/usr/share/xcrysden/examples/PWSCF_files/EthAl001-2x2.inp is in xcrysden-data 1.5.53-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 | Eth(GGA:TOP)/Al(001)-2x2
Eth/Al(001)
&input
ibrav = 6,
celldm(1) = 10.84758,
celldm(3) = 4.21,
nat = 32,
ntyp = 3,
ecut(1) = 27.0D0,
dual = 8.0D0,
beta(1) = 0.5D+00,
tr2 = 1.0D-13,
upscale = 30.0D0,
degauss = 0.03D0,
ngauss = 1,
lforce = .T.,
epsf = 1.0D-3,
iswitch = 1,
niter = 60,
nstep = 50,
iprint = 1,
isolve = 0,
pseudop(1) = 'Al3s3pPBEKB.RRKJ3',
pseudop(2) = 'C2s2pUSPBE.RRKJ3',
pseudop(3) = 'HUSPBE.RRKJ3',
tmp_dir = '/scratch/tone/eth-ag001/',
pseudo_dir = '/u/sists022/KOKALJ/pw/pseudo/',
filpun = 'S5-4x4.pun',
output_pot = 'S5-4x4.pot',
/&end
0.5000000000 0.6158883806 1.3180 2
0.6616002334 0.7158629261 1.3180 3
0.3383997666 0.7158629261 1.3180 3
0.5000000000 0.3841116194 1.3180 2
0.6616002334 0.2841370739 1.3180 3
0.3383997666 0.2841370739 1.3180 3
0.5000000000 0.5000000000 .7083029015 1
0.5000000000 0.0000000000 .7083029015 1
0.0000000000 0.5000000000 .7083029015 1
0.0000000000 0.0000000000 .7083029015 1
-0.2500000000 -0.2500000000 .353002976 1
-0.2500000000 0.2500000000 .353002976 1
0.2500000000 -0.2500000000 .353002976 1
0.2500000000 0.2500000000 .353002976 1
0.5000000000 0.5000000000 0.0000000000 1
0.5000000000 0.0000000000 0.0000000000 1
0.0000000000 0.5000000000 0.0000000000 1
0.0000000000 0.0000000000 0.0000000000 1
0.2500000000 0.2500000000 -.353002976 1
0.2500000000 -0.2500000000 -.353002976 1
-0.2500000000 0.2500000000 -.353002976 1
-0.2500000000 -0.2500000000 -.353002976 1
-0.5000000000 -0.5000000000 -.7083029015 1
-0.5000000000 0.0000000000 -.7083029015 1
0.0000000000 -0.5000000000 -.7083029015 1
0.0000000000 0.0000000000 -.7083029015 1
0.5000000000 0.6158883806 -1.3180 2
0.6616002334 0.7158629261 -1.3180 3
0.3383997666 0.7158629261 -1.3180 3
0.5000000000 0.3841116194 -1.3180 2
0.6616002334 0.2841370739 -1.3180 3
0.3383997666 0.2841370739 -1.3180 3
'Al' 1 1 1D0
'C ' 1 2 1D0
'H ' 1 3 1D0
0
4 4 1
1 1 1
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