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...

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 version ...

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 im...

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 wil...

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 22.31...

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 th...