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Merged in bandBugFix (pull request #675)
bands.out bug fixed Approved-by: Sambit Das Approved-by: Phani Motamarri
2 parents 999a944 + ce14d67 commit 2f02e5e

14 files changed

+47
-22
lines changed

‎src/dft/dft.cc‎

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@@ -4618,7 +4618,7 @@ namespace dftfe
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}
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dftfe::uInt numberEigenValues =
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d_dftParamsPtr->highestStateOfInterestForChebFiltering;
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d_dftParamsPtr->highestStateOfInterestForChebFiltering + 1;
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if (dealii::Utilities::MPI::this_mpi_process(d_mpiCommParent) == 0)
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{
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FILE *pFile;

‎src/dftOperator/KohnShamDFTBaseOperator.cc‎

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@@ -746,7 +746,7 @@ namespace dftfe
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d_derExcwithTauTimesinvJacKpointTimesJxW[kPointIndex].copyFrom(
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d_derExcwithTauTimesinvJacKpointTimesJxWHost);
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#endif
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if (d_dftParamsPtr->XCType.substr(0, 3) == "GGA")
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if (d_dftParamsPtr->XCType.substr(0, 4) != "MGGA")
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{
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break;
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}

‎tests/dft/pseudopotential/complex/TiAl_hubbard.mpirun=32.output‎

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@@ -17,13 +17,14 @@ Finite element mesh information
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FE interpolating polynomial order for Kohn-Sham eigenvalue problem: 3
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FE interpolating polynomial order for electrostatics solve: 3
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FE interpolating polynomial order for nodal electron density computation: 5
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quadrature rule for electron density and kinetic energy density computation: 6
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number of elements: 27
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number of degrees of freedom for the Kohn-Sham eigenvalue problem : 1000
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-------------------------------------------------
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Setting initial guess for wavefunctions....
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=============================================================================================================================
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number of electrons: 15
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number of electrons: 1.500000000000000000e+01
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number of eigen values: 27
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=============================================================================================================================
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‎tests/dft/pseudopotential/complex/TiAl_hubbard_singlePrec.mpirun=32.output‎

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@@ -17,6 +17,7 @@ Finite element mesh information
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FE interpolating polynomial order for Kohn-Sham eigenvalue problem: 3
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FE interpolating polynomial order for electrostatics solve: 3
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FE interpolating polynomial order for nodal electron density computation: 5
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quadrature rule for electron density and kinetic energy density computation: 6
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number of elements: 27
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number of degrees of freedom for the Kohn-Sham eigenvalue problem : 1000
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-------------------------------------------------

‎tests/dft/pseudopotential/complex/bccFe_fm_coordinates_distorted.inp‎

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@@ -0,0 +1,2 @@
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26 16 0.000000 0.000000 0.000000 0.60
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26 16 0.600000 0.600000 0.600000 0.60

‎tests/dft/pseudopotential/complex/bccFe_fm_scan.mpirun=32.output‎

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@@ -13,9 +13,9 @@ v3 : 0.000000000000000000e+00 0.000000000000000000e+00 5.368001262539999985e+00
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-----------------------------------------------------------------------------------------
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-----Fractional coordinates of atoms------
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AtomId 0: 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
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AtomId 1: 5.000000000000000000e-01 5.000000000000000000e-01 5.000000000000000000e-01
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AtomId 1: 5.999999999999999778e-01 5.999999999999999778e-01 5.999999999999999778e-01
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-----------------------------------------------------------------------------------------
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Number Image Charges 2107
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Number Image Charges 2089
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Finite element mesh information
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-------------------------------------------------
@@ -34,16 +34,16 @@ Reading initial guess for electron-density.....
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Pseudopotential initalization....
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Starting SCF iterations....
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SCF iterations converged to the specified tolerance after: 16 iterations.
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SCF iterations converged to the specified tolerance after: 20 iterations.
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Energy computations (Hartree)
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-------------------
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Total energy: -236.70351651
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Absolute magnetization: 4.662
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Total energy: -236.65918218
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Absolute magnetization: 4.450
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Net magnetization : 3.998
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Absolute values of ion forces (Hartree/Bohr)
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--------------------------------------------------------------------------------------------
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AtomId 0: 0.000000,0.000000,0.000000
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AtomId 1: 0.000000,0.000000,0.000000
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AtomId 0: 0.056912,0.056912,0.056912
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AtomId 1: 0.056664,0.056664,0.056664
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--------------------------------------------------------------------------------------------

‎tests/dft/pseudopotential/complex/bccFe_fm_scan.prm.in‎

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@@ -6,7 +6,7 @@ set SOLVER MODE=GS
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subsection Geometry
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set NATOMS=2
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set NATOM TYPES=1
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set ATOMIC COORDINATES FILE = @SOURCE_DIR@/bccFe_fm_coordinates.inp
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set ATOMIC COORDINATES FILE = @SOURCE_DIR@/bccFe_fm_coordinates_distorted.inp
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set DOMAIN VECTORS FILE = @SOURCE_DIR@/bccFe_domainVectors.inp
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subsection Optimization
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set ION FORCE = true

‎tests/dft/pseudopotential/complex/fccAl_01.mpirun=4.output‎

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@@ -24,6 +24,7 @@ Finite element mesh information
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FE interpolating polynomial order for Kohn-Sham eigenvalue problem: 2
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FE interpolating polynomial order for electrostatics solve: 2
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FE interpolating polynomial order for nodal electron density computation: 4
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quadrature rule for electron density and kinetic energy density computation: 5
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number of elements: 1331
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number of degrees of freedom for the Kohn-Sham eigenvalue problem : 12167
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-------------------------------------------------

‎tests/dft/pseudopotential/complex/fccAl_04.prm.in‎

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@@ -4,7 +4,6 @@ set SOLVER MODE = NSCF
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set RESTART FOLDER = ../../fccAl_03.release/mpirun=16/fccAl_03
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subsection Post-processing Options
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set WRITE BANDS = false
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set WRITE DENSITY OF STATES=true
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end
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‎tests/dft/pseudopotential/complex/fccAl_05.prm.in‎

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@@ -4,7 +4,6 @@ set SOLVER MODE = NSCF
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set RESTART FOLDER = ../../fccAl_03.release/mpirun=16/fccAl_03
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subsection Post-processing Options
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set WRITE BANDS = false
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set WRITE DENSITY OF STATES=true
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end
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