takayukimakino/OpenRepos · Datasets at Hugging Face

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# serial: JuKKR_v3.1-1949-g2a47b06b_intel_20260806150606
Screened Korringa-Kohn-Rostoker Electronic Structure Code
for Bulk and Interfaces
Juelich-Munich 2001 - 2021

Code version: v3.1-1949-g2a47b06b
Compile options: intel
serial number for files: JuKKR_v3.1-1949-g2a47b06b_intel_20260806150606
-------------------------------------------------------------------------------
* Inspecting run- and test-options *
Old style of run- and test-options found. Testing input:
Enable runoption 'use_qdos'
### WARNING ###: run- or testoption 'LMAX=2 ' not recognized.
Is there a typo?
### WARNING ###: run- or testoption ' NSPIN=' not recognized.
Is there a typo?
### WARNING ###: run- or testoption '1 NATY' not recognized.
Is there a typo?
### WARNING ###: run- or testoption 'P=2 ' not recognized.
Is there a typo?
-------------------------------------------------------------------------------
EXECUTION OPTIONS:
qdos // // // // // // //
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
TEST OPTIONS:
// // // // // // //
LMAX=2 // NSPIN=//1 NATY//P=2 // // // //

-------------------------------------------------------------------------------
<<< Reading in new style of run-options. >>>
WARNING: this may overwrite old-style run-options
# List of run options:
<calc_GF_Efermi>= F calculation of cluster Green function at E Fermi (former: 'GF-EF')
<set_cheby_nospeedup>= F always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')
<set_cheby_nosoc>= F set SOC strength to 0 for all atoms (former: 'NOSOC')
<decouple_spin_cheby>= F decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only
<calc_complex_bandstructure>= F complex band structure (former: 'COMPLEX')
<calc_exchange_couplings>= F calculate magnetic exchange coupling parameters (former: 'XCPL')
<calc_exchange_couplings_energy>= F write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')
<calc_gmat_lm_full>= F calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')
<gflle_to_npy>= F Write G_LL'(k,E) to npy files, one file per atom and energy
<dirac_scale_SpeefOfLight>= F scale the speed of light for Dirac solver (former: 'CSCALE')
<disable_charge_neutrality>= F no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')
<disable_print_serialnumber>= F deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')
<disable_reference_system>= F deactivate the tight-binding reference system (former: 'lrefsysf')
<disable_tmat_sratrick>= F deactivate SRATRICK in solver for t-matirx (former: 'nosph')
<fix_nonco_angles>= F fix direction of non-collinear magnetic moments (Chebychev solver) (former: 'FIXMOM')
<formatted_file>= F write files ascii-format. only effective with some other write-options (former: 'fileverb')
<impurity_operator_only>= F only for `write_pkkr_operators`: disable costly recalculation of host operators (former: 'IMP_ONLY')
<modify_soc_Dirac>= F modify SOC for Dirac solver (former: 'SOC')
<no_madelung>= F do not add some energy terms (coulomb, XC, eff. pot.) to total energy (former: 'NoMadel')
<print_Gij>= F print cluster G_ij matrices to outfile (former: 'Gmatij')
<print_gmat>= F print Gmat to outfile (former: 'Gmat')
<print_ickeck>= F enable test-output of ICHECK matrix from gfmask (former: 'ICHECK')
<print_kmesh>= F output of k-mesh (former: 'k-net')
<print_kpoints>= F print k-points to outfile (former: 'BZKP')
<print_program_flow>= F monitor the program flow in some parts of the code (former: 'flow')
<print_radial_mesh>= F write mesh information to output (former: 'RMESH')
<print_refpot>= F test output of refpot (former: 'REFPOT')
<print_tau_structure>= F write extensive information about k-mesh symmetrization and structure of site-diagonal tau matrices to output (former: 'TAUSTRUC')
<print_tmat>= F print t-matrix to outfile (former: 'tmat')
<relax_SpinAngle_Dirac>= F relax the spin angle in a SCF calculation [only DIRAC mode] (former: 'ITERMDIR')
<search_Efermi>= F modify convergence parameters to scan for fermi energy only (to reach charge neutrality). (former: 'SEARCHEF')
<set_gmat_to_zero>= F set GMAT=0 in evaluation of density (former: 'GMAT=0')
<set_empty_system>= F set potential and nuclear charge to zero (former: 'zeropot')
<set_kmesh_large>= F set equal k-mesh (largest) for all energy points (former: 'fix mesh')
<set_kmesh_small>= F set equal k-mesh (smallest) for all energy points (former: 'fix4mesh')
<set_tmat_noinversion>= F do not perform inversion to get msst = Delta t^-1, but msst = Delta t. (former: 'testgmat')
<simulate_asa>= F set non-spherical potential to zero in full-potential calculation with Chebychev solver (former: 'simulasa')
<slow_mixing_Efermi>= F renormalize Fermi-energy shift by mixing factor during mixing (former: 'slow-neu')
<stop_1a>= F stop after main1a (former: 'STOP1A')
<stop_1b>= F stop after main1b (former: 'STOP1B')
<stop_1c>= F stop after main1c (former: 'STOP1C')
<symmetrize_gmat>= F use symmetrization [G(k) + G(-k)]/2 in k-point loop (former: 'symG(k)')
<symmetrize_potential_cubic>= F keep only symmetric part of potential (L=1,11,21,25,43,47). (former: 'potcubic')
<symmetrize_potential_madelung>= F symmetrize potential in consistency to madelung potential (former: 'potsymm')
<torque_operator_onlyMT>= F for torque operator: include only the part within the muffin tin (former: 'ONLYMT')
<torque_operator_onlySph>= F for torque operator: include only the spherically symmetric part (former: 'ONLYSPH')
<use_BdG>= F use Bogoliubov-de-Gennes Formalism (former: 'useBdG')
<use_Chebychev_solver>= F use the Chebychev solver (former: 'NEWSOSOL')
<use_rllsll>= F switch to previous approach to compute wavefunctions in Chebyshev solver
<use_cond_LB>= F perform calculation of conductance in Landauer-Büttiker formalism (former: 'CONDUCT')
<use_cont>= F no usage of embedding points. NEMB is set to 0. (former: 'CONT')
<use_deci_onebulk>= F in case of decimation: use same bulk on right and left. Speeds up calculations. (former: 'ONEBULK')
<use_decimation>= F use Decimation technique for semi-infinite systems (former: 'DECIMATE')
<use_ewald_2d>= F use 2D ewald sum instead of 3D sum (Attention: does not work always!) (former: 'ewald2d')
<use_full_BZ>= F use full Brillouin zone, i.e. switch off symmetries for k-space integration (former: 'fullBZ')
<use_ldau>= F use LDA+U as exchange-correlation potential (former: 'LDA+U')
<use_lloyd>= F use Lloyds formula to correct finite angular momentum cutoff (former: 'LLOYD')
<use_qdos>= T writes out qdos files for band structure calculations. (former: 'qdos')
<use_readcpa>= F read cpa t-matrix from file (former: 'readcpa')
<use_rigid_Efermi>= F keep the Fermi energy fixed during self-consistency (former: 'rigid-ef')
<use_semicore>= F use semicore contour (former: 'SEMICORE')
<use_spherical_potential_only>= F keeping only spherical component of potential (former: 'Vspher')
<use_virtual_atoms>= F add virtual atoms (former: 'VIRATOMS')
<write_BdG_tests>= F test options for Bogouliubov-deGennes (former: 'BdG_dev')
<write_DOS>= F write out DOS files in any case (also if npol!=0) (former: 'DOS')
<write_DOS_lm>= F write out DOS files with decomposition into l and m components (former: 'lmdos')
<write_gmat_plain>= F write out Green function as plain text file (former: 'GPLAIN')

# serial: JuKKR_v3.1-1949-g2a47b06b_intel_20260806150606

Screened Korringa-Kohn-Rostoker Electronic Structure Code

for Bulk and Interfaces

Juelich-Munich 2001 - 2021

Code version: v3.1-1949-g2a47b06b

Compile options: intel

serial number for files: JuKKR_v3.1-1949-g2a47b06b_intel_20260806150606

-------------------------------------------------------------------------------

*** Inspecting run- and test-options ***

Old style of run- and test-options found. Testing input:

Enable runoption 'use_qdos'

### WARNING ###: run- or testoption 'LMAX=2 ' not recognized.

Is there a typo?

### WARNING ###: run- or testoption ' NSPIN=' not recognized.

Is there a typo?

### WARNING ###: run- or testoption '1 NATY' not recognized.

Is there a typo?

### WARNING ###: run- or testoption 'P=2 ' not recognized.

Is there a typo?

-------------------------------------------------------------------------------

EXECUTION OPTIONS:

qdos // // // // // // //

-------------------------------------------------------------------------------

TEST OPTIONS:

// // // // // // //

LMAX=2 // NSPIN=//1 NATY//P=2 // // // //

-------------------------------------------------------------------------------

<<< Reading in new style of run-options. >>>

WARNING: this may overwrite old-style run-options

# List of run options:

<calc_GF_Efermi>= F calculation of cluster Green function at E Fermi (former: 'GF-EF')

<set_cheby_nospeedup>= F always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')

<set_cheby_nosoc>= F set SOC strength to 0 for all atoms (former: 'NOSOC')

<decouple_spin_cheby>= F decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only

<calc_complex_bandstructure>= F complex band structure (former: 'COMPLEX')

<calc_exchange_couplings>= F calculate magnetic exchange coupling parameters (former: 'XCPL')

<calc_exchange_couplings_energy>= F write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')

<calc_gmat_lm_full>= F calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')

<gflle_to_npy>= F Write G_LL'(k,E) to npy files, one file per atom and energy

<dirac_scale_SpeefOfLight>= F scale the speed of light for Dirac solver (former: 'CSCALE')

<disable_charge_neutrality>= F no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')

<disable_print_serialnumber>= F deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')

<disable_reference_system>= F deactivate the tight-binding reference system (former: 'lrefsysf')

<disable_tmat_sratrick>= F deactivate SRATRICK in solver for t-matirx (former: 'nosph')

<fix_nonco_angles>= F fix direction of non-collinear magnetic moments (Chebychev solver) (former: 'FIXMOM')

<formatted_file>= F write files ascii-format. only effective with some other write-options (former: 'fileverb')

<impurity_operator_only>= F only for `write_pkkr_operators`: disable costly recalculation of host operators (former: 'IMP_ONLY')

<modify_soc_Dirac>= F modify SOC for Dirac solver (former: 'SOC')

<no_madelung>= F do not add some energy terms (coulomb, XC, eff. pot.) to total energy (former: 'NoMadel')

<print_Gij>= F print cluster G_ij matrices to outfile (former: 'Gmatij')

<print_gmat>= F print Gmat to outfile (former: 'Gmat')

<print_ickeck>= F enable test-output of ICHECK matrix from gfmask (former: 'ICHECK')

<print_kmesh>= F output of k-mesh (former: 'k-net')

<print_kpoints>= F print k-points to outfile (former: 'BZKP')

<print_program_flow>= F monitor the program flow in some parts of the code (former: 'flow')

<print_radial_mesh>= F write mesh information to output (former: 'RMESH')

<print_refpot>= F test output of refpot (former: 'REFPOT')

<print_tau_structure>= F write extensive information about k-mesh symmetrization and structure of site-diagonal tau matrices to output (former: 'TAUSTRUC')

<print_tmat>= F print t-matrix to outfile (former: 'tmat')

<relax_SpinAngle_Dirac>= F relax the spin angle in a SCF calculation [only DIRAC mode] (former: 'ITERMDIR')

<search_Efermi>= F modify convergence parameters to scan for fermi energy only (to reach charge neutrality). (former: 'SEARCHEF')

<set_gmat_to_zero>= F set GMAT=0 in evaluation of density (former: 'GMAT=0')

<set_empty_system>= F set potential and nuclear charge to zero (former: 'zeropot')

<set_kmesh_large>= F set equal k-mesh (largest) for all energy points (former: 'fix mesh')

<set_kmesh_small>= F set equal k-mesh (smallest) for all energy points (former: 'fix4mesh')

<set_tmat_noinversion>= F do not perform inversion to get msst = Delta t^-1, but msst = Delta t. (former: 'testgmat')

<simulate_asa>= F set non-spherical potential to zero in full-potential calculation with Chebychev solver (former: 'simulasa')

<slow_mixing_Efermi>= F renormalize Fermi-energy shift by mixing factor during mixing (former: 'slow-neu')

<stop_1a>= F stop after main1a (former: 'STOP1A')

<stop_1b>= F stop after main1b (former: 'STOP1B')

<stop_1c>= F stop after main1c (former: 'STOP1C')

<symmetrize_gmat>= F use symmetrization [G(k) + G(-k)]/2 in k-point loop (former: 'symG(k)')

<symmetrize_potential_cubic>= F keep only symmetric part of potential (L=1,11,21,25,43,47). (former: 'potcubic')

<symmetrize_potential_madelung>= F symmetrize potential in consistency to madelung potential (former: 'potsymm')

<torque_operator_onlyMT>= F for torque operator: include only the part within the muffin tin (former: 'ONLYMT')

<torque_operator_onlySph>= F for torque operator: include only the spherically symmetric part (former: 'ONLYSPH')

<use_BdG>= F use Bogoliubov-de-Gennes Formalism (former: 'useBdG')

<use_Chebychev_solver>= F use the Chebychev solver (former: 'NEWSOSOL')

<use_rllsll>= F switch to previous approach to compute wavefunctions in Chebyshev solver

<use_cond_LB>= F perform calculation of conductance in Landauer-Büttiker formalism (former: 'CONDUCT')

<use_cont>= F no usage of embedding points. NEMB is set to 0. (former: 'CONT')

<use_deci_onebulk>= F in case of decimation: use same bulk on right and left. Speeds up calculations. (former: 'ONEBULK')

<use_decimation>= F use Decimation technique for semi-infinite systems (former: 'DECIMATE')

<use_ewald_2d>= F use 2D ewald sum instead of 3D sum (Attention: does not work always!) (former: 'ewald2d')

<use_full_BZ>= F use full Brillouin zone, i.e. switch off symmetries for k-space integration (former: 'fullBZ')

<use_ldau>= F use LDA+U as exchange-correlation potential (former: 'LDA+U')

<use_lloyd>= F use Lloyds formula to correct finite angular momentum cutoff (former: 'LLOYD')

<use_qdos>= T writes out qdos files for band structure calculations. (former: 'qdos')

<use_readcpa>= F read cpa t-matrix from file (former: 'readcpa')

<use_rigid_Efermi>= F keep the Fermi energy fixed during self-consistency (former: 'rigid-ef')

<use_semicore>= F use semicore contour (former: 'SEMICORE')

<use_spherical_potential_only>= F keeping only spherical component of potential (former: 'Vspher')

<use_virtual_atoms>= F add virtual atoms (former: 'VIRATOMS')

<write_BdG_tests>= F test options for Bogouliubov-deGennes (former: 'BdG_dev')

<write_DOS>= F write out DOS files in any case (also if npol!=0) (former: 'DOS')

<write_DOS_lm>= F write out DOS files with decomposition into l and m components (former: 'lmdos')

<write_gmat_plain>= F write out Green function as plain text file (former: 'GPLAIN')