BRH1 is an unformatted file containing information needed for the Broyden mixing of the charge density. This is intended to be used internal to the program. BRH1 is accessed internal to subroutine MIX. It is stored as a disk file in order to allow restarts without lossing the information from previous iterations.
BRH2 is an unformatted file, complimentary to BRH1. It contains information needed for the Broyden mixing of the charge density. This is intended to be used internal to the program. BRH2 is accessed internal to subroutine MIX. It is stored as a disk file in order to allow restarts without lossing the information from previous iterations.
The file CDINPn contains the input charge density for the n-th self-consistency iteration. An initial charge density input of overlapping atomic charges may be created in the subroutine cdnatm. The charge density input is updated in subroutine mix as a mixture of the current input charge density (CDINPn) and output charge density (CDOUTn), and written to CDINP(n+1).
File format
For each of the electron spins (1 for unpolarized, 2 for spin-polarized)
(a): Identification string
Three lines of (3f15.9): Cartesian components of the lattice vectors
(2i5): number of atoms, number of electron spins
(Number of atoms) lines of (3f15.9): atomic position of each atom in lattice coordinates
(i10,2i5): number of stars of G-vectors, spin index, number of windows (1 in version 1.00)
For each window
(Number of stars) / 4 lines of (4d20.13): charge density in reciprocal space
The file CDOUTn contains the output charge density for the n-th self-consistency iteration. The charge density output is updated in subroutine charge.
File format
For each of the electron spins (1 for unpolarized, 2 for spin-polarized)
(a): Identification string
Three lines of (3f15.9): Cartesian components of the lattice vectors
(2i5): number of atoms, number of electron spins
(Number of atoms) lines of (3f15.9): atomic position of each atom in lattice coordinates
(i10,2i5): number of stars of G-vectors, spin index, number of windows (1 in version 1.00)
For each window
(Number of stars) / 4 lines of (4d20.13): charge density in reciprocal space
EIGVAL is a direct access unformatted file containing the band eigenvalues. Each k-point, (for spin polarized up and down are separate), has a record in EIGVAL.
Unformatted direct access file used to store the eigenvectors that processor n is reponsible for. These files are potentially large, and are normally distributed across the local file systems of the SP nodes on which the code is run. That is processor n is responsible for file EVEC-n and stores it in it's scratch area (e.g. /scratch2 on the ASC SP2 machine.
The input file INFILE contains parameters describing the physical system and the calculations for the DoD Planewave run. INFILE may be constructed using the form in this WWW server.
File format
(a20,l5,2i5,f10.0,l5,i5): Identifier, initialize, exchange-correlation
index, number of spins, magnetic field, style, LWDA
Identifier: a character string that describes the calculation
Initialize: a logical flag that indicates that the wave functions should
be initialized
Exchange-correlation index: an integer indicating the type of
exchange-correlation function
0 - x-alpha, 1 - Wigner interpolation formula, 2 - Hedin-Lundqvist, 3 -
Perdew 91, 4 - Perdew-Zunger
Number of spins: number of electron spins (1 for unpolarized, 2 for
polarized calculations)
Magnetic field: strength of the applied magnetic field
Style: a logical variable (not used in version 1.0)
LWDA: an integer controlling whether to do LDA or WDA calculations, and
if WDA which version to use. This is not functional in version 1.00 of
DoD Planewave.
(f10.0,i5): Scale, lattice
Scale: scale factor for lattice vectors
Lattice: index of lattice type
0 - no special type, 2 - body-centered cubic, 4 - hexagonal, 7, 8, 9 -
body-centered tetragonal
If lattice is hexagonal (lattice = 4 in previous line),
(2f10.0): a, c
A, C: lattice parameters of the hexagonal lattice
Else
Three lines of (3f10.0): the lattice vectors of the cell in Cartesian form
(i5): Number of inequivalent atoms in the cell
For each inequivalent atom:
(2f10.0,2i5): Charge, core radius, maximum angular momentum, local l
value
Charge: ionic core charge of the atom
Core radius: radius of the pseudopotential core
Maximum angular momentum: largest l-value of nonlocal pseudopotential
Local l value: value of l for local pseudopotential
(3f10.0): Position of atom in lattice coordinates
(20i5): Number of windows, filling for each window
(i5,l5): Number of k-points, NEWK
Number of k-points, NK:
NK < 0: Generates inequivalent special k-points and weights in irreducible Brillouin zone using the grid dimensions in following line. The wave functions at the |NK| k-points following the grid dimensions are also computed.
NK = 0: Generates inequivalent special k-points and weights in irreducible Brillouin zone using the grid dimensions in following line.
NK > 0: Uses the inequivalent special k-points and weights in the following NK lines for the calculation.
NEWK: logical flag (not used in version 1.0)
If NK <= 0,
(3i5): dimensions used to generate the inequivalent k-points
If NK <> 0,
for each inequivalent k-point
(4f10.0): potential G, basis G, band energy, Fermi temperature
Potential G: maximum G magnitude for charge density and potential
calculations
Basis G: maximum G magnitude for basis set
Band energy: maximum value of electronic bands
Fermi temperature: broadening parameter, kT, to compute Fermi energy
and in integrations over occupied states, e.g. for the charge density.
(6i5): M1, M2, M3, MX1, MX2, MX3
M1, M2, M3: dimensions of the Fourier transform grid for the charge
density and wave functions
MX1, MX2, MX3: dimensions of the Fourier transform grid for
operating the nonlocal pseudopotential in real space
(2i5,f10,i5) NIT, MIX, ALPHA, IREF
NIT: Number of self-consistent cycles to do
MIX: Integer; 0 for straight mixing (not recommended), 1 for Broyden Mixing
ALPHA: Mixing fraction (initial for Broyden's)
IREF: Number of eigenvector refinements per SCF cycle
Sample INFILE for a self-consistent calculation for hcp Ru metal. This shows the use of the hexagonal lattice input option.
Generated File T 2 1 0.0000 T 0
1.889727 4
2.7240 4.3320
1
44. 0.0000000 2 2
.33333333 .66666667 0.2500000
1 0
0 F
12 12 12
14. 6. 50.0 0.0010
24 24 48 16 16 32
8 1 0.25 3
Sample INFILE for a BaO supercell:
BaO test T 2 1 0.000 T 0 ini,cor,jsp,hfld,sty,wda
9.6000 20
-1.0 1.0 1.0
1.0 -1.0 1.0
1.0 1.0 -1.0
6
56. 1.8000000 2 2
0.000 0.000 0.000
56. 1.8000000 2 2
0.500 0.500 0.000
56. 1.8000000 2 2
0.500 0.250 0.250
8. 1.4000000 2 1
0.250 0.250 0.000
8. 1.4000000 2 1
0.500 0.500 0.500
8. 1.4000000 2 1
0.250 0.500 0.750
1 0
1 F
0.00 0.00 0.00 1.00
23.50 11.0000 10. 0.002
144 144 144 96 96 96
12 1 0.15 3
Main output file. This file is a log of what DoD Planewave did and what results it generated. This file is intended to be self explanatory.
Log files from non-root processors. These files (one per processor, except processor 0) are intended to be read along with the main log file, INFO.
Unformatted, distributed direct access file using to store basis set related information. This includes the number of planewaves, their indexing relative to the FFT meshes and various maps to other formats. There is one record per k-point in the calculation. These are distributed among the processors in a cyclic fashion. LBAS-n is the portion assigned to processor n.
The output file PLFILE is an unformatted dump file reserved for future use by a graphical back-end to the DoD Planewave code.
The output file QLMT is a short form listing of the current band eigenvalues produced by DoD Planewave. The format is intended to supply information that can be used to produce band structure plots, densities of states, Fermi surfaces plots etc. Some fields contain fixed numerical values, e.g. zero or one, to maintain back compatability with old plotting routines keyed to other electronic structure codes.
Format:
First Line (4I5): Number of spins, Number of Windows, 0, 1
Second Line (I5): Number of K-Points in the file
The following is repeated for each k-point
(4f10,i10,f10)Kx,Ky,Kz components in reciprocal lattice units, weight, number of bands, weight (repeated).
Then for each band two lines:
(2f10)Eigenvalue, 1.00
(4f10)0.00
The input file SPCGRP contains the symmetry operations of the space group of the lattice.
Some SPCGRP files are now provided by a link on this server.
File format
First line:
(a10, i5, 5x, 3f10.0): Group name, number of operations, shift of origin
Group name: name of the space group (treated as a comment)
Number of operations: the number of symmetry operations in the space
group
Shift of origin: an optional shift of the origin of the symmetry operations
relative to the origin used for the atomic coordinates given in the
INFILE
Number of operations times three (3) lines:
(3f20): Rotation matrices
Rotation matrices: the 3x3 matrices that define the rotations of the
symmetry operations in Cartesian coordinates. These must be the same
coordinates that are used in the definition of the lattice vectors in the
INFILE
Number of operations/3 lines:
(9f8): Nonprimitive translation vectors
Nonprimitive translation vectors: the nonprimitive translation vectors
associated with each of the previous rotation matrices. These translations
are given in lattice coordinates, i.e. in terms of the lattice vectors.
The translation vectors for three operations are packed onto each line
in sequential order.
The following is an example for the Zinc Blende (ZnS, GaAs) Structure:
Lattice Vectors (in INFILE, the scale, not shown, is set to a):
0.00 0.50 0.50
0.50 0.00 0.50
0.50 0.50 0.00
SPCGRP file
ZnS 24 0.000 0.000 0.000
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 -.1000000000D+01
0.0000000000D+00 0.1000000000D+01 0.0000000000D+00
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
-.1000000000D+01 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.1000000000D+01
0.0000000000D+00 -.1000000000D+01 0.0000000000D+00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.50 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50
0.00 0.50 0.00 0.00 0.00 0.50 0.50 0.00 0.00
0.00 0.50 0.00 0.00 0.00 0.50 0.50 0.00 0.00
0.50 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50
0.00 0.00 0.50 0.50 0.00 0.00 0.00 0.50 0.00
0.00 0.00 0.50 0.50 0.00 0.00 0.00 0.50 0.00
The input file VPQX[x] contains the atomic pseudopotential information for the atom with atomic symbol X[x] (e.g. H, Na, F).
File format
(a2): Atomic symbol for atom
(i5,f12.0,i5,2f10.0,/,3f20.0,i5): NQL, DELQ, JRI, DX, RMT, VQL0S, VQL0P,
VQL0D, IZV
where
NQL: number of points for nonlocal pseudopotential in reciprocal space
DELQ: spacing of points for reciprocal space mesh. The mesh starts at G=0 and contains the Fourier transform at NQL uniformly spaced (by DELQ) mesh points.
JRI: number of radial points for nonlocal pseudopotential in real space
DX: spacing of radial points for logarithmic real space mesh
RMT: core radius of atomic pseudopotential
VQL0S, VQL0P, VQL0D: s, p, d nonlocal pseudopotential values at G=0
IZV: ionic core charge
NQL / 4 lines for each angular momentum (s, p, d)
(4f20.0): nonlocal pseudopotential value at each reciprocal space grid
point. The format of a read of the pseudopotential is:
read(8,'(4f20.0)')(pslocs(j,n),j=1,nql(n)) ! read s component
read(8,'(4f20.0)')(pslocp(j,n),j=1,nql(n)) ! read p component
read(8,'(4f20.0)')(pslocd(j,n),j=1,nql(n)) ! read d component
PSNLOC
JRI / 4 lines for each angular momentum (s, p, d)
(4f20.0): nonlocal pseudopotential value at each real space logarithmic grid
point. These lines may be read as follows:
read(8,'(4f20.0)')(psnloc(j,0,n),j=1,jri(n))
read(8,'(4f20.0)')(psnloc(j,1,n),j=1,jri(n))
read(8,'(4f20.0)')(psnloc(j,2,n),j=1,jri(n))
DCR
JRI / 4 lines
(4f20.0): Pseudocore charge density value at each real space logarithmic grid
point. This is zero if no core correction is to be used.
DVR
JRI / 4 lines
(4f20.0): Valence charge density value at each real space logarithmic grid
point.
DCRQ
JRI / 4 lines
(4f20.0): Fourier transform of DCR tabulated at each reciprocal space point.
DVRQ
NQL / 4 lines
(4f20.0): Fourier transform of DVR tabulated at each reciprocal space point.
WCRF is an unformatted file used by DoD Planewave. It stores the charge density from each window on the real space mesh. This is to be used in calculating the total energy and the distance between input and output charge densities in SCF runs.
Unformatted file used by DoD Planewave. It stores, in the real space mesh representation, the potential and/or exchange correlation energy density calculated in subroutine vgen.
Last Modified: July 25, 1997