root/samples/gulp-TiO-xtalopt.scheme

Revision f7e7b950324126e33532e7e3119a797c492fbade, 0.6 kB (checked in by David C. Lonie <loniedavid@…>, 15 months ago)

Updated sample scheme files to work with new queueinterface mechanism.

  • Property mode set to 100644
Line 
1[xtalopt]
2edit\version=2
3edit\description=
4edit\rempath=
5edit\localpath=
6edit\remote\host=
7edit\remote\port=22
8edit\remote\username=
9edit\remote\rempath=
10edit\optimizer=gulp
11edit\queueInterface=local
12optimizer\GULP\xtal.gin_list=opti conj conp\nswitch_minimiser bfgs gnorm 0.5\ncell\n  %a% %b% %c% %alphaDeg% %betaDeg% %gammaDeg%\nfrac\n%coordsFrac%\nspecies\nTi 2.196\nO -1.098\nbuck\nTi Ti 31120.1 0.1540 5.25  15\nO  O  11782.7 0.2340 30.22 15\nTi O  16957.5 0.1940 12.59 15\nlennard 12 6\nTi Ti 1 0 15\nO  O  1 0 15\nTi O  1 0 15\n
13optimizer\GULP\user1=
14optimizer\GULP\user2=
15optimizer\GULP\user3=
16optimizer\GULP\user4=
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