UT theoretical chemistry code forum

anybody knows this bug?
please help me ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

hi~~~~~~~~~
i only want to ask whether the vtst optimizers can be used to optimize "stationary points" not only TS?

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 0.00000000000000...

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.

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 con...

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 ?

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 co...

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 04...