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Commit e0cc8b54 authored by Andrew Emerson's avatar Andrew Emerson
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Added QE TA2O5 input

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quantum_espresso/inputs/TA2O5/Ta2O5-2x2xz-552.in 0 → 100755
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&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './save/' ,
pseudo_dir = './',
prefix = 'ta2o5' ,
!disk_io = 'default' ,
!verbosity = 'high' ,
!forc_conv_thr = 1.0D-3
/
&SYSTEM
ibrav = 8,
celldm(1) = 26.9474,
celldm(2) = 0.8457223,
celldm(3) = 1.1,
nosym = .true.
nat = 96,
ntyp = 2,
ecutwfc = 130 ,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_beta=0.5D0,
maxiter=200
/
ATOMIC_SPECIES
Ta 180.95 Ta.pbe-mt_fhi.UPF
O 15.999 O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {bohr}
Ta 0.000000000 11.395009900 0.000000000
Ta 3.368425000 16.591131527 0.000000000
Ta 10.105275001 17.536917899 0.000000000
Ta 6.736849999 11.395009900 0.000000000
Ta 3.368425000 5.196124321 0.000000000
Ta 0.000000000 0.000000000 0.000000000
Ta 6.736849999 0.000000000 0.000000000
Ta 10.105275001 6.141910692 0.000000000
Ta 13.473700000 11.395009900 0.000000000
Ta 16.842125000 16.591131527 0.000000000
Ta 20.210549999 11.395009900 0.000000000
Ta 16.842125000 5.196124321 0.000000000
Ta 13.473700000 0.000000000 0.000000000
Ta 20.210549999 0.000000000 0.000000000
Ta 23.578975001 6.141910692 0.000000000
Ta 23.578975001 17.536917899 0.000000000
Ta 6.736849999 0.000000000 7.218723406
Ta 13.473700000 0.000000000 7.218723406
Ta 20.210549999 0.000000000 7.218723406
Ta 26.947400000 0.000000000 7.218723406
Ta 3.368425000 5.196124321 7.218723406
Ta 0.000000000 11.395009900 7.218723406
Ta 6.736849999 11.395009900 7.218723406
Ta 10.105275001 6.141910692 7.218723406
Ta 16.842125000 5.196124321 7.218723406
Ta 13.473700000 11.395009900 7.218723406
Ta 20.210549999 11.395009900 7.218723406
Ta 23.578975001 6.141910692 7.218723406
Ta 23.578975001 17.536917899 7.218723406
Ta 16.842125000 16.591131527 7.218723406
Ta 10.105275001 17.536917899 7.218723406
Ta 3.368425000 16.591131527 7.218723406
O 0.000000000 11.292453485 3.609364398
O 0.794948301 7.737210245 0.000000000
O 3.381898699 1.333217226 0.000000000
O 3.368425000 4.888457771 3.609364398
O 5.982322799 7.737210245 0.000000000
O 7.599166801 3.509661712 0.000000000
O 10.105275001 6.335624772 3.609364398
O 12.651804300 3.509661712 0.000000000
O 16.855598699 1.333217226 0.000000000
O 16.842125000 4.888457771 3.609364398
O 21.072866801 3.509661712 0.000000000
O 23.578975001 6.335624772 3.609364398
O 26.125504300 3.509661712 0.000000000
O 19.456022800 7.737210245 0.000000000
O 23.592448701 9.936446845 0.000000000
O 20.210549999 11.292453485 3.609364398
O 14.268648299 7.737210245 0.000000000
O 13.473700000 11.292453485 3.609364398
O 10.118748700 9.936446845 0.000000000
O 6.736849999 11.292453485 3.609364398
O 3.381898699 12.728224432 0.000000000
O 7.599166801 14.904671615 0.000000000
O 12.651804300 14.904671615 0.000000000
O 16.855598699 12.728224432 0.000000000
O 21.072866801 14.904671615 0.000000000
O 26.125504300 14.904671615 0.000000000
O 23.578975001 17.730631978 3.609364398
O 23.592448701 21.331456745 0.000000000
O 19.456022800 19.132220148 0.000000000
O 16.842125000 16.283467671 3.609364398
O 14.268648299 19.132220148 0.000000000
O 10.105275001 17.730631978 3.609364398
O 10.118748700 21.331456745 0.000000000
O 5.982322799 19.132220148 0.000000000
O 3.368425000 16.283467671 3.609364398
O 0.794948301 19.132220148 0.000000000
O 0.000000000 22.687460693 3.609364398
O 6.736849999 22.687460693 3.609364398
O 13.473700000 22.687460693 3.609364398
O 20.210549999 22.687460693 3.609364398
O 3.381898699 1.333217226 7.218723406
O 7.599166801 3.509661712 7.218723406
O 12.651804300 3.509661712 7.218723406
O 16.855598699 1.333217226 7.218723406
O 21.072866801 3.509661712 7.218723406
O 26.125504300 3.509661712 7.218723406
O 19.456022800 7.737210245 7.218723406
O 14.268648299 7.737210245 7.218723406
O 10.118748700 9.936446845 7.218723406
O 5.982322799 7.737210245 7.218723406
O 0.794948301 7.737210245 7.218723406
O 3.381898699 12.728224432 7.218723406
O 7.599166801 14.904671615 7.218723406
O 12.651804300 14.904671615 7.218723406
O 16.855598699 12.728224432 7.218723406
O 21.072866801 14.904671615 7.218723406
O 23.592448701 9.936446845 7.218723406
O 26.125504300 14.904671615 7.218723406
O 23.592448701 21.331456745 7.218723406
O 19.456022800 19.132220148 7.218723406
O 14.268648299 19.132220148 7.218723406
O 10.118748700 21.331456745 7.218723406
O 5.982322799 19.132220148 7.218723406
O 0.794948301 19.132220148 7.218723406
K_POINTS automatic
5 5 2 0 0 0
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