UT theoretical chemistry code forum

I don't recall making any changes to it. Feel free to make any changes / enhancements you want to.

Excellent news. File free to contribute any useful scripts to the site. It as long been a problem how to visualize the CHGCAR files. How does this XCRYSDEN perform?

Thanks!

This seems to me to have more to do with ifort than the code itself. All other version (i.e. for Mac and Win) run as expected. I tried to compile it on linux with lf95 and pgf90 and they both run fine. So I have added a link on the web site for a executable compiled with pgf90. The source file direc...

Can you give a little bit more information, e.g. type and version of the linux distribution and type and version of the compiler you're using. Also maybe send the first lines of your CHGCAR or cube file, at least enough to include of few lines of the charge grid. And anything else you can think of t...

It is possible that the potential surface so flat around your minima that the force doesn't rise considerably when the atoms are displaced. Try to set EDIFFG to something really small in the INCAR, e.g. EDIFFG = -1.0E-15 (or even smaller).

Andri

Hi, Could you email me or post here your out.dat file and maybe the INCAR as well. There are several different energy values floating around in VASP. The one printed in the third column of the out.dat is NOT the true energy. It is because some artificial temperature (http://cms.mpi.univie.ac.at/vasp...

The source for the Bader code has been modified so differently formatted cube files can now be read. Previously the code assumed the cube file to have exactly the same format as a cube file from Gaussian. This caused problems for other users, like people using Dacapo. All executable on the wbe site ...

It can also be that the NSW can be higher than the number of degrees of freedom. When all lines in the DISPLACECAR have been exhausted then the system doesn't move and the forces stay the same after that. So when the matrix is set up with finite difference of the force, zero values are obtained.

I have seen this before, it is because a serial code has been run. VASP is trying to start up a serial run in the main directory (the one with 00, 01, ...) and there is no POSCAR there.

The Lanczos source file (lanczos.F) has been updated in vtstcode. The following changes were made: 1) It now used the LAPACK routine dstev.f to diagonalize the Lanczos matrix instread of routines from Numerical recipies because of copyright issues. 2) On startup the code searches for a MODECAR file ...

New scripts under vtstscripts are: 1) nebef.pl : Gets the energy and force for each images in a neb chain 2) nebsetup.pl : Sets up a linear neb chain from two POSCARs 3) make_mode.pl : (Under construction). Makes a MODECAR for the lanczos method used by VASP. Scripts made obsolete by this: 1) intPOS...

All executables on the Bader web site have now been updated with the current (v09c) version of the code.