On the top of this, your calculation, with proper cutoffs, is actually
a big one and will require significant resources. Moreover, if you
want to save time&resources I always suggest to perform hybrid EXX
calculations using norm-conserving pseudopotentials. They are much
more stable in my experience.
Make also wise use of all the available tricks (read the pw manual)...
&system
ecutwfc=80.0,
ecutfock=120.0, <---------
input_dft='vdW-DF2-ahbr'
/
&electrons
diagonalization='david',
mixing_mode='plain'
mixing_beta=0.1
conv_thr=1.0d-7
electron_maxstep=100
adaptive_thr=.true. <---------
/
ATOMIC_SPECIES
Zn 65.380 Zn_ONCV_PBE-1.2.upf
O 15.999 O_ONCV_PBE-1.2.UPF
N 14.007 N_ONCV_PBE-1.2.UPF
C 12.011 C_ONCV_PBE-1.2.UPF
H 1.008 H_ONCV_PBE-1.2.UPF
HTH
Giuseppe
Quoting Matic Poberznik <matic.poberz...@ijs.si>:
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, dldu...@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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country and on the free and peaceful scientific, cultural,
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_______________________________________________
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
