! Pwscf input file created with ciftopw.py
! Compound: Na10CaSn12
&control
calculation = 'bands'
prefix = 'Na10CaSn12'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 18.3043287559517474
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = -0.3333333333333331
celldm(5) = -0.3333333333333331
celldm(6) = -0.3333333333333331
nat = 23
ntyp = 3
ecutwfc = 67.00000000
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
Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
140
0.00000000 0.00000000 0.00000000 1.0
0.01724138 -0.01724138 0.01724138 1.0
0.03448276 -0.03448276 0.03448276 1.0
0.05172414 -0.05172414 0.05172414 1.0
0.06896552 -0.06896552 0.06896552 1.0
0.08620690 -0.08620690 0.08620690 1.0
0.10344828 -0.10344828 0.10344828 1.0
0.12068966 -0.12068966 0.12068966 1.0
0.13793103 -0.13793103 0.13793103 1.0
0.15517241 -0.15517241 0.15517241 1.0
0.17241379 -0.17241379 0.17241379 1.0
0.18965517 -0.18965517 0.18965517 1.0
0.20689655 -0.20689655 0.20689655 1.0
0.22413793 -0.22413793 0.22413793 1.0
0.24137931 -0.24137931 0.24137931 1.0
0.25862069 -0.25862069 0.25862069 1.0
0.27586207 -0.27586207 0.27586207 1.0
0.29310345 -0.29310345 0.29310345 1.0
0.31034483 -0.31034483 0.31034483 1.0
0.32758621 -0.32758621 0.32758621 1.0
0.34482759 -0.34482759 0.34482759 1.0
0.36206897 -0.36206897 0.36206897 1.0
0.37931034 -0.37931034 0.37931034 1.0
0.39655172 -0.39655172 0.39655172 1.0
0.41379310 -0.41379310 0.41379310 1.0
0.43103448 -0.43103448 0.43103448 1.0
0.44827586 -0.44827586 0.44827586 1.0
0.46551724 -0.46551724 0.46551724 1.0
0.48275862 -0.48275862 0.48275862 1.0
0.50000000 -0.50000000 0.50000000 1.0
0.50000000 -0.50000000 0.50000000 1.0
0.47500000 -0.47500000 0.50000000 1.0
0.45000000 -0.45000000 0.50000000 1.0
0.42500000 -0.42500000 0.50000000 1.0
0.40000000 -0.40000000 0.50000000 1.0
0.37500000 -0.37500000 0.50000000 1.0
0.35000000 -0.35000000 0.50000000 1.0
0.32500000 -0.32500000 0.50000000 1.0
0.30000000 -0.30000000 0.50000000 1.0
0.27500000 -0.27500000 0.50000000 1.0
0.25000000 -0.25000000 0.50000000 1.0
0.22500000 -0.22500000 0.50000000 1.0
0.20000000 -0.20000000 0.50000000 1.0
0.17500000 -0.17500000 0.50000000 1.0
0.15000000 -0.15000000 0.50000000 1.0
0.12500000 -0.12500000 0.50000000 1.0
0.10000000 -0.10000000 0.50000000 1.0
0.07500000 -0.07500000 0.50000000 1.0
0.05000000 -0.05000000 0.50000000 1.0
0.02500000 -0.02500000 0.50000000 1.0
-0.00000000 -0.00000000 0.50000000 1.0
-0.00000000 -0.00000000 0.50000000 1.0
-0.00000000 -0.00000000 0.47500000 1.0
-0.00000000 -0.00000000 0.45000000 1.0
-0.00000000 -0.00000000 0.42500000 1.0
-0.00000000 -0.00000000 0.40000000 1.0
-0.00000000 -0.00000000 0.37500000 1.0
-0.00000000 -0.00000000 0.35000000 1.0
-0.00000000 -0.00000000 0.32500000 1.0
-0.00000000 -0.00000000 0.30000000 1.0
-0.00000000 -0.00000000 0.27500000 1.0
-0.00000000 -0.00000000 0.25000000 1.0
-0.00000000 -0.00000000 0.22500000 1.0
-0.00000000 -0.00000000 0.20000000 1.0
-0.00000000 -0.00000000 0.17500000 1.0
-0.00000000 -0.00000000 0.15000000 1.0
-0.00000000 -0.00000000 0.12500000 1.0
-0.00000000 -0.00000000 0.10000000 1.0
-0.00000000 -0.00000000 0.07500000 1.0
-0.00000000 -0.00000000 0.05000000 1.0
-0.00000000 -0.00000000 0.02500000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.01000000 0.01000000 0.01000000 1.0
0.02000000 0.02000000 0.02000000 1.0
0.03000000 0.03000000 0.03000000 1.0
0.04000000 0.04000000 0.04000000 1.0
0.05000000 0.05000000 0.05000000 1.0
0.06000000 0.06000000 0.06000000 1.0
0.07000000 0.07000000 0.07000000 1.0
0.08000000 0.08000000 0.08000000 1.0
0.09000000 0.09000000 0.09000000 1.0
0.10000000 0.10000000 0.10000000 1.0
0.11000000 0.11000000 0.11000000 1.0
0.12000000 0.12000000 0.12000000 1.0
0.13000000 0.13000000 0.13000000 1.0
0.14000000 0.14000000 0.14000000 1.0
0.15000000 0.15000000 0.15000000 1.0
0.16000000 0.16000000 0.16000000 1.0
0.17000000 0.17000000 0.17000000 1.0
0.18000000 0.18000000 0.18000000 1.0
0.19000000 0.19000000 0.19000000 1.0
0.20000000 0.20000000 0.20000000 1.0
0.21000000 0.21000000 0.21000000 1.0
0.22000000 0.22000000 0.22000000 1.0
0.23000000 0.23000000 0.23000000 1.0
0.24000000 0.24000000 0.24000000 1.0
0.25000000 0.25000000 0.25000000 1.0
0.25000000 0.25000000 0.25000000 1.0
0.26000000 0.22000000 0.26000000 1.0
0.27000000 0.19000000 0.27000000 1.0
0.28000000 0.16000000 0.28000000 1.0
0.29000000 0.13000000 0.29000000 1.0
0.30000000 0.10000000 0.30000000 1.0
0.31000000 0.07000000 0.31000000 1.0
0.32000000 0.04000000 0.32000000 1.0
0.33000000 0.01000000 0.33000000 1.0
0.34000000 -0.02000000 0.34000000 1.0
0.35000000 -0.05000000 0.35000000 1.0
0.36000000 -0.08000000 0.36000000 1.0
0.37000000 -0.11000000 0.37000000 1.0
0.38000000 -0.14000000 0.38000000 1.0
0.39000000 -0.17000000 0.39000000 1.0
0.40000000 -0.20000000 0.40000000 1.0
0.41000000 -0.23000000 0.41000000 1.0
0.42000000 -0.26000000 0.42000000 1.0
0.43000000 -0.29000000 0.43000000 1.0
0.44000000 -0.32000000 0.44000000 1.0
0.45000000 -0.35000000 0.45000000 1.0
0.46000000 -0.38000000 0.46000000 1.0
0.47000000 -0.41000000 0.47000000 1.0
0.48000000 -0.44000000 0.48000000 1.0
0.49000000 -0.47000000 0.49000000 1.0
0.50000000 -0.50000000 0.50000000 1.0
0.25000000 0.25000000 0.25000000 1.0
0.23333333 0.23333333 0.26666667 1.0
0.21666667 0.21666667 0.28333333 1.0
0.20000000 0.20000000 0.30000000 1.0
0.18333333 0.18333333 0.31666667 1.0
0.16666667 0.16666667 0.33333333 1.0
0.15000000 0.15000000 0.35000000 1.0
0.13333333 0.13333333 0.36666667 1.0
0.11666667 0.11666667 0.38333333 1.0
0.10000000 0.10000000 0.40000000 1.0
0.08333333 0.08333333 0.41666667 1.0
0.06666667 0.06666667 0.43333333 1.0
0.05000000 0.05000000 0.45000000 1.0
0.03333333 0.03333333 0.46666667 1.0
0.01666667 0.01666667 0.48333333 1.0
-0.00000000 -0.00000000 0.50000000 1.0