[QE-users] hybrid pseudopotentials

[Matic Poberznik]

Dear David,

after a quick glance there are several problems with your 
input/parallelization setup. Regarding the parallelization, you are 
using 2 nodes, but only one core per node (effectively running on 2 
cores), I would suggest to request the "cpus-per-task equal to the 
number of cpu's on one node".

On the input side, your ecutrho/ecutwfc cutoffs are way to small for any 
meaningful result, and the scf convergence threshold  is way too large 
(the default is 10^-6 and yours in 1.0?). In any case, I suggest you 
carefully check that you understand the meaning of each input parameter 
you specified:

https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm814

Best,

Matic Poberznik

-- 
Jozef Stefan Institute, Ljubljana, Slovenia

On 7/17/24 16:32, dlduran at uco.es wrote:
> 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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