[Wien] Fwd: Energy bands with SO

[alpa dashora]

Dear Wien2k users and Dr. Gerhard,

Thank you for your quick reply,
I have followed all the steps of initso_lapw and than run_lapw -so
I got convergence without any error.

Than I have followed the steps using w2web for energy bands.

Is it the correct way to include SO in calculation?

Thank you in advance.

On Mon, Aug 8, 2011 at 11:11 PM, Gerhard Fecher <fecher at uni-mainz.de> wrote:

> did you do all steps from w2web ?
>
> seems you did not call lapwso
>
> my suggestion use w2web and follow it strictly
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at]&quot; im Auftrag von &quot;alpa
> dashora [dashoralpa at gmail.com]
> Gesendet: Dienstag, 9. August 2011 07:28
> Bis: Wien at zeus.theochem.tuwien.ac.at
> Betreff: [Wien] Fwd: Energy bands with SO
>
> Dear Wien2k Users,
>
> I am trying to perform the band structure calculation of LiAuSe with and
> without spin orbital coupling. I have included spin orbital coupling for Au
> and Se atoms in case.inso and case.inorb files. I got the convergence. The
> total energy reduces after SO.
> Without SO: Total Energy= -85935.836283 Ry
> With SO: Total Energy=-85935.864070 Ry
> The energy bands for LiAuSe with SO, does not change.
>
> After convergence, I have followed the following steps:
>
> X lapw1 –band –orb
> X spaghetti –so
>
> The energy bands are similar to without SO energy bands. I am unable to
> reproduce the published results (PRL 106, 156402 (2011)).
>
> I am also inclosing herewith the case.struct and case.scf files. The
> structure of other input files are as follows:
>
> Case.in1
>  WFFIL        (WFPRI, SUPWF)
>
>  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>
>  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>
>  0    0.30      0.000 CONT 1
>
>  0   -3.49      0.005 STOP 1
>
>  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>
>  1    0.30      0.000 CONT 1
>
>  1   -3.77      0.005 STOP 1
>
>  2    0.30      0.010 CONT 1
>
>  0    0.30      0.000 CONT 1
>
>  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>
>  2    0.30      0.000 CONT 1
>
>  2   -3.57      0.005 STOP 1
>
>  0   -1.01      0.010 CONT 1
>
>  0    0.30      0.000 CONT 1
>
>  1    0.30      0.000 CONT 1
>
> K-VECTORS FROM UNIT:4   -9.0       2.0      emin/emax window
>
> Case.inso
>
>
> WFFIL
>
>  4  1  0                      llmax,ipr,kpot
>
>  -10.0000   1.50000           emin,emax (output energy window)
>
>   0.  0.  1.             direction of magnetization (lattice vectors)
>
>  2                        number of atoms for which RLO is added
>
>  2   -3.77      0.005 STOP  tom number,e-lo,de (case.in1), repeat NX times
>
>  3    0.30      0.000 CONT
>
>  1 1                     number of atoms for which SO is switch off; atoms
>
>  Case.inorb:
>
>
>  1  2  1                     nmod, natorb, ipr
>
> PRATT  1.0                    BROYD/PRATT, mixing
>
>  2 1 1                           iatom nlorb, lorb
>
>  3 1 1                         iatom nlorb, lorb
>
>  1                              nsic 0..AFM, 1..SIC, 2..HFM
>
>   0.50 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
>
>   0.5  0.00
>
> Please suggest me the correct steps to reproduce the published results.
>
> Thank you in advance,
> --
> Alpa Dashora
>
>
>
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>



-- 
Alpa Dashora
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