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Incorrect reinitialization of mesh spacing #55

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ltimmerman3 opened this issue Oct 13, 2024 · 0 comments
Open

Incorrect reinitialization of mesh spacing #55

ltimmerman3 opened this issue Oct 13, 2024 · 0 comments
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bug Something isn't working

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@ltimmerman3
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Describe the bug
The mesh spacing reported in the .out file after reinitialization via the socket does not match the initial mesh spacing specified. The deviation is greater than would be expected given the minor discrepancies that arise from specified mesh spacing and the actual grid.

To Reproduce
Run a socket enabled single point calculation with a non-orthogonal zeolite structure.

Expected behavior
The mesh spacing after socket reinitialization should match that calculated by SPARC.

Actual output or error trace


                         Initialization

Number of processors : 180
Mesh spacing in x-direction : 0.349216 (Bohr)
Mesh spacing in y-direction : 0.349216 (Bohr)
Mesh spacing in z-direction : 0.34882 (Bohr)
Number of symmetry adapted k-points: 1
Output printed to : SPARC.out
Final eigenvalues printed to : SPARC.eigen
Total number of atom types : 6
Total number of atoms : 120
Total number of electrons : 627
Atom type 1 (valence electrons) : Al 3
Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8
Atomic mass : 26.9815385
Pseudocharge radii of atom type 1 : 8.38 8.38 8.37 (x, y, z dir)
Number of atoms of type 1 : 2
Atom type 2 (valence electrons) : H 1
Pseudopotential : 01_H_1_1.0_1.0_pbe_v1.0.psp8
Atomic mass : 1.007975
Pseudocharge radii of atom type 2 : 5.24 5.24 5.23 (x, y, z dir)
Number of atoms of type 2 : 6
Atom type 3 (valence electrons) : N 5
Pseudopotential : 07_N_5_1.2_1.4_pbe_n_v1.0.psp8
Atomic mass : 14.006855
Pseudocharge radii of atom type 3 : 8.73 8.73 8.72 (x, y, z dir)
Number of atoms of type 3 : 1
Atom type 4 (valence electrons) : O 6
Pseudopotential : 08_O_6_1.2_1.4_pbe_n_v1.0.psp8
Atomic mass : 15.9994
Pseudocharge radii of atom type 4 : 8.73 8.73 8.72 (x, y, z dir)
Number of atoms of type 4 : 76
Atom type 5 (valence electrons) : Pd 18
Pseudopotential : 46_Pd_18_1.9_2.2_pbe_n_v1.0.psp8
Atomic mass : 106.42
Pseudocharge radii of atom type 5 : 8.73 8.73 8.72 (x, y, z dir)
Number of atoms of type 5 : 1
Atom type 6 (valence electrons) : Si 4
Pseudopotential : 14_Si_4_1.9_1.9_pbe_n_v1.0.psp8
Atomic mass : 28.085
Pseudocharge radii of atom type 6 : 8.73 8.73 8.72 (x, y, z dir)
Number of atoms of type 6 : 34
Estimated total memory usage : 17.93 GB
Estimated memory per processor : 102.02 MB


                     Reinitialized parameters

CELL: 28.8922396712137 22.3798326162488 27.9055857002339
CHEB_DEGREE: 25


                         Reinitialization

Mesh spacing in x-direction : 0.390436 (Bohr)
Mesh spacing in y-direction : 0.30243 (Bohr)
Mesh spacing in z direction : 0.34882 (Bohr)

@ltimmerman3 ltimmerman3 added the bug Something isn't working label Oct 13, 2024
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