[Pw_forum] How to calculate DOS by Hybrid functionals.

[Rolf Öttking]

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