! Pwscf input file created with ciftopw.py
! Compound: BaSiN2
&control
calculation = 'bands'
prefix = 'BaSiN2'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 11.9693109981700161
celldm(2) = 1.0000000000000002
celldm(3) = 1.1975426656852164
celldm(4) = 0.0000000000000001
celldm(5) = 0.0000000000000001
celldm(6) = -0.6085118523859122
nat = 16
ntyp = 3
ecutwfc = 44.00000000
ecutrho = 321.00000000
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
Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF
N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
298
0.00000000 0.00000000 0.00000000 1.0
0.00888132 0.00888132 0.00000000 1.0
0.01776265 0.01776265 0.00000000 1.0
0.02664397 0.02664397 0.00000000 1.0
0.03552529 0.03552529 0.00000000 1.0
0.04440662 0.04440662 0.00000000 1.0
0.05328794 0.05328794 0.00000000 1.0
0.06216927 0.06216927 0.00000000 1.0
0.07105059 0.07105059 0.00000000 1.0
0.07993191 0.07993191 0.00000000 1.0
0.08881324 0.08881324 0.00000000 1.0
0.09769456 0.09769456 0.00000000 1.0
0.10657588 0.10657588 0.00000000 1.0
0.11545721 0.11545721 0.00000000 1.0
0.12433853 0.12433853 0.00000000 1.0
0.13321985 0.13321985 0.00000000 1.0
0.14210118 0.14210118 0.00000000 1.0
0.15098250 0.15098250 0.00000000 1.0
0.15986382 0.15986382 0.00000000 1.0
0.16874515 0.16874515 0.00000000 1.0
0.17762647 0.17762647 0.00000000 1.0
0.18650780 0.18650780 0.00000000 1.0
0.19538912 0.19538912 0.00000000 1.0
0.20427044 0.20427044 0.00000000 1.0
0.21315177 0.21315177 0.00000000 1.0
0.22203309 0.22203309 0.00000000 1.0
0.23091441 0.23091441 0.00000000 1.0
0.23979574 0.23979574 0.00000000 1.0
0.24867706 0.24867706 0.00000000 1.0
0.25755838 0.25755838 0.00000000 1.0
0.26643971 0.26643971 0.00000000 1.0
0.27532103 0.27532103 0.00000000 1.0
0.28420236 0.28420236 0.00000000 1.0
0.29308368 0.29308368 0.00000000 1.0
0.30196500 0.30196500 0.00000000 1.0
0.31084633 0.31084633 0.00000000 1.0
0.31084633 0.31084633 0.00000000 1.0
0.29141843 0.32266843 0.00000000 1.0
0.27199054 0.33449054 0.00000000 1.0
0.25256264 0.34631264 0.00000000 1.0
0.23313474 0.35813474 0.00000000 1.0
0.21370685 0.36995685 0.00000000 1.0
0.19427895 0.38177895 0.00000000 1.0
0.17485106 0.39360106 0.00000000 1.0
0.15542316 0.40542316 0.00000000 1.0
0.13599527 0.41724527 0.00000000 1.0
0.11656737 0.42906737 0.00000000 1.0
0.09713948 0.44088948 0.00000000 1.0
0.07771158 0.45271158 0.00000000 1.0
0.05828369 0.46453369 0.00000000 1.0
0.03885579 0.47635579 0.00000000 1.0
0.01942790 0.48817790 0.00000000 1.0
-0.00000000 0.50000000 0.00000000 1.0
-0.00000000 0.50000000 0.00000000 1.0
-0.00000000 0.50000000 0.02380952 1.0
-0.00000000 0.50000000 0.04761905 1.0
-0.00000000 0.50000000 0.07142857 1.0
-0.00000000 0.50000000 0.09523810 1.0
-0.00000000 0.50000000 0.11904762 1.0
-0.00000000 0.50000000 0.14285714 1.0
-0.00000000 0.50000000 0.16666667 1.0
-0.00000000 0.50000000 0.19047619 1.0
-0.00000000 0.50000000 0.21428571 1.0
-0.00000000 0.50000000 0.23809524 1.0
-0.00000000 0.50000000 0.26190476 1.0
-0.00000000 0.50000000 0.28571429 1.0
-0.00000000 0.50000000 0.30952381 1.0
-0.00000000 0.50000000 0.33333333 1.0
-0.00000000 0.50000000 0.35714286 1.0
-0.00000000 0.50000000 0.38095238 1.0
-0.00000000 0.50000000 0.40476190 1.0
-0.00000000 0.50000000 0.42857143 1.0
-0.00000000 0.50000000 0.45238095 1.0
-0.00000000 0.50000000 0.47619048 1.0
-0.00000000 0.50000000 0.50000000 1.0
-0.00000000 0.50000000 0.50000000 1.0
0.01942790 0.48817790 0.50000000 1.0
0.03885579 0.47635579 0.50000000 1.0
0.05828369 0.46453369 0.50000000 1.0
0.07771158 0.45271158 0.50000000 1.0
0.09713948 0.44088948 0.50000000 1.0
0.11656737 0.42906737 0.50000000 1.0
0.13599527 0.41724527 0.50000000 1.0
0.15542316 0.40542316 0.50000000 1.0
0.17485106 0.39360106 0.50000000 1.0
0.19427895 0.38177895 0.50000000 1.0
0.21370685 0.36995685 0.50000000 1.0
0.23313474 0.35813474 0.50000000 1.0
0.25256264 0.34631264 0.50000000 1.0
0.27199054 0.33449054 0.50000000 1.0
0.29141843 0.32266843 0.50000000 1.0
0.31084633 0.31084633 0.50000000 1.0
0.31084633 0.31084633 0.50000000 1.0
0.30196500 0.30196500 0.50000000 1.0
0.29308368 0.29308368 0.50000000 1.0
0.28420236 0.28420236 0.50000000 1.0
0.27532103 0.27532103 0.50000000 1.0
0.26643971 0.26643971 0.50000000 1.0
0.25755838 0.25755838 0.50000000 1.0
0.24867706 0.24867706 0.50000000 1.0
0.23979574 0.23979574 0.50000000 1.0
0.23091441 0.23091441 0.50000000 1.0
0.22203309 0.22203309 0.50000000 1.0
0.21315177 0.21315177 0.50000000 1.0
0.20427044 0.20427044 0.50000000 1.0
0.19538912 0.19538912 0.50000000 1.0
0.18650780 0.18650780 0.50000000 1.0
0.17762647 0.17762647 0.50000000 1.0
0.16874515 0.16874515 0.50000000 1.0
0.15986382 0.15986382 0.50000000 1.0
0.15098250 0.15098250 0.50000000 1.0
0.14210118 0.14210118 0.50000000 1.0
0.13321985 0.13321985 0.50000000 1.0
0.12433853 0.12433853 0.50000000 1.0
0.11545721 0.11545721 0.50000000 1.0
0.10657588 0.10657588 0.50000000 1.0
0.09769456 0.09769456 0.50000000 1.0
0.08881324 0.08881324 0.50000000 1.0
0.07993191 0.07993191 0.50000000 1.0
0.07105059 0.07105059 0.50000000 1.0
0.06216927 0.06216927 0.50000000 1.0
0.05328794 0.05328794 0.50000000 1.0
0.04440662 0.04440662 0.50000000 1.0
0.03552529 0.03552529 0.50000000 1.0
0.02664397 0.02664397 0.50000000 1.0
0.01776265 0.01776265 0.50000000 1.0
0.00888132 0.00888132 0.50000000 1.0
0.00000000 0.00000000 0.50000000 1.0
-0.00000000 0.00000000 0.50000000 1.0
0.00000000 -0.00000000 0.47619048 1.0
-0.00000000 0.00000000 0.45238095 1.0
0.00000000 0.00000000 0.42857143 1.0
-0.00000000 0.00000000 0.40476190 1.0
-0.00000000 -0.00000000 0.38095238 1.0
-0.00000000 0.00000000 0.35714286 1.0
-0.00000000 0.00000000 0.33333333 1.0
0.00000000 -0.00000000 0.30952381 1.0
0.00000000 -0.00000000 0.28571429 1.0
-0.00000000 0.00000000 0.26190476 1.0
-0.00000000 0.00000000 0.23809524 1.0
0.00000000 0.00000000 0.21428571 1.0
-0.00000000 0.00000000 0.19047619 1.0
-0.00000000 0.00000000 0.16666667 1.0
-0.00000000 0.00000000 0.14285714 1.0
-0.00000000 0.00000000 0.11904762 1.0
0.00000000 -0.00000000 0.09523810 1.0
0.00000000 -0.00000000 0.07142857 1.0
0.00000000 -0.00000000 0.04761905 1.0
0.00000000 -0.00000000 0.02380952 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
-0.01785714 0.01785714 0.00000000 1.0
-0.03571429 0.03571429 0.00000000 1.0
-0.05357143 0.05357143 0.00000000 1.0
-0.07142857 0.07142857 0.00000000 1.0
-0.08928571 0.08928571 0.00000000 1.0
-0.10714286 0.10714286 0.00000000 1.0
-0.12500000 0.12500000 0.00000000 1.0
-0.14285714 0.14285714 0.00000000 1.0
-0.16071429 0.16071429 0.00000000 1.0
-0.17857143 0.17857143 0.00000000 1.0
-0.19642857 0.19642857 0.00000000 1.0
-0.21428571 0.21428571 0.00000000 1.0
-0.23214286 0.23214286 0.00000000 1.0
-0.25000000 0.25000000 0.00000000 1.0
-0.26785714 0.26785714 0.00000000 1.0
-0.28571429 0.28571429 0.00000000 1.0
-0.30357143 0.30357143 0.00000000 1.0
-0.32142857 0.32142857 0.00000000 1.0
-0.33928571 0.33928571 0.00000000 1.0
-0.35714286 0.35714286 0.00000000 1.0
-0.37500000 0.37500000 0.00000000 1.0
-0.39285714 0.39285714 0.00000000 1.0
-0.41071429 0.41071429 0.00000000 1.0
-0.42857143 0.42857143 0.00000000 1.0
-0.44642857 0.44642857 0.00000000 1.0
-0.46428571 0.46428571 0.00000000 1.0
-0.48214286 0.48214286 0.00000000 1.0
-0.50000000 0.50000000 0.00000000 1.0
-0.50000000 0.50000000 0.00000000 1.0
-0.49140211 0.50859789 0.00000000 1.0
-0.48280421 0.51719579 0.00000000 1.0
-0.47420632 0.52579368 0.00000000 1.0
-0.46560842 0.53439158 0.00000000 1.0
-0.45701053 0.54298947 0.00000000 1.0
-0.44841263 0.55158737 0.00000000 1.0
-0.43981474 0.56018526 0.00000000 1.0
-0.43121685 0.56878315 0.00000000 1.0
-0.42261895 0.57738105 0.00000000 1.0
-0.41402106 0.58597894 0.00000000 1.0
-0.40542316 0.59457684 0.00000000 1.0
-0.39682527 0.60317473 0.00000000 1.0
-0.38822737 0.61177263 0.00000000 1.0
-0.37962948 0.62037052 0.00000000 1.0
-0.37103159 0.62896841 0.00000000 1.0
-0.36243369 0.63756631 0.00000000 1.0
-0.35383580 0.64616420 0.00000000 1.0
-0.34523790 0.65476210 0.00000000 1.0
-0.33664001 0.66335999 0.00000000 1.0
-0.32804211 0.67195789 0.00000000 1.0
-0.31944422 0.68055578 0.00000000 1.0
-0.31084633 0.68915367 0.00000000 1.0
-0.31084633 0.68915367 0.00000000 1.0
-0.31084633 0.68915367 0.02380952 1.0
-0.31084633 0.68915367 0.04761905 1.0
-0.31084633 0.68915367 0.07142857 1.0
-0.31084633 0.68915367 0.09523810 1.0
-0.31084633 0.68915367 0.11904762 1.0
-0.31084633 0.68915367 0.14285714 1.0
-0.31084633 0.68915367 0.16666667 1.0
-0.31084633 0.68915367 0.19047619 1.0
-0.31084633 0.68915367 0.21428571 1.0
-0.31084633 0.68915367 0.23809524 1.0
-0.31084633 0.68915367 0.26190476 1.0
-0.31084633 0.68915367 0.28571429 1.0
-0.31084633 0.68915367 0.30952381 1.0
-0.31084633 0.68915367 0.33333333 1.0
-0.31084633 0.68915367 0.35714286 1.0
-0.31084633 0.68915367 0.38095238 1.0
-0.31084633 0.68915367 0.40476190 1.0
-0.31084633 0.68915367 0.42857143 1.0
-0.31084633 0.68915367 0.45238095 1.0
-0.31084633 0.68915367 0.47619048 1.0
-0.31084633 0.68915367 0.50000000 1.0
-0.31084633 0.68915367 0.50000000 1.0
-0.31944422 0.68055578 0.50000000 1.0
-0.32804211 0.67195789 0.50000000 1.0
-0.33664001 0.66335999 0.50000000 1.0
-0.34523790 0.65476210 0.50000000 1.0
-0.35383580 0.64616420 0.50000000 1.0
-0.36243369 0.63756631 0.50000000 1.0
-0.37103159 0.62896841 0.50000000 1.0
-0.37962948 0.62037052 0.50000000 1.0
-0.38822737 0.61177263 0.50000000 1.0
-0.39682527 0.60317473 0.50000000 1.0
-0.40542316 0.59457684 0.50000000 1.0
-0.41402106 0.58597894 0.50000000 1.0
-0.42261895 0.57738105 0.50000000 1.0
-0.43121685 0.56878315 0.50000000 1.0
-0.43981474 0.56018526 0.50000000 1.0
-0.44841263 0.55158737 0.50000000 1.0
-0.45701053 0.54298947 0.50000000 1.0
-0.46560842 0.53439158 0.50000000 1.0
-0.47420632 0.52579368 0.50000000 1.0
-0.48280421 0.51719579 0.50000000 1.0
-0.49140211 0.50859789 0.50000000 1.0
-0.50000000 0.50000000 0.50000000 1.0
-0.50000000 0.50000000 0.50000000 1.0
-0.50000000 0.50000000 0.47619048 1.0
-0.50000000 0.50000000 0.45238095 1.0
-0.50000000 0.50000000 0.42857143 1.0
-0.50000000 0.50000000 0.40476190 1.0
-0.50000000 0.50000000 0.38095238 1.0
-0.50000000 0.50000000 0.35714286 1.0
-0.50000000 0.50000000 0.33333333 1.0
-0.50000000 0.50000000 0.30952381 1.0
-0.50000000 0.50000000 0.28571429 1.0
-0.50000000 0.50000000 0.26190476 1.0
-0.50000000 0.50000000 0.23809524 1.0
-0.50000000 0.50000000 0.21428571 1.0
-0.50000000 0.50000000 0.19047619 1.0
-0.50000000 0.50000000 0.16666667 1.0
-0.50000000 0.50000000 0.14285714 1.0
-0.50000000 0.50000000 0.11904762 1.0
-0.50000000 0.50000000 0.09523810 1.0
-0.50000000 0.50000000 0.07142857 1.0
-0.50000000 0.50000000 0.04761905 1.0
-0.50000000 0.50000000 0.02380952 1.0
-0.50000000 0.50000000 0.00000000 1.0
-0.00000000 0.00000000 0.50000000 1.0
-0.01785714 0.01785714 0.50000000 1.0
-0.03571429 0.03571429 0.50000000 1.0
-0.05357143 0.05357143 0.50000000 1.0
-0.07142857 0.07142857 0.50000000 1.0
-0.08928571 0.08928571 0.50000000 1.0
-0.10714286 0.10714286 0.50000000 1.0
-0.12500000 0.12500000 0.50000000 1.0
-0.14285714 0.14285714 0.50000000 1.0
-0.16071429 0.16071429 0.50000000 1.0
-0.17857143 0.17857143 0.50000000 1.0
-0.19642857 0.19642857 0.50000000 1.0
-0.21428571 0.21428571 0.50000000 1.0
-0.23214286 0.23214286 0.50000000 1.0
-0.25000000 0.25000000 0.50000000 1.0
-0.26785714 0.26785714 0.50000000 1.0
-0.28571429 0.28571429 0.50000000 1.0
-0.30357143 0.30357143 0.50000000 1.0
-0.32142857 0.32142857 0.50000000 1.0
-0.33928571 0.33928571 0.50000000 1.0
-0.35714286 0.35714286 0.50000000 1.0
-0.37500000 0.37500000 0.50000000 1.0
-0.39285714 0.39285714 0.50000000 1.0
-0.41071429 0.41071429 0.50000000 1.0
-0.42857143 0.42857143 0.50000000 1.0
-0.44642857 0.44642857 0.50000000 1.0
-0.46428571 0.46428571 0.50000000 1.0
-0.48214286 0.48214286 0.50000000 1.0
-0.50000000 0.50000000 0.50000000 1.0