Re: [Wien] Need help in knowing the way for controlling the strength of SOC in calculations.

No, there is no way to reduce the SO effect by an input parameter. Of course you can modify SRC_lapwso and recompile. The speed of light is defined in modules.F, where it is set as a parameter. modules.F: REAL*8,PARAMETER :: CLIGHT=137.0359895D0 You can change it there and recompile.

Re: [Wien] Need help for purchasing hardware

At the end, only a benchmark can tell. These are a bit older processors, but they have the advantage of 4 memory channels (instead of 2). Since we know that when all cores are used, the speed is limited by the memory, it could well be that they are faster in these cases (and usually, due to

Re: [Wien] Need help for purchasing hardware

lapw1 benchmarks (autocorrect) -- Professor Laurence Marks 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-Györgyi On Sun, Sep 26, 2021,

Re: [Wien] Need help for purchasing hardware

Can you ask your vendor to benchmark the speed, e.g. using the laptop benchmarks? That is great most accurate method. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen,

Re: [Wien] Need help for purchasing hardware

I'd go for a 8 core processor of the 11. generation like I9--11900K or I7-11700K which support already the faster DDR4-3200 RAM. I'd also configure 64 GB RAM and besides the SSD an additional 2TB disk (7/24 duty - i.e. made for continous use). Am 26.09.2021 um 10:12 schrieb SANDEEP ARORA:

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

Thanks a lot Prof. Laurence Mark  and Delamora.I will study more and report back if there is any problem. With kind regards. Lawal On Monday, April 29, 2019, 1:27:18 AM GMT+8, Laurence Marks wrote: To generate such a superstructure you need to work out (aided by experiment) the

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

To generate such a superstructure you need to work out (aided by experiment) the relevant epitaxial relationship between the two, then create the appropriate nxm 2D semicoherent interface and extend in the third direction to a periodic structure. This is a complex problem in bicrystallography. If

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

I suppose that you have TiO2 rutile, and ZnO rocksalt, so what do you mean by one layer? Also, they have very different unit cell parameters TiO2; 4.57, 4.57, 2.93, ZnO; 3.81, so how can you put them one on top of the other? Let me rewrite the question. We want

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

Thanks a lot Prof. Delamora for your reply. Let me rewrite the question. We want to make a heterostructure of TiO2/ZnO, just two layers for now. Your response is highly appreciated. Kind regards Lawal On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora wrote: #yiv7308072348 P

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

Dear Developers and Users, I need your help to generate unit cell of a semiconductor structure of two layers of different materials. Any hint is highly appreciated. Your question is not clear... There are many possibilities Do you want to put two layers?

Re: [Wien] Need help to generate C2/c (#15) structure in Wien2K

cif2struct is most likely ok, but since you did not send cif and struct files, nobody can check it. Yes, for C2/c cif2struct will interchange Y-Z; don't worry. Wien2k supports only one of the many equivalent settings. On 2/26/19 8:15 AM, Enamul Haque wrote: Dear Dr. Peter Blaha (sir) and

Re: [Wien] Need help to set k-points

One of the best approach is to do a SCF calculation for a small number of k-points and then increase gradually this number. Then you plot the total energy as a function of the number of k-points and you will choose the smallest number giving rise to a good convergency. Ideally you should do

Re: [Wien] Need help to set k-points

The number of k-points depends on your structure. Please have a look at the FAQs: http://susi.theochem.tuwien.ac.at/reg_user/faq/kgen.html Am 01/02/2017 um 12:09 schrieb GM RAI: Dear Wien2k User, How can we select number of k-points for best convergence? Regards -- Dr. G. Murtaza

Re: [Wien] need help

Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Rishi Singh [rishising...@gmail.com] Gesendet: Dienstag, 26. April 2016 04:23 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] need help Thank u Dr Bhamu. I want to kno

Re: [Wien] Need Help

My comments about that error can be found at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11759.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10967.html On 4/29/2016 2:59 AM, Fecher, Gerhard wrote: I guess no one is able to guess what is in your

Re: [Wien] Need Help

I guess no one is able to guess what is in your input files Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H.

Re: [Wien] need help

> and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at > [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Rishi Singh > [rishising...@gmail.com] > Gesendet

Re: [Wien] need help

etreff: Re: [Wien] need help Thank u Dr Bhamu. I want to know mostly about lower three points. Kind regard Dr rishi On 4/25/16, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear Rishi > > I dont know about below input but at the top: > 0.38314 (it if fermi energy from case

Re: [Wien] need help

Thank u Dr Bhamu. I want to know mostly about lower three points. Kind regard Dr rishi On 4/25/16, Dr. K. C. Bhamu wrote: > Dear Rishi > > I dont know about below input but at the top: > 0.38314 (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0 > (unchanged)

Re: [Wien] need help

Dear Rishi I dont know about below input but at the top: 0.38314 (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0 (unchanged) 120.0 (number of valence electrons from case.scf file) Sincerely Bhamu Dr. K. C. Bhamu (UGC-Dr. D. S.

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

I wonder what is the k-mesh in the supercell that you use to get the path after unfolding? Also, fold2Bloch will bring the k-points after unfolding in the range (-0.5, 0.5]. > (1/4 1/2 3/4) W This cannot be found in the output since 3/4 > 0.5 > (0 1/2 1/2) X > (-1/4 1/2 1/4) W This should

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

I sent the figure to your e-mail that includes what I'm saying. My structure is 2:2:2. I can get the band structure from G to L or G to X. I set the vector (0 0 -1/2) (0 0 0) (0 0 1/2) (1/2 1/2 0) (-1/2 -1/2 0) But, I can't get the band structure from W to L or W to X with

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

Am I understand correctly that you expect the K point (0 0 0.5) to transform into (-0.375 0 0.375) after unfolding? What is the size of the supercell? Oleg > On Feb 1, 2016, at 10:32, Yongbeom Cho wrote: > > Dear all, > > I want to unfold the bandstructure from K to K' in

Re: [Wien] need help

Resp. Gavin Abo Thanks sir for the reply, I got the point. Regards Sikander On Thu, Jan 21, 2016 at 1:02 AM, Gavin Abo wrote: > If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated, > and the experimental conductivity, rho_experimental, you could use the

Re: [Wien] need help

This recipe should be taken with caution though. It effectively relies on a single band picture of transport. In reality, relaxation times can (and typically are) different for different bands crossing the Fermi level. The plasma frequencies for individual bands should then be weighted with

Re: [Wien] need help

Resp. Karel Vyborny Thanks sir for the reply, Regards Sikander On Thu, Jan 21, 2016 at 2:16 AM, sikander Azam wrote: > Resp. Gavin Abo > Thanks sir for the reply, I got the point. > Regards > Sikander > > On Thu, Jan 21, 2016 at 1:02 AM, Gavin Abo

Re: [Wien] need help

If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated, and the experimental conductivity, rho_experimental, you could use the equation given in the "How can I calculate the conductivity" in the "1.3 Frequently Asked Question" section of the BoltzTraP UserGuide to estimate

Re: [Wien] Need help ; Calculating effective mass with fold2Bloch

Thanks for bringing this issue up. I made modifications to the MATLAB script that plots the unfolded band structure. It contains now a variable FOLDS = [1 2 3] that represents an arbitrary multiplicity selected when constructing a supercell. The updated script is located at

Re: [Wien] Need help ; LDA+U for Ge

It does NOT make sense to apply U to delocalized Ge s and p states. Some people have used it for the low lying Ge 3d states, but I doubt that this is the proper way to do a calculation. Am 08.01.2016 um 16:29 schrieb Yongbeom Cho: Hi, all I have some questions about the orbital dependent

Re: [Wien] Need help ; LDA+U for Ge

you may try reproducing the NiO results by Novak madsen...use userguide and the instructions together for the selection of patameters in calculation.. it should be possible... On 08-Jan-2016 9:00 pm, "Yongbeom Cho" wrote: > Hi, all > > I have some questions about the orbital

Re: [Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

See: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html On 10/26/2015 9:19 AM, sikander Azam wrote: Dear All Please help me that how to solve the following problem Error in LAPW2 'l2main' -

Re: [Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

Resp sir Gavin abo Thanks a lot sir. Regards Sikander On 26 Oct 2015 17:01, "Gavin Abo" wrote: > See: > > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html > > On

Re: [Wien] Need help; Supercell's folded band structure.

Hello Youngboem, it would be useful to include the band structure plots from your attempts. Otherwise it is hard to guess what went wrong. Also, before plotting, it will be helpful to look at a part of the output that contains the Bloch spectrum weights for the conduction band maximum and the

Re: [Wien] Need help; Supercell's folded band structure.

Clearly your solution isfold2bloch. If you don't like the plot, you have to modify this part yourself and make a different plot, but fold2bloch captures all the relevant physics which happens due to doping. Doping may lead to a "broadening" of bands when you introduce alloying (and

Re: [Wien] Need help - Installation steps for BoltzTraP

Hi Gavin Thank you, It helped and I am able to run Boltztrap, however I get factorization error. Even as I attempt with the highest possible K points, same error continues... Could you advice On Thu, Jan 22, 2015 at 2:26 PM, Gavin Abo gs...@crimson.ua.edu wrote: It does sound like a

Re: [Wien] Need help - Installation steps for BoltzTraP

It does sound like a problem with the setting of the environment. You should consult your operating system documentation on how to set the environment so that it can find the libblas.so.3gf on your system. Usually, that involves setting an environmental variable in .bashrc or setting a

Re: [Wien] Need help

Hi, Maybe. 34 atoms with WIEN2k is not a cheap calculation. To eventually speed up the calculation, you have to consider two things: 1) Are you not using parameters (e.g., size of basis set, k-mesh, etc.) which are set to values that are more than what you really need? I'm thinking about the

Re: [Wien] Need help

Hi Khan, Did you apply x patchsymm? All the best, Luis 2014-04-15 6:21 GMT-03:00 kalsoom Khan kkkhan.qu...@yahoo.com: Dear all I am making the supercell but when i doped an atom.. i get this problem ERROR: (multiplicity of atom 20 )*(number of

Re: [Wien] Need Help please

Look at page 117 of the UG: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf Usually, we don't need to care about Gmax since 12 is good enough in most cases. On Mon, 10 Mar 2014, kalsoom Khan wrote: Dear All Why we use Gmax=12 in our calculation, Please explain me what it means, (i.e. i

Re: [Wien] Need help

Dear Dr. H.A.Rahnamaye Aliabad, Thank you for your help. I did that, but still I am having issues. I was prompted to give x and y-offset scaling factors (in units of d12) The question is that I don't know what x and y-offset scaling factors are. If you can explain further I will be grateful.

Re: [Wien] Need help

Dear Lawal, You have to run in Terminal as a separate command. Yours, Rahnama   Dr. H.A.Rahnamaye Aliabad, Assistant Professor, Department of physics,Hakim Sabzevari University, Sabzevar,Iran Tel:+98-571-4003155 Fax:+98-571-4411161 Academic email:rahn...@hsu.ac.ir On Wednesday, January 8, 2014

Re: [Wien] Need help please

Dear Khan, Take a look on section 12 (Trouble Shooting) of the User's Guide. It will give you some hints on this problem. Good luck ! Luis 2013/11/7 kalsoom Khan kkkhan.qu...@yahoo.com Respected all I am runing the scf for mBJ but this give me the error x lapw1.error

Re: [Wien] Need help

You have a very nice explanation in the USERGUIDE at the LAPW1 section. RKMAX is the product between the smallest RMT in your case.struct file and KMAX (plane wave basis set). If you have a standard structure (without hydrogen atoms or small atoms) RKMAX = 7 is fine in general. If you have

Re: [Wien] need help on plotting band structure

Dear Gavin, thanks for your prompt reply, To make sure whether 3rd column is indicating the size/fatness of the bands, i create the case.insp with two different input configurations in line number # 11. (keeping all are same except line # 11) As specified in the case.insp file line number # 11,