/usr/share/xcrysden/examples/FHI98MD_files/GaAs_inp.ini 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 | 2 1 8 168 1344 : nsx,nax,nx,ngwx+1,ngwx*8+8
50 58 16 16 16 1 : ngwix,nx_init,nrx(1),nrx(2),nrx(3),nschltz
8 8 4 : nx_basis,max_basis_n,nlmax_init
4352 10 4 570 1 : nnrx,nkpt,nlmax,mmaxx,n_fft_store
1 1 1 : minpes, ngrpx, nrpes
2 0 : ibrav, pgind
8.0000 T 0.10000 F : nel,tmetal,ekt,tdegen
10.00000 4.00000 : ecut,ecuti
T F 1 : tmold,tband,nrho
5 2 1234 : npos, nthm, nseed
873.00 1400.00 0.1000E+09 1 : T_ion, T_init, Q, nfi_rescale
2 T T : nsp,tpsmesh,coordwave
10 : nkpt
0.1250000 0.1250000 0.1250000 0.0312500 :xk(1-3),wkpt
-0.1250000 0.3750000 -0.1250000 0.0937500 :xk(1-3),wkpt
-0.3750000 0.6250000 -0.3750000 0.0937500 :xk(1-3),wkpt
-0.6250000 0.8750000 -0.6250000 0.0937500 :xk(1-3),wkpt
0.3750000 0.3750000 0.3750000 0.0312500 :xk(1-3),wkpt
0.1250000 0.6250000 0.1250000 0.0937500 :xk(1-3),wkpt
-0.1250000 0.8750000 -0.1250000 0.0937500 :xk(1-3),wkpt
-0.3750000 1.1250000 -0.3750000 0.0937500 :xk(1-3),wkpt
-0.6250000 0.3750000 -0.1250000 0.1875000 :xk(1-3),wkpt
-0.6250000 0.8750000 -0.1250000 0.1875000 :xk(1-3),wkpt
-5.25000000 0.00000000 5.25000000 : lattice vector a1
0.00000000 5.25000000 5.25000000 : lattice vector a2
-5.25000000 5.25000000 0.00000000 : lattice vector a3
-1.00000000 -1.00000000 1.00000000 : rec. lattice vector b1
1.00000000 1.00000000 1.00000000 : rec. lattice vector b2
-1.00000000 1.00000000 -1.00000000 : rec. lattice vector b3
10.5000000 289.40625000 : alat,omega
'Gallium ' 1 3.00000 69.72000 : name,number,valence charge, ion_fac
0.70000 1.00000 3 3 : ion_damp,rgauss,l_max,l_loc
T T F : t_init_basis s,p,d
0.000000000 0.000000000 0.000000000 F F F T
0 0 0 : ineq_pos
'Arsenic ' 1 5.00000 74.92000 : name,number,valence charge, ion_fac
0.70000 1.00000 3 3 : ion_damp,rgauss,l_max,l_loc
T T F : t_init_basis s,p,d
2.625000000 2.625000000 2.625000000 F F F T
0 0 0 : ineq_pos
24 : nrot = number of symmetries
1---------
1 0 0
0 1 0
0 0 1
2---------
1 0 0
0 0 1
0 1 0
3---------
1 0 0
0 1 0
-1 -1 -1
4---------
1 0 0
0 0 1
-1 -1 -1
5---------
1 0 0
-1 -1 -1
0 1 0
6---------
1 0 0
-1 -1 -1
0 0 1
7---------
0 1 0
1 0 0
0 0 1
8---------
0 0 1
1 0 0
0 1 0
9---------
0 1 0
1 0 0
-1 -1 -1
10---------
0 0 1
1 0 0
-1 -1 -1
11---------
0 1 0
0 0 1
1 0 0
12---------
0 0 1
0 1 0
1 0 0
13---------
0 1 0
0 0 1
-1 -1 -1
14---------
0 0 1
0 1 0
-1 -1 -1
15---------
0 1 0
-1 -1 -1
1 0 0
16---------
0 0 1
-1 -1 -1
1 0 0
17---------
0 1 0
-1 -1 -1
0 0 1
18---------
0 0 1
-1 -1 -1
0 1 0
19---------
-1 -1 -1
1 0 0
0 1 0
20---------
-1 -1 -1
1 0 0
0 0 1
21---------
-1 -1 -1
0 1 0
1 0 0
22---------
-1 -1 -1
0 0 1
1 0 0
23---------
-1 -1 -1
0 1 0
0 0 1
24---------
-1 -1 -1
0 0 1
0 1 0
0
0
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