Re: [QE-users] magnetic moment and absolute magnetization
Dear Pooja, The list of atomic charges and magnetizations takes into account the values from the spheres around the ions which do not fill the entire space. However, the values of total and absolute magnetization are integrals over the whole simulation cell. In your sparse cell (6.09 Å lattice constant for fcc metal), this difference may be substantial and may lead to such low charges and magnetizations inside the atomic spheres. Martin Matas PhD graduate University of West Bohemia Czech Republic Středa, Červen 26, 2024 13:43 CEST, Pooja Vyas napsal: > My input script is as follows: > > &CONTROL > calculation = 'scf' > prefix = 'v3al' > outdir = './' > pseudo_dir = './' > tprnfor = .true. > tstress = .true. > verbosity = 'high' > / > > &SYSTEM > ibrav = 2 > celldm(1) = 11.512210722 > ! space_group = 225 > nat = 4 > ntyp = 4 > ecutwfc = 60 > ecutrho = 400 > occupations = 'smearing' > smearing = 'cold' > degauss = 0.005 > nspin = 2 > starting_magnetization(1)=0.0 > starting_magnetization(2)=0.0 > starting_magnetization(3)=0.3 > starting_magnetization(4)=-0.3 > / > > &ELECTRONS > / > > ATOMIC_SPECIES > Al 26.9815 Al.pbe-n-van.UPF > V1 50.9415 V.pbe-n-van.UPF > V2 50.9415 V.pbe-n-van.UPF > V3 50.9415 V.pbe-n-van.UPF > > ATOMIC_POSITIONS (crystal) > Al0.00 -0.00 -0.00 > V10.500.500.50 > V20.250.250.25 > V30.750.750.75 > > > K_POINTS automatic > 20 20 20 0 0 0 > - > The magnetic moment per site is: > atom 1 (R=0.179) charge= 1.5425 magn= -0. > atom 2 (R=0.179) charge= 3.4200 magn= 0.0003 > atom 3 (R=0.179) charge= 3.3857 magn= 1.3175 > atom 4 (R=0.179) charge= 3.3853 magn= -1.3178 > > and total magnetization =-0.00 Bohr mag/cell > absolute magnetization= 3.43 Bohr mag/cell > > The sum of the individual magnetic moment does not give the value equal to > that of absolute magnetization. Also the reported values of moments are > 1.75 and -1.75. Why is there a difference between sum of moments and > absolute value? and why are the moments low? ___ 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] Feo unit sell relax
Dear Vishva, Change ibrav from 2 to 1. On the one hand, ibrav = 2 is a rhombohedron-shaped simulation cell, a primitive cell of the fcc structure. A rock-salt material contains 2 atoms in this cell. On the other hand, your ATOMIC_POSITIONS correspond to an 8-atom conventional cube-formed cell of the fcc structure (ibrav = 1). Hence, you describe four simulation cells instead of one, so many atoms overlap. This can be easily found in the pw.x input description. In addition, you will most probably need more k-points. Regards, Martin Matas PhD graduate University of West Bohemia Czech Republic Středa, Květen 15, 2024 13:28 CEST, VISHVA JEET ANAND via users napsal: > Dear Users > I try to relax the FeO unit cell but I face a problem that is attached here > in the output file and I also attached the input file. > In the input file are no. of atoms right with ibrav value? In input i am > using angstrom atomic position exactly at the same position as crystal. > Please help to resolve this problem. > > -- > 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
Re: [QE-users] pw.x - understanding magnetization
Dear Abdul, starting_magnetization is the initial ratio of the number of polarized electrons to the total number of valence electrons for the respective atomic species. Therefore, it ranges from –1.0 (all spins down) through 0.0 (paired spins) to +1.0 (all spins up). It is used to construct the first guess for the wave function, but the magnetic configuration will likely change during the self-consistent optimization. Your particular case apparently converged to one given result regardless of the initial magnitude of the homogeneously distributed magnetic moment, but starting_magnetization is generally able to affect the resulting wave function; e.g., you can often force the system to end up in a ferromagnetic state, in a non-magnetic state, or in one of several different anti-ferromagnetic states with a varied distribution of spin-up and spin-down atoms in the lattice. In addition to starting_magnetization, there is the tot_magnetization keyword, defining the total magnetization of the simulation cell, fixed during the entire calculation. The reason why the sum of magnetic moments per site is smaller than the total magnetization is, indeed, the fact that the spheres do not fill the entire simulation cell. Hope that helps. Martin Matas University of West Bohemia Czech Republic Čtvrtek, Únor 15, 2024 10:19 CET, Abdul Muhaymin via users napsal: > Hello QE users, > > I am trying to understand how to appropriately set the starting_magnetization > value and how to interpret the output related to magnetization in the pw.x. I > tested for a simple system (BCC Fe) with various starting_magnetization and > observed that it doesn't matter. The total energy, total magnetization, and > absolute magnetization values remain the same. So, does this mean any > starting_magnetization value can be used? > > Secondly, when I observe the "Magnetic moment per site (integrated on atomic > sphere of radius R)" values, and sum up all the magnetic moments, it doesn't > match with the total magnetization or absolute magnetization which is > reported at the end (in Bohr mag/cell). The sum of magnetic moment per site > is always less than the sum of total magnetization. What could be the reason > for this? Is this because magnetic moment per site is integrated on atomic > sphere of radius R where R < 1? > > Sincerely, > Abdul Muhaymin, > Graduate(MS) Student, Institute of 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] phonon dos
Dear Sohail, I think the boolean value should not be '.true.' but only .true. Best regards, Martin Matas University of West Bohemia Czech Republic On Sat, 5 Dec 2020, 12:59 Sohail Ahmad via users, wrote: > > > Dear QEusers, > > I am using QE 6.5 and got dispersion curve but it gives error in > > calculating phonon dos > > pls check input, if there is any error > > > > &input > > asr = 'simple', > > dos = '.true.', > > amass(1) = 51.99, > > amass(2) = 28.08, > > amass(3) = 58.69, > > flfrc = 'NiCrSi.fc', > > fldos = 'NiCrSi.phdos', > > nk1 = 8, nk2 = 8, nk3 = 8, > > / > > > > - > > > > Dr. Sohail Ahmad > > > > Department of Physics > > > > Faculty of Science, P. O. Box - 9004 > > > > King Khalid University > > > > Abha, Saudi Arabia > > > > > > > > ___ > > 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 > > ___ 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] Query on pw.x error for 'relax' calculation
Hello, Because periodic boundary conditions are applied, it seems to me that all your first 16 atoms (and not only them) are in fact located on the same place because their coordinates differ (nearly exactly) by lattice vectors, what you were told also by the error message. Please note that we should sign the posts with names and affiliations. Best regards Martin Matas PhD student University of West Bohemia Pátek, Říjen 16, 2020 11:34 CEST, Naharin Jannath napsal: > Hello, > > I'm getting the following error message when I run "relax" calculation for > As monolayer. What can I do? I disabled symmetry in script. > > Please help me. > > #OUTPUT > > %% > task # 0 > from check_atoms : error # 1 > atoms # 1 and # 2 differ by lattice vector ( 0,-1, 0) in crystal > axis > > %% > > #INPUT > > &CONTROL > calculation = 'relax' > etot_conv_thr = 4.00d-04 > forc_conv_thr = 1.00d-04 > outdir = './.' > prefix = 'aiida' > pseudo_dir = './.' > tprnfor = .true. > tstress = .true. > verbosity = 'high' > / > &SYSTEM > degauss = 1.4699723600d-02 > ecutrho = 2.80d+02 > ecutwfc = 3.50d+01 > ibrav = 0 > nat = 40 > ntyp = 1 > occupations = 'smearing' > smearing = 'cold' > nosym = .true. > / > &ELECTRONS > conv_thr = 8.00d-09 > electron_maxstep = 80 > mixing_beta = 4.00d-01 > / > &IONS > ion_dynamics = 'bfgs' > / > &CELL > presss_conv_thr = 0.5D0 > cell_synamics = 'bfgs' > cell_dofree = 'all' > / > ATOMIC_SPECIES > As 74.9216 As.pbe-n-rrkjus_psl.0.2.UPF > ATOMIC_POSITIONS crystal > As 0.00 0.00 0.1162766848 > As 0.000444 1.000729 0.1162766848 > As 0.000888 2.001459 0.1162766848 > As -0.000203 2.999117 0.1162766848 > As 0.999841 0.00 0.1162766848 > As 1.000285 1.000729 0.1162766848 > As 1.000729 2.001459 0.1162766848 > As 0.999638 2.999117 0.1162766848 > As 1.999681 0.00 0.1162766848 > As 2.000126 1.000729 0.1162766848 > As 2.000570 2.001459 0.1162766848 > As 1.999478 2.999117 0.1162766848 > As 2.999522 0.00 0.1162766848 > As 2.66 1.000729 0.1162766848 > As 3.003070 2.001459 0.1162766848 > As 2.999319 2.999117 0.1162766848 > As 0.666709 0.333576 0.0539872897 > As 0.667153 1.334306 0.0539872897 > As 0.666061 2.331964 0.0539872897 > As 1.666549 0.333576 0.0539872897 > As 1.666993 1.334306 0.0539872897 > As 1.665902 2.331964 0.0539872897 > As 2.666390 0.333576 0.0539872897 > As 2.669494 1.334306 0.0539872897 > As 2.665743 2.331964 0.0539872897 > As -0.333576 -0.667153 0.0539872897 > As -0.333132 0.333576 0.0539872897 > As -0.332688 1.334306 0.0539872897 > As -0.333779 2.331964 0.0539872897 > As -0.35 3.332693 0.0539872897 > As 0.666506 3.332693 0.0539872897 > As 0.666264 -0.667153 0.0539872897 > As 1.666346 3.332693 0.0539872897 > As 1.668765 -0.667153 0.0539872897 > As 2.666187 3.332693 0.0539872897 > As 2.665946 -0.667153 0.0539872897 > As 3.668890 0.333576 0.0539872897 > As 3.75 1.334306 0.0539872897 > As 3.668243 2.331964 0.0539872897 > As 3.668687 3.332693 0.0539872897 > K_POINTS automatic > 10 10 2 0 0 0 > CELL_PARAMETERS angstrom > 3.7597000599 0.00 0.00 > -1.8798500299 3.2559957625 0.00 > 0.00 0.00 20.4412002563 ___ 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] Magnetization Keeps Converging to Zero in vcrelax
Dear Stephen, Make sure that your pseudopotentials contain all the electrons responsible for the magnetization. For example, based on the file name, I guess your cerium PP lacks the f-electrons. Hope that helps Martin Matas Ph.D. student University of West Bohemia Pátek, Srpen 07, 2020 07:40 CEST, Stephen Zhang napsal: > Hi everyone, > > Recently for many of my vc-relaxation calculations, the total magnetization > of the crystal keeps falling to zero. I know this is not correct since the > non-zero magnetization has been verified by others and this fall off to > zero has been happening for several compounds I've tried. Could someone > possibly enlighten me on what might be going on? I've attached my input > file below. > ### > &control > calculation = 'vc-relax' > prefix = 'CeAlCu' > outdir = './outdir' > pseudo_dir = '/global/scratch/lolzen/qe-6.5/SSSP_precision_pseudos' > etot_conv_thr = 1e-6 > forc_conv_thr = 1e-5 > / > &system > ibrav=4, celldm(1)=10.04189124, celldm(3)=0.7585576804, > nat=6, ntyp=6, > ecutwfc=60, > ecutrho=600, > occupations='smearing', smearing='gaussian', degauss=0.001, > nspin=2, > starting_magnetization(1)=0.1, > starting_magnetization(2)=0.11, > starting_magnetization(3)=0.12, > starting_magnetization(4)=0.099, > starting_magnetization(5)=0.098, > starting_magnetization(6)=0.097, > / > &electrons > conv_thr=1e-7, > / > &ions > / > &cell > cell_dofree='all' > / > ATOMIC_SPECIES > Ce1 140.116 Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF > Al2 26.981539 Al.pbe-n-kjpaw_psl.1.0.0.UPF > Al3 26.981539 Al.pbe-n-kjpaw_psl.1.0.0.UPF > Cu4 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF > Cu5 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF > Cu6 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF > > ATOMIC_POSITIONS crystal > Ce1 0 0 0 > Al2 0.33 0.67 0 > Al3 0.67 0.33 0 > Cu4 0.5 0 0.5 > Cu5 0 0.5 0.5 > Cu6 0.5 0.5 0.5 > > K_POINTS (automatic) > 4 4 3 0 0 0 > # > > Thanks, > Stephen > > > -- > *University of California, Berkeley* > *Department of Letter and Sciences* ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] ?==?utf-8?q? Problems with hp.x
Dear Dominik and everyone,
I just want to add the information that this problem of zinc chalcogenides was
also recently reported by Flores, Moreira and Piotrowski in J. Phys. Chem. A
124 (2020) 3778–3785, doi.org/10.1021/acs.jpca.9b11415.
Martin Matas
Ph.D. student
University of West Bohemia
Pondělí, 15 Červen, 2020 21:16 CEST, dv009...@fh-muenster.de napsal:
> Hello everyone,
>
> I'm trying to calculate the hubbard u parameter for Zn in Zinc sulfide
> (sphalerite structure) with the help of the hp.x code. The calculations
> terminate normally without any errors. The problem is that I get
> (presumably) way too high values for U that also won't converge (if I take
> the value I got from a one-shot calculation and plug it in the SCF input
> and then redo the HP calculation).
>
> For example in the first step I calculate a U = 75.7035 in the second
> iteration I get U = 804.2405 and in the third U = 30999.2684.
>
> This seems unreasonable considering that the calculations for the provided
> examples in the 'HP' folder work fine and converge fast without such a
> massive change to a certain value for U using the above described scheme.
>
> Has someone an idea what is causing this trouble in my system? I already
> tried different PPs, functionals, U_projection_type, thresholds and k and
> q point grids all without success.
>
> Below is my input for the scf and hp calculation
>
> SCF-input:
> &control
> calculation='scf'
> restart_mode='from_scratch',
> pseudo_dir = '/home/dominik/codes/QE6.5/pseudo/'
> outdir='/home/dominik/codes/QE6.5/tempdir/'
> prefix='zns'
> /
> &SYSTEM
> ibrav = 2
> celldm(1)=10.291937439
> nat = 2
> ntyp = 2
> ecutwfc = 60.0
> ecutrho= 720.0
> lda_plus_u = .true.
> lda_plus_u_kind = 0
> U_projection_type = 'atomic'
> Hubbard_U(1) = 1d-8
> /
> &electrons
> mixing_beta=0.7
> conv_thr=1d-15
> /
> ATOMIC_SPECIES
> Zn 65.39 Zn.pbe-dn-rrkjus_psl.0.2.2.UPF
> S 32.07 S.pbe-n-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS {alat}
> Zn 0.00 0.00 0.00
> S 0.25 0.25 0.25
> K_POINTS automatic
> 12 12 12 0 0 0
>
>
> HP-input:
> &inputhp
>prefix='zns'
>outdir='/home/dominik/codes/QE6.5/tempdir/'
>nq1 = 2
>nq2 = 2
>nq3 = 2
>conv_thr_chi = 1.0d-10
>iverbosity =2
> /
>
>
> Best regards
>
>
> Dominik Voigt
>
> Dominik Voigt
> PhD Student University of Applied Sciences Münster
> Department of Physical Chemistry
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
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Re: [QE-users] ?==?utf-8?q? vc-relax fixing ibrav
Dear Joaquim, I believe cell_dofree='ibrav' should do the work. The ibrav choice is preserved in that case. Hope that helps. Martin Matas University of West Bohemia Pilsen, Czech Republic Pondělí, 1 Duben, 2019 17:27 CEST, Joaquim Jornet Somoza napsal: > Dear QuantumEspresso user, > > I would like to optimize the cell parameters of a molecular crystal by > keeping the bravais lattice as ibrav=6 (i.e. dim(1)=a=b dim(3) = c/a and > all angles are 90º) > > However I could not find a keyword that preserves the a = b relation. > > Is any option to keep the cell optimization in the same point group ? > > Thanks in advance ! > quim > > -- > > Dr. Joaquim Jornet Somoza > Marie Skladowska-Curie IF Fellow - Postdoctoral Researcher > email: j.jornet.som...@gmail.com tel: 0034 650 73 48 91 > Theory Department > The Max Planck Institute for the Structure and Dynamics of Matter (MPSD) > Bldg. 99 (CFEL) > Luruper Chaussee 149 > 22761 Hamburg > > Visiting Researcher > Nano-Bio Spectroscopy group > Departamento de Física de Materiales > Universidad del País Vasco (UPV/EHU) > Donostia-San Sebastián, Gipuzkoa, Spain ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Magnetism of holmium
Dear experts, I appreciate that many new ultrasoft pseudopotentials for rare earths by Andrea Dal Corso have recently appeared on QE homepage. I performed calculations with a 2-atom primitive cell of metal holmium using Ho.pbe-spdn-rrkjus_psl.1.0.0.UPF, with both ferromagnetic and antiferromagnetic starting configurations. The resulting magnetization is always zero, not depending on calculation parameters (like starting_magnetization, occupation type and degauss, or energy cutoffs). However, exactly the same calculations using a norm-conserving holmium pseudopotential give results with a non-zero magnetization what I consider correct since holmium at zero temperature is ferromagnetic. Did anyone test these new ultrasoft pseudopotentials in this way and is there a way how to get magnetically correct results using them? Thanks a lot. Martin Matas PhD student University of West Bohemia Czech Republic ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
