[Pw_forum] How to calculate DOS by Hybrid functionals.

[Stefano de Gironcoli]

the problem is not the DOS calculation but, as the error states,  the 
nscf calculation with hybrid functionals..
you need to run an scf calculation and plot the corresponding dos 
without doing a nscf calculation.
stefano

Rolf Öttking wrote:
> Dear all,
>
> I am referring to the posting of Ngoc Linh Nguyen from Tue Apr 13  
> 10:25:09 CEST 2010, where the dos-calculation of SI using the PBE0 EXX  
> functional enforced by input_dft='pbe0' is said to run properly.
>
> However, if I use the same input files (see below), after running the  
> scf calculation, in the nscf run the PWSCF v.4.2.1 code replies
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from setup  : error #         1
>       HYBRID XC not allowed in non-scf calculations
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I understand that the calculation of the DOS using hybrid functionals  
> causes problems, but, if so, how can the files "work well" as said by  
> Linh?
>
> With best regards
>
> Rolf
>
> input file for dos calculation
>
> &CONTROL
> title = 'Si-0',
> calculation = 'nscf',
> prefix = 'Si-0.pw',
> pseudo_dir = './pseudo'
> outdir = './Si-0',
> restart_mode='restart',
> /
>
> &system
> ibrav= 2,
> celldm(1) =10.20,
> nat= 2,
> ntyp= 1,
> ecutwfc =12.0,
> nbnd = 5,
> input_dft='pbe0',
> nqx1 = 1, nqx2 = 1, nqx3 = 1,
> /
>
> &electrons
> mixing_beta = 0.7
> /
>
> ATOMIC_SPECIES
> Si 28.086 Si.pz-vbc.UPF
>
> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.25 0.25 0.25
>
> K_POINTS
> 10
> 0.1250000 0.1250000 0.1250000 1.00
> 0.1250000 0.1250000 0.3750000 3.00
> 0.1250000 0.1250000 0.6250000 3.00
> 0.1250000 0.1250000 0.8750000 3.00
> 0.1250000 0.3750000 0.3750000 3.00
> 0.1250000 0.3750000 0.6250000 6.00
> 0.1250000 0.3750000 0.8750000 6.00
> 0.1250000 0.6250000 0.6250000 3.00
> 0.3750000 0.3750000 0.3750000 1.00
> 0.3750000 0.3750000 0.6250000 3.00
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>