LMTOTips
Tip Quick Clicks:
Visualing the Unit Cell
Monitoring convergence
Fixed Spin Moment calculations
Perdew-Wang GGA patch
Fermi surface integrations
Equate Atom Types
Volume Optimization
Visualizing the Unit Cell (JMS
2/22/02)
This set of scripts and FORTRAN code is useful for converting the atomic
coordinates in the CTRL file into an xmol compatible
format. The underlying production of the xmol file is carried out with
Erwin's "xmp" program which uses an input."case" file.
In this case the default file "input.tmp" is produced. The size and
shape of the output xmol file (number of periodic images,
cartesian cell vs unit cell, etc.) can be controlled by the "xmolnext"
or "xmolside" parameters. See "input.tmp" for default
suggested values.
1) "ctrl2ab" :produce "input.tmp" from "CTRL file ctrl2ab
2) "xmp" source : unpack in $(HOME)/bin. change to xmol_prepsrc and
type "make" xmp.tar.gz
3) driver script to run ctrl2ab and xmp ctrl2xmol
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Monitoring convergence (IIM
2/22/02)
This set of awk scripts is useful for monitoring the essential parameters
during the SCF loop.
1) Set verbosity to 20
2) Set outputs to * (STDOUT); redirect as in lm.run>out& or lm.run>>out&
3) run awk as in awk -f a out or awk -f b
out or awk -f x out.
Script a prints out the following parameters (at each iteration): Volume,
energy, total mag. moment, partial magnetic moments,
and the list of atoms at the last iteration
Script b prints out the following parameters (at each iteration): Iteration
number, volume, energy deviation, charge density deviation, total moment.
At the ends it prints out the status message, volume, energy, final
deviations, moment, and the number of k-points (useful for archival purposes
as in
awk -f b out | tai -1 >>archive
Script x is used with the conjunction of my fixed spin
moment patch. It works the same way as b, except in the last line it
prints out the (fixed) moment, energy, constraint field, energy without
energy of the interaction with the constraint field, and the number of
k-points.
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Fixed spin moment calculations (IIM 2/22/02)
This patch does what it says for LMTO
4.7.
Copy the files in the patch to their respective directories changing
.fix to .f
There is a new token in the START group, POL= [moment in Bohr magnetons]
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Perdew-Wang GGA (IIM 2/25/02)
The standard LMTO distribution does not have either Perdew-Wang or
PBE GGA, only the old Perdew-Yu. While PW and PBE are essentially the same,
PY differs somewhat. This patch changes PY for the
NONLOC=T NRXC=2 setting to PW. It goes into the ATOM source directory.
Contact the contributors: IIM (Privacy Advisory)
Fermi surface integrations (IIM 2/25/02)
There is a suite of programs for processing LMFS files produced by
the FS=T switch. They are versatile and can be easily modified to integrate
a delta- or theta function with a k-dependent weight function, or a product
of a delta function and either a theta or a delta function. They all take
at additional input file, LMFSINIT, with the following syntax:
[a]
!lattice parameter in bohrs
emin emax ne ! vary EF between EF0+emin and
EF0+emax with ne steps.
n1 n2 ! take bands between n1 and
n2. If n1=0 and n2=0, use all bands theat cross at least one energy between
emin and emax.
All programs create an LMFSOUT file, identical in structure to the LMFS,
but including only the bands that had been actually used in the calculation,
and a file DAVID which has the k-points listed in the reciprocal lattice
coordinates, as opposed to the Cartesian coordinates in LMFS. Most programs
accept either format. Examples of the programs in the suite, to be found
in ~mazin/FS, include veltnew.f, which computes DOS=<N>, as well
as <NV2>for all three directions and the number of states,
hall conductivity, thermopower, and generalized DOS for extended Stoner
calculations.
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Equate atomic types (JMS 2/28/02)
Simple script to simply read the CTRL file and report the atomic positions
for all atoms with a given atomic number. Useful for processing a CTRL file
that has non-identical atomic sites; outputs the atomic coordiantes to
standard output. lmchg
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Optimize (JMS 2/28/02)
Script to run the LMTO ground state program for a series of lattice
constants, allowing for specification of non-default atomic configurations.
Edit to your liking. Optimize
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Last updated 28 Feb 2002