[Wien] Run Wien2k on Mac OS X Lion

errors. I run w2web on terminal and it starts a session with no problem, but then on the browser i'm only able to create the .struct file, none of the scripts are working (including the RMT calculation when creating the .struct file). Can anyone help me? Best regards, Marcelo Barbosa

[Wien] LAPW1 crash on cycle 4

the work is done there. I only tried to run the scf-cycle using 4 parallel task (remembering that i was supposed to have 8 available), but i will try to do it with a non-parallel run and see how it goes. Cheers, Marcelo Barbosa On May 30, 2012, at 6:22 AM, Peter Blaha wrote: You wrote that your

[Wien] Run Wien2k on Mac OS X Lion

not have a csh (or tcsh). Am 03.04.2012 13:10, schrieb Marcelo Barbosa: Hello I'm currently using Wien2k on an Ubuntu machine and it's working fine, but i would like to run it on Mac OS X 10.7 Lion. Is there anyone who could help me to compile and run Wien2k on a Mac OS X machine

[Wien] LAPW1 crash on cycle 4

it thinking there would be no problem. I used tmux to run this in the background, as i access the machine throw ssh. Cheers, Marcelo Barbosa

[Wien] LAPW1 crash on cycle 4

not showing it? I'm using mkl installed with the Intel compiler version 11.1. How can i check if each lapw1 is trying to use 8 threads? I'm only using half of the available threads, so i thought i would be safe... Cheers, Marcelo Barbosa On May 14, 2012, at 2:19 PM, Laurence Marks wrote: I suspect

Re: [Wien] EFG + ETA calculation

in a different position ?? Am 02.02.2015 um 20:09 schrieb Marcelo Barbosa: Dear all, I need to calculate the EFG and ETA in a Cd impurity in Ga2O3 but using the usual GGA method gives me an ETA near 1 when experimentally it is known to be between 0.0 and 0.1. I would like then to ask what

Re: [Wien] EFG + ETA calculation

position ?? Am 02.02.2015 um 20:09 schrieb Marcelo Barbosa: Dear all, I need to calculate the EFG and ETA in a Cd impurity in Ga2O3 but using the usual GGA method gives me an ETA near 1 when experimentally it is known to be between 0.0 and 0.1. I would like then to ask what is the best

[Wien] EFG + ETA calculation

for the 3d orbitals of Ga and 4d orbitals of Cd? - use onsite-exact-exchange / hybrid functionals for those orbits? - use hybrid functionals for all electrons? or do you think these different options won’t change the ETA? Best regards, Marcelo Barbosa

[Wien] ana2D_lapw freezes

Dear all, I’m trying to use the 2Doptimize package by running the hexagonal Mg example included in the file http://www.wien2k.at/reg_user/textbooks/2Doptimize.pdf I copied the .struct file, initiated with the same conditions as described in the PDF and accepted all the default values when

[Wien] Semi core band-ranges too large while finding best Rmt*Kmax

Dear Sirs, While trying to find the best Rmt*Kmax value for Ga2O3 following the procedure done by S. Cottenier in this document "http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf”, my simulation stops with the following error LAPW2: semicore band-ranges too large when Rmt*Kmax is

Re: [Wien] Semi core band-ranges too large while finding best Rmt*Kmax

>> While trying to find the best Rmt*Kmax value for Ga2O3 following the >> procedure done by S. Cottenier in this document >> "http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf”, my >> simulation stops with the following error >> >> LAPW2: semicore band-ranges too large >> >> when

[Wien] Spin-polarization VS no spin-polarization in GaN

Dear Sirs, I did some calculations with GaN (struct file in attachment) to compare the difference in energy and electric field gradient between the use of spin-polarization or not. The calculations were done using the commands init_lapw -b -ecut -8 -numk 480 -rkmax 7 (-sp) run(sp)_lapw -p -ec

Re: [Wien] Spin-polarization VS no spin-polarization in GaN

y small, so that mixer will > optimize the positions until the forces are really small in all cases. > > > On 04/08/2016 12:41 PM, Marcelo Barbosa wrote: >> Dear Sirs, >> >> I did some calculations with GaN (struct file in attachment) to compare the >>

Re: [Wien] LAPW0 error using mBJ potential

> Hi, > > No, you don't need to modify case.inm_vresp since > mixer with case.inm_vresp is used only to sum up > case.vrespval and case.vrespcor to create case.vrespsum > (vresp is a part of the kinetic-energy density). > > FT > > On Wednesday 2017-04-19 14:02, Marcel

[Wien] LAPW0 error using mBJ potential

Dear Sirs, I did a simulation using a simple cell of Ga2O3 with the PBE functional and then I applied the mBJ potential to get a better band gap and density of states. This simulation ran without problems. Then, I decided to simulate a supercell of Ga2O3 with size 1x3x2 and changing one of the

[Wien] Fwd: LAPW0 error using mBJ potential

Dear Sirs, I did a simulation using a simple cell of Ga2O3 with the PBE functional and then I applied the mBJ potential to get a better band gap and density of states. This simulation ran without problems. Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of the Ga atoms

Re: [Wien] LAPW0 error using mBJ potential

ETA) with both PBE and mBJ, and to see which method > is the closest to experiment (if available). > > On Wednesday 2017-04-19 17:19, Marcelo Barbosa wrote: > >> Date: Wed, 19 Apr 2017 17:19:35 >> From: Marcelo Barbosa <marcelo.b.barb...@gmail.com> >&

Re: [Wien] LAPW0 error using mBJ potential

16 Apr 2017, at 08:16, t...@theochem.tuwien.ac.at wrote: > > Hi, > > Are the files case.r2v and case.vrespsum ok (are they not > emtpy or do not contain NaN)? > > FT > > On Friday 2017-04-14 13:44, Marcelo Barbosa wrote: > >> Date: Fri, 14 Apr 2017 13:44:03 &

[Wien] PBE vs mBJ

Dear Sirs, I’m interested in simulating the EFG at impurity sites in wide band gap semiconductors and their impact in the density of states. I’ve been using the PBE functional to optimize the structure but then I used to mBJ potential to get a better band gap and density of states. However, the

Re: [Wien] PBE vs mBJ

So, in a publication this would justify to consider the EFG > from PBE instead of mBJ. > > FT > > On Friday 2017-07-21 16:45, Marcelo Barbosa wrote: > >> Date: Fri, 21 Jul 2017 16:45:21 >> From: Marcelo Barbosa <marcelo.b.barb...@gmail.com> >> Reply-To: A

[Wien] DOS grid and Gauss broadening

Dear Sirs, During the DOS calculation, the integration of the curve is automatically written in the case.outputt file. When one is interested in the integral of a specific energy interval, the smaller the DE in case.int, the more accurate the energy interval will be (and so the better the

[Wien] Primitive Brillouin zone of Monoclinic base-centered structure

Dear Sirs, I’m trying to get the Brillouin zone and high-symmetry points of Ga2O3, which has a monoclinic base-centered lattice. However, after plotting it using XCrysDen, one of the vectors (b*) doesn’t go through the center of any plane in the Brillouin zone (see figure in attachment). Since

Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

gt; ] likely contains a > transformation (rotation matrix) that you could use, but I don't know what > volume or page it would be on. Maybe it is in "Part 5. Transformations in > crystallography" of Volume A [ http://it.iucr.org/Ab/contents/ > <http://it.iucr.org/Ab/conte

Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

and gamma. That way you can select > k-points and use the for C2/m structure. > > On Fri, Sep 22, 2017 at 4:00 AM, Marcelo Barbosa <marcelo.b.barb...@gmail.com > <mailto:marcelo.b.barb...@gmail.com>> wrote: > Dear Sirs, > > I’m trying to get the Brillouin zone

Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

. That way you can select > k-points and use the for C2/m structure. > > On Fri, Sep 22, 2017 at 4:00 AM, Marcelo Barbosa <marcelo.b.barb...@gmail.com > <mailto:marcelo.b.barb...@gmail.com>> wrote: > Dear Sirs, > > I’m trying to get the Brillouin zone and high-symme

[Wien] Effective mass calculation

Dear Sirs, I’m having some trouble calculating the effective mass using the results from the band structure, so I’m going to explain the procedure that I tried. First I compared the band structure with previous simulations and experimental results and it is correct. Looking into the file

[Wien] Charged cells using hybrid functionals

Dear Sirs, I’m trying to calculate a charged cell using hybrid functionals but the following error shows up: "Charged cell and SWITCH3 not possible” Looking at the mailing list archive, I only found this link from 2013 about this subject

Re: [Wien] Band structure calculations using WIENncm code

Hi I’m sorry, I misread the email and didn’t notice that you were asking for band structure calculations using WIENncm and not WIEN2k, my bad… I’ve never used it, therefore only one of the experts can help you with that. Cheers, Marcelo > On 30 Jan 2018, at 21:29, Majid Yazdani

Re: [Wien] Band structure calculations using WIENncm code

See this video from one of the WIEN2k lectures given by Prof. Blaha https://www.youtube.com/watch?v=_2O38qvabZo He follows step-by-step the example of TiC that is in the user’s guide, including the calculation of the band structure. This helped me

Re: [Wien] Charged cells using hybrid functionals

lls is > still not possible. > > On 1/11/2018 12:08 AM, Marcelo Barbosa wrote: >> Dear Sirs, >> >> I’m trying to calculate a charged cell using hybrid functionals but the >> following error shows up: >> >> "Charged cell and SWITCH3 not possible” >

Re: [Wien] Charged cells using hybrid functionals

ngström) you will have relevant results. > Cheers > > Xavier > > Le 24/01/2018 à 04:27, Marcelo Barbosa a écrit : >> Dear Gavin, >> >> Thank you very much for your answer. >> >> Since hybrid functional calculations for charged cells is still not >

Re: [Wien] Charged cells using hybrid functionals

a fix very soon. > > The decomposition of E-tot into kinetic, coulomb and xc Energy (switch KXC) > will still not be possible, but we can enable charged cells for hybrids or > mBJ calculations. > > Regards > > On 01/24/2018 04:27 AM, Marcelo Barbosa wrote: >> Dear Gavin, >

[Wien] Spin-polarized DOS for dopants in non-magnetic materials

Dear all, I’m calculating the DOS for dopants in semiconductors to get the corresponding impurity bands. I’m dealing with non-magnetic materials and non-magnetic dopants, so I would assume that no spin-polarization was needed. However, in some cases when substituting an atom for a dopant with

Re: [Wien] Formation energy of impurity charge states

> You may do this by selecting an appropriate atom centered plane (with > reasonable width) and then setting npy = 1 in case.in5 before running lapw5. > See section 8.13.3 of the userguide for more details. > > Best Regards, > > Alay > > On Thu, Apr 4, 2019 at 5:40 PM

Re: [Wien] Formation energy of impurity charge states

you should be looking for are in case.rho_onedim > > On Thu, Apr 11, 2019 at 12:09 PM Marcelo Barbosa <mailto:marcelo.b.barb...@gmail.com>> wrote: > Dear Alay, > > Thank you very much for your help! > > I am able to use your method to select the appropriate plane

Re: [Wien] Formation energy of impurity charge states

efect. This gives you the relevant > energy axis shift. > > Then you have to make whatever correction you trustwhich is not a trivial > issue. > > On Thu, Apr 11, 2019 at 11:34 AM Marcelo Barbosa <mailto:marcelo.b.barb...@gmail.com>> wrote: > Thank you very much

Re: [Wien] Formation energy of impurity charge states

icitious Fermi level somewhere to the > defect after aligning the absolute energy offset. > > On Tue, Apr 23, 2019 at 10:37 AM Marcelo Barbosa > wrote: >> >> Dear Prof Laurence, >> >> You say that Wien2k does not attempt to do any of the charged cell >>

Re: [Wien] Formation energy of impurity charge states

aper by Pantelides in PRL (with some later comments > by others) where he disagrees with the conventional approach. I do not know > who is right. > > On Fri, Apr 12, 2019 at 12:34 PM Marcelo Barbosa <mailto:marcelo.b.barb...@gmail.com>> wrote: > Dear Prof Laurence, > &