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
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