UT theoretical chemistry code forum

Hi All,

I successfully compile Vasp 5.3 and the vtstcode (3.0b). The code works very well for NEB calculations but I have some issue when I use the Dimer method. After few hours of calculation, typing the command "grep Dimer OUTCAR" only gives me:

CHAIN: Running the Dimer method
Dimer: -----------------
Dimer: Input Parameters
Dimer: Seed 0
Dimer: RotMax 4
Dimer: dR 0.005000
Dimer: FNMax 1.000000
Dimer: FNMin 0.010000
Dimer: -----------------

which is written at the beginning of the OUTCAR file. A DIMCAR file is created, containing only the 1st head line (Step, Force, Torque etc...). At the end of the calculation, neither CENTCAR nor NEWMODECAR have been created and the crystal structure at each CG step (IOPT=2) remains the same as the initial one.

I tried to compile vasp 5.3 and vtstcode many times by changing the position of the "dimer.o" object in the SOURCE list of the Makefile but it does not change anything, the Dimer method still does not work properly.

Please, let me know if you have some advices to suggest.
Many thanks,

Michel.

PS: A "grep VTST OUTCAR" gives me ---> VTST: version 3.0b, (11/11/12)

Something is wrong. If you tar.gz the run (except any WAV* CHG*) and post it, we should be able to debug the problem.

Hi,

Here it is.

Thank you for helping

Best,
Michel.

Hi,

I am also facing the same issue. VASP was compiled with VTST version 3.0b, and when I grep "VTST" OUTCAR, I get the compilation version and date. A DIMCAR is created, however no output seems to be printing to the file.

Were you able to resolve this issue?

Regards,

Never mind, I saw an update in the VTST3 codes section. I will try implement that

viewtopic.php?f=2&t=1285

Dear Dr. Graeme,

I was able to compile VASP with UT codes. However on running a dimer calculation, it performs well until the end of the 1st electronic optimization step. I can see that the electronic structure has converged, however it doesn't start updating the ions and move to the next ionic step. I ran the dimer sample calculations from the UT website and am faced with the same issue.

[code]
7664 0.263E-03 0.773E-04
DAV: 35 -0.134724232306E+03 -0.63757E-05 -0.18507E-07 6160 0.170E-03 0.479E-04
DAV: 36 -0.134724240799E+03 -0.84930E-05 -0.18001E-07 6136 0.146E-03 0.399E-04
DAV: 37 -0.134724243781E+03 -0.29819E-05 -0.50481E-08 5592 0.867E-04 0.307E-04
DAV: 38 -0.134724246915E+03 -0.31338E-05 -0.11030E-07 5928 0.114E-03 0.289E-04
DAV: 39 -0.134724247591E+03 -0.67582E-06 -0.29710E-08 5328 0.572E-04 0.230E-04
DAV: 40 -0.134724247905E+03 -0.31397E-06 -0.16354E-08 4984 0.498E-04 0.896E-05
DAV: 41 -0.134724248144E+03 -0.23949E-06 -0.10249E-08 5104 0.309E-04 0.824E-05
DAV: 42 -0.134724248292E+03 -0.14745E-06 -0.72924E-09 5072 0.214E-04 0.754E-05
DAV: 43 -0.134724248315E+03 -0.23004E-07 -0.22897E-09 4480 0.161E-04
[/code]

That is the end of the OSZICAR file before the completion of the 1st ionic step and the calculation stops prematurely. I checked the forces and the net forces are < 0.01ev/A

Have you encountered such an issue before?

Regards,