UT theoretical chemistry code forum

Dear developers,

I came across a potential issue (not quite the status of a bug) in the NEB routines (v2.04b). Specifically, the default setting appears to set the climbing image on -- line 560 in neb.f sets lclimb=.TRUE. before reading the INCAR. This is somewhat inconsistent with the online ...

I checked the bands and planewaves and you suggested and therein lies my problem. If I repeat my run by copying the *same* POSCAR file to directories 00, 01 and 02 and run the NEB, things work like a normal VASP run. My problem was that that the structure in 01 was intermediate between 00 and 02 ...

Thanks! I have been able to get this to run... I was running out of memory apparently. All I have done for now is to use the brute force approach and quadruple the number of processors; I need to run more tests to check exact memory utilization. Incidentally, I can recommend two things when ...

Dear all,

I compiled VASP with the VTST code on an IBM P6x and I seem to be running into problems. Brief description of what I did first:
- When compiling, I had to add the dstev.f to VASP's lapack_double.f file---I was subsequently able to link the Lapack library directly to avoid this hack ...