Skip to content

Commit 2f02e5e

Browse files
nandis99nandis99
committed
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

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -4618,7 +4618,7 @@ namespace dftfe
46184618
}
46194619

46204620
dftfe::uInt numberEigenValues =
4621-
d_dftParamsPtr->highestStateOfInterestForChebFiltering;
4621+
d_dftParamsPtr->highestStateOfInterestForChebFiltering + 1;
46224622
if (dealii::Utilities::MPI::this_mpi_process(d_mpiCommParent) == 0)
46234623
{
46244624
FILE *pFile;

‎src/dftOperator/KohnShamDFTBaseOperator.cc

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -746,7 +746,7 @@ namespace dftfe
746746
d_derExcwithTauTimesinvJacKpointTimesJxW[kPointIndex].copyFrom(
747747
d_derExcwithTauTimesinvJacKpointTimesJxWHost);
748748
#endif
749-
if (d_dftParamsPtr->XCType.substr(0, 3) == "GGA")
749+
if (d_dftParamsPtr->XCType.substr(0, 4) != "MGGA")
750750
{
751751
break;
752752
}

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

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -17,13 +17,14 @@ Finite element mesh information
1717
FE interpolating polynomial order for Kohn-Sham eigenvalue problem: 3
1818
FE interpolating polynomial order for electrostatics solve: 3
1919
FE interpolating polynomial order for nodal electron density computation: 5
20+
quadrature rule for electron density and kinetic energy density computation: 6
2021
number of elements: 27
2122
number of degrees of freedom for the Kohn-Sham eigenvalue problem : 1000
2223
-------------------------------------------------
2324

2425
Setting initial guess for wavefunctions....
2526
=============================================================================================================================
26-
number of electrons: 15
27+
number of electrons: 1.500000000000000000e+01
2728
number of eigen values: 27
2829
=============================================================================================================================
2930

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

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -17,6 +17,7 @@ Finite element mesh information
1717
FE interpolating polynomial order for Kohn-Sham eigenvalue problem: 3
1818
FE interpolating polynomial order for electrostatics solve: 3
1919
FE interpolating polynomial order for nodal electron density computation: 5
20+
quadrature rule for electron density and kinetic energy density computation: 6
2021
number of elements: 27
2122
number of degrees of freedom for the Kohn-Sham eigenvalue problem : 1000
2223
-------------------------------------------------

‎tests/dft/pseudopotential/complex/bccFe_fm_coordinates_distorted.inp

Lines changed: 2 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,2 @@
1+
26 16 0.000000 0.000000 0.000000 0.60
2+
26 16 0.600000 0.600000 0.600000 0.60

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

Lines changed: 7 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -13,9 +13,9 @@ v3 : 0.000000000000000000e+00 0.000000000000000000e+00 5.368001262539999985e+00
1313
-----------------------------------------------------------------------------------------
1414
-----Fractional coordinates of atoms------
1515
AtomId 0: 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
16-
AtomId 1: 5.000000000000000000e-01 5.000000000000000000e-01 5.000000000000000000e-01
16+
AtomId 1: 5.999999999999999778e-01 5.999999999999999778e-01 5.999999999999999778e-01
1717
-----------------------------------------------------------------------------------------
18-
Number Image Charges 2107
18+
Number Image Charges 2089
1919

2020
Finite element mesh information
2121
-------------------------------------------------
@@ -34,16 +34,16 @@ Reading initial guess for electron-density.....
3434
Pseudopotential initalization....
3535

3636
Starting SCF iterations....
37-
SCF iterations converged to the specified tolerance after: 16 iterations.
37+
SCF iterations converged to the specified tolerance after: 20 iterations.
3838

3939
Energy computations (Hartree)
4040
-------------------
41-
Total energy: -236.70351651
42-
Absolute magnetization: 4.662
41+
Total energy: -236.65918218
42+
Absolute magnetization: 4.450
4343
Net magnetization : 3.998
4444

4545
Absolute values of ion forces (Hartree/Bohr)
4646
--------------------------------------------------------------------------------------------
47-
AtomId 0: 0.000000,0.000000,0.000000
48-
AtomId 1: 0.000000,0.000000,0.000000
47+
AtomId 0: 0.056912,0.056912,0.056912
48+
AtomId 1: 0.056664,0.056664,0.056664
4949
--------------------------------------------------------------------------------------------

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

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -6,7 +6,7 @@ set SOLVER MODE=GS
66
subsection Geometry
77
set NATOMS=2
88
set NATOM TYPES=1
9-
set ATOMIC COORDINATES FILE = @SOURCE_DIR@/bccFe_fm_coordinates.inp
9+
set ATOMIC COORDINATES FILE = @SOURCE_DIR@/bccFe_fm_coordinates_distorted.inp
1010
set DOMAIN VECTORS FILE = @SOURCE_DIR@/bccFe_domainVectors.inp
1111
subsection Optimization
1212
set ION FORCE = true

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

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -24,6 +24,7 @@ Finite element mesh information
2424
FE interpolating polynomial order for Kohn-Sham eigenvalue problem: 2
2525
FE interpolating polynomial order for electrostatics solve: 2
2626
FE interpolating polynomial order for nodal electron density computation: 4
27+
quadrature rule for electron density and kinetic energy density computation: 5
2728
number of elements: 1331
2829
number of degrees of freedom for the Kohn-Sham eigenvalue problem : 12167
2930
-------------------------------------------------

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

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -4,7 +4,6 @@ set SOLVER MODE = NSCF
44
set RESTART FOLDER = ../../fccAl_03.release/mpirun=16/fccAl_03
55

66
subsection Post-processing Options
7-
set WRITE BANDS = false
87
set WRITE DENSITY OF STATES=true
98
end
109

‎tests/dft/pseudopotential/complex/fccAl_05.prm.in

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -4,7 +4,6 @@ set SOLVER MODE = NSCF
44
set RESTART FOLDER = ../../fccAl_03.release/mpirun=16/fccAl_03
55

66
subsection Post-processing Options
7-
set WRITE BANDS = false
87
set WRITE DENSITY OF STATES=true
98
end
109

0 commit comments

Comments
 (0)