dft_tools/test/python/elk.in

! This example generates the spin-polarised Wannier projector outputs for Ba2YIrO6 
! Wannier Ir-d states

! Example by Alyn D. N. James

tasks
 0
 805

spinorb
 .true.

ngridk
 8 8 8

rgkmax
 7.0

!Path to Elk's species directory
sppath
  '../../../../../species/'

avec
   7.888832000       7.888832000       0.000000000    
   7.888832000      -7.888832000       0.000000000    
   7.888832000       0.000000000       7.888832000    

atoms
   4                                    : nspecies
'O.in'                                  : spfname
   6                                    : natoms; atposl, bfcmt below
    0.26449000    0.26449000    0.47102000    0.00000000  0.00000000  0.00000000
    0.73551000    0.73551000    0.52898000    0.00000000  0.00000000  0.00000000
    0.73551000    0.73551000    0.00000000    0.00000000  0.00000000  0.00000000
    0.26449000    0.26449000    0.00000000    0.00000000  0.00000000  0.00000000
    0.73551000    0.26449000    0.00000000    0.00000000  0.00000000  0.00000000
    0.26449000    0.73551000    0.00000000    0.00000000  0.00000000  0.00000000
'Ba.in'                                 : spfname
   2                                    : natoms; atposl, bfcmt below
    0.75000000    0.25000000    0.50000000    0.00000000  0.00000000  0.00000000
    0.25000000    0.75000000    0.50000000    0.00000000  0.00000000  0.00000000
'Ir.in'                                 : spfname
   1                                    : natoms; atposl, bfcmt below
    0.50000000    0.50000000    0.00000000    0.00000000  0.00000000  0.00000000
'Y.in'                                  : spfname
   1                                    : natoms; atposl, bfcmt below
    0.00000000    0.00000000    0.00000000    0.00000000  0.00000000  0.00000000

wanproj         !projector flag
 1              !number of projectors
 3 2 5          !species, l, lm submatrix size
 5 6 7 8 9      !the lm quanties which will be projected (vector length eq. rlmmax)
-0.045 0.1617   ![-1.22, 4] eV correlated energy window including the t2g+eg+Op.
Elk converter (#151) Adding Elk-TRIQS interface (first iteration) This interface reads in Elk's ground-state files / projectors generated by a specific Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS). The interface can perform charge-self consistent DFT+DMFT calculations using the aforementioned Elk code version, including spin orbit-coupling. Hence, this is the first open source interfaced DFT code to triqs with FCSC support. The commit includes detailed documentation and tutorials on how to use this interface. Moreover, further new post-processing routines are added for Fermi surface plots and spectral functions (A(w)) from the elk inputs. The interface was tested by A. James and A. Hampel. However, this is the first iteration of the interface and should be used with care. Please report all bugs. List of changes: --------------- - sumk.py: added cacluation of charge density correction for elk (dm_type='elk'). - sumk_dft_tools.py: added new post-processing functions to calculate the Fermi surface and A(w) from the Elk inputs. - documentation and tutorial files amended for this interface. - added python tests for the Elk converter. 2020-10-09 14:35:28 +02:00			`! This example generates the spin-polarised Wannier projector outputs for Ba2YIrO6`
			`! Wannier Ir-d states`

			`! Example by Alyn D. N. James`

			`tasks`
			`0`
			`805`

			`spinorb`
			`.true.`

			`ngridk`
			`8 8 8`

			`rgkmax`
			`7.0`

			`!Path to Elk's species directory`
			`sppath`
			`'../../../../../species/'`

			`avec`
			`7.888832000 7.888832000 0.000000000`
			`7.888832000 -7.888832000 0.000000000`
			`7.888832000 0.000000000 7.888832000`

			`atoms`
			`4 : nspecies`
			`'O.in' : spfname`
			`6 : natoms; atposl, bfcmt below`
			`0.26449000 0.26449000 0.47102000 0.00000000 0.00000000 0.00000000`
			`0.73551000 0.73551000 0.52898000 0.00000000 0.00000000 0.00000000`
			`0.73551000 0.73551000 0.00000000 0.00000000 0.00000000 0.00000000`
			`0.26449000 0.26449000 0.00000000 0.00000000 0.00000000 0.00000000`
			`0.73551000 0.26449000 0.00000000 0.00000000 0.00000000 0.00000000`
			`0.26449000 0.73551000 0.00000000 0.00000000 0.00000000 0.00000000`
			`'Ba.in' : spfname`
			`2 : natoms; atposl, bfcmt below`
			`0.75000000 0.25000000 0.50000000 0.00000000 0.00000000 0.00000000`
			`0.25000000 0.75000000 0.50000000 0.00000000 0.00000000 0.00000000`
			`'Ir.in' : spfname`
			`1 : natoms; atposl, bfcmt below`
			`0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000`
			`'Y.in' : spfname`
			`1 : natoms; atposl, bfcmt below`
			`0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000`

			`wanproj !projector flag`
			`1 !number of projectors`
			`3 2 5 !species, l, lm submatrix size`
			`5 6 7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax)`
			`-0.045 0.1617 ![-1.22, 4] eV correlated energy window including the t2g+eg+Op.`