vasp.5.2.12 forces with hybrid functionals
Posted: Mon Nov 14, 2011 8:17 pm
Hi all,
I have a problem with forces when using hybrid functionals.
Vasp either crashes (forrtl: severe (174): SIGSEGV, segmentation fault occurred), or hangs up, or gives forces which are wrong (do not correspond to energy derivatives over a series of fixed-geometry calculations).
The problem does not show in LDA/GGA runs.
Vasp behaves correctly once the call to fock_force in force is commented out, but the forces are useless since they miss the HF contribution.
I use ifort.11 with 11.1/038 mkl. I have been playing with different possible ways of compiling Vasp (scalar/parallel, different lapack, blas, fft, level of optimization, compiler options, and various unlimit settings) with no success. The most recent bugfix did not solve the problem neither.
Has anyone noticed a similar behaviour?
Best regards,
Jacek
I have a problem with forces when using hybrid functionals.
Vasp either crashes (forrtl: severe (174): SIGSEGV, segmentation fault occurred), or hangs up, or gives forces which are wrong (do not correspond to energy derivatives over a series of fixed-geometry calculations).
The problem does not show in LDA/GGA runs.
Vasp behaves correctly once the call to fock_force in force is commented out, but the forces are useless since they miss the HF contribution.
I use ifort.11 with 11.1/038 mkl. I have been playing with different possible ways of compiling Vasp (scalar/parallel, different lapack, blas, fft, level of optimization, compiler options, and various unlimit settings) with no success. The most recent bugfix did not solve the problem neither.
Has anyone noticed a similar behaviour?
Best regards,
Jacek