Dear users and developers, How can i add GPU in this input/slurm? Or i need plugin for QE? Bes regards, -- Vorobyev Stepan ITMO university , Infochemistry science centre
TiO2101.slurm
Description: Binary data
&CONTROL
calculation = 'relax'
etot_conv_thr = 6.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
tefield = .true.
dipfield = .true.
wf_collect = .true.
!max_seconds = 64800
/
&SYSTEM
degauss = 0.02
ecutrho = 5.0000000000d+02
ecutwfc = 5.0000000000d+01
ibrav = 0
nat = 384
!nosym = .true.
!nspin = 2
ntyp = 2
occupations = 'smearing'
smearing = 'gaussian'
vdw_corr = 'DFT-D3'
edir = 3
emaxpos = 0.85
eopreg = 0.0304432958
eamp = 0.0
/
&ELECTRONS
!conv_thr = 1.2000000000d-09
electron_maxstep = 300
mixing_beta = 4.0000000000d-01
/
&ions
/
&cell
/
ATOMIC_SPECIES
O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF
ATOMIC_POSITIONS crystal
O 0.0876560000 0.9284370000 0.0000000000 0 0 0
O 0.0876560000 0.4284370000 0.0000000000 0 0 0
O 0.3376560000 0.9284370000 0.0000000000 0 0 0
O 0.3376560000 0.4284370000 0.0000000000 0 0 0
O 0.5876560000 0.9284370000 0.0000000000 0 0 0
O 0.5876560000 0.4284370000 0.0000000000 0 0 0
O 0.8376560000 0.9284370000 0.0000000000 0 0 0
O 0.8376560000 0.4284370000 0.0000000000 0 0 0
O 0.9626560000 0.1784380000 0.0000000000 0 0 0
O 0.9626560000 0.6784380000 0.0000000000 0 0 0
O 0.2126560000 0.1784380000 0.0000000000 0 0 0
O 0.2126560000 0.6784380000 0.0000000000 0 0 0
O 0.4626560000 0.1784380000 0.0000000000 0 0 0
O 0.4626560000 0.6784380000 0.0000000000 0 0 0
O 0.7126560000 0.1784380000 0.0000000000 0 0 0
O 0.7126560000 0.6784380000 0.0000000000 0 0 0
Ti 0.0876560000 0.3419790000 0.0221450000 0 0 0
Ti 0.0876560000 0.8419790000 0.0221450000 0 0 0
Ti 0.3376560000 0.3419790000 0.0221450000 0 0 0
Ti 0.3376560000 0.8419790000 0.0221450000 0 0 0
Ti 0.5876560000 0.3419790000 0.0221450000 0 0 0
Ti 0.5876560000 0.8419790000 0.0221450000 0 0 0
Ti 0.8376560000 0.3419790000 0.0221450000 0 0 0
Ti 0.8376560000 0.8419790000 0.0221450000 0 0 0
Ti 0.9626560000 0.0919790000 0.0221450000 0 0 0
Ti 0.9626560000 0.5919790000 0.0221450000 0 0 0
Ti 0.2126560000 0.0919790000 0.0221450000 0 0 0
Ti 0.2126560000 0.5919790000 0.0221450000 0 0 0
Ti 0.4626560000 0.0919790000 0.0221450000 0 0 0
Ti 0.4626560000 0.5919790000 0.0221450000 0 0 0
Ti 0.7126560000 0.0919790000 0.0221450000 0 0 0
Ti 0.7126560000 0.5919790000 0.0221450000 0 0 0
O 0.0876560000 0.0742710000 0.0266800000 0 0 0
O 0.0876560000 0.5742710000 0.0266800000 0 0 0
O 0.3376560000 0.0742710000 0.0266800000 0 0 0
O 0.3376560000 0.5742710000 0.0266800000 0 0 0
O 0.5876560000 0.0742710000 0.0266800000 0 0 0
O 0.5876560000 0.5742710000 0.0266800000 0 0 0
O 0.8376560000 0.0742710000 0.0266800000 0 0 0
O 0.8376560000 0.5742710000 0.0266800000 0 0 0
O 0.9626560000 0.3242710000 0.0266800000 0 0 0
O 0.9626560000 0.8242710000 0.0266800000 0 0 0
O 0.2126560000 0.3242710000 0.0266800000 0 0 0
O 0.2126560000 0.8242710000 0.0266800000 0 0 0
O 0.4626560000 0.3242710000 0.0266800000 0 0 0
O 0.4626560000 0.8242710000 0.0266800000 0 0 0
O 0.7126560000 0.3242710000 0.0266800000 0 0 0
O 0.7126560000 0.8242710000 0.0266800000 0 0 0
O 0.9626560000 0.0055210000 0.0442890000 0 0 0
O 0.9626560000 0.5055210000 0.0442890000 0 0 0
O 0.2126560000 0.0055210000 0.0442890000 0 0 0
O 0.2126560000 0.5055210000 0.0442890000 0 0 0
O 0.4626560000 0.0055210000 0.0442890000 0 0 0
O 0.4626560000 0.5055210000 0.0442890000 0 0 0
O 0.7126560000 0.0055210000 0.0442890000 0 0 0
O 0.7126560000 0.5055210000 0.0442890000 0 0 0
O 0.0876560000 0.2555210000 0.0442890000 0 0 0
O 0.0876560000 0.7555210000 0.0442890000 0 0 0
O 0.3376560000 0.2555210000 0.0442890000 0 0 0
O 0.3376560000 0.7555210000 0.0442890000 0 0 0
O 0.5876560000 0.2555210000 0.0442890000 0 0 0
O 0.5876560000 0.7555210000 0.0442890000 0 0 0
O 0.8376560000 0.2555210000 0.0442890000 0 0 0
O 0.8376560000 0.7555210000 0.0442890000 0 0 0
Ti 0.0876560000 0.9878130000 0.0488250000 0 0 0
Ti 0.0876560000 0.4878130000 0.0488250000 0 0 0
Ti 0.3376560000 0.9878130000 0.0488250000 0 0 0
Ti 0.3376560000 0.4878130000 0.0488250000 0 0 0
Ti 0.5876560000 0.9878130000 0.0488250000 0 0 0
Ti 0.5876560000 0.4878130000 0.0488250000 0 0 0
Ti 0.8376560000 0.9878130000 0.0488250000 0 0 0
Ti 0.8376560000 0.4878130000 0.0488250000 0 0 0
Ti 0.9626560000 0.2378130000 0.0488250000 0 0 0
Ti 0.9626560000 0.7378130000 0.0488250000 0 0 0
Ti 0.2126560000 0.2378130000 0.0488250000 0 0 0
Ti 0.2126560000 0.7378130000 0.0488250000 0 0 0
Ti 0.4626560000 0.2378130000 0.0488250000 0 0 0
Ti 0.4626560000 0.7378130000 0.0488250000 0 0 0
Ti 0.7126560000 0.2378130000 0.0488250000 0 0 0
Ti 0.7126560000 0.7378130000 0.0488250000 0 0 0
O 0.0876560000 0.4013540000 0.0709700000 0 0 0
O 0.0876560000 0.9013540000 0.0709700000 0 0 0
O 0.3376560000 0.4013540000 0.0709700000 0 0 0
O 0.3376560000 0.9013540000 0.0709700000 0 0 0
O 0.5876560000 0.4013540000 0.0709700000 0 0 0
O 0.5876560000 0.9013540000 0.0709700000 0 0 0
O 0.8376560000 0.4013540000 0.0709700000 0 0 0
O 0.8376560000 0.9013540000 0.0709700000 0 0 0
O 0.9626560000 0.1513540000 0.0709700000 0 0 0
O 0.9626560000 0.6513540000 0.0709700000 0 0 0
O 0.2126560000 0.1513540000 0.0709700000 0 0 0
O 0.2126560000 0.6513540000 0.0709700000 0 0 0
O 0.4626560000 0.1513540000 0.0709700000 0 0 0
O 0.4626560000 0.6513540000 0.0709700000 0 0 0
O 0.7126560000 0.1513540000 0.0709700000 0 0 0
O 0.7126560000 0.6513540000 0.0709700000 0 0 0
O 0.0876560000 0.0117710000 0.1067210000 0 0 0
O 0.0876560000 0.5117710000 0.1067210000 0 0 0
O 0.3376560000 0.0117710000 0.1067210000 0 0 0
O 0.3376560000 0.5117710000 0.1067210000 0 0 0
O 0.5876560000 0.0117710000 0.1067210000 0 0 0
O 0.5876560000 0.5117710000 0.1067210000 0 0 0
O 0.8376560000 0.0117710000 0.1067210000 0 0 0
O 0.8376560000 0.5117710000 0.1067210000 0 0 0
O 0.9626560000 0.2617710000 0.1067210000 0 0 0
O 0.9626560000 0.7617710000 0.1067210000 0 0 0
O 0.2126560000 0.2617710000 0.1067210000 0 0 0
O 0.2126560000 0.7617710000 0.1067210000 0 0 0
O 0.4626560000 0.2617710000 0.1067210000 0 0 0
O 0.4626560000 0.7617710000 0.1067210000 0 0 0
O 0.7126560000 0.2617710000 0.1067210000 0 0 0
O 0.7126560000 0.7617710000 0.1067210000 0 0 0
Ti 0.0876560000 0.9253130000 0.1288660000 0 0 0
Ti 0.0876560000 0.4253130000 0.1288660000 0 0 0
Ti 0.3376560000 0.9253130000 0.1288660000 0 0 0
Ti 0.3376560000 0.4253130000 0.1288660000 0 0 0
Ti 0.5876560000 0.9253130000 0.1288660000 0 0 0
Ti 0.5876560000 0.4253130000 0.1288660000 0 0 0
Ti 0.8376560000 0.9253130000 0.1288660000 0 0 0
Ti 0.8376560000 0.4253130000 0.1288660000 0 0 0
Ti 0.9626560000 0.1753130000 0.1288660000 0 0 0
Ti 0.9626560000 0.6753130000 0.1288660000 0 0 0
Ti 0.2126560000 0.1753130000 0.1288660000 0 0 0
Ti 0.2126560000 0.6753130000 0.1288660000 0 0 0
Ti 0.4626560000 0.1753130000 0.1288660000 0 0 0
Ti 0.4626560000 0.6753130000 0.1288660000 0 0 0
Ti 0.7126560000 0.1753130000 0.1288660000 0 0 0
Ti 0.7126560000 0.6753130000 0.1288660000 0 0 0
O 0.0876560000 0.1576040000 0.1334020000 0 0 0
O 0.0876560000 0.6576040000 0.1334020000 0 0 0
O 0.3376560000 0.1576040000 0.1334020000 0 0 0
O 0.3376560000 0.6576040000 0.1334020000 0 0 0
O 0.5876560000 0.1576040000 0.1334020000 0 0 0
O 0.5876560000 0.6576040000 0.1334020000 0 0 0
O 0.8376560000 0.1576040000 0.1334020000 0 0 0
O 0.8376560000 0.6576040000 0.1334020000 0 0 0
O 0.9626560000 0.4076040000 0.1334020000 0 0 0
O 0.9626560000 0.9076040000 0.1334020000 0 0 0
O 0.2126560000 0.4076040000 0.1334020000 0 0 0
O 0.2126560000 0.9076040000 0.1334020000 0 0 0
O 0.4626560000 0.4076040000 0.1334020000 0 0 0
O 0.4626560000 0.9076040000 0.1334020000 0 0 0
O 0.7126560000 0.4076040000 0.1334020000 0 0 0
O 0.7126560000 0.9076040000 0.1334020000 0 0 0
O 0.9626560000 0.0888540000 0.1510110000 0 0 0
O 0.9626560000 0.5888540000 0.1510110000 0 0 0
O 0.2126560000 0.0888540000 0.1510110000 0 0 0
O 0.2126560000 0.5888540000 0.1510110000 0 0 0
O 0.4626560000 0.0888540000 0.1510110000 0 0 0
O 0.4626560000 0.5888540000 0.1510110000 0 0 0
O 0.7126560000 0.0888540000 0.1510110000 0 0 0
O 0.7126560000 0.5888540000 0.1510110000 0 0 0
O 0.0876560000 0.3388540000 0.1510110000 0 0 0
O 0.0876560000 0.8388540000 0.1510110000 0 0 0
O 0.3376560000 0.3388540000 0.1510110000 0 0 0
O 0.3376560000 0.8388540000 0.1510110000 0 0 0
O 0.5876560000 0.3388540000 0.1510110000 0 0 0
O 0.5876560000 0.8388540000 0.1510110000 0 0 0
O 0.8376560000 0.3388540000 0.1510110000 0 0 0
O 0.8376560000 0.8388540000 0.1510110000 0 0 0
Ti 0.0876560000 0.0711460000 0.1555460000 0 0 0
Ti 0.0876560000 0.5711460000 0.1555460000 0 0 0
Ti 0.3376560000 0.0711460000 0.1555460000 0 0 0
Ti 0.3376560000 0.5711460000 0.1555460000 0 0 0
Ti 0.5876560000 0.0711460000 0.1555460000 0 0 0
Ti 0.5876560000 0.5711460000 0.1555460000 0 0 0
Ti 0.8376560000 0.0711460000 0.1555460000 0 0 0
Ti 0.8376560000 0.5711460000 0.1555460000 0 0 0
Ti 0.9626560000 0.3211460000 0.1555460000 0 0 0
Ti 0.9626560000 0.8211460000 0.1555460000 0 0 0
Ti 0.2126560000 0.3211460000 0.1555460000 0 0 0
Ti 0.2126560000 0.8211460000 0.1555460000 0 0 0
Ti 0.4626560000 0.3211460000 0.1555460000 0 0 0
Ti 0.4626560000 0.8211460000 0.1555460000 0 0 0
Ti 0.7126560000 0.3211460000 0.1555460000 0 0 0
Ti 0.7126560000 0.8211460000 0.1555460000 0 0 0
O 0.0876560000 0.9846880000 0.1776910000 0 0 0
O 0.0876560000 0.4846880000 0.1776910000 0 0 0
O 0.3376560000 0.9846880000 0.1776910000 0 0 0
O 0.3376560000 0.4846880000 0.1776910000 0 0 0
O 0.5876560000 0.9846880000 0.1776910000 0 0 0
O 0.5876560000 0.4846880000 0.1776910000 0 0 0
O 0.8376560000 0.9846880000 0.1776910000 0 0 0
O 0.8376560000 0.4846880000 0.1776910000 0 0 0
O 0.9626560000 0.2346880000 0.1776910000 0 0 0
O 0.9626560000 0.7346880000 0.1776910000 0 0 0
O 0.2126560000 0.2346880000 0.1776910000 0 0 0
O 0.2126560000 0.7346880000 0.1776910000 0 0 0
O 0.4626560000 0.2346880000 0.1776910000 0 0 0
O 0.4626560000 0.7346880000 0.1776910000 0 0 0
O 0.7126560000 0.2346880000 0.1776910000 0 0 0
O 0.7126560000 0.7346880000 0.1776910000 0 0 0
O 0.0876560000 0.0951040000 0.2134430000 1 1 1
O 0.0876560000 0.5951040000 0.2134430000 1 1 1
O 0.3376560000 0.0951040000 0.2134430000 1 1 1
O 0.3376560000 0.5951040000 0.2134430000 1 1 1
O 0.5876560000 0.0951040000 0.2134430000 1 1 1
O 0.5876560000 0.5951040000 0.2134430000 1 1 1
O 0.8376560000 0.0951040000 0.2134430000 1 1 1
O 0.8376560000 0.5951040000 0.2134430000 1 1 1
O 0.9626560000 0.3451040000 0.2134430000 1 1 1
O 0.9626560000 0.8451040000 0.2134430000 1 1 1
O 0.2126560000 0.3451040000 0.2134430000 1 1 1
O 0.2126560000 0.8451040000 0.2134430000 1 1 1
O 0.4626560000 0.3451040000 0.2134430000 1 1 1
O 0.4626560000 0.8451040000 0.2134430000 1 1 1
O 0.7126560000 0.3451040000 0.2134430000 1 1 1
O 0.7126560000 0.8451040000 0.2134430000 1 1 1
Ti 0.0876560000 0.0086460000 0.2355880000 1 1 1
Ti 0.0876560000 0.5086460000 0.2355880000 1 1 1
Ti 0.3376560000 0.0086460000 0.2355880000 1 1 1
Ti 0.3376560000 0.5086460000 0.2355880000 1 1 1
Ti 0.5876560000 0.0086460000 0.2355880000 1 1 1
Ti 0.5876560000 0.5086460000 0.2355880000 1 1 1
Ti 0.8376560000 0.0086460000 0.2355880000 1 1 1
Ti 0.8376560000 0.5086460000 0.2355880000 1 1 1
Ti 0.9626560000 0.2586460000 0.2355880000 1 1 1
Ti 0.9626560000 0.7586460000 0.2355880000 1 1 1
Ti 0.2126560000 0.2586460000 0.2355880000 1 1 1
Ti 0.2126560000 0.7586460000 0.2355880000 1 1 1
Ti 0.4626560000 0.2586460000 0.2355880000 1 1 1
Ti 0.4626560000 0.7586460000 0.2355880000 1 1 1
Ti 0.7126560000 0.2586460000 0.2355880000 1 1 1
Ti 0.7126560000 0.7586460000 0.2355880000 1 1 1
O 0.0876560000 0.2409380000 0.2401230000 1 1 1
O 0.0876560000 0.7409380000 0.2401230000 1 1 1
O 0.3376560000 0.2409380000 0.2401230000 1 1 1
O 0.3376560000 0.7409380000 0.2401230000 1 1 1
O 0.5876560000 0.2409380000 0.2401230000 1 1 1
O 0.5876560000 0.7409380000 0.2401230000 1 1 1
O 0.8376560000 0.2409380000 0.2401230000 1 1 1
O 0.8376560000 0.7409380000 0.2401230000 1 1 1
O 0.9626560000 0.9909370000 0.2401230000 1 1 1
O 0.9626560000 0.4909370000 0.2401230000 1 1 1
O 0.2126560000 0.9909370000 0.2401230000 1 1 1
O 0.2126560000 0.4909370000 0.2401230000 1 1 1
O 0.4626560000 0.9909370000 0.2401230000 1 1 1
O 0.4626560000 0.4909370000 0.2401230000 1 1 1
O 0.7126560000 0.9909370000 0.2401230000 1 1 1
O 0.7126560000 0.4909370000 0.2401230000 1 1 1
O 0.9626560000 0.1721880000 0.2577320000 1 1 1
O 0.9626560000 0.6721880000 0.2577320000 1 1 1
O 0.2126560000 0.1721880000 0.2577320000 1 1 1
O 0.2126560000 0.6721880000 0.2577320000 1 1 1
O 0.4626560000 0.1721880000 0.2577320000 1 1 1
O 0.4626560000 0.6721880000 0.2577320000 1 1 1
O 0.7126560000 0.1721880000 0.2577320000 1 1 1
O 0.7126560000 0.6721880000 0.2577320000 1 1 1
O 0.0876560000 0.4221880000 0.2577320000 1 1 1
O 0.0876560000 0.9221880000 0.2577320000 1 1 1
O 0.3376560000 0.4221880000 0.2577320000 1 1 1
O 0.3376560000 0.9221880000 0.2577320000 1 1 1
O 0.5876560000 0.4221880000 0.2577320000 1 1 1
O 0.5876560000 0.9221880000 0.2577320000 1 1 1
O 0.8376560000 0.4221880000 0.2577320000 1 1 1
O 0.8376560000 0.9221880000 0.2577320000 1 1 1
Ti 0.0876560000 0.1544790000 0.2622680000 1 1 1
Ti 0.0876560000 0.6544790000 0.2622680000 1 1 1
Ti 0.3376560000 0.1544790000 0.2622680000 1 1 1
Ti 0.3376560000 0.6544790000 0.2622680000 1 1 1
Ti 0.5876560000 0.1544790000 0.2622680000 1 1 1
Ti 0.5876560000 0.6544790000 0.2622680000 1 1 1
Ti 0.8376560000 0.1544790000 0.2622680000 1 1 1
Ti 0.8376560000 0.6544790000 0.2622680000 1 1 1
Ti 0.9626560000 0.4044790000 0.2622680000 1 1 1
Ti 0.9626560000 0.9044790000 0.2622680000 1 1 1
Ti 0.2126560000 0.4044790000 0.2622680000 1 1 1
Ti 0.2126560000 0.9044790000 0.2622680000 1 1 1
Ti 0.4626560000 0.4044790000 0.2622680000 1 1 1
Ti 0.4626560000 0.9044790000 0.2622680000 1 1 1
Ti 0.7126560000 0.4044790000 0.2622680000 1 1 1
Ti 0.7126560000 0.9044790000 0.2622680000 1 1 1
O 0.0876560000 0.0680210000 0.2844130000 1 1 1
O 0.0876560000 0.5680210000 0.2844130000 1 1 1
O 0.3376560000 0.0680210000 0.2844130000 1 1 1
O 0.3376560000 0.5680210000 0.2844130000 1 1 1
O 0.5876560000 0.0680210000 0.2844130000 1 1 1
O 0.5876560000 0.5680210000 0.2844130000 1 1 1
O 0.8376560000 0.0680210000 0.2844130000 1 1 1
O 0.8376560000 0.5680210000 0.2844130000 1 1 1
O 0.9626560000 0.3180210000 0.2844130000 1 1 1
O 0.9626560000 0.8180210000 0.2844130000 1 1 1
O 0.2126560000 0.3180210000 0.2844130000 1 1 1
O 0.2126560000 0.8180210000 0.2844130000 1 1 1
O 0.4626560000 0.3180210000 0.2844130000 1 1 1
O 0.4626560000 0.8180210000 0.2844130000 1 1 1
O 0.7126560000 0.3180210000 0.2844130000 1 1 1
O 0.7126560000 0.8180210000 0.2844130000 1 1 1
O 0.0876560000 0.1784380000 0.3201640000 1 1 1
O 0.0876560000 0.6784380000 0.3201640000 1 1 1
O 0.3376560000 0.1784380000 0.3201640000 1 1 1
O 0.3376560000 0.6784380000 0.3201640000 1 1 1
O 0.5876560000 0.1784380000 0.3201640000 1 1 1
O 0.5876560000 0.6784380000 0.3201640000 1 1 1
O 0.8376560000 0.1784380000 0.3201640000 1 1 1
O 0.8376560000 0.6784380000 0.3201640000 1 1 1
O 0.9626560000 0.9284370000 0.3201640000 1 1 1
O 0.9626560000 0.4284370000 0.3201640000 1 1 1
O 0.2126560000 0.9284370000 0.3201640000 1 1 1
O 0.2126560000 0.4284370000 0.3201640000 1 1 1
O 0.4626560000 0.9284370000 0.3201640000 1 1 1
O 0.4626560000 0.4284370000 0.3201640000 1 1 1
O 0.7126560000 0.9284370000 0.3201640000 1 1 1
O 0.7126560000 0.4284370000 0.3201640000 1 1 1
Ti 0.0876560000 0.0919790000 0.3423090000 1 1 1
Ti 0.0876560000 0.5919790000 0.3423090000 1 1 1
Ti 0.3376560000 0.0919790000 0.3423090000 1 1 1
Ti 0.3376560000 0.5919790000 0.3423090000 1 1 1
Ti 0.5876560000 0.0919790000 0.3423090000 1 1 1
Ti 0.5876560000 0.5919790000 0.3423090000 1 1 1
Ti 0.8376560000 0.0919790000 0.3423090000 1 1 1
Ti 0.8376560000 0.5919790000 0.3423090000 1 1 1
Ti 0.9626560000 0.3419790000 0.3423090000 1 1 1
Ti 0.9626560000 0.8419790000 0.3423090000 1 1 1
Ti 0.2126560000 0.3419790000 0.3423090000 1 1 1
Ti 0.2126560000 0.8419790000 0.3423090000 1 1 1
Ti 0.4626560000 0.3419790000 0.3423090000 1 1 1
Ti 0.4626560000 0.8419790000 0.3423090000 1 1 1
Ti 0.7126560000 0.3419790000 0.3423090000 1 1 1
Ti 0.7126560000 0.8419790000 0.3423090000 1 1 1
O 0.0876560000 0.3242710000 0.3468450000 1 1 1
O 0.0876560000 0.8242710000 0.3468450000 1 1 1
O 0.3376560000 0.3242710000 0.3468450000 1 1 1
O 0.3376560000 0.8242710000 0.3468450000 1 1 1
O 0.5876560000 0.3242710000 0.3468450000 1 1 1
O 0.5876560000 0.8242710000 0.3468450000 1 1 1
O 0.8376560000 0.3242710000 0.3468450000 1 1 1
O 0.8376560000 0.8242710000 0.3468450000 1 1 1
O 0.9626560000 0.0742710000 0.3468450000 1 1 1
O 0.9626560000 0.5742710000 0.3468450000 1 1 1
O 0.2126560000 0.0742710000 0.3468450000 1 1 1
O 0.2126560000 0.5742710000 0.3468450000 1 1 1
O 0.4626560000 0.0742710000 0.3468450000 1 1 1
O 0.4626560000 0.5742710000 0.3468450000 1 1 1
O 0.7126560000 0.0742710000 0.3468450000 1 1 1
O 0.7126560000 0.5742710000 0.3468450000 1 1 1
O 0.9626560000 0.2555210000 0.3644540000 1 1 1
O 0.9626560000 0.7555210000 0.3644540000 1 1 1
O 0.2126560000 0.2555210000 0.3644540000 1 1 1
O 0.2126560000 0.7555210000 0.3644540000 1 1 1
O 0.4626560000 0.2555210000 0.3644540000 1 1 1
O 0.4626560000 0.7555210000 0.3644540000 1 1 1
O 0.7126560000 0.2555210000 0.3644540000 1 1 1
O 0.7126560000 0.7555210000 0.3644540000 1 1 1
O 0.0876560000 0.0055210000 0.3644540000 1 1 1
O 0.0876560000 0.5055210000 0.3644540000 1 1 1
O 0.3376560000 0.0055210000 0.3644540000 1 1 1
O 0.3376560000 0.5055210000 0.3644540000 1 1 1
O 0.5876560000 0.0055210000 0.3644540000 1 1 1
O 0.5876560000 0.5055210000 0.3644540000 1 1 1
O 0.8376560000 0.0055210000 0.3644540000 1 1 1
O 0.8376560000 0.5055210000 0.3644540000 1 1 1
Ti 0.0876560000 0.2378130000 0.3689890000 1 1 1
Ti 0.0876560000 0.7378130000 0.3689890000 1 1 1
Ti 0.3376560000 0.2378130000 0.3689890000 1 1 1
Ti 0.3376560000 0.7378130000 0.3689890000 1 1 1
Ti 0.5876560000 0.2378130000 0.3689890000 1 1 1
Ti 0.5876560000 0.7378130000 0.3689890000 1 1 1
Ti 0.8376560000 0.2378130000 0.3689890000 1 1 1
Ti 0.8376560000 0.7378130000 0.3689890000 1 1 1
Ti 0.9626560000 0.9878130000 0.3689890000 1 1 1
Ti 0.9626560000 0.4878130000 0.3689890000 1 1 1
Ti 0.2126560000 0.9878130000 0.3689890000 1 1 1
Ti 0.2126560000 0.4878130000 0.3689890000 1 1 1
Ti 0.4626560000 0.9878130000 0.3689890000 1 1 1
Ti 0.4626560000 0.4878130000 0.3689890000 1 1 1
Ti 0.7126560000 0.9878130000 0.3689890000 1 1 1
Ti 0.7126560000 0.4878130000 0.3689890000 1 1 1
O 0.0876560000 0.1513540000 0.3911340000 1 1 1
O 0.0876560000 0.6513540000 0.3911340000 1 1 1
O 0.3376560000 0.1513540000 0.3911340000 1 1 1
O 0.3376560000 0.6513540000 0.3911340000 1 1 1
O 0.5876560000 0.1513540000 0.3911340000 1 1 1
O 0.5876560000 0.6513540000 0.3911340000 1 1 1
O 0.8376560000 0.1513540000 0.3911340000 1 1 1
O 0.8376560000 0.6513540000 0.3911340000 1 1 1
O 0.9626560000 0.4013540000 0.3911340000 1 1 1
O 0.9626560000 0.9013540000 0.3911340000 1 1 1
O 0.2126560000 0.4013540000 0.3911340000 1 1 1
O 0.2126560000 0.9013540000 0.3911340000 1 1 1
O 0.4626560000 0.4013540000 0.3911340000 1 1 1
O 0.4626560000 0.9013540000 0.3911340000 1 1 1
O 0.7126560000 0.4013540000 0.3911340000 1 1 1
O 0.7126560000 0.9013540000 0.3911340000 1 1 1
K_POINTS automatic
3 2 1 0 0 0
CELL_PARAMETERS angstrom
15.0734840000 0.0000000000 0.0000000000
0.0000000000 20.5422270000 0.0000000000
0.0000000000 -3.0853613611 32.8479544105_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
