Importing Input files

Command summary

The tutorial starts under the heading “Tutorial”; you can see a synopsis of the commands by clicking on the box below.

Build a simple input file from an init file

cp ~/lm/testing/init.bi2te3
blm --express bi2te3

Input file from init file, complex case

cp ~/lm/testing/init.sbsei .
blm --gw --addes --fixpos:tol=1e-2 --scalp=1 --xshftx=0,0,-0.0398106/2 --wsitex init.sbsei

Input file from init file, magnetic ASA

cp ~/lm/testing/init.fept .
blm --mag --asa --gf --nk=10 fept

Input and/or site files from cif file

cp ~/lm/testing/cif2cell.batio3 .
cif2init cif2cell.batio3
mv init init.batio3
blm --noshorten --wsitex batio3
cp ~/lm/testing/cif2cell.batio3 .
cif2site cif2cell.batio3

Input and/or site files from POSCAR file

cp ~/lm/testing/POSCAR.zn3as2 POSCAR
poscar2init > init.zn3as2
blm --express=0 zn3as2 --fixpos:tol=1e-6 > out.zn3as2
cp actrl.zn3as2 ctrl.zn3as2
lmchk ctrl.zn3as2 --fixpos:tol=1e-6 --shell:r=.2 >> out.zn3as2

cp ~/lm/testing/sitein.fe2p .
blm fe2p --rdsite --express=1 --mag --findes --asa --omax=.00


Table of Contents


Preliminaries

The input file structure is briefly described in this lmf tutorial for Pbte, which you may wish to go through first.

Executables blm, lmchk, lmfa, and lmf are required and are assumed to be in your path.


Tutorial

1. Basic input file from init file

Cut and past the box below into init.bi2te3, or copy ~/lm/testing/init.bi2te3 into your working directory

# from http://cst-www.nrl.navy.mil/lattice/struk/c33.html
# Bi2Te3 from Wyckoff
% const a=4.3835 c=30.487 uTe=0.788 uBi=0.40
LATTICE
   SPCGRP=R-3M
   UNITS=A
   A={a} C={c}
SITE
    ATOM=Te X=0     0    0
    ATOM=Te X=0     0   {uTe}
    ATOM=Bi X=0     0   {uBi}

Create a simple skeleton input file

blm --express bi2te3

2. Input file from init file, complex case

First obtain your input file, which for this example will be init.sbsei, which can be found in the /testing/ directory within your lm repository. Copy this file in to your working directory and run:

blm --gw --express --addes --fixpos:tol=1e-2 --scalp=1 --xshftx=0,0,-0.0398106/2 --wsitex init.sbsei

Where, for sbsei in particular, we use –gw to add GW related tags, –addes to add tags used for empty spheres later on and the rest to modify values in the input file as needed. We then do the general steps to complete our ctrl file:

cp actrl.sbsei ctrl.sbsei
lmfa sbsei
cp basp0.sbsei basp.sbsei
lmfa sbsei

Then copy the resulting GMAX (the higher, if there are two) output in to the relevant field in your ctrl.sbsei.

3. Input file for magnetic ASA from init file

First obtain your input file, which for this example will be init.fept, which can be found in the /testing/ directory within your lm repository. Copy this file in to your working directory and run:

blm --mag --asa --gf --nk=10 --express fept

Specifically, the –mag and –asa switches to blm tell it to prepare for a spin polarized calculation and generate the input file for ASA. We then run the commands needed to finalize the ctrl file:

cp actrl.fept ctrl.fept
lmfa fept
cp basp0.fept basp.fept
lmfa fept

Then copy the resulting GMAX (the higher, if there are two) output in to the relevant field in your ctrl.fept.

4. Input file and/or site from cif file

First you must obtain or generate your cif2cell file. In this tutorial we will use an example cif2cell file, ciff2cell.batio3, generated with the ciff2cell tool for converting CIF files to cif2cell files. You can find this file in the lm in the /testing/ folder.

We then generate the init file from the cif2cell:

cif2init cif2cell.batio3

Which generates our init.batio3 file. We can use this to generate the actrl file with blm:

blm --noshorten --wsitex batio3

Generating a actrl.batio3 file. From this we can follow the steps outlined in (1) or (2) of this tutorial to get a ctrl.batio3 file.

To generate a site file from the same cif2cell file, we use a similar command:

cif2site cif2cell.batio3

Which generates our site.batio3 file. From this you may have a use for the site file directly, or you can use a site file to generate a ctrl.batio3 file, (7) explains this.

5. Input file from POSCAR file

For this input file we need a POSCAR file. We will use the example POSCAR file for Zn3As2 found in /testing/POSCAR.zn3as2 in the lm repository. We copy this to our working directory and name it POSCAR.

We then convert the POSCAR file to an init file with the command:

poscar2init

Notice the lack of command line switches - this tool only takes files named POSCAR and does not differentiate whether they are POSCAR.[material]. We can then use the blm tool to translate this init.zn3as2 file to an actrl.zn3as2 file:

blm --express=0 zn3as2 --fixpos:tol=1e-6

And then follow steps shown in (1) or (2).

6. Site file from POSCAR file

For this input file we need a POSCAR file. We will use the example POSCAR file for Zn3As2 found in /testing/POSCAR.zn3as2 in the lm repository. We copy this to our working directory and name it POSCAR.

We then convert the POSCAR file to an site file with the command:

poscar2site

Notice the lack of command line switches - this tool only takes files named POSCAR and does not differentiate whether they are POSCAR.[material]. This generates our site.zn3as2 file. From this you may have a use for the site file directly, or you can use a site file to generate a ctrl.zn3as2 file, (7) explains this.

7. input file file from site file

This tutorial will look at the material fe2p. We will need a site file, which we shall find in /testing/sitein.fe2p in the lm repository. We copy this to our working directory and run:

blm $ext --rdsite --express=1 --mag --findes --asa --omax=.00

Which generates an actrl.fe2p file, follow the steps in (2) to fully complete the ctrl.fe2p file.


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