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Commit 2da36173 authored by Philipp Rüssmann's avatar Philipp Rüssmann
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Fix test files for Si LLY after update to new Chebychev solver

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tests/KKRhost/test_inputs/test_03.1/inputcard_mpienerg
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......@@ -46,7 +46,7 @@ Parameters for ewald sums
RMAX=7.0d0 GMAX=65.0d0 (fcc 7 65)
----------------------------------------------------------------------
NPAN_LOG= 10
NPAN_LOG= 12
NPAN_EQ= 5
NCHEB= 8
R_LOG= 0.600000000000000
......
tests/KKRhost/test_inputs/test_03.1/potential
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tests/KKRhost/test_inputs/test_03.1/ref/output.0.txt
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# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180831120926
*******************************************************************************
Screened Korringa-Kohn-Rostoker Electronic Structure Code
for Bulk and Interfaces
Juelich-Munich 2001 - 2016
Code version: v2.3-64-g8cc70fc
Compile options: mpi
-O2 -r8 -module ./OBJ -sox -traceback
-L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
serial number for files: kkrjm_v2.3-64-g8cc70fc_mpi_20180831120926
*******************************************************************************
# serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
Screened Korringa-Kohn-Rostoker Electronic Structure Code
for Bulk and Interfaces
Juelich-Munich 2001 - 2021
Code version: v3.1-1927-g9a2aa9fa
Compile options: intel-debug mpi
serial number for files: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
Number of MPI ranks used: 12
*******************************************************************************
3D-calculation, adding run-option "full inv" for full inversion.
in ADDOPT: adding option full inv
-------------------------------------------------------------------------------
*** Inspecting run- and test-options ***
Old style of run- and test-options found. Testing input:
Setting inversion mode to Full Inversion
Enable runoption 'use_lloyd'
Enable runoption 'use_Chebychev_solver'
### WARNING ###: run- or testoption '... ' not recognized.
Is there a typo?
### WARNING ###: run- or testoption '... ' not recognized.
Is there a typo?
Setting MPI_Scheme=1 because of MPIatom
Enable runoption 'set_cheby_nosoc'
-------------------------------------------------------------------------------
EXECUTION OPTIONS:
full inv//LLOYD //NEWSOSOL//... //... // // //
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
TEST OPTIONS:
MPIatom //NOSOC // // // // // //
// // // // // // //
-------------------------------------------------------------------------------
<<< 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>= T 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>= T 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>= T use Lloyds formula to correct finite angular momentum cutoff (former: 'LLOYD')
<use_qdos>= F 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')
<write_green_host>= F write green function of the host to file `green_host` (former: 'WRTGREEN')
<write_green_imp>= F write out impurity Green function to GMATLL_GES (former: 'GREENIMP')
<write_complex_qdos>= F write complex qdos to file (former: 'compqdos')
<write_cpa_projection_file>= F write CPA projectors to file (former: 'projfile')
<write_deci_pot>= F write decimation-potential file (former: 'deci-pot')
<write_deci_tmat>= F write t-matrix to file 'decifile' (former: 'deci-out')
<write_density_ascii>= F write density rho2ns to file densitydn.ascii (former: 'den-asci')
<write_energy_mesh>= F write out the energy mesh to file `emesh.scf` (former: 'EMESH')
<write_generalized_potential>= F write potential in general format. Usually prepares for running the VORONOI program. (former: 'GENPOT')
<write_gmat_file>= F write GMAT to file (former: 'gmatfile')
<write_gref_file>= F write GREF to file (former: 'greffile')
<write_gmat_ascii>= F write GMAT to formatted file `gmat.ascii` (former: 'gmatasci')
<write_kkrimp_input>= F write out files for KKRimp-code (former: 'KKRFLEX')
<write_kkrsusc_input>= F write out files for KKRsusc-code (former: 'KKRSUSC')
<write_kpts_file>= F write and read k-mesh to/from file `kpoints` (former: 'kptsfile')
<write_lloyd_cdos_file>= F write Lloyd array to file (former: 'wrtcdos')
<write_lloyd_dgref_file>= F write Lloyd array to file (former: 'wrtdgref')
<write_lloyd_dtmat_file>= F write Lloyd array to file (former: 'wrtdtmat')
<write_lloyd_file>= F write several Lloyd-arrays to files (former: 'llyfiles')
<write_lloyd_g0tr_file>= F write Lloyd array to file (former: 'wrtgotr')
<write_lloyd_tralpha_file>= F write Lloyd array to file (former: 'wrttral')
<write_madelung_file>= F write madelung summation to file 'abvmad.unformatted' instead of keeping it in memory (former: 'madelfil')
<write_pkkr_input>= F write out files for Pkkprime-code (former: 'FERMIOUT')
<write_pkkr_operators>= F for Fermi-surface output: calculate various operators in KKR basis. (former: 'OPERATOR')
<write_potential_tests>= F write potential at different steps in main2 to different files (former: 'vintrasp' and 'vpotout')
<write_rho2ns>= F write array rho2ns into file out_rhoval (from main1c) and out_rhotot (from main2) (former: 'RHOVALTW' and 'RHOVALW')
<write_rhoq_input>= F write out files needed for rhoq module (Quasiparticle interference) (former: 'rhoqtest')
<write_tmat_file>= F write t-matix to file (former: 'tmatfile')
<write_tb_coupling>= F write couplings in tight-binging reference system to file `couplings.dat` (former: 'godfrin')
<calc_wronskian>= F calculate the wronskian relations of first and second kind for the wavefunctions (see PhD Bauer pp 48)
<use_broyden_spinmix>= F use broyden spin mixing for noncollinear angles
<write_angles_alliter>= F write out noncollinear angles for all iterations
<write_tmat_all>= F write out the tmat for all energies and all atoms
<write_double_precision>= F write out kkrflex files in double precision
<calc_onsite_only>= F calculate not the full Green function for the density but take the onsite part alone
<use_gmat_unity>= F set the structural GF to the unity matrix for test purposes
<soc_no_spinflip>= F set spin-flip components of the SOC Hamiltonian to zero
ABASIS BBASIS CBASIS
1.00000000 1.00000000 1.00000000
--------------+--------------+--------------+----------------------------------
......@@ -57,7 +177,7 @@ SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
NSTEPS
2
200
---+---------------------------------------------------------------------------
I12=" "
I13="potential "
......@@ -142,22 +262,12 @@ SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ
---+---+---+---+---+---+---+---+---+---+---------------------------------------
-------+-------+-------+-------+-------+-------+-------+-----------------------
-------------------------------------------------------------------------------
EXECUTION OPTIONS:
full inv//LLOYD //NEWSOSOL//... //... // // //
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
TEST OPTIONS:
NOSOC // // // // // // //
// // // // // // //
-------------------------------------------------------------------------------
< MEMWFSAVE >, use default: 0
< UNITMEMWFSAVE >, use default: 2
(MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE)
na, nb, ldiag, lper, lpardiso; then bdims(1:nb)
0 0 F F F
wavefunctions cannot be stored if Lloyd is used: reset automatically to 0
< MEMWFSAVE > 0
< UNITMEMWFSAVE > 2 (max memory= UNITMEMWFSAVE*1024**MEMWFSAVE)
automatically speeding up calculation (use option <set_cheby_nospeedup> to prev
ent this)
this diables wf saving automatically
-------------------------------------------------------------------------------
KMROT
0
......@@ -246,29 +356,29 @@ CLSGEN_TB: Atom 4 Refpot 1 Rmtref 2.2000000 Vref 8.0000000 TB-cluster 1
Dimension and Input Data CHECK
ncell : 1 4
nfun : 15 289
<#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
<#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
<#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
<#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
<#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
<#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
<#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
<#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
Doing calculation with potential: MD5 (potential) = a71cc443969795d797c7f7ff73718add
<#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
<#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
<#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
<#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
<#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
<#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
<#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
<#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
Doing calculation with potential: MD5 (potential) = a36a00bf3fd5b0003f6884062f69ed69
Doing calculation with shapefun: MD5 (shapefun) = 435c0c91db9d41eeb0f4313fcee12283
===============================================================================
EPATHTB: generates a complex E contour
===============================================================================
E min = -0.400000 (Ry) Fermi energy = 0.656244 (Ry)
E max = 0.656244 (Ry) Temperature = 800.000000 (K )
E min = -0.400000 (Ry) Fermi energy = 0.926616 (Ry)
E max = 0.926616 (Ry) Temperature = 800.000000 (K )
--------------------------------------------------------------
GF integration rectangular contour ( ImE > 0 )
Number of energy points : 24 poles = 5
contour: N1 = 3, N2 = 13, N3 = 3
>>> SHAPE : IMAXSH( 165),NGSHD : 60000
>>> SHAPE : IMAXSH( 165),NGSHD : 60000
===============================================================================
MADELUNG3D: setting bulk Madelung coefficients
===============================================================================
......@@ -300,7 +410,7 @@ Doing calculation with shapefun: MD5 (shapefun) = 435c0c91db9d41eeb0f4313fcee122
IC4z-1 IC2a IC2b
------------------------------------------------------------
Test option < fullBZ > or Run option < NEWSOSOL >: overriding NSYMAT, generate full BZ k-mesh
Run option <use_full_BZ> or <use_Chebychev_solver>: overriding NSYMAT, generate full BZ k-mesh
< BZKMESH > : creating k-mesh, write to file kpoints
......@@ -308,12 +418,12 @@ Doing calculation with shapefun: MD5 (shapefun) = 435c0c91db9d41eeb0f4313fcee122
the direct lattice 1 symmetries will be used
-----------------------------------
k-mesh NofKs N kx N ky N kz vol BZ
k-mesh NofKs N kx N ky N kz vol BZ
-----------------------------------
1 1000 10 10 10 4.0000
2 343 7 7 7 4.0000
3 125 5 5 5 4.0000
4 27 3 3 3 4.0000
1 1000 10 10 10 4.0000
2 343 7 7 7 4.0000
3 125 5 5 5 4.0000
4 27 3 3 3 4.0000
-----------------------------------
<SYMTAUMAT> : rotation matrices acting on t/G/tau
......
tests/KKRhost/test_inputs/test_03.1/ref/output.000.txt
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− 256
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tests/KKRhost/test_inputs/test_03.1/ref/output.2.txt
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