[Pw_forum] HSE from PBE in an atomic system

[giacsport at libero.it]

Dear all,              I am doing some HSE calculations on top of PBE ones. I wanted to calculate the energy of the atom of Oxygen. I am using the development version of PWscf.
The same input gave reasnable results at PBE, but when I add the HSE part, I get this error:
ZHEEVX : 2538-2156
No eigenvalues were computed since the Gershgorin interval initially
used was incorrect.

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

And I honestly did not find anything in the forum regarding the Gershgorin interval. Could you kindly tell me where I am wrong? I attach you the HSE input file
Thanks in advance for any possible hint.
Best regards,Giacomo



&CONTROL
    calculation = "scf"
    pseudo_dir = './'
    outdir='./',
    prefix='O_atom',
    tprnfor     = .true.,
    tstress     = .true.,
    wf_collect=.true.,
/
&SYSTEM
    ibrav=  1, celldm(1) = 18.897259886  nat=  1, ntyp= 1,
    ecutwfc =90.0,  nbnd = 20, nspin=2, tot_magnetization=2, occupations='smearing', degauss=0.01,smearing='gaussian'
    force_symmorphic=.true.,
    starting_magnetization(1)=1,
    input_dft='hse', nqx1=1, nqx2=1, nqx3=1,
    x_gamma_extrapolation = .TRUE.
/
&ELECTRONS
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
/
ATOMIC_SPECIES
  O  15.9994   O-GGA-pbe.fhi.UPF
ATOMIC_POSITIONS (crystal)
  O    0.5      0.5     0.5
K_POINTS (automatic)
1 1 1 0 0 0



-- 

***************************************

Giacomo Giorgi, Ph.D.



Yamashita & Ushiyama Laboratory,

Department of Chemical System Engineering,

Faculty of Engineering,

The University of Tokyo.



tel&fax: +81-3-5841-7286

email: giacomo at tcl.t.u-tokyo.ac.jp

HP: http://www.tcl.t.u-tokyo.ac.jp/

***************************************


 
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