Dear ATATers,
I used the mcsqs in ATAT to generate a 12-atom structure (hcp based),
and then used the fitsvsl to calculated the stiffness and bond length scheme, however,
it tells me "Segmentation fault (core dumped)". To my
surprise, the same command
"fitsvsl -er=11.5" on the ordered Pure A, Pure B and other ordered structures shows no
this sign. Can you tell me the way to solve it ?
In addition, the tool fitfc also apears this sign when used on the SQS structure.
The following is the files I used,
str.out
5.065000 0.000000 0.000000
-2.532500 4.386419 0.000000
0.000000 0.000000 3.031000
0.000000 -1.000000 -1.000000
1.000000 1.000000 -1.000000
1.000000 -0.000000 2.000000
1.666667 0.333333 0.500000 Al
0.666667 0.333333 -0.500000 Al
1.333333 -0.333333 0.500000 Al
1.333333 0.666667 0.500000 Al
0.333333 -0.333333 -0.500000 Ti
1.333333 0.666667 -0.500000 Ti
0.666667 -0.666667 0.500000 Ti
0.666667 -0.666667 -0.500000 Ti
1.000000 0.000000 -1.000000 Ti
2.000000 0.000000 0.000000 Ti
1.000000 0.000000 0.000000 Ti
1.000000 -0.000000 1.000000 Ti
and str_relax.out
5.90309 0.0668314 -0.0992238
-0.540792 5.83708 -0.0354146
-1.09899 -1.12125 7.89771
1 0 0
0 1 0
0 0 1
0.4355821181081723 0.7796120228662389 0.9059490046051124 Al
0.2455316067352058 0.5595253369185116 0.1092049476417003 Al
0.5044684082647919 0.1904746630814884 0.1407950593583038 Al
0.3144178528918218 0.9703879771337611 0.3440509653948851 Al
0.6865674777242887 0.0335231869412453 0.6214151977875915 Ti
0.9605522220689693 0.2827713110285259 0.3647483663997875 Ti
0.7894478369310249 0.4672287189714837 0.8852516636002150 Ti
0.0634325002757166 0.7164768320587598 0.6285848022124085 Ti
0.7663889625669640 0.7461270679560741 0.2539517142538088 Ti
0.9836110374330360 0.0038729320439259 0.9960482557461887 Ti
0.5043836410152593 0.4985808554586413 0.5004878096500036 Ti
0.2456162989847357 0.2514190845413538 0.7495121603499939 Ti