[Pw_forum] wannier function fo WanT code

Dear all, I would like to set wannier functions and centers for phosphorene To run for WanT code. How can I set them? I know about orbitals near Fermi level, but I don't know how can I select the best orbitals and centers? Regards, M. Pashangpour IIAU, Tehran,Iran.

Re: [Pw_forum] Wannier function

Dear Mansoureh, the conductor.x exectuable of WanT can perform the eigenchannel analysis of the transmittance but doesn't print anylonger the orbital-resolved contribution to the transmittance. In case, it is not too difficult to extract the information from the code: eg, around line 506 of

[Pw_forum] Wannier function

Dear all I would like find s, px, py and pz contribution in I-V curve for a system, separately. How can I set wannier function in WanT code? Regards Mansoureh Pashangpour IIAU Tehran,Iran Sent from my iPhone ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] Wannier Function

dear quantum espresso users how to plot and show Wannier Functions in two or three atoms by xcrysden at the same time. thanks in advance for your help. somayeh fotoohi PHD student -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] wannier function

Yes it should. To be more precise, your kpoints in case.nnkp case.win and case.nscf.in should be the same. 2010/12/28 wumindt2 > Dear All, > > I met a problem with the wannier calculation. > Shall the kpoint mesh in the wannier calculation input *.win file be the > same > with the kpoint mesh

[Pw_forum] wannier function

Dear All, I met a problem with the wannier calculation. Shall the kpoint mesh in the wannier calculation input *.win file be the same with the kpoint mesh in the nscf calculation ? Thanks for any help! Min Wu 2010-12-28 -- next part -- An HTML attachment was scrubbed...

[Pw_forum] wannier function

Dear all, I tested the example of wannier90.x and have a problem here. For the Si calculation (example11), we need to include the 4 highest valence bands and the 4 lowest conduction bands to make a sp3 projection on Si atoms. However, in the case of Silane (example07), we only need all the 4

[Pw_forum] wannier function

Dear Min Wu, you need, at a minimum, to mix 4 bands for each silicon atom, to get 4 sp3 hybrids for each silicon atom. In the first case, you have two silicon atoms per unit cell; in the second case, one. nicola On 12/9/10 11:16 PM, wumindt2 wrote: > Dear

[Pw_forum] wannier function

Dear All, I'm a rookie on wannier90, and now I met a problem when i tried to test the example of Si. In the cell of Si, there are 2 inequivalent Si atoms. But in the wannier function plot with two different projections, the wannier function only located on one of the Si atoms. In the

[Pw_forum] wannier function

Dearl all, I met an error when i try to calculate the wannier function of Si. The error is "Exiting... param_get_projection: too many projections defined". What's the reason of this error? The input wannier.win file is shown below: "num_bands= 12 num_iter = 100

[Pw_forum] wannier function

ano Baroni >Reply-To: >To: wumindt2 ,PWSCF Forum >Subject: Re: [Pw_forum] wannier function >Date: Fri, 26 Nov 2010 08:18:48 +0530 > Not sure i understand what you mean, but the "unoccupied charge density" (i.e. the sum of the squared moduli of the unoccupied orbitals is in

[Pw_forum] wannier function

Not sure i understand what you mean, but the "unoccupied charge density" (i.e. the sum of the squared moduli of the unoccupied orbitals is infinite, for whatever reason you may need it). Or you rather mean the squared modulus of a specific Wannier function obtained from specific energy bands

[Pw_forum] wannier function

Dear All, I have a problem using the wannier90.x. Does the wannier90.x can plot the wannier function above the fermi level, i.e. the unocuppied charge density? Thanks! Min Wu 2010-11-25 -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] wannier function

Thanks. BTW, can wannier90.x run with MPI support? And can it plot the wannier function of supercell structure with a defect? Cheers, Min Wu 2010-11-22 >From: Jan Felix Binder >Reply-To: >To: wumindt2 , PWSCF Forum >Subject: Re: [Pw_forum] wannier function >Date: Tue, 23 No

[Pw_forum] wannier function

nd can it plot the wannier > function > of supercell structure with a defect? > > Cheers, > > Min Wu > 2010-11-22 > > >From: Jan Felix Binder > >Reply-To: > >To: wumindt2 , PWSCF Forum > >Subject: Re: [Pw_forum] wannier function > >Dat

[Pw_forum] wannier function

You should compile it individually. But you should use the same compiler. wumindt2 wrote: > Dearl All, > > To incorporate wannier90 into PWSCF-4.2.1, do we need to copy > pw2wannier90.f90 and wannier.f90 > from wannier90 to PWSCF directory, and recompile the PWSCF, or just > compile PWSCF and

[Pw_forum] wannier function

Dearl All, To incorporate wannier90 into PWSCF-4.2.1, do we need to copy pw2wannier90.f90 and wannier.f90 from wannier90 to PWSCF directory, and recompile the PWSCF, or just compile PWSCF and wannier90 individually? Thanks for any help. With Best regards, Min Wu 2010-11-22 --

[Pw_forum] wannier function

Dear All QE user, I want to plot the localized wannier function of SiO2. In the QE user's guide, there are three wannier-related utilities. 1. "poor man wannier" code pmw.x. Is this only used in LDA+U calculation ? Besides, there isn't any discription of the parameters of this code. 2.

[Pw_forum] wannier function

Wannier90. Nicola - Original message - > Dear All QE user, > > I want to plot the localized wannier function of SiO2. In the QE user's > guide, there are three wannier-related utilities. 1. "poor man wannier" > code pmw.x. Is this only used in LDA+U calculation ? Besides, there > isn't