The ABINIT Users Mailing List ( CLOSED )

["Zhenhua Zeng" <myid520@163.com>]

You seem not use so_psp flag. It is absolutely important flag for s-o 
coupling calculations.
Of course, if the s-o coupling has been inluded in Pseudopotential during the 
generating,
you can depend on the default value (so_psp =1), otherwise you must give it a 
value clearly. 

Best Wishes                      
Zhenhua Zeng

-------------------------------------------------------------
From：wei cheng
sent:：2009-04-21 01:39:18
To：forum
Subject：[abinit-forum] spin-orbit 16 ge

>
>Hi,
>
>I tried to calculate the band structures for 16 Ge atom supercell.
>
>I want to include spin-orbit coupling effect.
>
>Please see the following.
>Is the input correct?
>
>ndtset 2
>nspinor 2
>
>nband 96
>
>
>kptopt1 1          # Option for the automatic generation of k points,
>nshiftk1 1
>shiftk1  0.0 0.0 0.0  # These shifts will be the same for all grids
>ngkpt1  8 8 4  
>prtden1  1         # Print the density, for use by dataset 2
>toldfe1  1.0d-6
>
>iscf2    -2
>getden2  -1
>kptopt2  -3
>ndivk2   52 60 42      # 10, 12 and 17 divisions of the 3 segments, delimited
>kptbounds2  0.5  0.5  0.25 # L point
>            0.0  0.0  0.0 # Gamma point
>            0.5  0.0  0.0 # X point
>            0.5  0.5  0.5 # Gamma point in another cell.
>tolwfr2  1.0d-12
>enunit2  1             # Will output the eigenenergies in eV 
>#Definition of the unit cell
>acell  2*10.906645960 21.813291920  
>rprim  1.0  0.0  0.0
>       0.0  1.0  0.0   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1
>       0.0  0.0  1.0   # that is, the default.
>
>natom 16 
>ntypat 1
>znucl 32
>typat 1 1 1 1  1 1 1 1  1 1 1 1  1 1 1 1
>xred              # This keyword indicate that the location of the atoms
>   0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
>   1/2  0.0  1/4
>   0.0  1/2  1/4
>   1/2  1/2  0.0
>   1/4  1/4  1/8
>   3/4  1/4  3/8
>   1/4  3/4  3/8
>   3/4  3/4  1/8
>   0.0  0.0  1/2
>   1/2  0.0  3/4
>   0.0  1/2  3/4
>   1/2  1/2  1/2
>   1/4  1/4  5/8
>   3/4  1/4  7/8
>   1/4  3/4  7/8
>   3/4  3/4  5/8
>
>ecut 15.0         # Maximal kinetic energy cut-off, in Hartree
>nstep 100          # Maximal number of SCF cycles
>diemac 16.0       # Although this is not mandatory, it is worth to
>chkprim 0
>