[Wien] mbj and so

[Parker, David S.]

Sahra, the easiest thing to do is to use initso.  Magnetization direction doesn't matter for a non-spin-polarized calculation, and the prompts after initso are to do things like, turn so off for certain atoms, which you don't need to do. All the nest, David Parker

From: Sahra Sahraii <sahraii1900 at yahoo.com<mailto:sahraii1900 at yahoo.com>>
Reply-To: A users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Date: Thursday, January 10, 2013 1:15 PM
To: A users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Subject: [Wien] mbj and so


Dear WIEN2k users

I am running wien2k_12, I am trying  So calculation first time using InSb crystal . I face  some problems when I want to perform the so calculations :
1- I don,t know how should I edit the Insb. inso for the system that is not a spinpolarized system.
WFFIL
 4  1  0                      llmax,ipr,kpot
 -10.0000   1.50000           emin,emax (output energy window)
   0.  0.  1.                 direction of magnetization (lattice vectors)
 NX                           number of atoms for which RLO is added
 NX1   -4.97      0.0005      atom number,e-lo,de (case.in1), repeat NX times
 0 0 0 0 0                    number of atoms for which SO is switch off; atoms

                                                                                                                                                           for InSb crystal in line 4,5 and 6. What are the direction of magnetization, NX and NX1



2- I want to calculate the band gap of this compound using modified Beck-Johnson potential (mbj) , so I  want to perform mbj calculations with so, but I do not know how should I do that, for performing  the calculations of band gap using mbj potential I  use the following steps:

1-      Running regular initialization and scf

2-      Creating. Inm_vresp

3-      Editing InSb. In0 and setting  R2V option.

4-      Running  one more scf cycle .

5-      Savinge the calculation.

6-      Editing theInSb.in0 and changing the functional to option indxc=28

7-
 Copying the InSb. In0 InSb. In0_grr and changing indxc in Insb. In0_grr to 50.

8-      Running another scf cycle.


On the other hand for doing so calculations, after generating the structure file and initializing, I run a scf cycle with SO option, but I don,t know  what should I do when I want to run a scf cycle with so option and mbj potential.
best regards
sahraii