dft_tools/test/python/elk/elk_convert/KPOINTS.OUT

    29 : nkpt; k-point, vkl, wkpt, nmat below
     1   0.000000000       0.000000000       0.000000000      0.1953125000E-02     979
     2  0.1250000000       0.000000000       0.000000000      0.1562500000E-01     943
     3  0.2500000000       0.000000000       0.000000000      0.1562500000E-01     937
     4  0.3750000000       0.000000000       0.000000000      0.1562500000E-01     936
     5  0.5000000000       0.000000000       0.000000000      0.7812500000E-02     942
     6  0.1250000000      0.1250000000       0.000000000      0.2343750000E-01     947
     7  0.2500000000      0.1250000000       0.000000000      0.4687500000E-01     935
     8  0.3750000000      0.1250000000       0.000000000      0.4687500000E-01     938
     9  0.5000000000      0.1250000000       0.000000000      0.4687500000E-01     935
    10  0.6250000000      0.1250000000       0.000000000      0.4687500000E-01     934
    11  0.7500000000      0.1250000000       0.000000000      0.4687500000E-01     946
    12  0.8750000000      0.1250000000       0.000000000      0.1171875000E-01     951
    13  0.2500000000      0.2500000000       0.000000000      0.2343750000E-01     929
    14  0.3750000000      0.2500000000       0.000000000      0.4687500000E-01     934
    15  0.5000000000      0.2500000000       0.000000000      0.4687500000E-01     932
    16  0.6250000000      0.2500000000       0.000000000      0.4687500000E-01     939
    17  0.7500000000      0.2500000000       0.000000000      0.1171875000E-01     943
    18  0.3750000000      0.3750000000       0.000000000      0.2343750000E-01     934
    19  0.5000000000      0.3750000000       0.000000000      0.4687500000E-01     923
    20  0.6250000000      0.3750000000       0.000000000      0.1171875000E-01     927
    21  0.5000000000      0.5000000000       0.000000000      0.5859375000E-02     916
    22  0.2500000000      0.2500000000      0.1250000000      0.4687500000E-01     944
    23  0.3750000000      0.2500000000      0.1250000000      0.9375000000E-01     929
    24  0.5000000000      0.2500000000      0.1250000000      0.4687500000E-01     934
    25  0.3750000000      0.3750000000      0.1250000000      0.4687500000E-01     931
    26  0.5000000000      0.3750000000      0.1250000000      0.9375000000E-01     934
    27  0.6250000000      0.3750000000      0.1250000000      0.4687500000E-01     924
    28  0.5000000000      0.5000000000      0.1250000000      0.2343750000E-01     928
    29  0.5000000000      0.5000000000      0.2500000000      0.1171875000E-01     902
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			`29 : nkpt; k-point, vkl, wkpt, nmat below`
			`1 0.000000000 0.000000000 0.000000000 0.1953125000E-02 979`
			`2 0.1250000000 0.000000000 0.000000000 0.1562500000E-01 943`
			`3 0.2500000000 0.000000000 0.000000000 0.1562500000E-01 937`
			`4 0.3750000000 0.000000000 0.000000000 0.1562500000E-01 936`
			`5 0.5000000000 0.000000000 0.000000000 0.7812500000E-02 942`
			`6 0.1250000000 0.1250000000 0.000000000 0.2343750000E-01 947`
			`7 0.2500000000 0.1250000000 0.000000000 0.4687500000E-01 935`
			`8 0.3750000000 0.1250000000 0.000000000 0.4687500000E-01 938`
			`9 0.5000000000 0.1250000000 0.000000000 0.4687500000E-01 935`
			`10 0.6250000000 0.1250000000 0.000000000 0.4687500000E-01 934`
			`11 0.7500000000 0.1250000000 0.000000000 0.4687500000E-01 946`
			`12 0.8750000000 0.1250000000 0.000000000 0.1171875000E-01 951`
			`13 0.2500000000 0.2500000000 0.000000000 0.2343750000E-01 929`
			`14 0.3750000000 0.2500000000 0.000000000 0.4687500000E-01 934`
			`15 0.5000000000 0.2500000000 0.000000000 0.4687500000E-01 932`
			`16 0.6250000000 0.2500000000 0.000000000 0.4687500000E-01 939`
			`17 0.7500000000 0.2500000000 0.000000000 0.1171875000E-01 943`
			`18 0.3750000000 0.3750000000 0.000000000 0.2343750000E-01 934`
			`19 0.5000000000 0.3750000000 0.000000000 0.4687500000E-01 923`
			`20 0.6250000000 0.3750000000 0.000000000 0.1171875000E-01 927`
			`21 0.5000000000 0.5000000000 0.000000000 0.5859375000E-02 916`
			`22 0.2500000000 0.2500000000 0.1250000000 0.4687500000E-01 944`
			`23 0.3750000000 0.2500000000 0.1250000000 0.9375000000E-01 929`
			`24 0.5000000000 0.2500000000 0.1250000000 0.4687500000E-01 934`
			`25 0.3750000000 0.3750000000 0.1250000000 0.4687500000E-01 931`
			`26 0.5000000000 0.3750000000 0.1250000000 0.9375000000E-01 934`
			`27 0.6250000000 0.3750000000 0.1250000000 0.4687500000E-01 924`
			`28 0.5000000000 0.5000000000 0.1250000000 0.2343750000E-01 928`
			`29 0.5000000000 0.5000000000 0.2500000000 0.1171875000E-01 902`