[Wien] Output Coulomb potential

Dear staff: The purpose of my calculations is to get quantity coulomb potential of a certain system and I've already get the result. But I'm confused with the component of coulomb potential, is the contribution of core electron also counted in or just the valence electrons are calculated?

[Wien] Fwd:

Dear Wien2k designers and users, I want to get the wave function in detail,i.e coeffeients like Alm Blm,including radical wave function.However,I do not understand the radwf file.The file looks like: 1 781 0.05 0.0168235428 2.50 0 0.4516540749E-03

[Wien] Alm(spin up) and Alm(spin down) from the lapw2+SOC

Dear Wien2k designers and users, I want to get the wave function in detail,i.e coeffeients like Alm Blm. When the SOC effects were included in the calculations, I can't diff the up part from the down part. Here is the question: how can I get Alm(spin up) and Alm(spin down) from the

[Wien] Alm(spin up) and Alm(spin down) from the lapw2+SOC

Dear Wien2k designers and users, I want to get the wave function in detail,i.e coeffeients like Alm Blm. When the SOC effects were included in the calculations, I can't diff the up part from the down part. Here is the question: how can I get Alm(spin up) and Alm(spin down) from the

[Wien] Fwd:

It has well-defined up and dn component, the problem is how can I get the exact value of up and dn component individually after running run of x lapw2 -so -up -alm. Thank you very much! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Fwd:

angular momentum J? 2014-11-20 15:58 GMT+08:00 Peter Blaha pbl...@theochem.tuwien.ac.at: Then you get the up component. and after x lapw2 -so -dn -alm you get the dn component. On 11/20/2014 08:14 AM, huimei liu wrote: It has well-defined up and dn component, the problem is how can I get

Re: [Wien] Fwd:

this part. On 11/20/2014 09:07 AM, huimei liu wrote: However I keep getting this error information ** Error in Parallel LAPWSO when performing x lapw2 -so -dn -alm. But x lapw2 -so -up -alm went al fine. So I keep wondering when +SO, the basis wavefuction is a mixture of up and down compoent

[Wien] Fwd:

Dear Wien2k designers and users, I want to calculate the spin direction of some special kpoints such as :Gamma (0 0 0). Since I already get the coeffeients like Alm Blm. Can I just perform *ψ*|σ|*ψ* to evaluate the spin direction using Alm instead of both of Alm and Blm? Or can you tell

[Wien] To calculate the spin compoent using wavefuction

Dear Wien2k designers and users, I want to calculate the spin direction of some special kpoints such as :Gamma (0 0 0). Since I already get the coeffeients like Alm Blm. Can I just perform *ψ*|σ|*ψ* to evaluate the spin direction using Alm instead of both of Alm and Blm? Or can you tell

[Wien] Fwd:

Dears all: Recently I have calculated density matrix for bcc-iron using WIEN2k. In case.dmatup for atom 1 and l=2, there should be a 5 by 5 matrix, with m labelling the column and row. As I know, there should not be nondiagonal element for when we integrate the density matrix within the atomic