anybody knows this bug?
please help me ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Search found 8 matches
- Sat Oct 11, 2008 3:00 pm
- Forum: VTSTTools
- Topic: about CONTCAR
- Replies: 2
- Views: 41741
- 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?
i only want to ask whether the vtst optimizers can be used to optimize "stationary points" not only TS?
- 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 ...
Fe C O H
1.0
5.7152000000000002 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.7152000000000002 0.0000000000000000
0.0000000000000000 0 ...
- 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.
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.
- 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 ...
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 ...
- 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 ?
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 ?
- 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 ...
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 ...
- 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 ...
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 ...