VASP crashses on DFT-D2 geometry optimization
Posted: Fri Apr 08, 2011 10:27 am
Hi,
Using vasp 5.2.11a I can successfully do single-point (NSW=0) DFT-D2 calculations, however geometry optimizations always crash at the end of the second step (meaning, after the SCF has converged but before the energy F=... E=... is printed out).
This only happens then DFT-D2 is enabled, standard PBE works fine. This happens for any system I try, including simply two H atoms in a cell and it occurs on a range of computers using the Intel and PGI compilers.
Strangely, if I compile it on my desktop (linking against a version of MPICH I installed) with the Intel compilers then geometry optimizations work well with DFT-D2.
The crash also happens when the serial version of the code is run.
My desktop has ifort V11, vs. ifort V12 on the cluster I'm using... are there known issues with this version of ifort and the DFT-D2 code in VASP?
Thank you.
Using vasp 5.2.11a I can successfully do single-point (NSW=0) DFT-D2 calculations, however geometry optimizations always crash at the end of the second step (meaning, after the SCF has converged but before the energy F=... E=... is printed out).
This only happens then DFT-D2 is enabled, standard PBE works fine. This happens for any system I try, including simply two H atoms in a cell and it occurs on a range of computers using the Intel and PGI compilers.
Strangely, if I compile it on my desktop (linking against a version of MPICH I installed) with the Intel compilers then geometry optimizations work well with DFT-D2.
The crash also happens when the serial version of the code is run.
My desktop has ifort V11, vs. ifort V12 on the cluster I'm using... are there known issues with this version of ifort and the DFT-D2 code in VASP?
Thank you.