[Wien] Fwd: Energy bands with SO

[Gerhard Fecher]

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]" im Auftrag von "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