UT theoretical chemistry code forum

barryhyc - apologies, I just saw your post.

FYI - I had this same problem trying to compile on a new machine with an intel compiler. I tried Graeme's suggestion - removing the space before the #endif on line 1178 - and it compiled fine.

Thanks Graeme.

I got some help from my computing center. They tell me the VASP code is "Intel fpp clean", but the vtst code is not. For a work around, they suggested using GNU cpp to do the preprocessing for several of the vtst files. The addition of the following rules to the makefile fixed my compiling problems ...

I am trying to add the VTSTtools to VASP 5.2.12.
I run into a problem doing the compilation. I get the error:

instanton.F(1181): #error: #if at line 448 has no matching #endif.
make: *** [instanton.o] Error 1

FYI - We are running CentOS 5.5. The fortran compiler is ifort version 11.1
(build ...

Thank you for the recommendations! Dave

I am having difficulties converging a NEB run to couple two methylene groups on a surface. I have run several times, trying first the FIRE optimizer to preconverge the run, then switching to the LBFGS. When I examine the run I find the H atoms on the methylene groups switch back and forth between ...

That worked. Thank you for the help. And my apologies - I should have fixed that myself. Dave

Thanks for the help. I will give it a try. Dave

I am trying to use the nebmovie.pl script for the first time. I have all the extracted scripts in the working directory. Just in case it matters, I am trying nebmovie on a standard VASP NEB run, not a run using the VTST Tools (we are having problems reproducing our original VASP compilation, but ...

Thanks for the help! The problem was with Vasp.pm. I recently downloaded the latest scripts, but was using an old version of Vasp.pm.
Dave

I am trying to set up a run for a species on a surface. The first three atoms are the primary ones that move between the starting and ending POSCARS.

First lines from POSCAR1:

C_H_Cr_O_methylene_a
1.00000000000000000
10.0860638126608553 0.0077302259001918 0.0001839593680915
-0.0170786398695737 ...

I have tried to use nebmake.pl to generate a set of image files for a NEB calculation. The proper number of directories are created, but no POSCAR files are written into them. What I get is one file generated that has the same name as line 1 in the POSCAR1 file used for the nebmake. This one file ...