/usr/share/xcrysden/examples/FHI98MD_files/GaAsSurface_inp.ini is in xcrysden-data 1.5.60-1.
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 | 4 6 30 1108 8864 : nsx,nax,nx,ngwx+1,ngwx*8+8
276 326 20 14 70 1 : ngwix,nx_init,nrx(1),nrx(2),nrx(3),nschltz
50 50 4 : nx_basis,max_basis_n,nlmax_init
20580 11 4 570 1 : nnrx,nkpt,nlmax,mmaxx,n_fft_store
1 1 1 : minpes, ngrpx, nrpes
8 0 : ibrav, pgind
50.0000 T 0.10000 F : nel,tmetal,ekt,tdegen
8.00000 3.00000 : ecut,ecuti
T T 3 : tmold,tband,nrho
5 2 1234 : npos, nthm, nseed
873.00 1400.00 0.1000E+09 1 : T_ion, T_init, Q, nfi_rescale
4 T T : nsp,tpsmesh,coordwave
11 : nkpt
0.0000000 0.0000000 0.0000000 1.0000000 :xk(1-3),wkpt
0.2500000 0.0000000 0.0000000 0.0000000 :xk(1-3),wkpt
0.5000000 0.0000000 0.0000000 0.0000000 :xk(1-3),wkpt
0.5000000 0.2357494 0.0000000 0.0000000 :xk(1-3),wkpt
0.5000000 0.4713574 0.0000000 0.0000000 :xk(1-3),wkpt
0.5000000 0.7071068 0.0000000 0.0000000 :xk(1-3),wkpt
0.2500000 0.7071068 0.0000000 0.0000000 :xk(1-3),wkpt
0.0000000 0.7071068 0.0000000 0.0000000 :xk(1-3),wkpt
0.0000000 0.4713574 0.0000000 0.0000000 :xk(1-3),wkpt
0.0000000 0.2357494 0.0000000 0.0000000 :xk(1-3),wkpt
0.0000000 0.0000000 0.0000000 0.0000000 :xk(1-3),wkpt
10.44000000 0.00000000 0.00000000 : lattice vector a1
0.00000000 7.38219500 0.00000000 : lattice vector a2
0.00000000 0.00000000 36.91097400 : lattice vector a3
1.00000000 0.00000000 0.00000000 : rec. lattice vector b1
0.00000000 1.41421352 0.00000000 : rec. lattice vector b2
0.00000000 0.00000000 0.28284271 : rec. lattice vector b3
10.4400000 2844.73304047 : alat,omega
'Gallium ' 6 3.00000 2.00000 : 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
0.572885000 0.000000000 -0.588619000 F F F T
4.995706000 3.691097000 -3.511212000 F F F T
-0.097906000 0.000000000 -7.335403000 F F F T
5.220000000 3.691097000 -11.073292000 F F F F
0.000000000 0.000000000 -14.764390000 F F F F
5.220000000 3.691097000 -18.455487000 F F F F
0 0 0 : ineq_pos
'Arsenic ' 6 5.00000 2.00000 : 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
2.789929000 3.691097000 0.635734000 F F F T
7.650782000 7.382195000 -3.599026000 F F F T
2.546812000 3.691097000 -7.339354000 F F F T
7.830000000 7.382195000 -11.073292000 F F F F
2.610000000 3.691097000 -14.764390000 F F F F
7.830000000 7.382195000 -18.455487000 F F F F
0 0 0 : ineq_pos
'hy_1.25 ' 1 1.25000 1.00000 : name,number,valence charge, ion_fac
0.70000 1.00000 1 1 : ion_damp,rgauss,l_max,l_loc
T F F : t_init_basis s,p,d
3.463177000 3.691097000 -20.800517000 F F F F
0 0 0 : ineq_pos
'hy_0.75 ' 1 0.75000 1.00000 : name,number,valence charge, ion_fac
0.70000 1.00000 1 1 : ion_damp,rgauss,l_max,l_loc
T F F : t_init_basis s,p,d
9.607680000 7.382195000 -20.835167000 F F F F
0 0 0 : ineq_pos
2 : nrot = number of symmetries
1---------
1 0 0
0 1 0
0 0 1
2---------
1 0 0
0 -1 0
0 0 1
0
0
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