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Relax lda_u/02-ACBN0.test tolerances

Meisam Tabriz requested to merge mft_test_relax into develop

Description

The tolerance for the lda_u/02-ACBN0.test seems to be too tight.

Failed tests

lda_u/02-ACBN0.01-nio.inp
-----------------------------------------
Match  Hubbard energy      :

   Calculated value : 0.14309432
   Reference value  : 0.143092905
   Difference       : 1.41500000000461e-06
   Deviation [%]    : 0.000988868036472254
   Tolerance        : 3.02e-07
   Tolerance [%]    : 0.000211051694002578

  Hubbard energy                        :        [  FAIL  ]
-----------------------------------------
Match  Local Magnetic Moment (Ni1)  :

   Calculated value : 1.878218
   Reference value  : 1.8782205
   Difference       : 2.49999999990536e-06
   Deviation [%]    : 0.000133104712673797
   Tolerance        : 1.65e-06
   Tolerance [%]    : 8.78491103680319e-05

  Local Magnetic Moment (Ni1)           :        [  FAIL  ]
-----------------------------------------
Match  Local Magnetic Moment (Ni2)  :

   Calculated value : -1.878218
   Reference value  : -1.8782205
   Difference       : 2.49999999990536e-06
   Deviation [%]    : 0.000133104712673797
   Tolerance        : 1.65e-06
   Tolerance [%]    : 8.78491103680319e-05

  Local Magnetic Moment (Ni2)           :        [  FAIL  ]
-----------------------------------------
Match  Eigenvalue 16  :

   Calculated value : -0.822704
   Reference value  : -0.822708
   Difference       : 4.000000000004e-06
   Deviation [%]    : 0.000486199234722891
   Tolerance        : 3.3e-06
   Tolerance [%]    : 0.000401114368645984

  Eigenvalue 16                         :        [  FAIL  ]
-----------------------------------------
Match  Ueff 3d Ni1  :

   Calculated value : 0.550576
   Reference value  : 0.550582
   Difference       : 6.00000000006151e-06
   Deviation [%]    : 0.00108975593100783
   Tolerance        : 1.1e-06
   Tolerance [%]    : 0.000199788587349387

  Ueff 3d Ni1                           :        [  FAIL  ]
-----------------------------------------
Match  Ueff 3d Ni2  :

   Calculated value : 0.550577
   Reference value  : 0.550582
   Difference       : 5.00000000003276e-06
   Deviation [%]    : 0.000908129942503161
   Tolerance        : 1.1e-06
   Tolerance [%]    : 0.000199788587349387

  Ueff 3d Ni2                           :        [  FAIL  ]
-----------------------------------------
Match  Kanamori Up Ni1  :

   Calculated value : 0.687105
   Reference value  : 0.6871115000000001
   Difference       : 6.5000000001314e-06
   Deviation [%]    : 0.000945989115322826
   Tolerance        : 3.85e-06
   Tolerance [%]    : 0.000560316629833732

  Kanamori Up Ni1                       :        [  FAIL  ]
-----------------------------------------
Match  Kanamori Up Ni2  :

   Calculated value : 0.687106
   Reference value  : 0.6871130000000001
   Difference       : 7.00000000009027e-06
   Deviation [%]    : 0.00101875528480618
   Tolerance        : 2.2e-06
   Tolerance [%]    : 0.000320180232363527

  Kanamori Up Ni2                       :        [  FAIL  ]
-----------------------------------------

Test environment

  • CPU: Intel® Xeon® Platinum 8360Y
  • Libraries: gcc/10, openmpi/4, mkl/2021.2, gsl/2.4, hdf5-serial/1.8.21, netcdf-serial/4.4.1, libxc/4.3.4, metis/5.1, parmetis/4.0, cgal/5.2, boost/1.74, cuda/11.2, openmpi_gpu/4
  • Configuration options : maxdim3 openmp mpi cuda sse2 avx libxc_fxc libxc_kxc
  • Optional libraries : cgal metis netcdf parmetis scalapack
  • Architecture : x86_64
  • C compiler : mpicc (gcc)
  • C compiler flags : -O3 -march=native -g
  • C++ compiler : mpicxx (g++)
  • C++ compiler flags : -O3 -march=native -g -std=c++14
  • Fortran compiler : mpif90 (gfortran) (GCC version 10.3.0)
  • Fortran compiler flags : -O3 -march=native -g -Wall -Wno-unused-dummy-argument -Wno-c-binding-type -fallow-argument-mismatch -fallow-invalid-boz -finit-int

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