gb/bccfe.in at master · dimonaks/gb · GitHub

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#bcc Fe

rprim
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0


natom 2

xred
0.0  0.0  0.0
0.5  0.5  0.5


typat 1 1 znucl 27

periodcell -19 19 -19 19 -19 19     #copy cell 0 times in -x direction, 14 times in x direction and so on.

#uvw3 and uvw2 should lie in hkl1 plane


#Orientation 1:
name bccfe_1_xz           sixvalues -10 10 0 4 -10 10    hkl1    1  1  0   uvw1   1   1  0    uvw2   -3  3  -2   uvw3   -1  1 3  mul 4 2 3
#name bccfe_1_yz           sixvalues 0 4 -10 10 -10 10    hkl1    1  1  0   uvw1   1   1  0    uvw2   -3  3  -2   uvw3   -1  1 3  mul 4 2 3

#direction 2:
#hkl1    1  1  2   uvw1   1   1  2    uvw2   -1  1  0   uvw3   -1  -1 1  mul 4 6 6


#Orientation 4
#name bccfe_4_xz           sixvalues -10 10 0 4 -10 10     hkl1    1  1  0   uvw1   1   1  0    uvw2   3  -3  2   uvw3   1  -1 -3  mul 6 2 3
#name bccfe_4_yz           sixvalues 0 4 -10 10 -10 10     hkl1    1  1  0   uvw1   1   1  0    uvw2   3  -3  2   uvw3   1  -1 -3  mul 6 2 3


#Orientation 5

#name bccfe_5_xz        sixvalues -10 10 0 4 -10 10     hkl1    -1  -1  0   uvw1   -1   -1  0    uvw2   -3  3  -2   uvw3   1  -1 -3  mul 6 2 3
#name bccfe_5_yz        sixvalues 0 4 -10 10 -10 10     hkl1    -1  -1  0   uvw1   -1   -1  0    uvw2   -3  3  -2   uvw3   1  -1 -3  mul 6 2 3


calctype planes
#name bccfe_new2     a_c_conv 0.7 1 0.1 0.9    #here used as cut values; xred
#name bccfe_xcart    a_c_conv 0 4 -20 20
#name bccfe_wide    sixvalues -10 10 -2 2 -10 10
#name bccfe_widey           sixvalues -10 10 -10 10 -2 2


# lattice constants from  [Pavlu2012]
#AB InItIo Study of C14 LAveS phASeS In fe-BASed SySteMS
#J. Min. Metall. Sect. B-Metall. 48 (3) B (2012) 395 - 401
        acell  2.84  2.84  2.84 #FM


test 1