Re: [Wien] initial projections for wien2wannier with spin orbital coupling

Hi Zhi, 1/ runsp_c_lapw –so is one way for spin-orbit coupling but non-spin-polarized case. Elias has also suggested the following way after faking the spin polarized calculation -- $ x w2w -so -up && x w2w -so -dn $ cp CASE.eig CASE.eigup $ cp CASE.eig CASE.eigdn $ x wannier90 -so Have you t

[Wien] initial projections for wien2wannier with spin orbital coupling

Dear All, I try to calculate the furface state of SmS with rock-salt structure by tight binding model calculation. I use the wien2wannier(V1.0) and wannier90 to calculate the hopping parameter of seven f-orbitals and five d-orbitals, two s-orbiatsl. Firtsly, I do a spin polarization calculatio

Re: [Wien] Electrical properties

Thank You very much 2014-12-11 16:36 GMT+00:00 mourad boujnah : > Dear Barhim, > > You can use the Boltztrap code to calculate the electrical properties. > you find attached the link of the code > http://www.icams.de/content/departments/ams/madsen/ams_madsen.html > best wishes > > 2014-12-11 16:1

Re: [Wien] Electrical properties

Dear Barhim, You can use the Boltztrap code to calculate the electrical properties. you find attached the link of the code http://www.icams.de/content/departments/ams/madsen/ams_madsen.html best wishes 2014-12-11 16:14 GMT+00:00 Brahim ABRAIME : > > Dear developpers and users > > Is there any way

[Wien] Electrical properties

Dear developpers and users Is there any way to calculate the electrical properties with Wien2K package Thank You -- *Cordialement*** *B.ABRAIME* *Master Physique Informatique* *LMPHE* *Faculté des sciences Rabat-Agdal* *Université Mohamed V-Agdal**

Re: [Wien] how to increase precision of calculations?

Hi, I had a look inside lapwso package and except a small redundancy in rlomain.F, see lines 84 to 89, bk(1)=bkrot(1)*br1(1,1)+bkrot(2)*br1(1,2)+bkrot(3)*br1(1,3) bk(2)=bkrot(1)*br1(2,1)+bkrot(2)*br1(2,2)+bkrot(3)*br1(2,3) bk(3)=bkrot(1)*br1(3