Search found 8 matches

by alick1102
Sat Oct 11, 2008 3:00 pm
Forum: VTSTTools
Topic: about CONTCAR
Replies: 2
Views: 41741

Re: about CONTCAR

anybody knows this bug?
please help me ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
by alick1102
Thu Jul 03, 2008 5:12 pm
Forum: VTSTTools
Topic: about optimizer
Replies: 1
Views: 32431

about optimizer

hi~~~~~~~~~
i only want to ask whether the vtst optimizers can be used to optimize "stationary points" not only TS?
by alick1102
Thu May 01, 2008 10:03 am
Forum: VTSTTools
Topic: about CONTCAR
Replies: 2
Views: 41741

about CONTCAR

the LBFGS optimizer and CI-NEB method is turned on. when vasp updated its CONTCAR, strange strings appeared in the CONTCAR. as following:

Fe C O H
1.0
5.7152000000000002 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.7152000000000002 0.0000000000000000
0.0000000000000000 0 ...
by alick1102
Thu Apr 17, 2008 3:12 pm
Forum: VTSTTools
Topic: electronic iteration step ---convergence problem due to reco
Replies: 2
Views: 42099

Re: electronic iteration step ---convergence problem due to reco

thanks a lot.
good news to tell you that this problem has been done!
the exact reason is just the version of ifort compiler, the version 10.0.11 does not support the vasp lib well. i tried an old version, then it works well with vasp.
by alick1102
Wed Apr 16, 2008 11:18 am
Forum: VTSTTools
Topic: electronic iteration step ---convergence problem due to reco
Replies: 2
Views: 42099

electronic iteration step ---convergence problem due to reco

hello,
last night, i have recompiled vasp.4.6.31 by adding the VTST codes, the making process is smoothly done, and no problems were found. then, the i found the CI-NEB and newoptimizers had been added the current version of VASP. so happy !
however, when i did a test to the newoptimizer based a ...
by alick1102
Tue Apr 15, 2008 12:13 pm
Forum: VTSTTools
Topic: Abnormal NEB energy and Convergence problem
Replies: 9
Views: 106739

Re: Abnormal NEB energy and Convergence problem

many thanks.
one question maybe, after read your recently paper of JCP.
in your paper, you suggest that GL-BFGS optimizer is very efficient, however, your latest code of VTST seems not yet provide this tag? if yes, when we can use it with a very latestttt version ?
by alick1102
Sun Apr 13, 2008 3:33 am
Forum: VTSTTools
Topic: Abnormal NEB energy and Convergence problem
Replies: 9
Views: 106739

Re: Abnormal NEB energy and Convergence problem

thank you !
there is another question:
i have recompiled the VASP code with VTST tools following your advises on the web. and i have browsed carefully the topics related to this in your forum. but i remain really not confident that whether i have successfully recompiled VASP with addtion the vtst ...
by alick1102
Sat Apr 12, 2008 7:27 am
Forum: VTSTTools
Topic: Abnormal NEB energy and Convergence problem
Replies: 9
Views: 106739

Re: Abnormal NEB energy and Convergence problem

Start by checking the initial geometries. You can make a movie of the unrelaxed calculation with nebmovie.pl.

Try a single point energy calculation for one of the images - for example in the 01 directory. Does this calculation make sense?

Why do you have IMAGES=1 when you have directories 01 and ...