[Pw_forum] 'hse' in pw run can not converges

[Bramha Pandey]

Dear Developers and Users,
I was calculating the band structure of ZB-InN using 'hse' hybrid
functional. It gives the reasonable band gap opening but the run was goes on
and can't stop. Here i am giving some sort of it's output.
Firstly sorry for giving long output data...but have no choice...
Please give me a ray of hope to converges of hse calculation in pw.x.
input....

&control
    calculation = 'scf'
    restart_mode='restart',
    pseudo_dir = '/pseudo/' ,
    outdir='/tmp/' ,
    prefix = 'innexx' ,
    tprnfor = .true. ,

 /
&SYSTEM
                       ibrav = 2,
                   celldm(1) = 9.90,
                         nat = 2,
                        ntyp = 2,
            nbnd = 8,
                     ecutwfc = 130,
        input_dft = 'hse',
            nqx1 = 1, nqx2 = 1, nqx3 = 1,
            x_gamma_extrapolation = .TRUE.,

 /
 &ELECTRONS
                    conv_thr = 1.0d-11 ,
                 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
   In  114.81400  In.pz-bhs.UPF
    N   14.01000  N.pz-vbc.UPF
ATOMIC_POSITIONS alat
   In      0.000000000    0.000000000    0.000000000
    N      0.250000000    0.250000000    0.250000000
K_POINTS
36
   0.5 0.5 0.5  1
..
..
...
Output, At k= 0 0 0 points only..
 k = 0.0000 0.0000 0.0000 (  5985 PWs)   bands (ev):

   -10.0435   2.6536   2.8935   2.8935   2.8935  11.6834  11.6834  11.6834

     highest occupied, lowest unoccupied level (ev):     2.8935    2.8935
     EXX: now go back to refine exchange calculation
  -2.4962685539301832


highest occupied, lowest unoccupied level (ev):     1.4312    4.4034
  -2.4962685539301832       -2.4966288035394730
-2.4978367300949738
     est. exchange err (dexx)  =       0.00042384 Ry
!    total energy              =     -24.15032730 Ry

highest occupied, lowest unoccupied level (ev):     1.4134    4.4023
  -2.4978367300949738       -2.4980591338705209
-2.4984413942151975
     est. exchange err (dexx)  =       0.00007993 Ry
!    total energy              =     -24.15054868 Ry

 highest occupied, lowest unoccupied level (ev):     1.4066    4.4806
  -2.4995084229633417       -2.4995690173056424
-2.4997151620876128
     est. exchange err (dexx)  =       0.00004278 Ry

!    total energy              =     -24.15103886 Ry

....
...
....
....

     est. exchange err (dexx)  =       0.00000009 Ry

!    total energy              =     -24.15145297 Ry
   highest occupied, lowest unoccupied level (ev):     1.4052    4.5809
  -2.5006821135594719       -2.5006822803381836
-2.5006825016241492
     est. exchange err (dexx)  =       0.00000003 Ry

!    total energy              =     -24.15145336 Ry
   highest occupied, lowest unoccupied level (ev):     1.4052    4.5809
  -2.5006830182691306       -2.5006823182635491
-2.5006816409825148
     est. exchange err (dexx)  =       0.00000001 Ry

!    total energy              =     -24.15145346 Ry
 highest occupied, lowest unoccupied level (ev):     1.4052    4.5809
  -2.5006827878685880       -2.5006825627249212
-2.5006823476519933
     est. exchange err (dexx)  =       0.00000001 Ry

!    total energy              =     -24.15145351 Ry
  highest occupied, lowest unoccupied level (ev):     1.4052    4.5809
  -2.5006823476519933       -2.5006827558468370
-2.5006831719007772
     est. exchange err (dexx)  =       0.00000000 Ry

!    total energy              =     -24.15145351 Ry
  highest occupied, lowest unoccupied level (ev):     1.4052    4.5809
  -2.5006831719007772       -2.5006824586209802
-2.5006817515742186
     est. exchange err (dexx)  =       0.00000000 Ry

!    total energy              =     -24.15145352 Ry
  highest occupied, lowest unoccupied level (ev):     1.4052    4.5809
  -2.5006817515742186       -2.5006821655655500
-2.5006825845917415
     est. exchange err (dexx)  =       0.00000000 Ry

!    total energy              =     -24.15145353 Ry

  highest occupied, lowest unoccupied level (ev):     1.4052    4.5809
  -2.5006827994750860       -2.5006825695782151
-2.5006823413433099
     est. exchange err (dexx)  =       0.00000000 Ry

!    total energy              =     -24.15145367 Ry
  highest occupied, lowest unoccupied level (ev):     1.4052    4.5809
  -2.5006823413433099       -2.5006827420502393
-2.5006831444189488
     est. exchange err (dexx)  =       0.00000000 Ry

!    total energy              =     -24.15145368 Ry
  highest occupied, lowest unoccupied level (ev):     1.4052    4.5809
  -2.5006831444189488       -2.5006824325837682
-2.5006817224109170
     est. exchange err (dexx)  =       0.00000000 Ry

!    total energy              =     -24.15145368 Ry
....
.....
.....
goes on for atleast total time will take approximate 14 hrs but not stop
the run.

Please any type of comment is appreciable.

-- 
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120921/284018bf/attachment.html>