scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

some more documentation

This commit is contained in:
Ivan Carnimeo 2022-01-21 15:07:44 +01:00
parent 9aae9eed6f
commit 4a6ce35c51
1 changed files with 58 additions and 25 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

83
PP/Doc/INPUT_BAND_INTERPOLATION.def
View File

@ -23,16 +23,11 @@ input_description -distribution {Quantum Espresso} -package PWscf -program band_
(2) do a NSCF (or Bands) calculation on the same uniform grid adding virtual orbitals
(3) call the interpolator from the folder in which the pwscf.xml file is present
Four interpolation methods have been included:
idw : inverse distance weighting interpolation
idw-sphere : inverse distance weighting interpolation inside a sphere of given radius
fourier : band energies, as functions of k, are expanded in reciprocal space
using a Star function basis set (from D. D. Koelling, J. H. Wood, J. Comput. Phys., 67, 253-262 (1986))
fourier-diff : conceptually similar to the previous one, but with a slightly different algorithm
(from Pickett W. E., Krakauer H., Allen P. B., Phys. Rev. B, vol. 38, issue 4, page 2721, 1988))
Four interpolation methods have been included (see @ref method).
The interpolated band structure in eV units is written in a file named [method].dat
(e.g. fourier-diff.dat for the fourier-diff method) that is plottable with Grace or Gnuplot (e.g. xmgrace -nxy fourier-diff.dat)
(e.g. fourier-diff.dat for the fourier-diff method) that is plottable with Grace or Gnuplot
(e.g. xmgrace -nxy fourier-diff.dat)
@b {Structure of the input data:}
============================
@ -64,13 +59,16 @@ input_description -distribution {Quantum Espresso} -package PWscf -program band_
info { Available options are: }
opt -val 'fourier-diff' {
band energies, as functions of k, are expanded in reciprocal space using a Star function basis set
(algorithm from Pickett W. E., Krakauer H., Allen P. B., Phys. Rev. B, vol. 38, issue 4, page 2721, 1988 }
(algorithm from Pickett W. E., Krakauer H., Allen P. B., Phys. Rev. B, vol. 38, issue 4, page 2721, 1988,
https://link.aps.org/doi/10.1103/PhysRevB.38.2721 )}
opt -val 'fourier' {
band energies, as functions of k, are expanded in reciprocal space using a Star function basis set
(algorithm from D. D. Koelling, J. H. Wood, J. Comput. Phys., 67, 253-262 (1986) }
(algorithm from D. D. Koelling, J. H. Wood, J. Comput. Phys., 67, 253-262 (1986).
https://ui.adsabs.harvard.edu/abs/1986JCoPh..67..253K }
opt -val 'idw' {
inverse distance weighting interpolation with Shepard metric
(ACM 68: Proceedings of the 1968 23rd ACM national conference, January 1968, Pages 517–524, https://doi.org/10.1145/800186.810616 ) }
(ACM 68: Proceedings of the 1968 23rd ACM national conference, January 1968, Pages 517–524,
https://doi.org/10.1145/800186.810616 ) }
opt -val 'idw-sphere' {
inverse distance weighting interpolation inside a sphere of given radius }
}
@ -78,16 +76,18 @@ input_description -distribution {Quantum Espresso} -package PWscf -program band_
var miller_max -type INTEGER {
default { 6 }
info { The maximum Miller index used to automatically generate the set of symmetry inequivalent Star vectors (only for @ref method == 'fourier-diff' or 'fourier') }
info { The maximum Miller index used to automatically generate the set of symmetry inequivalent Star vectors
(only for @ref method == 'fourier-diff' or 'fourier') }
}
var check_periodicity -type LOGICAL {
default { .FALSE. }
info { If .TRUE. a (time consuming) step is performed, to check whether all the Star functions have the correct lattice periodicity
(only for @ref method == 'fourier-diff' or 'fourier') .
info { If .TRUE. a (time consuming) step is performed, to check whether all the Star functions have
the correct lattice periodicity (only for @ref method == 'fourier-diff' or 'fourier') .
For automatically generated Star functions this should never occur by construction, and the program will stop and exit
in case one Star function with wrong periodicity is found (useful for debugging and program sanity check).
For automatically generated Star functions this should never occur by construction, and the program
will stop and exit in case one Star function with wrong periodicity is found (useful for
debugging and program sanity check).
If additional user-defined Star vectors are specified (see optional card @ref USER_STARS),
the program will print a WARNING in case one Star function with wrong periodicity is found. }
@ -100,11 +100,11 @@ input_description -distribution {Quantum Espresso} -package PWscf -program band_
var scale_sphere -type INTEGER {
default { 4.0d0 }
info { The search radius for @ref method == 'idw-sphere', is Rmin * scale_sphere, where Rmin is the minimum distance found
between the uniform grid of k-points.
info { The search radius for @ref method == 'idw-sphere', is Rmin * scale_sphere, where Rmin is the
minimum distance found between the uniform grid of k-points.
If scale_sphere is too small, some k-points of the path might not see enough uniform grid points to average energies,
whereas for large values the method becomes equal to @ref method == 'idw'. }
If scale_sphere is too small, some k-points of the path might not see enough uniform grid points
to average energies, whereas for large values the method becomes equal to @ref method == 'idw'. }
}
}
@ -117,20 +117,53 @@ input_description -distribution {Quantum Espresso} -package PWscf -program band_
roughness will be used with @ref RoughN == 1 and @ref RoughC(1) == 1.0d0.
}
syntax {
line { var RoughN -type INTEGER { info {Number of terms included in the roughness functional } } }
line { var RoughN -type INTEGER {
default { 1 }
info {Number of terms included in the roughness functional } }
}
table RoughC {
cols -start 1 -end RoughN {
rowgroup -type REAL {
info {Coefficients for the terms included in the roughness functional. If 'automatic' is specified, default coefficients will be used}
default { 1.0d0 }
info {Coefficients for the terms included in the roughness functional.
They can be explicitely given or 'automatic' can be specified instead of numbers
to use default coefficients. }
row RoughC
}
}
}
}
}
}
}
card USER_STARS {
card USER_STARS {
label { Optional card, used only if @ref method == 'fourier-diff', or 'fourier', ignored otherwise ! }
syntax {
line {
var NUser -type INTEGER {
default { 0 }
info {Number of supplied additional Star vectors.}
}
}
table kpoints {
rows -start 1 -end NUser {
colgroup -type REAL {
col vec_x
col vec_y
col vec_z
info {
Additional user-defined Star vectors that are added to the
automatically generated ones to augment the Star functions
basis set.
You might also want to check @ref check_periodicity when providing
user-defined Star vectors.
}
}
}
}
}
}
card K_POINTS {