dcomp_memory - Memory size for decomposition of the Kohn-Sham functions.
character; S, M, L; M
multivector_mod; NA; NA
default is used
S: Small memory (rank 2 array) is used.
M: Medium memory (rank 3 array) is used.
L: Large memory (rank 4 array) is used.
Note: Use M or S when the number of atoms > 250.
dcomp_mode - Type of spherical-harmonic decomposition to perform when decomposition = ON.
character; L, LM, XYZ; L
config_mod; NA; NA
default is used
L: Reports the l (0, 1, 2) decomposition of the Kohn-Sham functions within the specified radius.
LM: Reports the l (0, 1, 2) and m decomposition of the Kohn-Sham functions within the specified radius.
XYZ: Reports the l (0, 1, 2) and x, y, z decomposition of the Kohn-Sham functions within the specified radius.
dcomp_radius_xxx - Radius within which to perform a spherical-harmonic decomposition for atom species xxx.
real number; > 0; 3.0d0
config_mod; NA; NA
default is used
dcomp_range - Energy range for decomposition of the Kohn-Sham functions.
real number; >= 0; full range of Kohn-Sham function eigenvalues
electrons_mod; NA; NA
default is used
Note: Energy range is in Ryd and is distributed half above and half below the Fermi energy.
decomposition - Switch determining whether or not to decompose the Kohn-Sham functions into s, p, & d spherical harmonics.
character; ON, OFF; OFF
config_mod; NA; NA
default is used
ON: Decomposes the Kohn-Sham functions into s, p, & d spherical harmonics.
OFF: Does not decompose the Kohn-Sham functions into s, p, & d spherical harmonics.
Note: Decomposition is performed for atom sites and for user-supplied sites in file dsites (format given above).
Note: Results are written to file dcompf (see above).
kpoints - Method of obtaining sampling points (k-points) in the Brillouin zone.
character; GMP, GBP, USP; GMP
kpoints_mod; kpoints_obj; kp%o%mode
default is used
GMP (Generate Monkhorst Pack) - Mesh is generated from mpparams (see below). These points are closed using thelattice group and then reduced using the point group of the space group (augmented with inversion if it is notalready present in the space group).
GBP (Generate Baldereschi Point) - The point at (0.25,0.25,0.25) is used for sampling. This mode is meant to beused only in molecular dynamics calculations and only with a cubic cell and the C_1 space group.
USP (Read Special Points) - Sampling points are read from file /data/kpoints. The format is
n
rep
k1(1) k1(2) k1(3) d(1)
k2(1) k2(2) k2(3) d(2)
.
.
kn(1) kn(2) kn(3) d(n)

where n is the number of sampling points, rep is the representation (lattice or cartesian), ki(j) is the j^th coordinate of the i^th sampling point, and d(i) is the degeneracy. The points are assumed to consistent with the lattice group and space group.
kt - Determines band occupations.
real number; > 0.0; no default
electrons_mod; electrons_obj; el%o%kt
run aborts
Fermi function is used to determine band occupations with kt defining the energy broadening
mp_reduction - Turns on/off reduction of the Monkhorst-Pack sampling points using the double group.
character; ON, OFF; ON
kpoints_mod
default is used
mpparams - Numbers of Brillouin zone sampling points along the three reciprocal lattice vectors.
3 integers; -inf < i < +inf; no defaults
kpoints_mod; kpoints_obj; kp%o%mpp
run aborts
Monkhorst-Pack parameters with shifts of the mesh are accomplished by giving one or more negative parameters.
Values along two reciprocal lattice vectors related by a point group operation must be the same.
The point at zero for a reciprocal lattice vector is included if the value for that vector is < 0.
Values 0 and −1 yield the same sampling points as the value 1.
For a hexagonal lattice, sampling points fall on the line through the origin and parallel to the c-axis.
nbands - Number of bands (wavefunctions at a Brillouin zone sampling point).
integer; >= total charge/2; no default
multibasis_mod; protobasis_obj; pb%nbands
run aborts
occupations - Determines which method is used to occupy Kohn-Sham states.
character; THERMAL, UNIFORM; THERMAL
electrons_mod; electrons_obj; el&#37to%occupations
default is used
THERMAL: Fermi function is used to determine band occupations with kt defining the energy broadening
UNIFORM: k-points are occupied uniformly
save_kpoints - Turns on/off saving of k-points in run directory with the name “new_kpoints”.
Logical; .true., .false.; .false.
kpoints_mod; NA; NA
default is used
The format is as given above with rep = “lattice”.
Saves are performed only when the kpoints_mode is GMP (the default setting).
wf_cutoff - Determines the number of plane waves in the wavefunction expansion.
real number; >= 0.0; no default
multibasis_mod, layout_mod (optional); protobasis_obj; pb%cutoff
run aborts
Expansion includes plane waves for which (G + k)^2 < wf_cutoff, where G is a wave vector and k is a sampling point
wf_init - Determines how the Kohn-Sham functions are initialized.
character; RANDOM, DIAGNOSTIC; RANDOM
multivector_mod; NA; NA
default is used
RANDOM: Fourier coefficients are set to random numbers between −0.5 and +0.5
DIAGNOSTIC: Fourier coefficients are set to Ross Lippert’s diagnostic values

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