UT theoretical chemistry code forum

Andry, I do not think that the problem is in the number of k-points, as normal VASP relaxation proceeds without problems. Yes, I am using only 4 CPU, but on rather powerful vector parallel machine (NEC SX8R). Graeme, I set ISYM=0 and restarted the task. The result is the same: the task stops after t...

Thanks, Graeme. The trick was to use "Selective dynamics" and "T T T" flags. When I removed them the same division by zero occurs. Now the task runs, but ... In spite of the fact that I set EDIFFG = -1E-9 EDIFF=1e-10 calculation stops after the first ionic relaxation step ("...

I recompiled the code with nozdiv option as Andri suggested. The error messages changed as follows: Before recompilation: * 252 Floating-point zero divide PROG=initio ELN=237(40045d9b8) * 252 Floating-point zero divide PROG=initio ELN=237(40045d9b8) * 252 Floating-point zero divide PROG=initio ELN=2...

1. Do you have velocities in your POSCAR file? If so, try removing them. Yes I have velocities in POSCAR. I've removed them and got the same error. 2. Which version of the vasp source are you using? vasp.4.6.31 VTST: version 2.03c (08/15/07) Is vasp 4.6.34 publically available? 3. Why don't you sen...

Unfortunately, setting IBRION=3 did not help. I've got slightly modified error message: * 252 Floating-point zero divide PROG=poscar.outpos_trail ELN=795(4000a498c) It means that division by zero occurred now in the subroutine outpos_trail (module poscar). This is again due to setting of POTIM=0.0. ...

Thanks! I missed this point.
Do you know how to interpret the output files?

I've compiled vasp with VTST tools and tried to use this code for the dynamic matrix calculations. As recommended I've set ICHAIN=1, POTIM=0.0, but got an error: * 252 Floating-point zero divide PROG=step ELN=228. After looking at the source code of step.F I supposed that it could be due to the sett...

I have got the same error: OUTCAR ends suddenly after the line: "positions in direct lattice" I suspect that the reason is nebmake.pl script which adds an empty line between the number of atoms per atomic species and "Direct" lines. The input tag "Selective dynamics" wa...