Table of Contents

EMTO

… some info about the Emto code …

Obtaining EMTO package

On the Kappa cluster

/software/testing/EMTOx

Within the sub-directories you will find lots of example files.

Basics of EMTO calculations

EMTO calculations are done by four separate programs:

  1. kstr
  2. shape
  3. kgrn
  4. kfcd

The first two only mostly depend on the lattice structure and size of the basis set. Therefore, you may run them once for a particular system and use the files for all compositions and volumes.

Below you will find some example files for non-magnetic fcc-FeNi.

KSTR

fcc.dat In the kstr input file you specify the crystal structure and the size of the basis set. More info:

SHAPE

fcc_shape.dat In order for the full charge density scheme to be used, shape functions need to be calculated for the particular crystal structure.

KGRN

The program kgrn takes a .dat file as input. See the following example file: 2.58.dat See kgrn_doc.txt for brief documentation.

Setting up your system:

AFM..=  P,F

Determines if the calculation is spin polarised (F) or not (P).

SWS....= 2.58

The Wigner-Seitz radius.

Sort:  information for alloy:                                        *
******************************SS-screeining*|***Magnetic structure ***
Symb  IQ  IT ITA NRM  CONC      a_scr b_scr |Teta    Phi    FXM  m(split)
Fe     1   1   1   1  0.500     0.650 1.000  0.0000  0.0000  N   0.000
Ni     1   1   2   1  0.500     0.650 1.000  0.0000  0.0000  N   0.000
**********************************************************************

Exchange-correlation functional

IEX...=  4,7

Parameters controlling the accuracy

K-points
KMSH...= G IBZ..=  2 NKX..=  0 NKY..=  9 NKZ..=  0 FBZ..=  N

To generate .dat files for different volumes in an easy way, you can use the script datfiles.volume.sh,

datfiles.volume.sh

which is described in the tutorial here.

KFCD

After finishing KGRN, you need to evaluate total energy with KFCD, which uses the so-called full-charge density technique. If you have used the script datfiles.volume.sh, to generate files, the necessary kfcd .dat files will be found in the directory kfcd, within the directory where you did the kgrn calculations. In fact, if you used submit.sh with the setting MODE=B, the kfcd calculations are done automatically and are probably finished by the time you finish reading this sentence.

Convergence

… converging is important …