[Pw_forum] Incomplete output in HSE calculation

[Paolo Giannozzi]

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 <
vipul at physics.unipune.ac.in> 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.
>
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>



-- 
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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