Re: [Wien] Spin densities in up and down cases

----- > *From:* Wien on behalf of > pachineela rambabu > *Sent:* Saturday, April 18, 2020 3:21 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Spin densities in up and down cases > > Dear Tran, thank you very much for the reply. I want to find the spin

Re: [Wien] Spin densities in up and down cases

sities. > > But without knowing what you want to do, we can not help you more. > > > -- > *From:* Wien on behalf of > pachineela rambabu > *Sent:* Saturday, April 18, 2020 3:02 PM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien]

[Wien] Spin densities in up and down cases

Dear wien2k, I want to get spin up and down density files from wien2k. How to get them. Thanks, ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

Re: [Wien] Reg: How to change the Oxidation state of an element in a compound

a typo; Ca 3+ is impossible in compounds. > > _ > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Tue, Jul 17, 2018, 3:52 AM pac

Re: [Wien] Reg: How to change the Oxidation state of an element in a compound

, Jul 17, 2018 at 1:10 PM, Víctor Luaña Cabal < vic...@fluor.quimica.uniovi.es> wrote: > * pachineela rambabu [2018-07-17 09:35:49 +0530]: > > Dear Users, > > I am working on CaCdGe compound. I want to do the > > calculation with Ca in 2+ and 3+ oxidation

[Wien] Reg: How to change the Oxidation state of an element in a compound

Dear Users, I am working on CaCdGe compound. I want to do the calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from Wien2k. thanks, -- *P. Rambabu* PhD Scholor Physics, IIT Hyderabad Mobile: 9074508220. ___ Wien mailing

Re: [Wien] How to approximate the <I^2> value from wien2K

ien.ac.narkive.com/ > ffod74Mc/calculation-of-electron-phonon-coupling-constant ]. > > > On 2/27/2018 3:54 AM, pachineela rambabu wrote: > > Dear Wien2k, the electron-phonon coupling can be calculated by using the > formula > > *Lambda=(Eta)/(m<w^2>)*, Here Eta is Ho

[Wien] How to approximate the <I^2> value from wien2K

Dear Wien2k, the electron-phonon coupling can be calculated by using the formula *Lambda=(Eta)/(m)*, Here Eta is Hopefield parameter and can be written as *Eta= N(Ef)**, Here N(Ef) is total density of states and is the square of electron-phonon matrix element over fermi surface.

Re: [Wien] problem while running "x w2w" command

iles [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html > ]. > On 12/6/2017 3:58 AM, pachineela rambabu wrote: > > While running "x w2w" command, I encountered following error: > > forrtl: severe (174): SIGSEGV, segmentation fault occurred >

[Wien] problem while running "x w2w" command

While running "x w2w" command, I encountered following error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source w2wc 004EC771 Unknown Unknown Unknown w2wc

[Wien] Error while executing "x wplot -wf 1" command for wannier functions for GaAs

Dear Wien2k users, I am getting the following error while running the above command for wannier functions. Please tell me where I am wrong. forrtl: severe (39): error during read, unit 32, file /home/ramu/Rambabu/WIEN/GaAs/WANN/WANN.chk Image PC