The code first performs a self-consistent calculation without the exact exchange potential. Next iterations are MUCH slower than the first one. If the code is still running, just wait; if not, it might have crashed due to insufficient memory or other reasons
Paolo On Wed, Nov 18, 2015 at 7:18 AM, Vipul Shivaji Ghemud < [email protected]> wrote: > I am doing HSE calculation, and using following flags. But, the output > reads: > > the Fermi energy is 7.8327 ev > convergence has been achieved in 33 iterations > > But, it is not writing Total energy and other outputs. The input is as > follows: > > input_dft='HSE' > exx_fraction=0.25, > screening_parameter=0.2, > exxdiv_treatment='vcut_spherical', > x_gamma_extrapolation=.false > > Is there anything else i need to add? > -- > Vipul S. Ghemud > Ph.D. student. > Dept of Physics, > SPPU, Ganeshkhind, > Pune- 411007. > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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