UT theoretical chemistry code forum

Hi all, recently i performed NEB and the result was the energy was different at the end of calculation. i copy last 2 steps : ========================== DAV: 26 -0.424675102022E+03 0.25165E-03 -0.42306E-04 492 0.138E-01 0.623E-02 DAV: 27 -0.424675046867E+03 0.55155E-04 -0.78678E-05 356 0.542E-02 1 F...

refer to file that sent by thshy Posted: Thu Oct 19, 2006 7:17 am about "A question about NEB", i saw that his vaspts file is having the same size in bytes with the one that we compile. i've checked what andri suggested, this is the result from the new compiled vasp : vasp: /System/Library...

PGI is parallel code in Fortran,right?
Does it mean that we have to make changes in makefile & compile of the parallel version of vasp instead of serial version?

thanks.

Hi all,
our group has compiled new Henkelman code to our vasp 4.6.26.
the result, new vasp has lower size in byte. from the original version around 20 Mbyte then it became only around 3 MByte.

is it normal?

thanks.

Hmm..
Well..then my version has not modified yet..
Yes I can access the code directory..shall i just download from the web and copy them to the code directory?

An additional question :
What value would you suggest for ionic step (NSW) for NEB calculation?

Thanks,
Boy

hi everyone,
i would like to know how to check if my version of VASP has included the code from Henkelman group, and from which directory i can check it.

thanks,
Boy