[QE-users] hp.x - appropriate way to handle single dopant
Hello all, I am investigating single TM dopant in wide band gap semiconductors such as Co in ZnS. I am using a 64 atoms supercell where I replaced one of the Zn atom with a Co atom. I tested several convergence with respect to the supercell size. My results seem fine except the band gap. Now I want to apply the U correction to that Co-3d (and maybe to S-2p). For this, is it possible to use the unit cell (8 atoms) and run hp.x to get the U values? Or do I have to run hp.x with the large supercell (2*2*2 unit cell=64 atoms)? Also, at the beginning of our studies, during the structural relaxation phase, we first found our lattice parameter for the host semiconductor from multiple scf calculations and subsequently running an eos analysis (ev.x). Then we ran relax calculation but not vc-relax. We keep this lattice parameter constant and when introducing new dopants, we only vary the atomic positions (calculation='relax'). In this case, when running hp.x, could we replace the vc-relax calculation with relax calculation to self-consistently get the U values? Thanks, Abdul Muhaymin Graduate (MS) student, Materials Science and Nanotechnology Bilkent University, Ankara. ___ 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
Re: [QE-users] how to choose the number of processors (-np with -npool)
Dear Bouafia, you might look for parallelization hints on the website. The correct use of the available resources depends on the architecture of your computer and on the size of the calculation. You should first understand if the result you find in terms of computational time are due to the fact that the size of your system is too small (I would not use 18 processors for bulk silicon, for example) or to the fact that the two nodes are not efficient in terms of inter-node communication. This being said, if 18 processors are a good starting point, you might try with 36 with -npool 2. This will partition your 36 processors into two groups of 18 processors, each dealing with one half of the k-points. This will work only if your calculation comprises at least two k-points. Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cant...@spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno lun 20 mag 2024 alle ore 13:26 H. BOUAFIA < hamza_boua...@hotmail.com> ha scritto: > Hi > For two nodes of 18 processors each, how to choose the number of > processors (-np with -npool) because the calculation with a single node > (-np 18) is much faster than that with two nodes (-np 36). > Sincerely > H Bouafia > ___ > 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 > ___ 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
[QE-users] Re - K_POINTS problem of band_interpolation.x
Dear Shuai, I cannot reproduce the error, I have copied the input file attached in your last email and launched band_interpolation.x with qe version 7.2, using the xml file of pbe_fourier example. It works as expected. IC ___ 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
[QE-users] how to choose the number of processors (-np with -npool)
Hi For two nodes of 18 processors each, how to choose the number of processors (-np with -npool) because the calculation with a single node (-np 18) is much faster than that with two nodes (-np 36). Sincerely H Bouafia ___ 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
Re: [QE-users] N2 unit cell
Dear Vishva,
I'm maybe misunderstanding your question, but are you looking for the
properties of a N2 molecule?
You're speaking about the magnetization of N2 that indeed should turn out
to be zero. However your input file contains 20 atoms.
If you try to visualize your structure, that is always a good practice
before running any calculation,
it appears like a small N20 cluster, where some N atoms seem to have just
two bonds, other N atoms three bonds. Moreover, the size of the cubic
cell seems to be sufficiently small to make those clusters at list
partially interacting with each other. If this is the case, no warranty that
the system you're simulating is not magnetic.
N2 molecule is correctly reproduced (with its zero magnetization and its
1.10 bond length) by this file
calculation = 'relax'
pseudo_dir = './'
outdir = './tmp'
forc_conv_thr = 1.0d-3
etot_conv_thr = 1.0d-4
/
ibrav = 1
A= 10
nat = 2
ntyp = 1
nspin=2
starting_magnetization(1)=1.0
degauss = 1.0e-02
ecutrho = 450
ecutwfc = 50
occupations = "smearing"
smearing= "gaussian"
/
conv_thr = 1.0e-06
electron_maxstep = 500
mixing_beta = 7.0e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
/
ATOMIC_SPECIES
N 14.0067 N.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
N0.0 0.0 0.0
N1.5 0.0 0.0
K_POINTS {gamma}
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home
Il giorno lun 20 mag 2024 alle ore 08:24 VISHVA JEET ANAND via users <
users@lists.quantum-espresso.org> ha scritto:
> Dear users
> I have two quick queries, first can we relax
> N2 (diatom) unit cell in QE and second is I attached here my input and
> output file of the N2 unit cell please check these files. In the
> magnetization calculation I got 10.51 bohr /unit cell but N2 should have
> 0.0 magnetization.
>
> --
> With Regards
> Vishva Jeet Anand
> Research Scholar
> Department of Chemistry
>
> ___
> 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
___
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
[QE-users] N2 unit cell
Dear users I have two quick queries, first can we relax N2 (diatom) unit cell in QE and second is I attached here my input and output file of the N2 unit cell please check these files. In the magnetization calculation I got 10.51 bohr /unit cell but N2 should have 0.0 magnetization. -- With Regards Vishva Jeet Anand Research Scholar Department of Chemistry n2_mag.out Description: chemical/gulp n2_mag.in Description: Binary data ___ 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
