Re: [Wien] Potential bug in WIEN2k 21.1 - read_vorb_files

Dear Joseph Prentice, Thank you very much for your report and the fix. Yes, I believe your analysis and the fix is absolutely correct. Best regards Peter Blaha Am 31.03.2022 um 19:29 schrieb Joseph Prentice: Dear all, I have been running calculations on iron selenide using WIEN2k 21.1 on

[Wien] Potential bug in WIEN2k 21.1 - read_vorb_files

Dear all, I have been running calculations on iron selenide using WIEN2k 21.1 on my local HPC facility, including an external magnetic field. However, when I run these calculations using the command: runsp_lapw -so -orbext -cc 0.1 -ec 0.1 ‘runsp_lapw’ crashes when it tries to execute

Re: [Wien] Potential bug with initso_lapw in version 18.2

After some additional info I can verify the problem. It happens in cases WITH inversion symmetry, when you run init_so several times and the number of equivalent atoms has been changed by a previous init_so. The problem is in the init_so script, which does not update the original case.in2

Re: [Wien] Potential bug with initso_lapw in version 18.2

Hi, I cannot verify this problem. In my tests I always get a proper and complete in2c file. Can you send me privately your struct file and describe your magnetization direction, where the problem occurs. Am 03.07.2019 um 04:51 schrieb Huseyin Ucar: Dear Developers, I was having similar

[Wien] Potential bug with initso_lapw in version 18.2

Dear Developers, I was having similar problems to what is described in the mail below: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07758.html Basically, when I do initso_lapw, and wanted to use the new structure for SO calculations, the case.in2c file was causing the lapw2

Re: [Wien] potential

I'm doing spin polarized calculation. So I should delete case.clmcorup and and case.clmcordn and case.clmsum_old. Does it seem right? On Fri, Sep 2, 2016 at 6:02 AM, Peter Blaha wrote: > Yes. You can "miss use" mixer for that. > > Make sure there is no

Re: [Wien] potential

Yes. You can "miss use" mixer for that. Make sure there is no case.clmcore nor an clmsum_old file, just a case.clmval. x mixer will just convert the clmval file into clmsum. On 09/02/2016 02:58 PM, Yundi Quan wrote: Is there a way to automatically convert case.clmval into case.clmsum

Re: [Wien] potential

Is there a way to automatically convert case.clmval into case.clmsum format? case.clmsum has slightly different Y00 term from case.clmval. On Fri, Sep 2, 2016 at 1:26 AM, Víctor Luaña Cabal < vic...@fluor.quimica.uniovi.es> wrote: > On Fri, Sep 02, 2016 at 12:21:24AM -0700, Yundi Quan wrote:

Re: [Wien] potential

Vcxoul can have pos and neg. values. Rho should be positive everywhere. However, when you plot the density of only one state, rho can get zero easily in large parts of the unit cell and thus by numerical inaccuracies even small !!! negative densities may pop up, in particular if you are not

Re: [Wien] potential

I wanted to plot only the charge density of a particular state. So I changed the k-mesh to only one point and then used x lapw1 -up -c x lapw1 -dn -c x lapw2 -vresp -c -all emin emax The resulting case.clmval is used as the input charge density. I know that the Y00 term in case.clmval is different

Re: [Wien] potential

The lowest value is -0.35234088194673E-02. I'm using modified Beck-John. Yundi On Thu, Sep 1, 2016 at 11:30 PM, Víctor Luaña Cabal < vic...@fluor.quimica.uniovi.es> wrote: > On Thu, Sep 01, 2016 at 11:15:32PM -0700, Yundi Quan wrote: > > What's the sign convention used in the output files of

Re: [Wien] potential

On Thu, Sep 01, 2016 at 11:15:32PM -0700, Yundi Quan wrote: > What's the sign convention used in the output files of critic2? I notice > that there are positive and negative values in both vcoul.cube and > rho.cube. Maybe it is OK to have both positive and negative vcoul.cube. But > what does it

Re: [Wien] potential

gt; > Date: Thu, 1 Sep 2016 12:56:49 >> From: Yundi Quan <quanyu...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> Subject: Re

Re: [Wien] potential

yes On Thursday 2016-09-01 12:56, Yundi Quan wrote: Date: Thu, 1 Sep 2016 12:56:49 From: Yundi Quan <quanyu...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>

Re: [Wien] potential

Does the procedure stay the same if I use modified Becke-John potential? Yundi On Wed, Aug 31, 2016 at 5:12 PM, Yundi Quan wrote: > Thanks. > > Yundi > > On Wed, Aug 31, 2016 at 11:27 AM, Peter Blaha < > pbl...@theochem.tuwien.ac.at> wrote: > >> As mentioned before, you

Re: [Wien] potential

Thanks. Yundi On Wed, Aug 31, 2016 at 11:27 AM, Peter Blaha wrote: > As mentioned before, you should not use case.vsp/vns. > > But there is a more or less "standard" method: > > Instead use the R2V option in lapw0 and create case.vtotal. > > The potential in this

Re: [Wien] potential

As mentioned before, you should not use case.vsp/vns. But there is a more or less "standard" method: Instead use the R2V option in lapw0 and create case.vtotal. The potential in this format can be used in lapw5 (see UG) to create V on a grid in a single plane. You can also use

Re: [Wien] potential

Hi Yundi, You can write real-space grids of WIEN2k potentials, densities, or combinations of them using critic2 (https://github.com/aoterodelaroza/critic2). Use this input: crystal case.struct load wien case.vcoul case.struct vnorm id vcoul load wien case.clmsum case.struct id rho cube cell 50

Re: [Wien] potential

Thanks Professor Marks. What I'm trying to do is to visualize \psi(r)^* V(r) \psi (r) in real space for a layered material so as to show how the potential changes from layer to layer. On Wed, Aug 31, 2016 at 7:50 AM, Laurence Marks wrote: > I am 99% certain that

Re: [Wien] potential

I am 99% certain that there is nothing which will do this automatically for you, some work will be required. I am pretty certain that you can use the R2V option in case.in0 to output vtotal. You would then need to do something like use lapw5 to generate a number of different slices, or use lapw3

[Wien] potential

Is there a way to convert the potential in case.vns and case.vsp into a real space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b} and \vec{c} respectively? Thanks. Yundi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] potential well depth

Now we start to understand what you want. You have to create manually some distorted structures (corresponding to the potential well you want to investigate) and calculate E-tot. Then plot E-tot vs. distortion. It is your task, to define the distortions (eg. in SrTiO3 it could be a simple rigid

Re: [Wien] potential well depth

Dear WINE2k developers and users,Hi,I am concerning about reading the  value of the potential depth well from the DFT results ,for an example SrTiO3 compound in perovskite structure.How can I get it?Your help is highly appreciated.Thanks a lot in advance.With best regardsMohammed On

[Wien] potential well depth

Dear developers and Wien2k users,,Hi,Do you have an idea about implementing the potential well depth in eV   and width with certain number of unit cells.Thank you very much in advanceWith best regardsMohammed ___ Wien mailing list

[Wien] Potential Delta-sol

In principle, yes. But you have to apply your own correction for charged cells. And in additon: I'd use the mBJ-potential. This is much less effort, more general and accurate. Am 19.11.2010 15:48, schrieb Amilcar Meneses Viveros: Hi there. For the potential (Delta-sol) in the reference

[Wien] Potential Delta-sol

Hi there. For the potential (Delta-sol) in the reference Phys. Rev. Lett. 105, 196403 (http://prl.aps.org/abstract/PRL/v105/i19/e196403) Is possible use this potential in Wien2k? Regards Amilcar

[Wien] Potential in the k-point

Dear Wien2k Users, I produced successfully the band structure calculation by spaghetti for my structure. I need now to extract from Wien2k the potential and the field ( namely the gradient of the potential in the real space) for any k-point specified by the energy and k-vector. How is it

[Wien] Potential in a interstitial

Hi Oleg, are you talking about Coulomb potential? If yes, then it is 0. (Strictly speaking 0 is its Fourier coefficient at k = 0.) I hope this will help. Oleg -- Oleg Rubel, PhD Scientist, Thunder Bay Regional Research Institute Adjunct Professor, Dept Physics, Lakehead University 290 Munro

[Wien] Potential in a interstitial

Hi Oleg, this issue has been addressed several times in the mail-list. Please, search for reference energy. Oleg On 8/6/2010 at 6:02 AM, in message 446971281088956 at web122.yandex.ru, Artamonov Oleg artaoleg at yandex.ru wrote: Hi Oleg, thanks for reply. I am interested in a Coulomb

[Wien] Potential in a interstitial

Dear Wien2k users, Can anybody prompt me what subroutine in the lapw0 produces an average potential in the interstitial region. Thanks in advance, Oleg Artamonov.