Have you tried the calculations with any other compound? The same error is
coming or not!
On Tue, 11 Jun, 2024, 4:08 pm Chithra M Mathew, <
chithr...@nirmalagiricollege.ac.in> wrote:
> Thank you for the response
> I tried RMT value for Zn 2.1 and for O from 1.62 to 1.4.
> Initialisation is done
Hello experts,
This is regarding Chern Number calculation of a material. As mentioned in the
article "https://doi.org/10.48550/arXiv.2303.16306; I have done the procedures
smoothly for calculating wcc but whenever I try to calculate the Chern Number
using Chern.py script I got the following
No
On Thu, 7 Dec, 2023, 12:52 am Rubel, Oleg, wrote:
> Did the archive include the bi2se3.mommat2up file?
>
> > On Dec 6, 2023, at 1:40 PM, Burhan Ahmed wrote:
> >
> > Caution: External email.
> >
> > bi2se3.tar.gz
>
>
e and Engineering
> > McMaster University
> > JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
> > Email: rub...@mcmaster.ca
> > Tel: +1-905-525-9140, ext. 24094
> > Web: http://olegrubel.mcmaster.ca
> >
> >> On Dec 6, 2023, at 00:14,
dear experts, I want to calculate the effective mass by mstar script. I did the
steps mentioned in the article "Perturbation approach to ab initio effective
mass calculations" by Oleg Rubel.
All the steps did works fine for me but when I run the final " x mstar -up
-settol 1.0e-5" , I got the
Tutorial 5 works fine for me. I just followed up with the two documentations
1.
WloopPHI: A tool for ab initio characterization of Weyl semimetals (
https://doi.org/10.48550/arXiv.2008.08124
2. Tutorial 5: Weyl points characterization in TaAs
(see UG) can directly read poscar files. You must
> > have done something wrong in VESTA.
> >
> > Am 12.09.2023 um 11:36 schrieb Burhan Ahmed:
> >> What could be the possible solution?? Actually I export the structure
> >> from vasp file using vesta.
> &g
Laurence Marks (Laurie)
> Walter P Murphy Professor Emeritus
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györ
Dear Peter sir,
When I upload my cif structure in wien2k,and run the x nn program, it shows
that atoms 7 and 8 are sit at the same equivalent position. If I do the
cif2struct then the struct file generated has the same position of atom 7 and 8
and also some other atoms acquire the same
Dear experts I am trying to do a slab (contains 6ql) calculation with lmbj
potential as my system contains vacuum (Atomic relaxation is donw with MSR1a
method). The system converges with PBE+so and tb-mbj+so too. But when I try to
introduce the lmbj potential, the energy is showing the
This is a continuation of my last email with the subject "calculation with lmbj
potential"
"In principle, mBJ can not be applied to systems with vacuum or an
interface (see section "Modified Becke-Johnson potential (mBJ) for band
gaps" in the user's guide). An alternative is to use lmBJ as you
Dear experts, I want to reproduce the results for the confirmation of Chern and Z2 topological invariants as calculated in the manuscript “Software implementation for calculating Chern and ℤ2 topological invariants of crystalline solids with WIEN2k all-electron density functional package” by
ut non-stoiciometry.It is not always clear what the best model for a surface is. Yours is Te terminated, but maybe another termination is more favorable (Bi, or maybe another Te-layer ?)Am 24.07.2023 um 10:51 schrieb Burhan Ahmed:> The 6ql slab is created with 1x1x2 supercell with vacuum in Z direct
nn and sgroup create new struct files where this has been corrected.
>
> If possible, I would also go to a smaller number of layers.
>
>
> Am 24.07.2023 um 10:13 schrieb Burhan Ahmed:
> > That is very true. I made the slab using the tutorial available in the
> > wien2k
) ALWAYS converge PBE first; save_lapw; and use this as start for mBJ.
>
>
> Am 24.07.2023 um 10:04 schrieb Burhan Ahmed:
> > The results from the last 20 iterations (for lmbj calculation)
> >
> > Analysis of parameter:
> > :ENE :DIS :GAP
> > in bi2te3lmbj.sc
BE-SOC (and save_lapw) in the same directory.
>
> Is lmBJ without SOC also showing such problems?
>
> On 24.07.2023 10:04, Burhan Ahmed wrote:
> > The results from the last 20 iterations (for lmbj calculation)
> >
> > Analysis of parameter:
> > :ENE :DIS :GAP
> &
which should be published. Surfaces are not simple, it is unfortunately too easy to set something up and get it wrong. (There are many papers in the literature of dubious merit.) On Fri, Jul 21, 2023 at 10:47 PM Burhan Ahmed <burhan.ah...@aus.ac.in> wrote:Dear experts, I am doing an scf calcu
SOC calculation by using the electron
> density (case.clmsum) and kinetic-energy density (case.tausum) obtained
> from such a previous calculation that converged?
>
>
> On 22.07.2023 05:47, Burhan Ahmed wrote:
> > Dear experts, I am doing an scf calculation taking lmbj potential.
Dear experts, I am doing an scf calculation taking lmbj potential. My system is a slab of 6ql with a vacuum of 40 ang along c-axix. Whenever I try to run the scf calculation including SOC, after 999 iteration the scf is still not converged. I have analyzed the scf file, it shows the fluctuating
; site. There is even a new option for using the old siteconfig options in
> the new distribution.
>
>
> Am 05.06.2023 um 07:38 schrieb Burhan Ahmed:
> > Dear experts,
> >
> > I am having a compact cluster with 100gb RAM, 36 cores and 12 TB SATA
> > hard disk and cur
To include van der waals interaction (van der calculation)
On Tue, 20 Jun, 2023, 3:31 pm Peter Blaha, wrote:
> Looks ok, beside:
>
> Why do you do Init_nl_vdw ???
>
> Am 20.06.2023 um 11:31 schrieb Burhan Ahmed:
> > Dear experts, I am having a compact cluster wit
Dear experts, I am having a compact cluster with 100gb RAM, 36 cores and 12 TB SATA hard disk with CentOS.I want to calculate the band structure by considering the van der waals interaction of 6ql topological insulator. Below are the steps I have used for the detailed calculation.Optimized the
to think what nobody else has thought" Albert Szent-Györgyi On Tue, Jun 20, 2023, 07:02 Burhan Ahmed <burhan.ah...@aus.ac.in> wrote:Dear experts, I am having a compact cluster with 100gb RAM, 36 cores and 12 TB SATA hard disk with CentOS.I want to calculate the band structure at th
Dear experts, I am having a compact cluster with 100gb RAM, 36 cores and 12 TB SATA hard disk with CentOS.I want to calculate the band structure at the surface of topological insulator. Below are the steps I have used for the detailed calculation.After initialization, I run a pbe scf using
Dear experts,I am having a compact cluster with 100gb RAM, 36 cores and 12 TB SATA hard disk and currently using wien2k_20 in CentOS. How do I upgrade the version of wien2k to wien2k_23.x. RegardsBurhan AhmedResearch Scholar, AUS
___
Wien mailing list
Dear experts, I am having a compact cluster with 100gb RAM, 36 cores and 12 TB SATA hard disk. I want to install wien2k_23.1 version in my system with intel oneapi compiler, such that I can do the parallel calculation and also can do the remote access from outside the lab. Is there any
Dear Sir, I am running wien2k_23.2 on a i7 machine having 8 cores with ubuntu as OS along with intel oneapi compiler.I am trying to construct a surface structure of 6 quintuple layers of Bi2Te3 Topological insulator having space group 166-R3m with vacuum of 60 ang. Whenever I execute the x
Dear Sir, I am running wien2k_23.2 on a i7 machine having 8 cores with ubuntu as OS along with intel oneapi compiler.I have successfully installed wien2k_23.2 without LIBXC and it is running smoothly in the user interface of browser. But whenever I try to start the initialization using terminal
28 matches
Mail list logo
