! Pwscf input file created with ciftopw.py
! Compound: Cs2NaYCl6
&control
calculation = 'bands'
prefix = 'Cs2NaYCl6'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 14.2605998389408999
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000002
celldm(4) = 0.5000000000000003
celldm(5) = 0.5000000000000001
celldm(6) = 0.5000000000000001
nat = 10
ntyp = 4
ecutwfc = 80.00000000
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
Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
205
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0.01666667 0.00000000 0.01666667 1.0
0.03333333 0.00000000 0.03333333 1.0
0.05000000 0.00000000 0.05000000 1.0
0.06666667 0.00000000 0.06666667 1.0
0.08333333 -0.00000000 0.08333333 1.0
0.10000000 0.00000000 0.10000000 1.0
0.11666667 0.00000000 0.11666667 1.0
0.13333333 0.00000000 0.13333333 1.0
0.15000000 -0.00000000 0.15000000 1.0
0.16666667 -0.00000000 0.16666667 1.0
0.18333333 -0.00000000 0.18333333 1.0
0.20000000 0.00000000 0.20000000 1.0
0.21666667 0.00000000 0.21666667 1.0
0.23333333 0.00000000 0.23333333 1.0
0.25000000 0.00000000 0.25000000 1.0
0.26666667 0.00000000 0.26666667 1.0
0.28333333 -0.00000000 0.28333333 1.0
0.30000000 -0.00000000 0.30000000 1.0
0.31666667 -0.00000000 0.31666667 1.0
0.33333333 -0.00000000 0.33333333 1.0
0.35000000 -0.00000000 0.35000000 1.0
0.36666667 -0.00000000 0.36666667 1.0
0.38333333 0.00000000 0.38333333 1.0
0.40000000 0.00000000 0.40000000 1.0
0.41666667 0.00000000 0.41666667 1.0
0.43333333 0.00000000 0.43333333 1.0
0.45000000 0.00000000 0.45000000 1.0
0.46666667 0.00000000 0.46666667 1.0
0.48333333 0.00000000 0.48333333 1.0
0.50000000 0.00000000 0.50000000 1.0
0.50000000 0.00000000 0.50000000 1.0
0.50000000 0.01666667 0.51666667 1.0
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0.48863636 0.26136364 0.75000000 1.0
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0.45454545 0.29545455 0.75000000 1.0
0.44318182 0.30681818 0.75000000 1.0
0.43181818 0.31818182 0.75000000 1.0
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0.40909091 0.34090909 0.75000000 1.0
0.39772727 0.35227273 0.75000000 1.0
0.38636364 0.36363636 0.75000000 1.0
0.37500000 0.37500000 0.75000000 1.0
0.37500000 0.37500000 0.75000000 1.0
0.36328125 0.36328125 0.72656250 1.0
0.35156250 0.35156250 0.70312500 1.0
0.33984375 0.33984375 0.67968750 1.0
0.32812500 0.32812500 0.65625000 1.0
0.31640625 0.31640625 0.63281250 1.0
0.30468750 0.30468750 0.60937500 1.0
0.29296875 0.29296875 0.58593750 1.0
0.28125000 0.28125000 0.56250000 1.0
0.26953125 0.26953125 0.53906250 1.0
0.25781250 0.25781250 0.51562500 1.0
0.24609375 0.24609375 0.49218750 1.0
0.23437500 0.23437500 0.46875000 1.0
0.22265625 0.22265625 0.44531250 1.0
0.21093750 0.21093750 0.42187500 1.0
0.19921875 0.19921875 0.39843750 1.0
0.18750000 0.18750000 0.37500000 1.0
0.17578125 0.17578125 0.35156250 1.0
0.16406250 0.16406250 0.32812500 1.0
0.15234375 0.15234375 0.30468750 1.0
0.14062500 0.14062500 0.28125000 1.0
0.12890625 0.12890625 0.25781250 1.0
0.11718750 0.11718750 0.23437500 1.0
0.10546875 0.10546875 0.21093750 1.0
0.09375000 0.09375000 0.18750000 1.0
0.08203125 0.08203125 0.16406250 1.0
0.07031250 0.07031250 0.14062500 1.0
0.05859375 0.05859375 0.11718750 1.0
0.04687500 0.04687500 0.09375000 1.0
0.03515625 0.03515625 0.07031250 1.0
0.02343750 0.02343750 0.04687500 1.0
0.01171875 0.01171875 0.02343750 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.01923077 0.01923077 0.01923077 1.0
0.03846154 0.03846154 0.03846154 1.0
0.05769231 0.05769231 0.05769231 1.0
0.07692308 0.07692308 0.07692308 1.0
0.09615385 0.09615385 0.09615385 1.0
0.11538462 0.11538462 0.11538462 1.0
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0.15384615 0.15384615 0.15384615 1.0
0.17307692 0.17307692 0.17307692 1.0
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0.21153846 0.21153846 0.21153846 1.0
0.23076923 0.23076923 0.23076923 1.0
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0.26923077 0.26923077 0.26923077 1.0
0.28846154 0.28846154 0.28846154 1.0
0.30769231 0.30769231 0.30769231 1.0
0.32692308 0.32692308 0.32692308 1.0
0.34615385 0.34615385 0.34615385 1.0
0.36538462 0.36538462 0.36538462 1.0
0.38461538 0.38461538 0.38461538 1.0
0.40384615 0.40384615 0.40384615 1.0
0.42307692 0.42307692 0.42307692 1.0
0.44230769 0.44230769 0.44230769 1.0
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0.50000000 0.50000000 0.50000000 1.0
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0.50657895 0.48684211 0.50657895 1.0
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0.51973684 0.46052632 0.51973684 1.0
0.52631579 0.44736842 0.52631579 1.0
0.53289474 0.43421053 0.53289474 1.0
0.53947368 0.42105263 0.53947368 1.0
0.54605263 0.40789474 0.54605263 1.0
0.55263158 0.39473684 0.55263158 1.0
0.55921053 0.38157895 0.55921053 1.0
0.56578947 0.36842105 0.56578947 1.0
0.57236842 0.35526316 0.57236842 1.0
0.57894737 0.34210526 0.57894737 1.0
0.58552632 0.32894737 0.58552632 1.0
0.59210526 0.31578947 0.59210526 1.0
0.59868421 0.30263158 0.59868421 1.0
0.60526316 0.28947368 0.60526316 1.0
0.61184211 0.27631579 0.61184211 1.0
0.61842105 0.26315789 0.61842105 1.0
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0.50000000 0.33333333 0.66666667 1.0
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