[QE-users] HSE calculations

[Mona Asadinamin]

Dear all;

I am doing HSE calculation on TiO2 Anatase using NC pseudopotential.
The code runs but after a while quits out without any errors. Well, I played with the ecut, ecutfock, #nodes and processors, kpoints and sometimes but the code quits out or I get Cholesky error or this error:


 EXX smooth grid is not compatible  with symmetry: change ecutfock

I have increases ecutfock, but the same thing happens again.

Any help or suggestion is highly appreciated.

Here is my input:



&CONTROL

  calculation ='vc-relax'

  outdir = '.'

  prefix = 'HSE-"60"-k444-q222-EXX-default'

  pseudo_dir = '/home/ma36813/sg15_oncv_upf_2015-10-07',

  tstress = .true.

  verbosity = 'high'

/

&SYSTEM

  ecutwfc=60,

  ibrav = 0

  nat = 6

  ntyp = 2

  input_dft='hse',

  nqx1=2,nqx2=2,nqx3=2,

/

&ELECTRONS

  conv_thr=1d-09,

  mixing_beta=0.7d0,

/

&IONS

/

&CELL

/

ATOMIC_SPECIES

O      15.9994 O_ONCV_PBE-1.0.upf

Ti     47.88 Ti_ONCV_PBE-1.0.upf


CELL_PARAMETERS (angstrom)

   5.541584258  -0.013836938   0.000000000

   2.943636978   4.695144346   0.000000000

  -4.242610618  -2.340653704   2.689044204


ATOMIC_POSITIONS (crystal)

Ti 0.750000067   0.250000067   0.500000134

Ti -0.000000024  -0.000000024  -0.000000049

O        0.956690353   0.456690189   0.499999898

O        0.793307899   0.793308016   0.000000059

O        0.543309546   0.043309710   0.499999898

O        0.206692160   0.206692043   0.000000059


K_POINTS automatic

4 4 4 0 0 0

Best regards;

Mona Asadi Namin
Graduate student
Center for simulational physics
University of Georgia
--------------------------------------
Email:mona.a at uga.ed<mailto:mona.a at uga.edu>u<mailto:mona.a at uga.edu>


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