168063 0.48198479 1.0
-0.13068823 0.13068823 0.47297719 1.0
-0.13969584 0.13969584 0.46396958 1.0
-0.14870344 0.14870344 0.45496198 1.0
-0.15771105 0.15771105 0.44595438 1.0
-0.16671865 0.16671865 0.43694677 1.0
-0.17572625 0.17572625 0.42793917 1.0
-0.18473386 0.18473386 0.41893156 1.0
-0.19374146 0.19374146 0.40992396 1.0
-0.20274907 0.20274907 0.40091636 1.0
-0.21175667 0.21175667 0.39190875 1.0
-0.22076427 0.22076427 0.38290115 1.0
-0.22977188 0.22977188 0.37389354 1.0
-0.23877948 0.23877948 0.36488594 1.0
-0.24778709 0.24778709 0.35587834 1.0
-0.25679469 0.25679469 0.34687073 1.0
-0.26580229 0.26580229 0.33786313 1.0
-0.27480990 0.27480990 0.32885552 1.0
-0.28381750 0.28381750 0.31984792 1.0
-0.29282511 0.29282511 0.31084032 1.0
-0.30183271 0.30183271 0.30183271 1.0
-0.30183271 0.30183271 0.30183271 1.0
-0.29268627 0.29268627 0.29268627 1.0
-0.28353982 0.28353982 0.28353982 1.0
-0.27439337 0.27439337 0.27439337 1.0
-0.26524693 0.26524693 0.26524693 1.0
-0.25610048 0.25610048 0.25610048 1.0
-0.24695404 0.24695404 0.24695404 1.0
-0.23780759 0.23780759 0.23780759 1.0
-0.22866114 0.22866114 0.22866114 1.0
-0.21951470 0.21951470 0.21951470 1.0
-0.21036825 0.21036825 0.21036825 1.0
-0.20122181 0.20122181 0.20122181 1.0
-0.19207536 0.19207536 0.19207536 1.0
-0.18292892 0.18292892 0.18292892 1.0
-0.17378247 0.17378247 0.17378247 1.0
-0.16463602 0.16463602 0.16463602 1.0
-0.15548958 0.15548958 0.15548958 1.0
-0.14634313 0.14634313 0.14634313 1.0
-0.13719669 0.13719669 0.13719669 1.0
-0.12805024 0.12805024 0.12805024 1.0
-0.11890380 0.11890380 0.11890380 1.0
-0.10975735 0.10975735 0.10975735 1.0
-0.10061090 0.10061090 0.10061090 1.0
-0.09146446 0.09146446 0.09146446 1.0
-0.08231801 0.08231801 0.08231801 1.0
-0.07317157 0.07317157 0.07317157 1.0
-0.06402512 0.06402512 0.06402512 1.0
-0.05487867 0.05487867 0.05487867 1.0
-0.04573223 0.04573223 0.04573223 1.0
-0.03658578 0.03658578 0.03658578 1.0
-0.02743934 0.02743934 0.02743934 1.0
-0.01829289 0.01829289 0.01829289 1.0
-0.00914645 0.00914645 0.00914645 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.02000000 0.02000000 -0.02000000 1.0
0.04000000 0.04000000 -0.04000000 1.0
0.06000000 0.06000000 -0.06000000 1.0
0.08000000 0.08000000 -0.08000000 1.0
0.10000000 0.10000000 -0.10000000 1.0
0.12000000 0.12000000 -0.12000000 1.0
0.14000000 0.14000000 -0.14000000 1.0
0.16000000 0.16000000 -0.16000000 1.0
0.18000000 0.18000000 -0.18000000 1.0
0.20000000 0.20000000 -0.20000000 1.0
0.22000000 0.22000000 -0.22000000 1.0
0.24000000 0.24000000 -0.24000000 1.0
0.26000000 0.26000000 -0.26000000 1.0
0.28000000 0.28000000 -0.28000000 1.0
0.30000000 0.30000000 -0.30000000 1.0
0.32000000 0.32000000 -0.32000000 1.0
0.34000000 0.34000000 -0.34000000 1.0
0.36000000 0.36000000 -0.36000000 1.0
0.38000000 0.38000000 -0.38000000 1.0
0.40000000 0.40000000 -0.40000000 1.0
0.42000000 0.42000000 -0.42000000 1.0
0.44000000 0.44000000 -0.44000000 1.0
0.46000000 0.46000000 -0.46000000 1.0
0.48000000 0.48000000 -0.48000000 1.0
0.50000000 0.50000000 -0.50000000 1.0
0.50000000 0.50000000 -0.50000000 1.0
0.49099240 0.50900760 -0.49099240 1.0
0.48198479 0.51801521 -0.48198479 1.0
0.47297719 0.52702281 -0.47297719 1.0
0.46396958 0.53603042 -0.46396958 1.0
0.45496198 0.54503802 -0.45496198 1.0
0.44595438 0.55404562 -0.44595438 1.0
0.43694677 0.56305323 -0.43694677 1.0
0.42793917 0.57206083 -0.42793917 1.0
0.41893156 0.58106844 -0.41893156 1.0
0.40992396 0.59007604 -0.40992396 1.0
0.40091636 0.59908364 -0.40091636 1.0
0.39190875 0.60809125 -0.39190875 1.0
0.38290115 0.61709885 -0.38290115 1.0
0.37389354 0.62610646 -0.37389354 1.0
0.36488594 0.63511406 -0.36488594 1.0
0.35587834 0.64412166 -0.35587834 1.0
0.34687073 0.65312927 -0.34687073 1.0
0.33786313 0.66213687 -0.33786313 1.0
0.32885552 0.67114448 -0.32885552 1.0
0.31984792 0.68015208 -0.31984792 1.0
0.31084032 0.68915968 -0.31084032 1.0
0.30183271 0.69816729 -0.30183271 1.0
0.30183271 0.69816729 -0.30183271 1.0
0.28027323 0.68401248 -0.28027323 1.0
0.25871375 0.66985768 -0.25871375 1.0
0.23715427 0.65570287 -0.23715427 1.0
0.21559479 0.64154806 -0.21559479 1.0
0.19403531 0.62739326 -0.19403531 1.0
0.17247583 0.61323845 -0.17247583 1.0
0.15091636 0.59908364 -0.15091636 1.0
0.12935688 0.58492884 -0.12935688 1.0
0.10779740 0.57077403 -0.10779740 1.0
0.08623792 0.55661923 -0.08623792 1.0
0.06467844 0.54246442 -0.06467844 1.0
0.04311896 0.52830961 -0.04311896 1.0
0.02155948 0.51415481 -0.02155948 1.0
0.00000000 0.50000000 -0.00000000 1.0
0.00000000 0.50000000 -0.00000000 1.0
0.00892857 0.49107143 0.00892857 1.0
0.01785714 0.48214286 0.01785714 1.0
0.02678571 0.47321429 0.02678571 1.0
0.03571429 0.46428571 0.03571429 1.0
0.04464286 0.45535714 0.04464286 1.0
0.05357143 0.44642857 0.05357143 1.0
0.06250000 0.43750000 0.06250000 1.0
0.07142857 0.42857143 0.07142857 1.0
0.08035714 0.41964286 0.08035714 1.0
0.08928571 0.41071429 0.08928571 1.0
0.09821429 0.40178571 0.09821429 1.0
0.10714286 0.39285714 0.10714286 1.0
0.11607143 0.38392857 0.11607143 1.0
0.12500000 0.37500000 0.12500000 1.0
0.13392857 0.36607143 0.13392857 1.0
0.14285714 0.35714286 0.14285714 1.0
0.15178571 0.34821429 0.15178571 1.0
0.16071429 0.33928571 0.16071429 1.0
0.16964286 0.33035714 0.16964286 1.0
0.17857143 0.32142857 0.17857143 1.0
0.18750000 0.31250000 0.18750000 1.0
0.19642857 0.30357143 0.19642857 1.0
0.20535714 0.29464286 0.20535714 1.0
0.21428571 0.28571429 0.21428571 1.0
0.22321429 0.27678571 0.22321429 1.0
0.23214286 0.26785714 0.23214286 1.0
0.24107143 0.25892857 0.24107143 1.0
0.25000000 0.25000000 0.25000000 1.0
0.25000000 0.25000000 0.25000000 1.0
0.26666667 0.26666667 0.22642231 1.0
0.28333333 0.28333333 0.20284461 1.0
0.30000000 0.30000000 0.17926692 1.0
0.31666667 0.31666667 0.15568922 1.0
0.33333333 0.33333333 0.13211153 1.0
0.35000000 0.35000000 0.10853383 1.0
0.36666667 0.36666667 0.08495614 1.0
0.38333333 0.38333333 0.06137844 1.0
0.40000000 0.40000000 0.03780075 1.0
0.41666667 0.41666667 0.01422305 1.0
0.43333333 0.43333333 -0.00935464 1.0
0.45000000 0.45000000 -0.03293234 1.0
0.46666667 0.46666667 -0.05651003 1.0
0.48333333 0.48333333 -0.08008773 1.0
0.50000000 0.50000000 -0.10366542 1.0
0.50000000 0.50000000 -0.10366542 1.0
0.50000000 0.50000000 -0.11645041 1.0
0.50000000 0.50000000 -0.12923539 1.0
0.50000000 0.50000000 -0.14202038 1.0
0.50000000 0.50000000 -0.15480537 1.0
0.50000000 0.50000000 -0.16759035 1.0
0.50000000 0.50000000 -0.18037534 1.0
0.50000000 0.50000000 -0.19316033 1.0
0.50000000 0.50000000 -0.20594531 1.0
0.50000000 0.50000000 -0.21873030 1.0
0.50000000 0.50000000 -0.23151529 1.0
0.50000000 0.50000000 -0.24430027 1.0
0.50000000 0.50000000 -0.25708526 1.0
0.50000000 0.50000000 -0.26987025 1.0
0.50000000 0.50000000 -0.28265523 1.0
0.50000000 0.50000000 -0.29544022 1.0
0.50000000 0.50000000 -0.30822520 1.0
0.50000000 0.50000000 -0.32101019 1.0
0.50000000 0.50000000 -0.33379518 1.0
0.50000000 0.50000000 -0.34658016 1.0
0.50000000 0.50000000 -0.35936515 1.0
0.50000000 0.50000000 -0.37215014 1.0
0.50000000 0.50000000 -0.38493512 1.0
0.50000000 0.50000000 -0.39772011 1.0
0.50000000 0.50000000 -0.41050510 1.0
0.50000000 0.50000000 -0.42329008 1.0
0.50000000 0.50000000 -0.43607507 1.0
0.50000000 0.50000000 -0.44886005 1.0
0.50000000 0.50000000 -0.46164504 1.0
0.50000000 0.50000000 -0.47443003 1.0
0.50000000 0.50000000 -0.48721501 1.0
0.50000000 0.50000000 -0.50000000 1.0
-0.00000000 -0.00000000 0.50000000 1.0
0.01923077 0.01923077 0.48076923 1.0
0.03846154 0.03846154 0.46153846 1.0
0.05769231 0.05769231 0.44230769 1.0
0.07692308 0.07692308 0.42307692 1.0
0.09615385 0.09615385 0.40384615 1.0
0.11538462 0.11538462 0.38461538 1.0
0.13461538 0.13461538 0.36538462 1.0
0.15384615 0.15384615 0.34615385 1.0
0.17307692 0.17307692 0.32692308 1.0
0.19230769 0.19230769 0.30769231 1.0
0.21153846 0.21153846 0.28846154 1.0
0.23076923 0.23076923 0.26923077 1.0
0.25000000 0.25000000 0.25000000 1.0