[QE-users] hybrid pseudopotentials

[dlduran at uco.es]

Dear QE users:

  I am working with a perovskite and I would like to obtain the  
Projected DOS (projwfc) with hybrid pseudopotentials. As far as I  
know, first a scf calculation must be done and afterwards the own  
projwfc calculation (scf with large number of kpoints, though).

  I am still in the scf step because I'm having a lot of problems. Any  
simple calculation takes me a lot of time in the best of the cases, or  
the calculations directly crashes for paralellization reasons. I have  
tried hse and gau-pbe pseudopotentials.

  This is part of my .in file:


&CONTROL
   calculation = 'scf',
   restart_mode = 'from_scratch',
   outdir = './tmp',
   pseudo_dir = '/home/dlduran/CALCULOS/PSEUDOPOTENCIALES/QE',
   prefix= 's2',
   etot_conv_thr=1e0,
   forc_conv_thr=1e0
/

&SYSTEM
   ibrav = 14,
   celldm(1)=24.8964,
   celldm(2)=0.8654,
   celldm(3)=1.4874,
   celldm(4)=0.06589425,
   celldm(5)=0.279374894,
   celldm(6)=-0.160074146,
   nat = 140,
   ntyp = 6,
   ecutwfc = 10,
   ecutrho = 40,
   occupations = 'tetrahedra',
   input_dft= 'hse',
   nqx1 = 2, nqx2 = 2, nqx3 = 2,
   x_gamma_extrapolation = .true.,
   exxdiv_treatment = 'gygi-baldereschi'
/

&ELECTRONS
   conv_thr = 1e0

/

ATOMIC_SPECIES
    C   12.01060  C.pbe-n-kjpaw_psl.1.0.0.UPF
    H    1.00750  H.pbe-kjpaw_psl.1.0.0.UPF
    S   32.06750  S.pbe-n-kjpaw_psl.1.0.0.UPF
    I  126.90400  I.pbe-n-kjpaw_psl.1.0.0.UPF
    N   14.00650  N.pbe-n-kjpaw_psl.1.0.0.UPF
   Pb  207.20000  Pb.pbe-dn-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
Pb   0.742890000000000   0.764150000000000   0.970330000000000
Pb   0.813460000000000   0.227210000000000   0.976720000000000
Pb   0.257110000000000   0.235850000000000   0.029670000000000
Pb   0.186540000000000   0.772790000000000   0.023280000000000

...

  H   0.744170000000000   0.472670000000000   0.818640000000000
  H   0.768130000000000   0.621830000000000   0.789940000000000
  H   0.647140000000000   0.560850000000000   0.847470000000000
  H   0.025900000000000   0.955450000000000   0.800600000000000
  H   0.134390000000000   0.949430000000000   0.831100000000000
  H   0.056530000000000   0.052470000000000   0.859210000000000

K_POINTS (automatic)

    2 2 2 0 0 0


  And this is my paralellization setup:


#SBATCH --nodes=2                 # Number of nodes
#SBATCH --ntasks=2                # Total number of MPI processes
#SBATCH --cpus-per-task=1         # Number of CPU (cores) per MPI process


  This calculation is running for 2 days!


  I would appreciate any help or suggestion. Do I have to try another  
easier functional? Any suitable set of kpoints and nqx parameters? Any  
other flag that I am missing or using wrongly?


  Thank you very much for your help, David.



--------------------------
David López Durán
Department of Physics
University of Córdoba, Spain
Phone: +34 957 21 20 32
https://es.linkedin.com/in/davidlopezduran