dft_tools/doc/tutorials/svo_elk/elk.in

!Calculates the V t2g Wannier projectors, Wannier charge and Wannier DOS of SrVO3

!Example by Alyn D. N. James

tasks
 0
 805

ngridk
 12 12 12

sppath
  '../../../species/'

rgkmax
 7.0

avec
   7.260500000       0.000000000       0.000000000
   0.000000000       7.260500000       0.000000000
   0.000000000       0.000000000       7.260500000

atoms
   3                                    : nspecies
'Sr.in'                                 : spfname
   1                                    : natoms; atposl, bfcmt below
    0.50000000    0.50000000    0.50000000    0.00000000  0.00000000  0.00000000
'V.in'                                  : spfname
   1                                    : natoms; atposl, bfcmt below
    0.00000000    0.00000000    0.00000000    0.00000000  0.00000000  0.00000000
'O.in'                                  : spfname
   3                                    : natoms; atposl, bfcmt below
    0.50000000    0.00000000    0.00000000    0.00000000  0.00000000  0.00000000
    0.00000000    0.50000000    0.00000000    0.00000000  0.00000000  0.00000000
    0.00000000    0.00000000    0.50000000    0.00000000  0.00000000  0.00000000

wanproj		!projector flag
 1		!number of projectors - next 3 lines are repeated for each projector
 2 2 3		!species, l, reduced max lm (rlmmax) value
 7 8 9 		!the lm quanties which will be projected (vector length eq. rlmmax)
-0.055 0.07	![-1.5, 1.9] eV t2g correlated energy window
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			`!Calculates the V t2g Wannier projectors, Wannier charge and Wannier DOS of SrVO3`

			`!Example by Alyn D. N. James`

			`tasks`
			`0`
			`805`

			`ngridk`
			`12 12 12`

			`sppath`
			`'../../../species/'`

			`rgkmax`
			`7.0`

			`avec`
			`7.260500000 0.000000000 0.000000000`
			`0.000000000 7.260500000 0.000000000`
			`0.000000000 0.000000000 7.260500000`

			`atoms`
			`3 : nspecies`
			`'Sr.in' : spfname`
			`1 : natoms; atposl, bfcmt below`
			`0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000`
			`'V.in' : spfname`
			`1 : natoms; atposl, bfcmt below`
			`0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000`
			`'O.in' : spfname`
			`3 : natoms; atposl, bfcmt below`
			`0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000`
			`0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000`
			`0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000`

			`wanproj !projector flag`
			`1 !number of projectors - next 3 lines are repeated for each projector`
			`2 2 3 !species, l, reduced max lm (rlmmax) value`
			`7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax)`
			`-0.055 0.07 ![-1.5, 1.9] eV t2g correlated energy window`