Cannot generate structures

[yufeib]

Input is: Ti46 Nb2 Al16 bulk 11.501700 0.000000 0.000000 -5.750850 9.960765 0.000000 0.000000 0.000000 9.310600 2 48 2.875483 3.289941 1.163825 0/1 1.463994 0.845171 1.163825 0/1 4.286971 0.845171 1.163825 0/1 -0.000058 1.690441 3.491475 0/1 1.411431 4.135211 3.491475 0/1 -1.411546 4.135211 3.491475 0/1 8.626332 3.289941 1.163825 0/1 7.214844 0.845171 1.163825 0/1 10.037821 0.845171 1.163825 0/1 5.750793 1.690441 3.491475 0/1 7.162282 4.135211 3.491475 0/1 4.339304 4.135211 3.491475 0/1 0.000057 8.270324 1.163825 0/1 -1.411431 5.825553 1.163825 0/1 1.411546 5.825553 1.163825 0/1 -2.875483 6.670824 3.491475 0/1 -1.463994 9.115594 3.491475 0/1 -4.286971 9.115594 3.491475 0/1 5.750907 8.270324 1.163825 0/1 4.339419 5.825553 1.163825 0/1 7.162396 5.825553 1.163825 0/1 2.875368 6.670824 3.491475 0/1 4.286857 9.115594 3.491475 0/1 1.463879 9.115594 3.491475 0/1 2.875483 3.289941 5.819125 0/1 1.463994 0.845171 5.819125 0/1 4.286971 0.845171 5.819125 0/1 -0.000058 1.690441 8.146775 0/1 1.411431 4.135211 8.146775 0/1 -1.411546 4.135211 8.146775 0/1 8.626332 3.289941 5.819125 0/1 7.214844 0.845171 5.819125 0/1 10.037821 0.845171 5.819125 0/1 5.750793 1.690441 8.146775 0/1 7.162282 4.135211 8.146775 0/1 4.339304 4.135211 8.146775 0/1 0.000057 8.270324 5.819125 0/1 -1.411431 5.825553 5.819125 0/1 1.411546 5.825553 5.819125 0/1 -2.875483 6.670824 8.146775 0/1 -1.463994 9.115594 8.146775 0/1 -4.286971 9.115594 8.146775 0/1 5.750907 8.270324 5.819125 0/1 4.339419 5.825553 5.819125 0/1 7.162396 5.825553 5.819125 0/1 2.875368 6.670824 8.146775 0/1 4.286857 9.115594 8.146775 0/1 1.463879 9.115594 8.146775 0/1 1 1 0.01 full 460 460 480 20 20 480

Output is:

Ti46 Nb2 A bulk 11.501700 0.0000000 0.0000000 # a1 parent lattice vector -5.7508500 9.9607650 0.0000000 # a2 parent lattice vector 0.0000000 0.0000000 9.3106000 # a3 parent lattice vector 48 # Number of points in the multilattice 2.8754830 3.2899410 1.1638250 # d01 d-vector, labels: 0/1 1.4639940 0.84517100 1.1638250 # d02 d-vector, labels: 0/1 4.2869710 0.84517100 1.1638250 # d03 d-vector, labels: 0/1 -0.58000000E-04 1.6904410 3.4914750 # d04 d-vector, labels: 0/1 1.4114310 4.1352110 3.4914750 # d05 d-vector, labels: 0/1 -1.4115460 4.1352110 3.4914750 # d06 d-vector, labels: 0/1 8.6263320 3.2899410 1.1638250 # d07 d-vector, labels: 0/1 7.2148440 0.84517100 1.1638250 # d08 d-vector, labels: 0/1 10.037821 0.84517100 1.1638250 # d09 d-vector, labels: 0/1 5.7507930 1.6904410 3.4914750 # d10 d-vector, labels: 0/1 7.1622820 4.1352110 3.4914750 # d11 d-vector, labels: 0/1 4.3393040 4.1352110 3.4914750 # d12 d-vector, labels: 0/1 0.57000000E-04 8.2703240 1.1638250 # d13 d-vector, labels: 0/1 -1.4114310 5.8255530 1.1638250 # d14 d-vector, labels: 0/1 1.4115460 5.8255530 1.1638250 # d15 d-vector, labels: 0/1 -2.8754830 6.6708240 3.4914750 # d16 d-vector, labels: 0/1 -1.4639940 9.1155940 3.4914750 # d17 d-vector, labels: 0/1 -4.2869710 9.1155940 3.4914750 # d18 d-vector, labels: 0/1 5.7509070 8.2703240 1.1638250 # d19 d-vector, labels: 0/1 4.3394190 5.8255530 1.1638250 # d20 d-vector, labels: 0/1 7.1623960 5.8255530 1.1638250 # d21 d-vector, labels: 0/1 2.8753680 6.6708240 3.4914750 # d22 d-vector, labels: 0/1 4.2868570 9.1155940 3.4914750 # d23 d-vector, labels: 0/1 1.4638790 9.1155940 3.4914750 # d24 d-vector, labels: 0/1 2.8754830 3.2899410 5.8191250 # d25 d-vector, labels: 0/1 1.4639940 0.84517100 5.8191250 # d26 d-vector, labels: 0/1 4.2869710 0.84517100 5.8191250 # d27 d-vector, labels: 0/1 -0.58000000E-04 1.6904410 8.1467750 # d28 d-vector, labels: 0/1 1.4114310 4.1352110 8.1467750 # d29 d-vector, labels: 0/1 -1.4115460 4.1352110 8.1467750 # d30 d-vector, labels: 0/1 8.6263320 3.2899410 5.8191250 # d31 d-vector, labels: 0/1 7.2148440 0.84517100 5.8191250 # d32 d-vector, labels: 0/1 10.037821 0.84517100 5.8191250 # d33 d-vector, labels: 0/1 5.7507930 1.6904410 8.1467750 # d34 d-vector, labels: 0/1 7.1622820 4.1352110 8.1467750 # d35 d-vector, labels: 0/1 4.3393040 4.1352110 8.1467750 # d36 d-vector, labels: 0/1 0.57000000E-04 8.2703240 5.8191250 # d37 d-vector, labels: 0/1 -1.4114310 5.8255530 5.8191250 # d38 d-vector, labels: 0/1 1.4115460 5.8255530 5.8191250 # d39 d-vector, labels: 0/1 -2.8754830 6.6708240 8.1467750 # d40 d-vector, labels: 0/1 -1.4639940 9.1155940 8.1467750 # d41 d-vector, labels: 0/1 -4.2869710 9.1155940 8.1467750 # d42 d-vector, labels: 0/1 5.7509070 8.2703240 5.8191250 # d43 d-vector, labels: 0/1 4.3394190 5.8255530 5.8191250 # d44 d-vector, labels: 0/1 7.1623960 5.8255530 5.8191250 # d45 d-vector, labels: 0/1 2.8753680 6.6708240 8.1467750 # d46 d-vector, labels: 0/1 4.2868570 9.1155940 8.1467750 # d47 d-vector, labels: 0/1 1.4638790 9.1155940 8.1467750 # d48 d-vector, labels: 0/1 2-nary case 1 1 # Starting and ending cell sizes for search 0.10000000E-01 # Epsilon (finite precision parameter) Concentration check: T Including only structures of which the concentration of each atom is in the range: Type 1: 23/ 24 -- 23/ 24 Type 2: 1/ 24 -- 1/ 24 full list of labelings (including incomplete labelings) is used (Non)Equivalency list: 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 start #tot HNF Hdegn labdegn Totdegn #size idx pg SNF HNF Left transform labeling 1 1 1 0 0 1 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 110000000000000000000000000000000000000000000000 2 1 1 0 0 2 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100100000000000000000000000000000000000000000000 3 1 1 0 0 3 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100010000000000000000000000000000000000000000000 4 1 1 0 0 4 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100001000000000000000000000000000000000000000000 5 1 1 0 0 5 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000100000000000000000000000000000000000000000 6 1 1 0 0 6 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000010000000000000000000000000000000000000000 7 1 1 0 0 7 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000000000100000000000000000000000000000000000 8 1 1 0 0 8 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000000000001000000000000000000000000000000000 9 1 1 0 0 9 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000000000000100000000000000000000000000000000 10 1 1 0 0 10 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000000000000000000100000000000000000000000000 11 1 1 0 0 11 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000000000000000000010000000000000000000000000 12 1 1 0 0 12 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000000000000000000000100000000000000000000000 13 1 1 0 0 13 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000000000000000000000010000000000000000000000 14 1 1 0 0 14 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000000000000000000000000000100000000000000000 15 1 1 0 0 15 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000000000000000000000000000010000000000000000 16 1 1 0 0 16 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000000000000000000000000000000000100000000000 17 1 1 0 0 17 1 192 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 100000000000000000000000000000000000001000000000

Then the makeStr.py reported an error: Traceback (most recent call last): File "/public/home/baiyf/bin/makeStr.py", line 1086, in run(_parser_options()) File "/public/home/baiyf/bin/makeStr.py", line 1083, in run _make_structures(args) File "/public/home/baiyf/bin/makeStr.py", line 935, in _make_structures (system, structure_data) = _read_enum_out(args) File "/public/home/baiyf/bin/makeStr.py", line 720, in _read_enum_out this_struct["strN"] = int(data[0]) ValueError: invalid literal for int() with base 10: 'start'

[afonari]

Not a solution but a workaround using makestr.x: makestr.x struct_enum.out 0 16

[yufeib]

It worked! Thank you so much!

On 2/17/2020 20:15，Alexandr Fonarinotifications@github.com wrote：

Not a solution but a workaround using makestr.x: makestr.x struct_enum.out 0 16

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub, or unsubscribe.

[glwhart]

I know it's been almost three years...sorry. Finally taking a look at this. The format in the struct_enum.out file was wrapping lines (because of the large number of atoms in your primitive cell). I changed that to work (no wrapping) for up to 999 atoms. The makeStr.py works now for your case.