User's Manual

of
RS-LMTO-ASA program

February 2008

RSLMTOASA

User's Manual
of
RS-LMTO-ASA program

Contents

1. Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.

Codes to perform Real-Space Linear Muffin Tin Orbital (RS-LMTO-ASA) electronic structure
calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

* PART I - EXPLAINS HOW TO PREPARE FILES FOR A RS-LMTO-ASA RUN. . . . . . . . . . . . .

I.1) BUILD CLUSTER (step 1)

I.1.A) Bulk systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
I.1.B) Surface systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
I.1.C) Impurities embedded in bulk . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
I.1.D) Defects (Impurities, adatoms, nanoclusters, etc) embedded in surfaces . . .

2
3
3
4

I.2) BUILD MATRIX FOR ELECTROSTATIC POTENTIAL VES (step 2) . . . . . . . . .

I.2.A) Bulk systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
I.2.B) Surface systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
I.2.C) Impurities embedded in bulk . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
I.2.D) Impurities (adatoms) embedded in surfaces . . . . . . . . . . . . . . . . . . . . . . . . . . .

4
4
5
5
6

I.3) BUILDS STRUCTURE CONSTANT SBAR BY DIRECT INVERSION (step 3)

I.3.A) Bulk systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
I.3.B) Surface systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
I.3.C) Impurities embedded in bulk . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
I.3.D) Impurities (adatoms) embedded in surfaces . . . . . . . . . . . . . . . . . . . . . . . . . . .

7
7
7

* PART II - EXPLAINS HOW TO RUN THE SELF-CONSISTENT RS-LMTO-ASA CODES . . . .

Collection of utilities
Post-processing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
lzav.x . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
ldos.x . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
report.x . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
energy.x . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

11
11
11
11
11

Some practical advice . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

11

INFORMATION ON DIMENSION LIMITATIONS, MPI, hoh . . . . . . . . . . . . . . . . . . . . . . . . . . . .

12

RSLMTOASA

ABSTRACT HOW TO
A) Bulk . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
B) Impurities in Bulk . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
C) Surface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D) Defects on Surfaces . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

13
13
13
13

3. Structures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

15

4. Input and output file examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

20

4.1 data. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
data-bcc.. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
data-fcc.. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
data-zrfe2. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

20
20
20
21

4.2 clusup.ctr. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . .
clusup.ctr_fcc001. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
clusup.ctr_fcc110. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
clusup.ctr_fcc111. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
clusup.ctr_fcc001- 2 empty spheres . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

22
22
23
24
25

4.3 size

. . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
size.cu_bulk . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

26
26

4.4 sizelay. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
sizelay-pd001 . . . . ... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

27
27

4.5 control. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
control.Fe_bulk . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
control.Cu_bulk/SR . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
control.Cu_surf . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
control.Cr_on_Cu_surf . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

28
28
31
32
33

4.6 inclu . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . .

34

4.7 on screen output from newclu.x. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

35

4.8 clust. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . .

36

4.9 self . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
self (example for Fe bulk). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
self (example for Pt surface).. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

37
37
39

4.10 direct . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . .

41

4.11 at1, at2, at3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

at1 (example for Zr) . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
at1 (example for empty sphere - 1). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
at2 (example for empty sphere - 2). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
at3 (example for Cu surface) . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

43
43
45
45
46

ii

RSLMTOASA

4.12 uppar . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
uppar (example for Fe-bulk) . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
uppar (example for Cu surface with 2 empty sphere layers and 3 Cu layers) . . . . . .
uppar (example for 3 Cr adatoms on Cu surface with 2 empty sphere layers and 3
Cu layers) . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . .
.
4.13 dwpar . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4.14 alelay.dat . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
alelay.dat (example for (001) fcc surface ) . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
alelay.dat_bcc001 (example for (001) bcc surface ). . . . . . . . . . . . . . . . . . . . . .
alelay.dat-fcc110 (example for (110) fcc surface ). . . . . . . . . . . . . . . . . . . . . . .
alelay.dat_fcc111 (example for (111) fcc surface ) . . . . . . . . . . . . . . . . . . . . . .

47
47
48

4.15 bulcri . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . .

55

4.16 noncol . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . .

57

4.17 str.out (output from structb.x program) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . .

58

4.18 ctrdos ( input for lzav.x program (pos-proceeding) ) . . . . . . . . . . . . . . . . . . . . . . . . .. . . .

59

4.19 ginfo ( output for lzav.x program (pos-proceeding) ) . . . . . . . . . . . . . . . . . . . . . . . . .. . . .

60

4.20 eximag (output gives main results after each iteration) . . . . . . . . . . . . . . . . . . . . . . . . .. .

eximag (example for Fe_bulk) .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
eximag (example for Cu_surface: 2 layers of empty spheres, 3 layers of Cu) ..

61

49
50
51
51
52
53
54

63

iii

RSLMTOASA

1. Introduction
This is a user's manual for the programs used to calculate electronic structure by
means of the real space - linear muffin-tin orbital - atomic sphere approximation method
(RS-LMTO-ASA).
The RS-LMTO-ASA approach, a first-principles method which allows us to obtain
the electronic structure of metallic systems directly in real space, was developed by the
group of Prof. Dr. Sonia Frota-Pessa at the Physics Department of the University of S.
Paulo, Brazil. It is based on the LMTO-ASA theory but uses the recursion method to solve
the eigenvalue problem directly in real space.
Concerning structures the method can be applied to treat bulk, surfaces, multilayers,
sandwiches and free clusters as well as nanostructures embedded in these systems. In terms
of properties, the RS-LMTO-ASA has been applied to obtain local spin and orbital
moments, the exchange coupling J between different sites, defect formation energies,
hyperfine interactions such as electric field gradients, isomer shifts and hyperfine fields. In
collaboration with Prof. O. Erikssons group in Uppsala, Sweden, the RS-LMTO-ASA
approach was extended to allow the calculation of the magnetic properties of non-collinear
systems.
Over the years the following people have written, corrected or made additions to
the program: S. Ferreira, J. Duarte Jr., M. S. Methfessel, P. R. Peduto, H. M. Petrilli, S. B.
Legoas, A. B. Klautau, A. Bergman.
The program is divided into two main parts:
PART I - EXPLAINS HOW TO PREPARE FILES FOR A RS-LMTO-ASA RUN
and
PART II - EXPLAINS HOW TO RUN THE SELF-CONSISTENT RS-LMTOASA CODES
The codes, as well as input and output files for each step are described below.

RSLMTOASA

2. Codes to perform Real-Space Linear Muffin Tin Orbital (RS-LMTOASA) electronic structure calculations
* PART I - EXPLAINS HOW TO PREPARE FILES FOR A RS-LMTO-ASA RUN
The PART I of the program is split into three parts:
I.1) Build the Cluster (step 1):
generates a large cluster to simulate the system for the real space recursion
procedure.
I.2) Build the Madelung Matrix associated with the electrostatic potential
(VES) (step 2):
generates the matrix which will be used to find VES at every inequivalent site, due
to point charges at all sites. (uses Ewald summs)
using direct inversion (step
I.3) Build the structure constant matrix Sbar (
3):
finds the structure constant for the most localized (TB) LMTO representation which
is needed to construct the RS-LMTO-ASA Hamiltonian.
Note: Step 2 and 3 could be in different order.
I.1) BUILD CLUSTER (step 1)
I.1.A) Bulk systems

CODE .................................. bravais.f

bravais.x | Builds cluster 'clust' from Bravais vectors and basis vectors in 'data'
INPUT FILE............................. data
data: gives unit vectors and the number and position of atoms in unit cell and the potential
parameter type (IZP) and structure constant type (NO) for each atom. The radius RC, which
determines the minimum distance of central atoms in the unit cell to the surface of the
cluster is also given.
OUTPUT FILE............................ clust
clust: characterizes the cluster giving the number of atoms and the coordinates potential
parameter type IZP and structure type NO for each atom.

RSLMTOASA

I.1.B) Surface systems

1. Run bravais.x : (fcc, or bcc, or hcp) cluster created in 'clust' from information in 'data'.
(section I.1.A)
2. Copy 'clust' to 'clu0' for input for surface building program.
CODE .................................. buildsurf.f
buildsurf.x | Builds surface from bulk cluster 'clu0' and 'clusup.ctr' as input.
INPUT FILES............................. clu0
............................. clusup.ctr
clu0: clust file created with bravais.x
clusup.ctr: defines the surface direction, the step from one layer to the adjacent one, the
number of layers, the coordinates potential parameter type IZP for each layer.
OUTPUT FILE............................ clust
.............................atomch.d
clust: characterizes the cluster giving the number of atoms and the coordinates potential
parameter type IZP and structure type NO for each atom, specifying each surface layer.
atomch.d: indicate each characteristic type of atom (to be used in control file)

I.1.C) Impurities embedded in bulk

1. Run bravais.x: (fcc, bcc or hcp) cluster created in 'clust' from information in 'data'.
2. Copy 'clust' to 'clu0' for input to sorting program.
3. Run newclu.x: Sorts 'clu0' to 'clust' according to info in 'inclu' and 'control'.
CODE .................................. newclu.f
newclu.x | Sorts 'clu0' to 'clust' cluster according to information in 'inclu' and 'control'
INPUT FILES............................. clu0
............................. inclu
............................. control
clu0: clust file created with bravais.x
inlcu: defines the impurities sites
control: uses the three first lines on file control, which gives lattice parameter, average
Wigner Seitz Radius, the size of the cluster to be inverted around each atom (given by R2,
the square of the radius), number of sites with inequivalent structure constants, etc...
OUTPUT FILE............................ clust

RSLMTOASA

I.1.D) Defects (Impurities, adatoms, nanoclusters, etc) embedded in surfaces

1. Copy 'clust' from your surface calculation to 'clu0'.
2. Run newclu.x | Adds the cluster/impurity atoms in 'inclu' to 'clu0' and outputs to 'clust'
* The output on screen from newclu.x is useful for 'self', 'bulcri' and 'control'
CODE .................................. newclu.f
newclu.x | Sorts 'clu0' to 'clust' cluster according to information in 'inclu' and 'control'
INPUT FILES............................. clu0
............................. inclu
............................. control
clu0: clust file created with buildsurf.x
inlcu: defines the defects sites
control: uses the three first lines on file control, which gives lattice parameter, average
Wigner Seitz Radius, the size of the cluster to be inverted around each atom (given by R2,
the square of the radius), number of sites with inequivalent structure constants, etc...
OUTPUT FILE............................ clust
..........................on screen (information useful for 'self', 'bulcri' and
'control')

I.2) BUILD MATRIX FOR ELECTROSTATIC POTENTIAL VES (step 2)

I.2.A) Bulk systems
Run bulkmat.x | Calculates the matrix elements for the electrostatic potential from
information in 'clust' and 'self'.
CODE .................................. bulkmat.f
*Includes Ewald Summ for the Madelung term
(uses routines from Michael Methfessel's k-space LMTO-ASA)
INPUT FILES............................. data
........................... control (ALAT)
data: (same used in bravais.x) gives unit vectors and the number and position of atoms in
unit cell and the potential parameter type (IZP) and structure constant type (NO) for each
atom. The radius RC, which determines the minimum distance of central atoms in the unit
cell to the surface of the cluster is also given.
control: uses the first line on file control, which gives lattice parameter

RSLMTOASA

OUTPUT FILE............................ mad.mat

..........................ves.out
mad.mat: Gives the matrix used to obtain the electrostatic potential
ves.out: Gives printouts to check if program is running properly and will not be used as
INPUT in the calculations.
I.2.B) Surface systems
Run surfmat.x | Calculates the matrix elements for the electrostatic potential from
information in 'alelay.dat' and 'sizelay'
CODE .................................. surfmat.f90
INPUT FILES............................. sizelay
........................... alelay.dat
sizelay: gives Wigner Seitz Radius per layer.
alelay.dat: gives the primitive vectors which define the surface direction.
OUTPUT FILE............................ matrix
..........................out
matrix: Gives the matrix used to obtain the electrostatic potential
out: Gives printouts to check if program is running properly and will not be used as INPUT
in the calculations.

I.2.C) Impurities embedded in bulk

Run impmad.x | Calculates the matrix elements for the electrostatic potential from
information in 'clust', 'size' and 'self'.
CODE .................................. impmad.f
INPUT FILES............................. size
........................... clust
........................... self
size: gives lattice parameter and Wigner Seitz Radius per layer.

RSLMTOASA

self: gives the number (#) of shells and the # of equivalent atoms per shell. Information like
electrostatic potentials, Fermi level, etc are not used here.
OUTPUT FILE............................ matnew

matnew: Gives the matrix used to obtain the electrostatic potential

I.2.D) Impurities (adatoms) embedded in surfaces

Run impmad.x | Calculates the matrix elements for the electrostatic potential from
information in 'self', 'clust', and 'size'
CODE .................................. impmad.f
INPUT FILES............................. size
........................... clust
........................... self
size: gives lattice parameter and Wigner Seitz Radius per layer.
self: gives the number (#) of shells and the # of equivalent atoms per shell. Information like
electrostatic potentials, Fermi level, etc are not used here.
OUTPUT FILE............................ matnew

matnew: Gives the matrix used to obtain the electrostatic potential

RSLMTOASA

I.3) BUILDS STRUCTURE CONSTANT SBAR BY DIRECT INVERSION (step 3)

I.3.A) Bulk systems
I.3.B) Surface systems
I.3.C) Impurities embedded in bulk
I.3.D) Impurities (adatoms) embedded in surfaces
*The same code for all structures.
Run structb.x | Calculates the tight-binding structure constant matrix elements from
information in 'control' and 'clust.
----------------------------------------------------------- CODE..........................................structb.f
Uses Michel Methfessel's codes for direct inversion. These matrices will later be transposed
to agree with the notation used in the recursion library codes.
INPUT FILES....................................clust
....................................control
clust: The file clust was obtained in step I.1 and gives information about the atoms in the
cluster.
control: Uses the first lines on file control, which gives lattice parameter, average Wigner
Seitz Radius, the size of the cluster to be inverted around each atom (given by R2, the
square of the radius), number of sites with inequivalent structure constants, etc...
OUTPUT FILES....................................map
....................................sbar
....................................str.out
................................... view.sbar

map: The file map give a map of neighbors and corresponding types.
sbar: The inequivalent structure matrices connecting the sites are stored in sbar. Both are
unformatted files.
str.out and view.sbar: Both are files which among other things, contain printouts of the
information hiden on the unformatted files: the map is in str.out while the matrices are in
view.sbar. They will not be used as INPUT in the calculations.

RSLMTOASA

* PART II - EXPLAINS HOW TO RUN THE SELF-CONSISTENT RS-LMTO-ASA

CODES
The PART II of the program is the self-consistent calculation
Run rsnew.x for all structures (Bulk, Surface, Impurities embedded in bulk and
Impurities (adatoms) embedded in surfaces)
The following codes should be linked to run the self-consistent calculations:
commons.f90 mbomlz.for atorb.f90 bporb_nc.f90 chbar_2.f90 ptbarh2.f90
chbar_nc.f90 clusba.f90 cpoth2.f90 crecal.f90 newpot.f90 ham0m_nc.f90 hcpx.f90
hmfind.f90 inous.f90 leia.f90 lestpar.f90 lmtst.f90 mindx.f90 outmap.f90 predls.f90
prepare.f90 recur.for rotmag.f90 selfcon.f90 broyden.f90 hop.for memtools.for
+ Bulk, surface, surface clusters and embedded clusters can be run with the same set of codes

rsnew.x . (CALCTYPE= 'B','S' or 'I')

CODES: There are five main codes in this package as given below:
Main program ...................... mbomlz.for
Master program ....................recur.for
(Calls subroutines which build the Hamiltonian, does the recursion and
performs the self-consistent calculations. It needs the Atomic Part, the
electrostatic part that obtains VES, the terminator to get the LDOS and
an auxiliary library for the recursion).
Atomic Part ........................ atorb.f90
Electrostatic Part ................. newpot.f90
LDOS (Beer-Pettifor)...........bporb_nc.f90

INPUT FILES
.............. clust (cluster generated by bravais.f, or newclu.x or buildsurf.x (step 1))
.............. mad.mat (for bulk system (VES matrix generated by bulkmad.x (step 2))
or
.............. matrix (for surface system (VES matrix generated by surfmat.x (step 2))
or
.............. matnew ((for impurities in bulk or in surface ( VES matrix generated by
impmad.x (step 2))

RSLMTOASA

.............. map (Map of neighbors generated by structb.x (step 3))

.............. sbar (Sbar generated by structb.x (step 3))
ALSO USE:
...............direct (gives number and type of iterations etc...)
...............at1, at2 etc... (guess for atomic files)
...............uppar (guess for potential parameters for spin up)
...............dwpar (guess for potential parameters for spin dw)
.............. control (same as in step 3-mainly controls recursion)
.............. self (controls the self-consistency)
.............. noncol (only for non-collinear calculations, indicates the spin directions)
.............. bulcri (only for defects on surfaces)
READ/WRITE FILES DURING SELF-CONSISTENT PROCESS
The atomic files at1, at2 etc... are similar to that of M. Methfessel's k-space codes. They
give atomic data for each inequivalent site, which is used in the atomic part of the program.
(SEE at1.sample for explanation)
The files uppar and dwpar with tight-binding potential parameters for up and dw
electrons for all inequivalent sites being calculated. (SEE uppar.sample for explanation)
The file self with electrostatic potentials, Fermi level etc...(SEE self.sample for
explanation)
FOR MORE DETAILS ON OTHER FILES SEE THE INPUT FILES EXAMPLES
OUTPUT FILES
........... at1, at2 etc... (self-consistent data in a WS sphere)
........... uppar (self-consistent potential parameter for spin up)
........... dwpar (self-consistent pot. params. for spin dw)
........... self (final electrostatic potentials and Fermi level)
........... eximag (gives main results after each iteration)
........... coefup (gives recursion coefficients for up spin collinear calculation)
........... coefdw (gives recursion coefficients for down spin - collinear calculation)
........... coefup.x, coefup.y, coefup.z (gives recursion coefficients (x, y, z) for up spin
non-collinear calculation)
........... coefdw.x, coefdw.y, coefdw.z (gives recursion coefficients (x, y, z) for dw
spin non-collinear calculation)
........... minfo (spin and orbital moments - non-collinear calculation)
........... noncol (indicates the spin directions - non-collinear calculation)
ALSO CREATES

RSLMTOASA

..............files fort.48, fort.49 etc...(ldos up to EF for at1, at2, etc..)

..............files fort.333 (orbital moment at each iteraction)
..............shift (auxiliary for rigid band)
..............jinfo (The atomic data needed for exchange coupling calculations)
The files 48 (fort.48), 49 etc... give information about the LDOS (up to the Fermi level)
of the first atom (48), second atom (49), etc.. calculated in the recursion procedure. The
information is given in 5 columns for non polarized atoms and in 9 columns in the
polarized case:
1st column - energy (in Ryd.)
2nd- ldos for s-up
3rd-ldos for p-up
4th- ldos for d-up
5th- total ldos up
6th- ldos for s-dw
7th- ldos for p-dw
8th- ldos for d-dw
9th- total ldos dw
The down numbers are given with a negative sign. These numbers are give access to the
LDOS of occupied states.

10

RSLMTOASA

Collection of utilities:
Post-processing:
lzav.x

| Calculates the LDOS and the magnetic moments (spin and orbital) from data
in coefup (cup) coefdw (cdw) and ctrdos (2nd and 3rd line from self + one
more line see example). Use only for collinear calculations.
input files: cup, cdw and ctrdos
output files: ginfo, fort.48, fort.49
ldos.x
| Calculates lm-projected LDOS, band energy, and spin and orbital moments
from 'coefup' and 'coefdw', works for collinear and non-collinear calculations.
report.x | Calculates magnetic ordering and moments for non-collinear calculations.
Uses 'minfo' as input.
energy.x | Calculates the total energy from data in 'self' and 'at*'

Some practical advice:

ALWAYS CHECK TO SEE IF THE LOWER ENERGY LIMIT GIVEN FOR THE
LDOS (see file 'direct') INCLUDES THE WHOLE BAND (check if file fort.48, 49 etc.
begins with zeros).
IF THE WHOLE BAND IS NOT INCLUDED THE RESULTS WILL BE WRONG!
To get a good description of quantities evolving integrations of the LDOS, one needs a
smaller LL than to describe well the LDOS itself. (Ex: Occupation numbers are better
described than the density of states at the Fermi level N(Ef)
One can increase LL for d-bands to get more detail d features in the LDOS. But it is
convenient to keep LL for s and p electrons around 21 (as in the example) or less. The s-p
bands are usually smooth and well described with a smaller LL. On the other hand, they are
sensitive to surface effects and large values of LL tends to introduce oscillations in these
bands due to finite cluster size.

11

RSLMTOASA

INFORMATION ON DIMENSION LIMITATIONS, MPI, hoh:

Changes by Anders Bergman (anders.i.bergman@gmail.com)
* All larger arrays are now handled dynamically and there is no longer any need for the
NDIM, NTY and NNMX parameters.
* Structb.f has been modified. Changes include a dynamical memory handling for the
critical arrays, but more importantly modifications to calculate the structure constants using
a larger cluster of neighbouring atoms (i.e. more accurate).
* Small tweaking of the MPI communication in recur. It is now possible (but not optimal)
to have a number of processors that is not evenly divisible with 18.
* Added profiling functionality (routines from the BigDFT project) for memory and time.
* The hoh-term can now be included for all kinds (scalar-relativistic, spin-orbit, and non-collinear)
of calculations.
+ Optimization with BLAS routines and loop restructuring. Up to 50% speed improvement if
optimized libraries are used.
+ Improved MPI parallelization routines. Possibility for OpenMP parallelization is added. Both MPI
and OMP should work at the same time but this is not tested.

12

RSLMTOASA

ABSTRACT HOW TO
A) Bulk
1. Run bravais.x | Creates cluster in 'clust' from information in 'data'
2. Run bulkmad.x | Calculates the matrix elements (mad.mat, ves.out) for the electrostatic
potential from information in 'clust' and 'self'.
3. Run structb.x | Calculates the tight-binding structure constant matrix elements (map,
sbar, str.out, view.sbar) from information in 'control' and 'clust.
4. Run rsnew.x
B) Impurities in Bulk
* 1st obtain the Fermi energy and the potential parameters of the Bulk (host) system.
* The same approach (hoh or not, scalar or fully relativistic) must be used in each step
(bulk and impurities in bulk).
1. Run bravais.x | cluster created in 'clust' from information in 'data'.
2. Copy 'clust' to 'clu0' for input to sorting program.
3. Run newclu.x | Sorts 'clu0' to 'clust' according to info in 'inclu' and 'control'.
4. Run impmad.x | Calculates the matrix elements (matnew) for the electrostatic potential
from information in 'clust', 'size' and 'self'.
5. Run structb.x | Calculates the tight-binding structure constant matrix elements from
information in 'control' and 'clust.
6. Run rsnew.x
C) Surface
* 1st obtain the Fermi energy and the potential parameters of the Bulk system.
* The same approach (hoh or not, scalar or fully relativistic) must be used in each step
(bulk and impurities in bulk).
1. Run bravais.x | cluster created in 'clust' from information in 'data'.
2. Copy 'clust' to 'clu0' for input for surface building program
3. Run buildsurf.x | Creates surface cluster from 'clu0' and 'clusup.ctr'
4. Run surfmat.x | Calculates the matrix elements for the electrostatic potential from
information in 'alelay.dat' and 'sizelay'
5. Run structb.x | Calculates the tight-binding structure constant matrix elements from
information in 'control' and 'clust.
6. Run rsnew.x
D) Defects on Surfaces
* 1st obtain the Fermi energy and the potential parameters of the Bulk (host) system.
* 2nd obtain the potential parameters of the (free) surface system.
* The same approach (hoh or not, scalar or fully relativistic) must be used in each step
(bulk and impurities in bulk).
1. Copy 'clust' from your surface calculation to 'clu0'.

13

RSLMTOASA

2. Run newclu.x | Adds the cluster/impurity atoms in 'inclu' to 'clu0' and outputs to'clust'.
Sorts 'clu0' to 'clust' according to info in 'inclu' and 'control'.
* The output from newclu.x is usefull for 'self','bulcri' and 'control'
3. Run impmad.x | Calculates the matrix elements for the electrostatic potential from
information in 'self', 'clust', and 'size'
5. Run structb.x | Calculates the tight-binding structure constant matrix elements from
information in 'control' and 'clust.
6. Run rsnew.x
+ Bulk, surface, surface clusters and embedded clusters can be run with the same set of codes
rsnew.x . (CALCTYPE= 'B','S' or 'I' at control input file)

14

RSLMTOASA

3. Structures
*Some useful structure definitions

Plano [001]

Plano [110]

Plano [111]

Fig.:bcc planes.

Bcc lattice:
(i) Surface bcc(001): each plane (xy) is defined by z = Ca, (where C is a constant and a
denote the lattice parameter. The next plane is characterized by z = (C+0.5)a; the other
plane by z = (C+1.0)a, etc.
(ii) Surface bcc(110): each plane is defined by (x + y)

= Ca. The next plane is

characterized by (x + y) = (C+1)a; etc.

(iii) Surface bcc(111): each plane is defined by (x + y + z) = Ca. The next plane is
characterized by (x + y + z) = (C+0.5)a; etc.

15

RSLMTOASA

Table - Number of first and second nearest neighbors for an atom located at surface bcc
layer (S), in directions [001], [110] e [111]. (S) denotes atoms at surface layer, (S-1) subsurface layer and (S-2), (S-3) the next layers. D denotes the distance between two layers
and a is the lattice parameter. Bulk refers to bcc bulk system.

[001]
1st neighs.

2nd neighs.

[111]

bulk

4 (S)

3 (S-1)

2 (S-1)

1 (S-3)

4 (S)

2 (S)

3 (S-2)

1 (S-2)

2 (S-1)

0.5 a

2 / 2 a 0.707 a

4 (S-1)

[110]

3 / 6a 0.289 a

ES (z = -0,5) type_IZP_clust = 2

Fe(S) z = 0 type_IZP_clust = 3
Fe (S-1) z=+0,5 type_IZP_clust =

Eixo z

Fe(S-2) z = +1.0

Fe bulk

type_IZP_clust = 5

type_IZP_clust = 1

Fig. : Schematically representation of bcc (001) surface

16

RSLMTOASA

Plano [001]

Plano [110]

Plano [111]

Fig. : fcc planes.

Fcc lattice:
(i) Surface fcc (110): each plane is defined by (x + y) = Aa (where A is a constant). The
next plane is characterized by (x + y) = (A+0.5)a. (a = lattice parameter)
(ii) Surface fcc (111): each plane is defined by (x + y + z) = Ba (where B is a constant).
The next plane is characterized by (x + y + z) = (B+1.0)a
(iii) Surface fcc (001): each plane (xy) is defined by z = Ca (C is a constant). The next
plane is characterized by z = (C+ 0.5) a

Table - Number of first neighbors for an atom located at surface fcc layer (S), in

directions [001], [110] e [111]. (S) denotes atoms at surface layer, (S-1) sub-surface layer
and (S-2), (S-3) the next layers. D denotes the distance between two layers and a is
the lattice parameter. Bulk refers to fcc bulk system.

[001]

[110]

[111]

bulk

1st neighs.

4(S)

2(S)

6(S)

12

4(S1)

4(S1)

3(S1)

1(S2)
D

0.5a

2 / 4 a0.354a

3 / 3a0.577a

17

RSLMTOASA

18

Fig.:Schematicallyrepresentationofageneric(001)fccsurfacewithoutdefects.

Firstneighborsshell.
Secondneighborsshell.

Thirdneighborsshell.

Impurity

Fig.:Schematicallyrepresentationofagenericfcc(001)surfacewithasubstitutionalimpurityat
surfacelayer.Singlesitecalculation.

RSLMTOASA

Firstneighborsshell.

Secondneighborsshell.

Thirdneighborsshell.

Impurity
EmptySpheresinthefirstneigh.shell
Firstneigh.atthesurfacelayer(MET(S))
Firstneigh.atthesubsurfacelayer(MET(S1))
Fig.:Schematicallyrepresentationofagenericfcc(001)surfacewithasubstitutionalimpurityat
surfacelayer.

19

RSLMTOASA

4. Input and output file examples

4.1 data
::::::::::::::
data-bcc (example for a bcc lattice)
::::::::::::::
-0.50000000 0.50000000 0.50000000
0.50000000 -0.50000000 0.50000000
0.50000000 0.50000000 -0.50000000
01 70.00
0.00000000 0.00000000 0.00000000 1
-

First 3 lines: PRIMITIVE LATTICE VECTORS IN UNITS OF LATTICE PARAMETER

a
Next two numbers (4th line): NUMBER OF ATOMS IN PRIMITIVE CELL, SPHERE
RADIUS (RC) TO CUT CLUSTER
To build a larger cluster, increase SPHERE RADIUS (RC)
NEXT 5 COLLUMNS
First 3 columns give COORDINATES OF ATOMS IN THE CELL (IN UNITS
OF a)
4th column: gives type IZP for each atom (atoms with same potential parameters have the
same IZP and the same LDOS)- Here IZP=1 indicates bcc Fe.
5th column: gives type NO for each atom. Same No indicates same structure constant Sbar
connecting neighbors. This quantity is different if neighbors point in different directions
(ex: the hcp structure has two inequivalent NO)

::::::::::::::
data-fcc (example for a fcc lattice)
::::::::::::::
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
01 60.00
0.00000000 0.00000000 0.00000000 1 1
- First 3 lines: PRIMITIVE LATTICE VECTORS IN UNITS OF LATTICE PARAMETER
a
- Next two numbers (4th line): NUMBER OF ATOMS IN PRIMITIVE CELL, SPHERE
RADIUS (RC) TO CUT CLUSTER
To build a larger cluster, increase SPHERE RADIUS (RC)
- NEXT 5 COLLUMNS
First 3 columns give COORDINATES OF ATOMS IN THE CELL (IN UNITS
OF a)
- 4th column: gives type IZP for each atom (atoms with same potential parameters have the
same IZP and the same LDOS).
- 5th column: gives type NO for each atom. Same No indicates same structure constant Sbar
connecting neighbors. This quantity is different if neighbors point in different directions
(ex: the hcp structure has two inequivalent NO)

20

RSLMTOASA

::::::::::::::
data-zrfe2 (DATA FOR LAVES PHASE C15 - ZrFe2)
::::::::::::::
0.50000000 0.50000000
0.00000000 0.50000000
0.50000000 0.00000000
6
9.000000
0.00000000 0.00000000
0.25000000 0.25000000
0.62500000 0.62500000
0.62500000 0.37500000
0.37500000 0.62500000
0.37500000 0.37500000

0.00000000
0.50000000
0.50000000
0.00000000
0.25000000
0.62500000
0.37500000
0.37500000
0.62500000

1
1
2
2
2
2

1
2
3
4
5
6

First 3 lines: PRIMITIVE LATTICE VECTORS IN UNITS OF LATTICE PARAMETER

a
Next two numbers (4th line): NUMBER OF ATOMS IN PRIMITIVE CELL, SPHERE
RADIUS (RC) TO CUT CLUSTER
NEXT 5 COLLUMNS
First 3 columns give COORDINATES OF ATOMS IN THE CELL (IN UNITS
OF a)
4th column: gives type IZP for each atom (atoms with same potential parameters have the
same IZP and the same LDOS)- Here IZP=1 is Zr and IZP=2 indicates Fe
5th column: gives type NO for each atom. Same No indicates same structure constant Sbar
connecting neighbors. This quantity is different if neighbors point in different directions
(ex: the hcp structure has two inequivalent NO). Here all six atoms of the cell have different
NO- one Zr and two Fe would not correctly represent the cell in ZrFe2

21

RSLMTOASA

4.2 clusup.ctr
::::::::::::::
clusup.ctr_fcc001 (example for a fcc(001) surface with 4 layers to be calculated selfconsistently: one empty sphere layer at z=-0.5, surface layer (S) at z=0,
sub-surface layer (S-1) at z=0.5, and layer (S-2) at z=1.0. Other layers in
the cluster at z=1.5 z=6.5 will be fixed as bulk atoms )
::::::::::::::
1.00d0 -0.5d0 6.5d0 0.5d0 15
-0.5d0 02
0.0d0 03
0.5d0 04
1.0d0 05
1.5d0 01
2.0d0 01
2.5d0 01
3.0d0 01
3.5d0 01
4.0d0 01
4.5d0 01
5.0d0 01
5.5d0 01
6.0d0 01
6.5d0 01
for005=clu0
for007=clust
for009=atomch.d
001
First line:
1.00d0(A) -0.5d0(B) 6.5d0(C) 0.5d0(D) 15(E)
(A)-scaling factor to be multiplied by the cluster coordin.
(B)-z min
(C)-z max
(D)-step from one layer to the adjacent one
(E)- number of layers from z min to z max
Next lines
(z of the layer) (type of atoms of this "z" layer)
for005= input file
for007= output file
for009= output file with charect. type of atoms
Last line : surface direction

22

RSLMTOASA

::::::::::::::
clusup.ctr_fcc110 (example for a fcc(110) surface with 5 layers to be calculated selfconsistently: two empty sphere layers at (x+y)=-1.0 and (x+y)=-0.5, surface
layer (S) at (x+y)=0, sub-surface layer (S-1) at (x+y)=0.5, and layer (S-2)
at (x+y)=1.0. Other layers in the cluster at (x+y)=1.5 (x+y)=6.5 will be
fixed as bulk atoms )
::::::::::::::
1.00d0 -1.0d0 6.5d0 0.5d0 16
-1.0d0 02
-0.5d0 03
0.0d0 04
0.5d0 05
1.0d0 06
1.5d0 01
2.0d0 01
2.5d0 01
3.0d0 01
3.5d0 01
4.0d0 01
4.5d0 01
5.0d0 01
5.5d0 01
6.0d0 01
6.5d0 01
for005=clu0
for007=clust
for009=atomch.d
110
First line:
1.00d0(A) -1.0d0(B) 6.5d0(C) 0.5d0(D) 16(E)
(A)-scaling factor to be multiplied by the cluster coordin.
(B)-(x+y) min
(C)-(x+y) max
(D)-step from one layer to the adjacent one
(E)- number of layers from (x+y) min to (x+y) max
Next lines
((x+y) of the layer) (type of atoms of this "(x+y)" layer)
for005= input file
for007= output file
for009= output file with charact. type of atoms
Last line : surface direction

23

RSLMTOASA

::::::::::::::
clusup.ctr_fcc111 (example for a fcc(111) surface with 4 layers to be calculated selfconsistently: one empty sphere layer at (x+y+z)=-1.0, surface layer (S) at
(x+y+z)=0, sub-surface layer (S-1) at (x+y+z)=1.0, and layer (S-2) at
(x+y+z)=2.0. Other layers in the cluster at (x+y+z)=3.0 (x+y+z)=8.0 will
be fixed as bulk atoms )
::::::::::::::
1.00d0 -1.0d0 8.0d0 1.0d0 10
-1.0d0 02
0.0d0 03
1.0d0 04
2.0d0 05
3.0d0 01
4.0d0 01
5.0d0 01
6.0d0 01
7.0d0 01
8.0d0 01
for005=clu0
for007=clust
for009=atomch.d
111
First line:
1.00d0(A) -1.0d0(B) 8.0d0(C) 1.0d0(D) 10(E)
(A)-scaling factor to be multiplied by the cluster coordin.
(B)-(x+y+z) min
(C)-(x+y+z) max
(D)-step from one layer to the adjacent one
(E)- number of layers from (x+y+z) min to (x+y+z) max
Next lines:
(x+y+z) of the layer) (type of atoms of this "(x+y+z)" layer)
for005= input file
for007= output file
for009= output file with charact. type of atoms
Last line : surface direction

24

RSLMTOASA

::::::::::::::
clusup.ctr_fcc001 (example for a fcc(001) surface with 5 layers to be calculated selfconsistently: two empty sphere layers at z=-1.0 and z=-0.5, surface layer
(S) at z=0, sub-surface layer (S-1) at z=0.5, and layer (S-2) at z=1.0. Other
layers in the cluster at z=1.5 z=6.5 will be fixed as bulk atoms )
::::::::::::::
1.00d0 -1.0d0 6.5d0 0.5d0 16
-1.0d0 02
-0.5d0 03
0.0d0 04
0.5d0 05
1.0d0 06
1.5d0 01
2.0d0 01
2.5d0 01
3.0d0 01
3.5d0 01
4.0d0 01
4.5d0 01
5.0d0 01
5.5d0 01
6.0d0 01
6.5d0 01
for005=clu0
for007=clust
for009=atomch.d
001
First line:
1.00d0(A) -1.0d0(B) 6.5d0(C) 0.5d0(D) 16(E)
(A)-scaling factor to be multiplied by the cluster coordin.
(B)-z min
(C)-z max
(D)-step from one layer to the adjacent one
(E)- number of layers from z min to z max
Next lines
(z of the layer) (type of atoms of this "z" layer)
for005= input file
for007= output file
for009= output file with charect. type of atoms
Last line : surface direction

25

RSLMTOASA

4.3 size
::::::::::::::
o

size.cu-bulk (example for Cu bulk ; a=3.614 A , Wigner-Seitz radius R=1.41238 A =

2.669 u.a)
::::::::::::::
3.61411000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
2.66900000
1st line : ALAT (Lattice parameter in Ang.)
2nd line until Nth line: WS - Wigner Seitz radius (R) for each type of atom in a. u.

Nth line (number of nearest (1st+2nd neigh)

Note1: fcc , 4/3 (Rfcc)3 = a3/4 Rfcc = 0.39079632 a
bcc, 4/3 (Rbcc)3 = a3/2 Rbcc = 0.49237251 a
o

Note2: Bohr radius 1 a.u.= 0.529177 A

26

RSLMTOASA

4.4 sizelay
::::::::::::::
o

sizelay-pd001 (example for Pd ; a=3.89 A , Wigner-Seitz radius R=1.520198 A =

2.872758 u.a)
::::::::::::::
FOR005:alelay.dat
17 2.872758d0
ATOM
WS
1 2.8727580
2 2.8727580
3 2.8727580
4 2.8727580
5 2.8727580
6 2.8727580
7 2.8727580
8 2.8727580
9 2.8727580
10 2.8727580
11 2.8727580
12 2.8727580
13 2.8727580
14 2.8727580
15 2.8727580
16 2.8727580
17 2.8727580
1st line : input line
2nd line : WS - Wigner Seitz radius for each type of atom in a. u.

17th line: WS - Wigner Seitz radius for each type of atom in a. u.

27

RSLMTOASA

4.5 control
::::::::::::::
control .Fe_bulk (considering a crystalline system, collinear fully-relativistic calculation)
::::::::::::::
2.86120 9.0 1.40880 9 1 1 0
2.90
1
1
2 1 0 21 21 0
0
1
FF0FFB
*******************
1st line: 2.86120 9.0 1.40880 9 1 1 0
ALAT(ang),R2(ang),WAV(ang),NP,NTYPE,NTOT,NBULK
2.86120=ALAT(ang), 9.0= R2(ang), 1.40880 =WAV(ang), 9=NP, 1=NTYPE, 1=NTOT ,
0=NBULK (see more details below)
2nd line: 2.90
CT(I), I=1,NTYPE (cutoff distance for neighbors in angstron) (use CT and R2 including 5th
neighs. to run newclu.x)
3rd line: 1
IU(I), I=1,NTOT (Typical site for each structure constant type NO)
4th line: 1
IB(I), I = 1,NBULK
5th line: 2 1 0 21 21 0
NSP,NREC,NLIM,LLSP,LLD,IDOS
6th line: 0
IFC(I), I=1, NREC
7th line: 1
IREC(I), I=1,NREC
8th line: F F 0 F F B
(LROT,INCORB,MEXT,SVAC,hoh,CALCTYPE)
F F 0 F F B (1st flag= LROT,2nd flag= INCORB,3rd #=MEXT, 4th flag=SVAC, 5th flag= hoh,6th flag
=CALCTYPE)
*more details
1st line: ALAT(ang),R2(ang),WAV(ang),NP,NTYPE,NTOT,NBULK
o

ALAT(ang) = lattice parameter in A

o

R2 = CT2 radius (in A 2). This radius (CT) refers to the distance which includes all first neighbors,
or all second nearest neighbors, etc.). (use CT and R2 including 5th neighs. to run newclu.x)
Example: Pd fcc: (R1) = distance to first neighbors
o

R1 = a 2 / 2 = 2.7506 A e (R1)2 = 7.566 A 2

(R2)= distance to second nearest neighbors
o

R2 = a = 3.89 A e (R2)2 = 15.13 A 2

Since R2=13 is between (R1)2 and (R2)2 it will include all first neighs., but not second
neighs.

28

RSLMTOASA

WAV(ang) = Wigner Seitz radius in A (example for Pd)

NP = number (#) of orbitals (1s+3p+5d) = 9 (always)
NTYPE= # of inequivalent atoms
NTYPE= always equal to NBULK+NREC
*bulk material NTYPE=1
*impurity embedded in bulk (single site calculation), NTYPE=2
*impurity (at1) embedded in bulk (plus nearest neighs. at2) , NTYPE=3
*free surface system with 5 layers (at1, at2, at3, at4, at5), NTYPE=6 (since
NBULK=1)
*adatom on surface (single site calculation), where the free surface were converged
with 5 layers + bulk, NTYPE=7 (since NBULK=6)
NTOT : NTOT =1 for fcc and bcc, without relaxation ; NTOT =2 for hcp)
NBULK: number of atoms of type bulk.
NBULK=0 - for bulk
NBULK=1 for impurities in bulk
NBULK = 1 for surface without defects
NBULK = 6 for a system with defects on surface, where this surface has been calculated
with 5 layers plus bulk.

2nd line:
CT(I), I=1,NTYPE
CT(I) = see CT explanation in R2
I=1,NTYPE = CT must be repeated NTYPE times.
3rd line: 1
IU(I), I=1,NTOT
IU=1 for bulk material
- Surface: this number IU is chosen in the clust file, looking for a site which can characterize
the bulk layers, i.e. far from surface sites. The output on screen from buildsurf.x
program gives this number.
- Defects on surface: number given in newclu.x output (on screen).
4th line: 1
IB(I), I = 1,NBULK
IB=1 for bulk material
- Surface: this number IB is chosen in clust, looking for a site which can characterize the bulk
layers, i.e. far from surface sites. The output on screen from buildsurf.x program
gives this number.
- Defects on surface: numbers given in newclu.x output (on screen).
5th line: 2 1 0 21 21 0
NSP,NREC,NLIM,LLSP,LLD,IDOS
NSP = 1=Collinear scalar relativistic
2=Collinear fully relativistic (l.s) OP and noOP

29

RSLMTOASA

3=Non-collinear scalar relativistic

4=Non-collinear fully relativistic (l.s)-only no OP
NREC= Number of atoms to be considered in the recursion
layers being calculated self-cons. NREC=5, etc.)

(for bulk NREC=1, for surface with 5

NLIM 0 for bulk and for surface ; for impurities NLIM = number of atom in clust, where all first
neighbors of the atoms under consideration will be included.
LLSP = recursion cutoff LL for s-p electrons
LLD = recursion cutoff LL for d electrons
IDOS = 2, LDOS s,p,d for each type of atom (the LDOS output are written in files fort.48,
fort.49,)
= 1, LDOS s,p,d only for the first type
= 0, no LDOS output
6th line: 0
IFC(I), I=1, NREC
IFC = 0, atom with no 4f core electrons
IFC = 1, atom with 4f electrons in the core
IFC(I), I=1, NREC
Type IFC for each of the NREC atoms to be considered in the recursion
7th line: 1
IREC(I), I=1,NREC
IREC= refers to the atoms (in the clust file) that will be calculated self-consistently, or to represent
all equivalent atoms in the same neighboring shell.
Those numbers are given by newclu.x output (on screen), for defects on surface and by
buildsurf.x output (atomch.d file) for surface systems.
8th line: F F 0 F F B
LROT,INCORB,MEXT,SVAC,hoh,CALCTYPE
LROT: T - Rotates in spin and real space so that local spin axis is along z-axis (beta version, use
always F), only for non-collinear calculations.
INCORB: Includes orbital moment when calculating local spin axis, only for non-collinear
calculations
MEXT: use always F - Performs acceleration of rotation of spins (0=no, 1=linear extrapolation,
2=Broyden) VERY experimental, only for non-collinear calculations.
SVAC: Shift d-band levels far up in energy for empty spheres (ES) (Emulates only sp-basis for ES)
hoh: F- Hamiltonia without hoh term
T - Hamiltonia with hoh term
CALCTYPE: B=bulk, I=impurity, S=surface

30

RSLMTOASA

::::::::::::::
control.Cu_bulk/SR (example for Cu bulk, scalar relativistic calculation. Note the main
difference from Fe bulk example, besides structure values, CALCTYPE=I, and NSP=2 Fully
relativistic calculation)
::::::::::::::
3.61411 14.0 1.41237 9 1 1 0
3.64
1
1
1 1 0 21 21 0
0
1
FF0FFI
ALAT(ang),R2(ang),WAV(ang),NP,NTYPE,NTOT,NBULK
CT(I), I=1,NTYPE (cutoff distance for neighbors in Angstrom)
IU(I), I=1,NTOT (Typical site for each structure constant type NO)
IB(I), I = 1,NBULK
NSP,NREC,NLIM,LLSP,LLD,IDOS
IFC(I), I=1, NREC
IREC(I), I=1,NREC
LROT,INCORB,MEXT,SVAC,hoh,CALCTYPE
CALCTYPE: B=bulk, I=impurity, S=surface

31

RSLMTOASA

::::::::::::::
control .Cu_surf (example for Cu surface with 4 layers (1 empty sphere + 3 metals) to be
calculated self-cons. Therefore, NBULK=1, NTYPE=5=1bulk+4layers, NREC=4 four layers
to be calculated, CT=3.64-includes 1st and 2nd neighbors; CALCTYPE=S; NLIM = 0 for
surface )
::::::::::::::
3.61411 14.0 1.41237 9 5 1 1
3.64 3.64 3.64 3.64 3.64
2356 (from buildsurf.x given in atomch.d)
2356 (from buildsurf.x given in atomch.d)
1 4 0 21 21 0
0000
177 377 926 1312 (from buildsurf.x given in atomch.d)
FF0TFS
ALAT(ang),R2(ang),WAV(ang),NP,NTYPE,NTOT,NBULK
CT(I), I=1,NTYPE (cutoff distance for neighbors in Angstrom)
IU(I), I=1,NTOT (Typical site for each structure constant type NO)
IB(I), I = 1,NBULK
NSP,NREC,NLIM,LLSP,LLD,IDOS
IFC(I), I=1, NREC
IREC(I), I=1,NREC
LROT,INCORB,MEXT,SVAC,hoh,CALCTYPE
CALCTYPE: B=bulk, I=impurity, S=surface

32

RSLMTOASA

::::::::::::::
control.Cr_on_Cu (example for 3 Cr atoms as defect on Cu surface; NBULK=5 1bulk+4 Cu
surface layers; NTYPE=8 3 Cr atoms+5nbulk; NLIM=34 , CALCTYPE= I
::::::::::::::
3.61411 14.0 1.41237 9 8 1 5
3.64 3.64 3.64 3.64 3.64 3.64 3.64 3.64 (use CT and R2 including 5th neighs. to run newclu.x)
1507 (from newclu.x output on screen)
1507 44 415 770 1141 (from newclu.x output on screen)
4 3 34 21 21 2
000
1 2 3 (indicates that the atoms in position 1, 2 3, in the file clust, will be calculated selfconsistently)
FF0FFI
ALAT(ang),R2(ang),WAV(ang),NP,NTYPE,NTOT,NBULK
CT(I), I=1,NTYPE (cutoff distance for neighbors in angstron)
IU(I), I=1,NTOT (Typical site for each structure constant type NO on clust)
IB(I), I = 1,NBULK (Typical site for each type atom IZP on clust, comes from newclu.x output on
screen)
NSP,NREC,NLIM,LLSP,LLD,IDOS
IFC(I), I=1, NREC
IREC(I), I=1,NREC
LROT,INCORB,MEXT,SVAC,hoh,CALCTYPE

33

4.6 inclu
3
000
-0.5 0 0.5
0.5 -0.5 0
1st line : Number of atoms as defects
2nd line : 3 columns - positions x, y, z, of atom 1 |
3rd line : 3 columns - positions x, y, z, of atom 2|
4th line: 3 columns - positions x, y, z, of atom 3
(if more atoms)

RSLMTOASA

34

RSLMTOASA

4.7 on screen output from newclu.x

3958
number of atoms - clust file
Ntype: 8 Nbulk 5 1
NEAREST NEIGHBOUR MAP
ATOM TYPE CONNECTIVITY NEIGHBOURS
1 6 18 2 3 6 7 8 9 13 14 15 16 17 18 22 23 24 25 33
2 7 18 1 8 9 10 11 15 16 17 18 19 24 25 26 27 30 31 34
3 8 18 1 4 5 6 7 12 13 14 15 16 20 21 22 23 28 29 32
--Info-for-bulcri------------------ to be used in inclu
3
3
3
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
--Info-for-control-----------------to be used in control
NTYPE= 8 NMAX= 34 NBAS= 27 NREC= 3
19 14 18 19 19
1507 44 415 770 1141 to be used in control at 4th line : IB(I), I = 1,NBULK
NBAS= (used in self)

35

RSLMTOASA

4.8 clust
Clust-bulk-bcc
II = 4957
.00000000 .00000000 .00000000 1 1 -3.00000000 -5.00000000 -6.00000000 1 1
-2.50000000 -4.50000000 -6.50000000 1 1 -2.00000000 -4.00000000 -7.00000000 1 1
-3.00000000 -6.00000000 -5.00000000 1 1 -2.50000000 -5.50000000 -5.50000000 1 1
-2.00000000 -5.00000000 -6.00000000 1 1 -1.50000000 -4.50000000 -6.50000000 1 1
-1.00000000 -4.00000000 -7.00000000 1 1 -.50000000 -3.50000000 -7.50000000 1 1
-2.50000000 -6.50000000 -4.50000000 1 1 -2.00000000 -6.00000000 -5.00000000 1 1
-1.50000000 -5.50000000 -5.50000000 1 1 -1.00000000 -5.00000000 -6.00000000 1 1
-.50000000 -4.50000000 -6.50000000 1 1 .00000000 -4.00000000 -7.00000000 1 1
.50000000 -3.50000000 -7.50000000 1 1 -2.00000000 -7.00000000 -4.00000000 1 1
1st line : Number of atoms in the clust file
2nd line : first 5 columns - positions x, y, z, IZP, NO of atom 1 |
second 5 columns the same for atom 2
3rd line : first 5 columns - positions x, y, z, IZP, NO of atom 3 |
second 5 columns the same for atom 4

36

RSLMTOASA

4.9 self
::::::::::::::
self (example for Fe bulk)
::::::::::::::
ITER= 2 NBLK= 0
1 1 12900 -0.800 0.500 0 8.00000 -0.06964 F F
11
ATOM
SHIFTS
MADELUNG POT WS
1 -0.00000041 0.00000054 -0.00000006 2.66220000
ATOM Q0NEUTER
Q2NEUTER
1 0.35000000 0.00000000
1 0.35000000 0.00000000
1 4.30000000 0.00000000
1 0.35000000 0.00000000
1 0.35000000 0.00000000
1 2.30000000 0.00000000
NBAS= 1WSM= 2.66220000
ATOM TYPE
1 1
1st line: ITER= 2 NBLK= 0
ITER - self adjusts (just leave it)
NBLK - bulk calculation NBLK=0, for other systems (surface, defects use NBLK=1)
2nd line: 1 1 12900 -0.800 0.500 0 8.00000 -0.06964 F F
the first two numbers (1 1) subtract 1 from LL for s-p and d (leave as it is)
----------------------------------------------------------------Then have the number of atoms with different IZP in the cell (1) followed
by the number 2900 which indicates the number of points used to obtain the LDOS
----------------------------------------------------------------------Next have EMIN and EMAX (limits of LDOS)- these are adjusted automatically
according to values given on the file 'direct'
---------------------------------------------------------Leave the next zero (should always be zero)
----------------------------------------------------------Next comes the the total number of valence electrons used to obtain the Fermi
level- 8 for Fe bulk; other example:ZrFe2(Zr=4 and Fe=8- Have 2Zr and 4Fe in the ZrFe2 cell
giving 40 electrons)
---------------------------------------------------------For periodic systems the next number is output (Fermi level)
----------------------------------------------------------The first logical is verbosity (leave as it is)
-----------------------------------------------------------The second logical indicates - T (fix the Fermi level to the number given)
F (fix given charge- Fermi level is output)
for periodic systems always use F
for impurities, surface, always use T
3rd line: 1 1
# of inequivalent atoms (IZP)- here 1 Fe bulk
# of atoms of first kind in the cell (1)

37

RSLMTOASA

# of atoms of the second kind in the cell, etc.. if more types

4th and 5th lines: ATOM
SHIFTS
MADELUNG POT WS
1 -0.00000041 0.00000054 -0.00000006 2.66220000
explanation of numbers above
first collumn gives atoms 1 to # of inequivalent sites being calculated.
---------------------------------------------------------------next two collumns are output (can use zeros to start)
---------------------------------------------------------------4th collumn is gives VES for atom 1 to # given- output (can give zero as first
guess)
_______________________________________________________________
5th collumn- WS radius for each type of atom in a. u.
6th, 7th ..lines:
ATOM Q0NEUTER Q2NEUTER
1 0.35000000 0.00000000
1 0.35000000 0.00000000
1 4.30000000 0.00000000
1 0.35000000 0.00000000
1 0.35000000 0.00000000
1 2.30000000 0.00000000
explanation of collumns above
First collumn gives # of the atom (from 1 to # of inequivalent sites IZP)
---------------------------------------------------------------------Second collumn gives charge (s-p and d for up and dw) of atomsANY COMBINATION CAN BE USED AS LONG AS THE SUMM GIVES THE CORRECT
NUMBER OF ELECTRONS (EX: 8 in Fe). It is used to obtain charge transfers
-----------------------------------------------------------------------Leave third collumn as it is (not relevant, but should be there)
13th line:
NBAS= 1WSM= 2.66220000
explanation of numbers above
NBAS= # of atoms in the cell
NBAS=1 bulk
NBAS= 17 surface
NBAS= # (from newclu.x)
----------------------------------------------------------------------WSM= Average WS radius in a. u.
14th line:
ATOM TYPE
1 1
explanation of the two collumns above
First collumn:
# of inequivalent NO from 1 to the number of inequivalent atoms as given
in output from newclu.x
----------------------------------------------------------------Second collumn:
IZP type of each of these atoms

38

RSLMTOASA

::::::::::::::::::::::::::::::::::::::::::
self (example for Pt surface with 6 layers being calculated self-consit. (2 empty spheres +4 Pt
layers)
::::::::::::::::::::::::::::::::::::::::::
Note: last line is different from self for bulk (INIT= 8 NBAS= 17WSM= 2.89700000)
INIT= 8 (output just leave it)
NBAS= 17 (always for surface)
WSM= 2.89700000 (Wigner Seitz radus)
ITER= 2 NBLK= 1
1 1 62900 -1.100 0.100 0 10.00000 -0.06556 F T
6111111
ATOM
SHIFTS
MADELUNG POT WS
1 0.00000025 0.00004062 1.03793294 2.89700000
2 0.00000751 0.00002048 0.79592524 2.89700000
3 -0.00000242 -0.00000087 0.05212606 2.89700000
4 0.00000084 0.00000145 0.00598992 2.89700000
5 0.00000021 0.00000096 0.01680554 2.89700000
6 -0.00000007 0.00000063 0.01469124 2.89700000
ATOM Q0NEUTER
Q2NEUTER
1 0.00000000 0.00000000
1 0.00000000 0.00000000
1 0.00000000 0.00000000
1 0.00000000 0.00000000
1 0.00000000 0.00000000
1 0.00000000 0.00000000
ATOM Q0NEUTER
Q2NEUTER
2 0.00000000 0.00000000
2 0.00000000 0.00000000
2 0.00000000 0.00000000
2 0.00000000 0.00000000
2 0.00000000 0.00000000
2 0.00000000 0.00000000
ATOM Q0NEUTER
Q2NEUTER
3 0.35000000 0.00000000
3 0.35000000 0.00000000
3 4.30000000 0.00000000
3 0.35000000 0.00000000
3 0.35000000 0.00000000
3 4.30000000 0.00000000
ATOM Q0NEUTER
Q2NEUTER
4 0.35000000 0.00000000
4 0.35000000 0.00000000
4 4.30000000 0.00000000
4 0.35000000 0.00000000
4 0.35000000 0.00000000
4 4.30000000 0.00000000
ATOM Q0NEUTER
Q2NEUTER
5 0.35000000 0.00000000

39

RSLMTOASA

5 0.35000000 0.00000000
5 4.30000000 0.00000000
5 0.35000000 0.00000000
5 0.35000000 0.00000000
5 4.30000000 0.00000000
ATOM Q0NEUTER
Q2NEUTER
6 0.35000000 0.00000000
6 0.35000000 0.00000000
6 4.30000000 0.00000000
6 0.35000000 0.00000000
6 0.35000000 0.00000000
6 4.30000000 0.00000000
INIT= 8 NBAS= 17WSM= 2.89700000

40

RSLMTOASA

4.10 direct
::::::::::::::
direct
::::::::::::::
5 5 -0.9000 0.0000 1.00 0.50E-06 F
ATOM
MIXING
1 Mixing= 0.0002 Mixmag= 0.0500 FREEZE= F
2 Mixing= 0.0002 Mixmag= 0.0500 FREEZE= F
3 Mixing= 0.0005 Mixmag= 0.0500 FREEZE= F
4 Mixing= 0.0005 Mixmag= 0.0500 FREEZE= F
5 Mixing= 0.0005 Mixmag= 0.0500 FREEZE= F
1 F
1 F
1 F
1 F
1 F
1 F
1 F
1st line: 5 5 -0.9000 0.0000 1.00 0.50E-06 F
NCLAS NLOOP EIN ESU VES-BETA EPS OP
NCLAS= # of inequivalent sites being calculated (equal to NREC from control)
NLOOP= # of self-consistent iteration loops
EIN= lower limit (in Ryd.) for the energies (should be lower than
the bottom of all (s,p,d) bands being considered)
ESU= upper limit (in Ryd.) for the energies...( should be higher
than the Fermi energy)
VES-BETA= MIX (how much of the new solution will be included)
EPS = preciso na convergncia - just leave as it is.
BEMG= Magnetic mix (iused only when LM in the second collumn is T)
OP = if F no OP (Orbital Polarization) calculation
= if T OP calculation (to save time, first converge with no OP and with this guess perform
the OP calculation)
2nd line: ATOM

MIXING

3rd , 4th , 5th , 6th and 7th lines: (shall have NCLAS lines)
1 Mixing= 0.0002 Mixmag= 0.0500 FREEZE= F
2 Mixing= 0.0002 Mixmag= 0.0500 FREEZE= F
3 Mixing= 0.0005 Mixmag= 0.0500 FREEZE= F
4 Mixing= 0.0005 Mixmag= 0.0500 FREEZE= F
5 Mixing= 0.0005 Mixmag= 0.0500 FREEZE= F
-

1st column: Atom type

2nd column: (Mixing= 0.0002 ) mix in occupation for each atom type. Set Mixing=
0.0000 to activate Broyden mixing.
3rd column: (Mixmag= 0.0500) used only if LM (see below) is T. Mix between
occupations in spin up and down.

41

RSLMTOASA

4th column: (FREEZE= F ). For collinear calculation always use F flag. In the case of
non-collinear calculations the Magnetic directions can be fixed by having FREEZE
= T.
+ With fixed spins (FREEZE=T) for all atoms and LROT=T (see control), only the
diagonal part of the spin density is calculated => almost 3 times faster. (In this case, no
relaxations of spin directions are possible)

8th , 9th lines: 1 F

NITER LM (from 1 until NLOOP) There should be at least NLOOP lines, since each one
governs one iteration.
1st column: 1 (no rigid band iteration within the loop)
N (an integer number N indicates that N rigid band loops will be performed at that
iteration)
2nd collumn : F (no magnetic mixing) = LM
T (do magnetic mixing, with mix indicated in Mixmag= above.

42

RSLMTOASA

4.11 at1, at2, at3 (atomic files)

::::::::::::::
at1 (example for Zr)
::::::::::::::
< Zr > 40.0
36.0
4.0
-4197.357015
7068.935745
--------- END OF
5.61655522
5.31316466
4.56528123
5.62335555
5.35146426
4.62711984
--------- END OF
-.29402000
-.20802082
-.19681747
-.31579493
-.16616606
-.18447860
--------- END OF

3.278958
2 2 0 T F
.114638
-.693962
-.852267
.000000
-13926.011937
-216.903617
GENERAL DATA ---------.31582319
.00000000
.35266858
.00000000
1.10036386
.00000000
.34697181
.00000000
.48242509
.00000000
1.51638536
.00000000
START DATA ------------.10327748
.37832465
.73347833
.37483131
.11797792
.18261940
-.13309907
.37849643
.69517487
.37104812
.08958087
.18064835
POT PARAMETERS --------

279
.020
.030811
3.270000
-7073.979810
.00681652
.00420036
.01210045
.00423076
.00468194
.01083213

0
0
0
0
0
0

.43940060
.12828941
.02685753
.43929978
.12680581
.02512412

4.25616662
4.12158458
1.43319884
4.25071730
4.17772574
1.38807377

1st line: < Zr > 40.0

3.278958 2 2 0 T F 279 .020

< Zr > = Symbol
40.0 = atomic number
3.278958 = WS radius in u.a
2 2 0 do not change
T F - The first T or F - True if spin polarized, false otherwise
- The second T or F -True if scalar rel. F for non-relat.
- 279 do not change (set by code)
- .020 for non-relat. (new version, there is no option for non-relat. calculations)
.030 for scalar-relat and fully relat. (new version, always .030)
2nd line: 36.0 4.0
.114646
-.693963
.030815
- 36.0 = #of core (36) electrons
- 4.0 = # of valence (4) electrons
- .114646
-.693963
.030815 (these numbers are output, leave them)
3rd and 4th lines: two lines below are also output
-4197.356990
-.852267
.000000
3.270000
7068.935793 -13926.011975 -216.903625 -7073.979808
--------- END OF GENERAL DATA ---------6th , 7th , 8th 11th lines: After END OF GENERAL DATA have 5 collumns with numbers
explained below:
-

- 1st column - # Quantico for s, p and d (up and dw) (integer part Ex: 5s, 5p and 4d for Zr)
Followed by Log. Deriv. (if unknown set to half)
Example: 5.50000000 for the 5s
- 2nd column- guess for s, p and d (up and dw) occupations
- 3rd column- guess for 1st moment (chosen to be always zeros)

43

RSLMTOASA

- 4th column- guess for second moment of the LDOS

- 5th column- always zeros (do not change)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
5.61656444 .31582307 .00000000 .00681816 0
5.31316018 .35267431 .00000000 .00420020 0
4.56526874 1.10030449 .00000000 .01210003 0
5.62335928 .34698057 .00000000 .00423146 0
5.35146970 .48243388 .00000000 .00468242 0
4.62712626 1.51642978 .00000000 .01083217 0
--------- END OF START DATA ------------

13th 19th lines: Output for pot. parameters- initial numbers will be overwritten. See file eximag for this
information
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-.29400644 -.10327505 .37832458 .43940034 4.25614876
-.20802769 .73348215 .37483192 .12828963 4.12157382
-.19682269 .11798166 .18262005 .02685790 1.43321027
-.31579322 -.13310192 .37849640 .43929968 4.25071016
-.16615953 .69517102 .37104764 .12680561 4.17773314
-.18447715 .08957796 .18064812 .02512393 1.38806882
--------- END OF POT PARAMETERS --------

44

RSLMTOASA

::::::::::::::
at1 (example for first empty sphere , for a surface with two empty sphere layers)
::::::::::::::
< V > 0.0
2.669000 2 2 0 T T
69 0.030
0.0 0.0
0.002165
-0.128124
-0.000001
0.000000
-0.001569
0.000000
3.270000
-0.001331
0.000000
-0.000185
-0.001516
--------- END OF GENERAL DATA ---------1.22245033 0.00038348 0.00000000 0.00000959 0
2.16138879 0.00038531 0.00000000 0.00000814 0
3.11913934 0.00031393 0.00000000 0.00000237 0
1.22245679 0.00038352 0.00000000 0.00000959 0
2.16139193 0.00038520 0.00000000 0.00000814 0
3.11913946 0.00031394 0.00000000 0.00000237 0
--------- END OF START DATA ------------0.74238811 0.31385717 0.41810942 0.43720229 4.77327056
-0.73985329 1.49129970 0.44334249 0.12319791 8.28886787
-0.68340911 3.20620829 0.47120715 0.06693045 12.72928068
-0.74235480 0.31385281 0.41810746 0.43720152 4.77318295
-0.73981580 1.49129230 0.44334087 0.12319759 8.28876573
-0.68340512 3.20620807 0.47120702 0.06693044 12.72927038
--------- END OF POT PARAMETERS --------

::::::::::::::
at2 (example for second empty sphere-near metal layers , for a surface with two empty
sphere layers)
::::::::::::::
< V > 0.0
2.669000 2 2 0 T T
69 0.030
0.0 0.0
0.205240
-0.433549
0.000000
0.000000
-0.129128
0.000000
3.270000
-0.053991
0.001816
-0.061556
-0.113731
--------- END OF GENERAL DATA ---------1.33143005 0.04523205 0.00000000 0.00065296 0
2.20243583 0.04002669 0.00000000 0.00051057 0
3.13417552 0.01736097 0.00000000 0.00013033 0
1.33143198 0.04523258 0.00000000 0.00065299 0
2.20243603 0.04002685 0.00000000 0.00051055 0
3.13417549 0.01736113 0.00000000 0.00013033 0
--------- END OF START DATA ------------0.63009049 0.03803131 0.40372547 0.42857423 4.01129298
-0.63375045 1.17710481 0.43079818 0.12010000 7.44708626
-0.61612805 2.86853858 0.46185652 0.06561810 11.91538197
-0.63008648 0.03803051 0.40372524 0.42857409 4.01128247
-0.63374947 1.17710413 0.43079812 0.12009999 7.44708257
-0.61612905 2.86853831 0.46185654 0.06561810 11.91538353
--------- END OF POT PARAMETERS --------

45


::::::::::::::
at3 (example for Cu surface layer)
::::::::::::::
< Cu > 29.0
2.669000 2 2 0 T T 253 0.030
18.0 11.0
-0.268171
-0.693335
0.000000
-1904.705023
-3.209378
0.000000
3.270000
3360.291613 -6534.961660 -130.950475 -3305.620522
--------- END OF GENERAL DATA ---------4.74029261 0.34642831 0.00000000 0.01073307 0
4.43159184 0.23929174 0.00000000 0.00556929 0
3.89535050 4.78019426 0.00000000 0.01931255 0
4.74029323 0.34642935 0.00000000 0.01073321 0
4.43159170 0.23929156 0.00000000 0.00556927 0
3.89535043 4.78019377 0.00000000 0.01931252 0
--------- END OF START DATA ------------0.43456888 -0.41485895 0.40604574 0.41985561 4.04569900
-0.33849997 0.57999118 0.39525007 0.11135299 5.82258607
-0.28725643 -0.28598219 0.09560559 -0.00361587 0.62095189
-0.43456773 -0.41485903 0.40604574 0.41985558 4.04569712
-0.33850031 0.57999112 0.39525008 0.11135299 5.82258660
-0.28725645 -0.28598217 0.09560560 -0.00361587 0.62095194
--------- END OF POT PARAMETERS --------

RSLMTOASA

46

RSLMTOASA

4.12 uppar
::::::::::::::
uppar (example for Fe-bulk)
::::::::::::::
-0.305155 0.399908 0.154994
0.342224 0.260727 0.648479
-0.214410 0.117631 0.018839
0.012382 0.004454 0.009983

-0.468632
-0.572468
0.931435
-0.025330

1st , 2nd and 3rd lines: These are tight-binding LMTO parameters to build the Hamiltonian for s, p
and d orbitals. The numbers are overwritten at each iteration- can use Varena Lecture parameters
for pure elements as first guess.
1st column: gives Cbar (
() are potential
2nd column: gives the square root of Deltabar (), where
parameters of the Hamiltonian H=
/ /
3rd column: o values, used when the hoh term is included in the Hamiltonian.
4th column: gives E (the band center)
-0.305155 0.399908 0.154994 -0.468632 ! (s orbital)
0.342224 0.260727 0.648479 -0.572468 ! (p orbital)
-0.214410 0.117631 0.018839 0.931435 ! (d orbital)

/ oE

4th line: 1st, 2nd , 3rd and 4th numbers are output (set zero as first guess)
4th number gives the up orbital moment
0.012382 0.004454 0.009983 -0.025330

**Note: For Fe bulk there are only four lines, since we have only one type of atom.
For larger systems with more than one type of atoms, each type of atom shall have
their own 4 lines. See example for surfaces, defects on surfaces.
***THE NUMBERS FOR DOWN ELECTRONS ARE PLACED ON A SIMILAR FILE
'dwpar'.

47

RSLMTOASA

::::::::::::::
uppar (example for Cu surface with 2 empty sphere layers and 3 Cu layers)
::::::::::::::
-0.427087 0.394662 0.073054 -0.454325 Cu bulk (will not be changed)
0.257146 0.261644 0.605602 -0.562492 Cu bulk (will not be changed)
-0.293588 0.096136 0.003361 1.593997 Cu bulk (will not be changed)
0.011993 0.008367 0.011445 0.000000 Cu bulk (will not be changed)
0.324043 0.193988 0.490061 -1.093813
first empty sphere (ES1)
0.290543 0.090217 0.454026 -1.754320
first empty sphere (ES1)
-0.047904 0.007164 0.059135 -16.653291
first empty sphere (ES1)
-0.000001 -0.000001 0.006626 0.000000
first empty sphere (ES1)
0.219459 0.271186 0.448784 -0.731509
second empty sphere (ES1)
0.392789 0.148870 0.625774 -1.045795
second empty sphere (ES1)
0.143850 0.047610 0.359213 -2.496894
second empty sphere (ES1)
-0.000002 -0.000002 0.006638 0.000000
second empty sphere (ES1)
-0.376833 0.402581 0.019542 -0.436607
Cu (S)
0.303232 0.259718 0.603538 -0.568154
Cu (S)
-0.247785 0.095797 0.001277 1.564620
Cu (S)
0.012118 0.008355 0.011454 0.000000
Cu (S)
-0.439608 0.394590 0.076612 -0.454956
Cu (S-1)
0.252380 0.263707 0.602745 -0.556898
Cu (S-1)
-0.296434 0.096712 0.003367 1.603485
Cu (S-1)
0.012028 0.008353 0.011425 0.000000
Cu (S-1)
-0.414599 0.390051 0.096090 -0.463958
Cu (S-2)
0.263606 0.259874 0.609134 -0.567328
Cu (S-2)
-0.284798 0.095845 0.003859 1.590101
Cu (S-2)
0.011927 0.008377 0.011453 0.000000
Cu (S-1)

48

RSLMTOASA

::::::::::::::
uppar (example for 3 Cr adatoms on Cu surface with 2 empty sphere layers and 3 Cu
layers)
::::::::::::::
-0.427087 0.394662 0.073054 -0.454325 Cu bulk (will not be changed)
0.257146 0.261644 0.605602 -0.562492 Cu bulk (will not be changed)
-0.293588 0.096136 0.003361 1.593997 Cu bulk (will not be changed)
0.011993 0.008367 0.011445 0.000000 Cu bulk (will not be changed)
0.324043 0.193988 0.490061 -1.093813
first empty sphere (ES1) fixed
0.290543 0.090217 0.454026 -1.754320
first empty sphere (ES1) fixed
-0.047904 0.007164 0.059135 -16.653291
first empty sphere (ES1) fixed
-0.000001 -0.000001 0.006626 0.000000
first empty sphere (ES1) fixed
0.219459 0.271186 0.448784 -0.731509
second empty sphere (ES1) fixed
0.392789 0.148870 0.625774 -1.045795
second empty sphere (ES1) fixed
0.143850 0.047610 0.359213 -2.496894
second empty sphere (ES1) fixed
-0.000002 -0.000002 0.006638 0.000000
second empty sphere (ES1) fixed
-0.376833 0.402581 0.019542 -0.436607
Cu (S) fixed
0.303232 0.259718 0.603538 -0.568154
Cu (S) fixed
-0.247785 0.095797 0.001277 1.564620
Cu (S) fixed
0.012118 0.008355 0.011454 0.000000
Cu (S) fixed
-0.439608 0.394590 0.076612 -0.454956
Cu (S-1) fixed
0.252380 0.263707 0.602745 -0.556898
Cu (S-1) fixed
-0.296434 0.096712 0.003367 1.603485
Cu (S-1) fixed
0.012028 0.008353 0.011425 0.000000
Cu (S-1) fixed
-0.414599 0.390051 0.096090 -0.463958
Cu (S-2) fixed
0.263606 0.259874 0.609134 -0.567328
Cu (S-2) fixed
-0.284798 0.095845 0.003859 1.590101
Cu (S-2) fixed
0.011927 0.008377 0.011453 0.000000
Cu (S-1) fixed
-0.334169 0.430649 0.073624 -0.433293 Cr atom 1 (to be calculated self-consistently)
0.309551 0.262550 0.653895 -0.584900 Cr atom 1 (to be calculated self-consistently)
-0.194051 0.144226 0.017235 0.582126 Cr atom 1 (to be calculated self-consistently)
0.013822 0.002578 0.008886 -0.041079 Cr atom 1 (to be calculated self-consistently)
-0.314482 0.425412 0.096092 -0.441220 Cr atom 2 (to be calculated self-consistently)
0.318043 0.259719 0.656886 -0.592189 Cr atom 2 (to be calculated self-consistently)
-0.188322 0.142788 0.016693 0.583607 Cr atom 2 (to be calculated self-consistently)
0.013748 0.002597 0.008926 -0.047573 Cr atom 2 (to be calculated self-consistently)
-0.314614 0.425446 0.095927 -0.441170 Cr atom 3 (to be calculated self-consistently)
0.317368 0.259610 0.657032 -0.592497 Cr atom 3 (to be calculated self-consistently)
-0.188272 0.142804 0.016634 0.583683 Cr atom 3 (to be calculated self-consistently)
0.013749 0.002596 0.008926 -0.046940 Cr atom 3 (to be calculated self-consistently)

49

RSLMTOASA

4.13 dwpar: the same as uppar for down electrons

::::::::::::::
dwpar (example for Fe-bulk)
::::::::::::::
-0.278599 0.403090 0.158508
0.396480 0.268082 0.643816
-0.057955 0.136960 0.152093
0.012721 0.003488 0.008194

-0.465145
-0.554385
0.360111
0.039383

50

RSLMTOASA

4.14 alelay.dat: used only for surface calculations

::::::::::::::
alelay.dat (example for (001) fcc surface )
::::::::::::::
MADL
IDSYST= 6
FOR008=matrix
Madelung potential for FCC(001) multilayer
STORE...=N
MODE...=2D NLAM2D=17 NPRN..= 0 ICNVRG= 0 MSGL..= 0
LAMDA....=
4.00 AMAX....=
4.00 BMAX....=
4.00
NQ3....= 1 LAT...= 1 IPRIM.= 0
A........=
1.0 B.......=
1.0 C.......=
1.0
BSX(1)...=0.50000000 BSY(1)..=-0.5000000 BSZ(1)..=
0.0
BSX(2)...=0.50000000 BSY(2)..=
0.5 BSZ(2)..=
0.0
BSX(3)...=0.50000000 BSY(3)..=0.00000000 BSZ(3)..=0.50000000
QX(1)....=
0.0 QY(1)...=
0.0 QZ(1)...=
0.0
Q(s)
0.0
0.0
0.0
0.0
0.0
0.0
Q(s)
-1.000000 1.0
0.0
0.0
0.0
0.0
Q(s)
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
Q(3zz-1) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(3zz-1) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(3xx-1) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0

0.0
0.0
0.0
0.0
0.0

1st , 2nd 8th line: must be left as it is.

8th , 9th and 10th lines: must be changed according to surface direction
8th and 9th lines: two vectors (x, y and z coordinates) which define the surface
plane
BSX(1)...=0.50000000 BSY(1)..=-0.5000000 BSZ(1)..=
0.0
BSX(2)...=0.50000000 BSY(2)..=
0.5 BSZ(2)..=
0.0
10th line: a vector from one site on surface plane to another site located in next
layer
BSX(3)...=0.50000000 BSY(3)..=0.00000000 BSZ(3)..=0.50000000

11th , lines: must be left as it is.

51

RSLMTOASA

::::::::::::::
alelay.dat_bcc001 (example for (001) bcc surface )
::::::::::::::
MADL
IDSYST= 6
FOR008=matrix
Madelung potential for BCC(001) multilayer
STORE...=N
MODE...=2D NLAM2D=17 NPRN..= 0 ICNVRG= 0 MSGL..= 0
LAMDA....=
4.00 AMAX....=
4.00 BMAX....=
4.00
NQ3....= 1 LAT...= 1 IPRIM.= 0
A........=
1.0 B.......=
1.0 C.......=
1.0
BSX(1)...=1.00000000 BSY(1)..=0.00000000 BSZ(1)..=
0.0
BSX(2)...=0.00000000 BSY(2)..=
1.0 BSZ(2)..=
0.0
BSX(3)...=0.50000000 BSY(3)..=0.50000000 BSZ(3)..=0.50000000
QX(1)....=
0.0 QY(1)...=
0.0 QZ(1)...=
0.0
Q(s)
0.0
0.0
0.0
0.0
0.0
0.0
Q(s)
-1.000000 1.0
0.0
0.0
0.0
0.0
Q(s)
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
Q(3zz-1) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(3zz-1) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(3xx-1) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0

0.0
0.0
0.0
0.0
0.0

52


::::::::::::::
alelay.dat-fcc110 (example for (110) fcc surface )
::::::::::::::
MADL
IDSYST= 7
FOR008=matrix
Madelung potential for FCC110
STORE...=N
MODE...=2D NLAM2D=17 NPRN..= 0 ICNVRG= 0 MSGL..= 0
LAMDA....=
4.00 AMAX....=
4.00 BMAX....=
4.00
NQ3....= 1 LAT...= 1 IPRIM.= 0
A........=
1.0 B.......=
1.0 C.......=
1.0
BSX(1)...=0.70710700 BSY(1)..=0.00000000 BSZ(1)..=
0.0
BSX(2)...=0.00000000 BSY(2)..=1.00000000 BSZ(2)..=
0.0
BSX(3)...=0.35355305 BSY(3)..=0.50000000 BSZ(3)..=0.35355305
QX(1)....=
0.0 QY(1)...=
0.0 QZ(1)...=
0.0
Q(s)
0.0
0.0
0.0
0.0
0.0
0.0
Q(s)
-1.000000 1.0
0.0
0.0
0.0
0.0
Q(s)
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
Q(3zz-1) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(3zz-1) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(3xx-1) 0.000000 0.000000 0.000000 0.000000
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000
Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(xy) 0.000000 0.000000 0.000000 0.000000

RSLMTOASA

53

RSLMTOASA

::::::::::::::
alelay.dat_fcc111 (example for (111) fcc surface )
::::::::::::::
MADL
IDSYST= 6
FOR008=matrix
Madelung potential for FCC(111) multilayer
STORE...=N
MODE...=2D NLAM2D=17 NPRN..= 0 ICNVRG= 0 MSGL..= 0
LAMDA....=
4.00 AMAX....=
4.00 BMAX....=
4.00
NQ3....= 1 LAT...= 1 IPRIM.= 0
A........=
1.0 B.......=
1.0 C.......=
1.0
BSX(1)...=-0.5000000 BSY(1)..=0.00000000 BSZ(1)..=
0.5
BSX(2)...=0.50000000 BSY(2)..=
-0.5 BSZ(2)..=
0.0
BSX(3)...=0.00000000 BSY(3)..=-0.5000000 BSZ(3)..=-0.5000000
QX(1)....=
0.0 QY(1)...=
0.0 QZ(1)...=
0.0
Q(s)
0.0
0.0
0.0
0.0
0.0
0.0
Q(s)
-1.000000 1.0
0.0
0.0
0.0
0.0
Q(s)
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
0.0
0.0
Q(z)
0.0
0.0
0.0
0.0
Q(3zz-1) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(3zz-1) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(3xx-1) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000 0.0
0.0
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xx-yy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0
Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0

0.0
0.0
0.0
0.0
0.0

54

RSLMTOASA

4.15 bulcri: used only for defects on surfaces

::::::::::::::
bulcri (this example refers to a system with 3 atoms embedded in Pt surface, where the Pt
surface has been converged with 6 layers (2 layers of empty spheres and 4 layers of Pt) + bulk,
i.e. NBULK=7)
::::::::::::::
7 27
0.000000 0.00000
0.000493 0.83748
0.145479 0.69004
-0.169687 0.02374
0.025959 -0.01232
-0.002633 -0.00324
0.000014 -0.00248
3
3
3
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4

1st line: 7 27
-

7=NBULK, 27=NBAS
NBULK = number of atoms type bulk (the same as in control file)
NBAS = (used in self), this information is given on screen running newclu.x

2nd until (NBULK-1) (for this example 8th ) line:

55

RSLMTOASA

1st column: Charge transfer

2nd column: VES
These information came from the free surface self-consistent calculation and can be
found on file eximag (see below):
2nd line is always 0.000000 0.00000 (charge transfer and VES for bulk)

** Results given on file eximag for a surface calculation:

CLASS CHG.TRANSFER
VES
VMAD
1
0.000493
-0.00538
0.83748
2
0.145479
-0.15555
0.69004
3
-0.169687
-0.82379
0.02374
4
0.025959
-0.85825
-0.01232
5
-0.002633
-0.85102
-0.00324
6
0.000014
-0.85472
-0.00248

(NBULK+1) (for this example 9th ) line until the end: (IZP-old of the first atom in the
clust until NBAS, where IZP-old = IZP type in clust file before the defects have been
included) . Copy these lines from information given on screen output from newclu.x
(section 4.7)

56

RSLMTOASA

4.16 noncol: used only for non-collinear calculations (NSP=3 or NSPIN=4 in control
file)
::::::::::::::
noncol (example for 3 atoms as a defect on Pt surface with NBULK=7)
::::::::::::::
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
-0.581828
0.015536
0.606003

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
-0.568087
0.997284
-0.386428

1.000000
1.000000
1.000000
1.000000
1.000000
1.000000
1.000000
-0.582025
-0.072001
0.695294

The 3 columns refer to spin moment directions (x, y, z) for NTYPE=1, NTYPE.
Therefore, the 1st , 2nd 7th (since NBULK=7) are the spin moment directions (
,
for
the
bulk
types.
These
directions
are
fixed
in
the
self
consistent
,
,
calculation.
8th , 9th and 10th are the spin moments for the atoms as a defect on Pt surface. These
directions are calculated on each self-consistent iteration (see below).
,

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
-0.581828
0.015536
0.606003

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
-0.568087
0.997284
-0.386428

1.000000 type bulk = 1 (Pt bulk)

1.000000 type bulk = 2 (Empty Sphere 2)
1.000000 type bulk = 3 (Empty Sphere 1)
1.000000 type bulk = 4 (Pt (S))
1.000000 type bulk = 5 (Pt (S-1))
1.000000 type bulk = 6 (Pt (S-2))
1.000000 type bulk = 7 (Pt (S-3))
-0.582025 type = 8 (at1 - defect)
-0.072001 type = 9 (at2 defect)
0.695294 type = 10 (at3 defect)

57

RSLMTOASA

4.17 str.out: output from structb.x program

If it gives VECTOR NOT FOUND you should review your input file control

.
::::::::::::::
str.out (example for Fe-bulk)
::::::::::::::
4957 (! number of sites in clust file)
LATTICE COORDINATES (! Lattice coord. x a (lattice parameter))
1 0.0000 0.0000 0.0000 2 -8.5836-14.3060-17.1672
3 -7.1530-12.8754-18.5978 4 -5.7224-11.4448-20.0284
5 -8.5836-17.1672-14.3060 6 -7.1530-15.7366-15.7366
7 -5.7224-14.3060-17.1672 8 -4.2918-12.8754-18.5978
9 -2.8612-11.4448-20.0284 10 -1.4306-10.0142-21.4590
11 -7.1530-18.5978-12.8754 12 -5.7224-17.1672-14.3060
13 -4.2918-15.7366-15.7366 14 -2.8612-14.3060-17.1672
NEAREST NEIGHBOUR MAP (! Lattice coord. x a (lattice parameter))
ATOM TYPE CONNECTIVITY NEIGHBOURS
ATOM(! in clust file) TYPE (IZP in clust file) CONNECTIVITY (number of neighbors until
CT (cut radius given in control))
NEIGHBOURS (!give the neigh. map the numbers
correspond to sites in clust file)
1 1 15 2161 2162 2179 2180 2460 2461 2479 2480 2498 2499 2779 2780 2797 2798
2 1 15 0 0 0 0 0 0 0 3 6 7 53 54 61 62
3 1 15 0 0 0 0 0 0 2 4 7 8 54 55 62 63
4 1 15 0 0 0 0 0 0 3 0 8 9 55 56 63 64
5 1 15 0 0 0 0 0 0 0 6 11 12 60 61 69 70
6 1 15 0 0 0 0 0 2 5 7 12 13 61 62 70 71
7 1 15 0 0 0 0 2 3 6 8 13 14 62 63 71 72
8 1 15 0 0 0 0 3 4 7 9 14 15 63 64 72 73
9 1 15 0 0 0 0 4 0 8 10 15 16 64 65 73 74
10 1 15
0 0 0 0 0 0 9 0 16 17 65 66 74 75
11 1 15
0 0 0 0 0 5 0 12 18 19 69 70 79 80
12 1 15
0 0 0 0 5 6 11 13 19 20 70 71 80 81
13 1 15
0 0 0 0 6 7 12 14 20 21 71 72 81 82
14 1 15
0 0 0 0 7 8 13 15 21 22 72 73 82 83
4957 15
113
0.0000 0.0000 0.0000
-1.4306 -4.2918 -4.2918
0.0000 -2.8612 -5.7224
0.0000 -5.7224 -2.8612
1.4306 -4.2918 -4.2918
-4.2918 -1.4306 -4.2918
-2.8612 0.0000 -5.7224
-4.2918 -4.2918 -1.4306
-2.8612 -2.8612 -2.8612
-1.4306 -1.4306 -4.2918
0.0000 0.0000 -5.7224

58

RSLMTOASA

4.18 ctrdos: input for lzav.x program (pos-proceeding)

:::::::::::::: ::::::::::::: ::::::::::::: :::::::::::::
ctrdos (example for Fe bulk)
:::::::::::::: ::::::::::::: ::::::::::::: :::::::::::::
1 1 12900 -0.800 0.200 0 8.00000 -.06964 F T
11
1211
nd

rd

1st and 2nd lines: equal to 2 and 3 line from self

LISP,LID,NA,NV,EMIN,EMAX,IND,QQV,EF,LP,LEFQV
NCLAS,(NTIPO(I),I=1,NCLAS)
3rd line: 1 2 1 1
IDOS NSP IDOSS IEN
IDOS = 2, LDOS s,p,d for each type of atom
= 1, LDOS s,p,d ony for the first atom
= 0, no output for LDOS
NSP = 1, non-magnetic calculation
2, magnetic calculation (for this version of the code, use always NSP=2)
IDOSS=0, no - output LDOS per symetry
1, yes- output LDOS per symetry
IEN = 0, usual energy scale
1, energies relative to Fermi Level

59

4.19 ginfo: output for lzav.x program (pos-proceeding)

::::::::::::::
ginfo (example for Fe-bulk)
::::::::::::::
ATOM : 1
BAND OCCUP.
OCCUP/SIMMET.
1
.3343018 .3343018
2
.3682031 .1241065 .1227114 .1213852
3 4.3519259 .8883028 .8212898 .9480903 .8131987 .8810443
4
.3557549 .3557549
5
.4425268 .1457573 .1475109 .1492586
6 2.1473167 .4014613 .5065205 .3115683 .5102090 .4175575
***** MAG.MOM./BAND
MAG.MOM./BAND/SIMMETRY.
-.0214531 -.0214531
-.0743237 -.0216509 -.0247995 -.0278733
2.2046093 .4868415 .3147693 .6365220 .3029897 .4634868
TOT.MAG.MOM.
2.1088325 (spin moment for atom type = 1)
-.272125E-02 -.226080E-01
.350123E-02 .358810E-01
TOT.ORB.MOM.
.140529E-01 (orbital moment for atom type = 1)
-.253293E-01 .393822E-01

RSLMTOASA

60

RSLMTOASA

61

4.20 eximag: gives main results after each iteration

:::::::::::::: ::::::::::::: ::::::::::::: :::::::::::::
eximag (example for Fe-bulk)
:::::::::::::: ::::::::::::: ::::::::::::: :::::::::::::
1 1 -0.8000 0.5000 1.00 0.50E-06 F (! rewrite the first line of direct)
1 ATOM TAKEN AS STARTING POINT
Occupationsaftermixforatom1
Occupationsbeforemixforatom1
NLOOP = 1, LOOP = 1, NITER = 1, LM = F
ITER= 1 STAGE= 1 NITER= 1 PRECISION=0.5E-06
FERMI LEVEL AT =
-0.0696422 11.5147212 < DOS <
11.4501257
sup 0.2856153
0.3343011
0.0071610
0.3343051
0.0071605
pup 0.5218264
0.3682002
0.0055405
0.3681950
0.0055401
dup 7.5269582
4.3519114
0.0450399
4.3513894
0.0450336
sdw 0.0579182
0.3557551
0.0061485
0.3557469
0.0061491
pdw 0.4101050
0.4425242
0.0065800
0.4424892
0.0065795
ddw 2.6477026
2.1473080
0.0119122
2.1478745
0.0119204
CHARGE TRANSFER AT 1 ATOM
-0.355271E-14 0.891000E-07 -0.891000E-07
Difference
After mix
! Charge transfer Before mix
Tobeusedinbulcriinthe
CLASS CHG.TRANSFER
VMAD
VES(RMAX)
caseofsurfacecalculations
1
0.000000
0.00000
0.00000
Q0
Q2
EB
PL BF MIX
0.33430508 0.00716050 -0.46014142 4.66669868
0.36819499 0.00554006 -0.30626878 4.41052877
4.35138935 0.04503357 -0.23324271 3.87401489
0.35574694 0.00614914 -0.43710048 4.66611816
0.44248924 0.00657946 -0.24732254 4.43119486
2.14787448 0.01192036 -0.21006647 3.68306103
0 0.00000
PARAMETROS DE POTENCIAL:
ENU
C
DEL
Q
PL
-0.46014842 -0.29301525 0.43123046 0.42930178 4.66669431
-0.30625522 0.72509497 0.41466393 0.11492183 4.41053531
-0.23324969 -0.21473566 0.11560266 -0.00195211 3.87400575
-0.43710693 -0.26598184 0.43517468 0.43007806 4.66611397
-0.24733608 0.75381187 0.41687304 0.11498591 4.43118667
-0.21004679 -0.06585122 0.12984793 0.00430985 3.68309943
PARAMETROS DE POT. BARRA
CBAR
DBAR
SHIFT C
SHIFT DELTA
-0.30515500 0.39990808 0.00000000 1.00000000
0.34222336 0.26072686 -0.00000064 1.00000000
-0.21441084 0.11763117 0.00000016 1.00000000
-0.27859881 0.40308959 0.00000019 1.00000000
0.39648004 0.26808186 0.00000004 1.00000000
-0.05795367 0.13695971 0.00000033 1.00000000
PARAMETROS CE and OB BARRA
CEBAR
OBAR
0.15499347 -0.46863199

RSLMTOASA

62

0.64847863 -0.57246810
0.01883890 0.93143601
0.15850817 -0.46514464
0.64381617 -0.55438504
0.15209317 0.36010872
SHIFT MIN = -0.642803876405029229E-06 SHIFT MAX = 0.332489066057206628E-06
sup 0.334305
0.334305
0.000004
pup 0.368195
0.368195
0.000005
Difference between occupations before
dup 4.351389
4.351384
0.000527
andafterthemix.
sdw 0.355747
0.355747
0.000008
pdw 0.442489
0.442489
0.000035
The system will be converged if these
ddw 2.147874
2.147880
0.000572
differencesareless0.001foreachtypeof
atom.

RSLMTOASA

63

:::::::::::::: ::::::::::::: ::::::::::::: :::::::::::::

eximag (example for Cu - surface) converged with 2 layers of empty spheres and 3 layers of
Cu (S, (S-1) and (S-2))
:::::::::::::: ::::::::::::: ::::::::::::: :::::::::::::
5 500 -0.9000 0.0000 1.00 0.50E-06 F
1 ATOM TAKEN AS STARTING POINT
333 ATOM TAKEN AS STARTING POINT
659 ATOM TAKEN AS STARTING POINT
991 ATOM TAKEN AS STARTING POINT
1317 ATOM TAKEN AS STARTING POINT

Occupationsaftermixforatom1
Occupationsbeforemixforatom1

NLOOP = 500, LOOP = 500, NITER = 1, LM = F

ITER= 1 STAGE= 1 NITER= 1 PRECISION=0.5E-06
sup 0.0033818
0.0003783
0.0000028
0.0003835
pup 0.0036981
0.0003800
0.0000025
0.0003853
dup 0.0041997
0.0000770
0.0000002
0.0003139
sdw 0.0033813
0.0003783
0.0000028
0.0003835
pdw 0.0036973
0.0003800
0.0000025
0.0003852
ddw 0.0041975
0.0000770
0.0000002
0.0003139
CHARGE TRANSFER AT 1 ATOM
0.167068E-02 0.216538E-02 -0.494697E-03
0.0454067
0.0006619
0.0452321
sup 0.1922493
0.0401491
0.0005066
0.0400267
pup 0.1549230
0.0172951
0.0001205
0.0173610
dup 0.0706464
sdw 0.1922351
0.0454074
0.0006619
0.0452326
pdw 0.1549237
0.0401490
0.0005066
0.0400269
ddw 0.0706499
0.0172952
0.0001205
0.0173611
CHARGE TRANSFER AT 2 ATOM
0.205703E+00 0.205240E+00 0.462349E-03
0.3466888
0.0108040
0.3464283
sup 0.5971963
pup 0.8957977
0.2392701
0.0055713
0.2392917
dup 0.6707380
4.7801777
0.0193157
4.7801943
sdw 0.5972080
0.3466887
0.0108040
0.3464294
pdw 0.8957984
0.2392696
0.0055713
0.2392916
ddw 0.6707338
4.7801780
0.0193157
4.7801938
CHARGE TRANSFER AT 3 ATOM
-0.267727E+00 -0.268171E+00 0.443879E-03

0.0000096
0.0000081
0.0000024
0.0000096
0.0000081
0.0000024
Occupationsaftermixforatom2
0.0006530
0.0005106
0.0001303 Occupationsbeforemixforatom2
0.0006530
0.0005105
0.0001303
Occupationsaftermixforatom3
0.0107331
0.0055693
0.0193126 Occupationsbeforemixforatom3
0.0107332
0.0055693
0.0193125

RSLMTOASA

64

Occupationsaftermixforatom4
0.3719793
0.3771705
0.0120236
0.3768353
0.0118899
0.7685609
0.3835191
0.0076775
0.3841225
0.0076552
Occupationsbeforemixforatom4
0.8686431
4.7707975
0.0304858
4.7713877
0.0304869
0.3719753
0.3771708
0.0120236
0.3768355
0.0118899
0.7685666
0.3835189
0.0076775
0.3841226
0.0076552
0.8686286
4.7707978
0.0304858
4.7713877
0.0304869
CHARGE TRANSFER AT 4 ATOM
0.629745E-01 0.646914E-01 -0.171690E-02
Occupationsaftermixforatom5
0.3650637
0.0118429
0.3649398
0.0115743
sup 0.3098641
0.3777715
0.0086610
0.3763642
0.0084554
pup 0.8323142
4.7589376
0.0307814
4.7594237
0.0305189 Occupationsbeforemixforatom5
dup 1.0451966
sdw 0.3098630
0.3650636
0.0118428
0.3649398
0.0115743
pdw 0.8323136
0.3777744
0.0086618
0.3763643
0.0084554
ddw 1.0451956
4.7589377
0.0307814
4.7594237
0.0305189
CHARGE TRANSFER AT 5 ATOM
0.354854E-02 0.145548E-02 0.209306E-02
NBAS= 17 NCLAS= 5 INIT= 6
TDQ . LAYER EXTERNA= -0.538156756906338352E-02
17
2.66900
1.00000
-0.334612469471853243E-14 -1.55295491700400357 2.66900000000000004
VM1= -0.125369977321788401E-14 VMN= -0.581848976022481645
Chargetransfer
sup
pup
dup
sdw
pdw
ddw

CLASS CHG.TRANSFER
VES
VMAD
1
0.002165
-0.00548
0.57637
2
0.205240
-0.18108
0.40077
3
-0.268171
-0.54365
0.03819
4
0.064691
-0.59897
-0.01712
5
0.001455
-0.56439
0.01746
Q0
Q2
EB
PL BF MIX
0.00038348 0.00000959 -0.75057147 1.22083814
0.00038531 0.00000814 -0.74866152 2.16063108
0.00031393 0.00000237 -0.68881933 3.11892047
0.00038352 0.00000959 -0.75057370 1.22083757
0.00038520 0.00000814 -0.74866376 2.16063083
0.00031394 0.00000237 -0.68882583 3.11892018
Q0
Q2
EB
PL BF MIX
0.04523205 0.00065296 -0.62861659 1.33206888
0.04002669 0.00051057 -0.63176177 2.20271406
0.01736097 0.00013033 -0.61371111 3.13428903
0.04523258 0.00065299 -0.62861516 1.33206970
0.04002685 0.00051055 -0.63176157 2.20271416
0.01736113 0.00013033 -0.61371084 3.13428908
Q0
Q2
EB
PL BF MIX
0.34642831 0.01073307 -0.43426088 4.74044738
0.23929174 0.00556929 -0.33758231 4.43210063
4.78019426 0.01931255 -0.28715824 3.89552376
0.34642935 0.01073321 -0.43426063 4.74044754
0.23929156 0.00556927 -0.33758250 4.43210058
4.78019377 0.01931252 -0.28715823 3.89552375
Q0
Q2
EB
PL BF MIX
0.37683534 0.01188987 -0.49863793 4.70933545

VMAD
Tobeusedinbulcri

RSLMTOASA

65

0.38412254 0.00765518 -0.33234888 4.44280012

4.77138773 0.03048686 -0.28253793 3.89198535
0.37683551 0.01188995 -0.49863763 4.70933563
0.38412265 0.00765518 -0.33234896 4.44280009
4.77138768 0.03048686 -0.28253792 3.89198539
Q0
Q2
EB
PL BF MIX
0.36493978 0.01157430 -0.53059123 4.69548689
0.37636424 0.00845540 -0.36378887 4.42847573
4.75942366 0.03051889 -0.30603732 3.89086472
0.36493977 0.01157430 -0.53059127 4.69548686
0.37636432 0.00845541 -0.36379263 4.42847368
4.75942369 0.03051888 -0.30603732 3.89086474
0 0.00000
PARAMETROS DE POTENCIAL:
ENU
C
DEL
Q
PL
-0.74238811 0.31385717 0.41810942 0.43720229 1.22245033
-0.73985329 1.49129970 0.44334249 0.12319791 2.16138879
-0.68340911 3.20620829 0.47120715 0.06693045 3.11913934
-0.74235480 0.31385281 0.41810746 0.43720152 1.22245679
-0.73981580 1.49129230 0.44334087 0.12319759 2.16139193
-0.68340512 3.20620807 0.47120702 0.06693044 3.11913946
PARAMETROS DE POT. BARRA
CBAR
DBAR
SHIFT C
SHIFT DELTA
0.32404309 0.19398814 -0.00000091 1.00000000
0.29054278 0.09021743 -0.00000222 1.00000000
-0.04790350 0.00716393 -0.00000050 1.00000000
0.32407872 0.19399507 -0.00000128 1.00000000
0.29060201 0.09022324 -0.00000199 1.00000000
-0.04789686 0.00716426 -0.00000086 1.00000000
PARAMETROS CE and OB BARRA
CEBAR
OBAR
0.49006085 -1.09381314
0.45402572 -1.75431962
0.05913526 -16.65329103
0.49006317 -1.09376972
0.45404746 -1.75420516
0.05913791 -16.65253305
SHIFT MIN = -0.221679580436617840E-05 SHIFT MAX = -0.503348223129806982E-06
0.000383
0.000383
0.000000
0.000385
0.000385
0.000000
Difference between occupations before
0.000314
0.000314
0.000250
andafterthemixforatom1
0.000384
0.000384
0.000000
0.000385
0.000385
0.000000
The system will be converged if these
0.000314
0.000314
0.000250
differencesareless0.001foreachtypeof
0 0.00000
PARAMETROS DE POTENCIAL:
atom (in this example the 1st is
ENU
C
DEL
Q
PL
converged)
-0.63009049 0.03803131 0.40372547 0.42857423 1.33143005
-0.63375045 1.17710481 0.43079818 0.12010000 2.20243583
-0.61612805 2.86853858 0.46185652 0.06561810 3.13417552
-0.63008648 0.03803051 0.40372524 0.42857409 1.33143198

RSLMTOASA

66

-0.63374947 1.17710413 0.43079812 0.12009999 2.20243603

-0.61612905 2.86853831 0.46185654 0.06561810 3.13417549
PARAMETROS DE POT. BARRA
CBAR
DBAR
SHIFT C
SHIFT DELTA
0.21945881 0.27118649 -0.00000019 1.00000000
0.39278884 0.14887020 0.00000084 1.00000000
0.14384983 0.04760994 0.00000083 1.00000000
0.21946130 0.27118737 0.00000030 1.00000000
0.39279018 0.14887040 0.00000018 1.00000000
0.14384852 0.04760989 0.00000052 1.00000000
PARAMETROS CE and OB BARRA
CEBAR
OBAR
0.44878419 -0.73150940
0.62577418 -1.04579530
0.35921277 -2.49689390
0.44878267 -0.73150617
0.62577454 -1.04579388
0.35921246 -2.49689636
SHIFT MIN = -0.189364220859467025E-06 SHIFT MAX = 0.840258851775299576E-06
0.045232
0.045232
0.000150
0.040027
0.040027
0.000100
Difference between occupations before
0.017361
0.017361
0.000050
andafterthemixforatom2
0.045233
0.045233
0.000150
0.040027
0.040027
0.000100
The system will be converged if these
0.017361
0.017361
0.000050
differencesareless0.001foreachtypeof
0 0.00000
PARAMETROS DE POTENCIAL:
atom (in this example the 2nd is
ENU
C
DEL
Q
PL
converged)
-0.43456888 -0.41485895 0.40604574 0.41985561 4.74029261
-0.33849997 0.57999118 0.39525007 0.11135299 4.43159184
-0.28725643 -0.28598219 0.09560559 -0.00361587 3.89535050
-0.43456773 -0.41485903 0.40604574 0.41985558 4.74029323
-0.33850031 0.57999112 0.39525008 0.11135299 4.43159170
-0.28725645 -0.28598217 0.09560560 -0.00361587 3.89535043
PARAMETROS DE POT. BARRA
CBAR
DBAR
SHIFT C
SHIFT DELTA
-0.37683285 0.40258133 0.00000015 1.00000000
0.30323240 0.25971777 0.00000040 1.00000000
-0.24778537 0.09579658 -0.00000037 1.00000000
-0.37683291 0.40258155 0.00000009 1.00000000
0.30323216 0.25971774 0.00000016 1.00000000
-0.24778535 0.09579660 -0.00000035 1.00000000
PARAMETROS CE and OB BARRA
CEBAR
OBAR
0.01954176 -0.43660713
0.60353810 -0.56815411
0.00127679 1.56462030
0.01954055 -0.43660671
0.60353820 -0.56815416
0.00127683 1.56461988

RSLMTOASA

67

SHIFT MIN = -0.374470428388118393E-06 SHIFT MAX = 0.397659221607060687E-06

0.346428
0.346428
0.000250
0.239292
0.239292
0.000000
Difference between occupations before
4.780194
4.780194
0.000000
andafterthemixforatom3
0.346429
0.346429
0.000250
0.239292
0.239292
0.000000
The system will be converged if these
4.780194
4.780194
0.000000
differencesareless0.001foreachtypeof
0 0.00000
atom (in this example the 3rd is
PARAMETROS DE POTENCIAL:
ENU
C
DEL
Q
PL
converged)
-0.49910330 -0.41972443 0.40884038 0.42188045 4.70907699
-0.33324760 0.57404536 0.39695014 0.11132523 4.44229424
-0.28268321 -0.27933445 0.09619289 -0.00420326 3.89172730
-0.49910292 -0.41972445 0.40884038 0.42188043 4.70907721
-0.33324767 0.57404534 0.39695015 0.11132523 4.44229421
-0.28268321 -0.27933445 0.09619289 -0.00420326 3.89172731
PARAMETROS DE POT. BARRA
CBAR
DBAR
SHIFT C
SHIFT DELTA
-0.43960841 0.39459020 -0.00000041 1.00000000
0.25237984 0.26370708 -0.00000016 1.00000000
-0.29643359 0.09671220 -0.00000059 1.00000000
-0.43960840 0.39459028 -0.00000040 1.00000000
0.25237980 0.26370708 -0.00000020 1.00000000
-0.29643359 0.09671220 -0.00000059 1.00000000
PARAMETROS CE and OB BARRA
CEBAR
OBAR
0.07661211 -0.45495564
0.60274466 -0.55689751
0.00336684 1.60348464
0.07661174 -0.45495543
0.60274469 -0.55689748
0.00336684 1.60348464
SHIFT MIN = -0.591135042915524878E-06 SHIFT MAX = -0.162608579545864274E-06
0.376835
0.376835
0.000350
0.384123
0.384123
0.000600
Difference between occupations before
4.771388
4.771388
0.000600
andafterthemixforatom4
0.376836
0.376835
0.000350
0.384123
0.384123
0.000600
The system will be converged if these
4.771388
4.771388
0.000600
differencesareless0.001foreachtypeof
0 0.00000
atom (in this example the 4th is
PARAMETROS DE POTENCIAL:
ENU
C
DEL
Q
PL
converged)
-0.52814605 -0.42757223 0.40825180 0.42236522 4.69690378
-0.36298470 0.56781204 0.39710475 0.11157662 4.42891485
-0.30611483 -0.30227922 0.09526042 -0.00380399 3.89072362
-0.52814623 -0.42757223 0.40825180 0.42236522 4.69690368
-0.36298471 0.56781203 0.39710475 0.11157662 4.42891485

RSLMTOASA

68

-0.30611484 -0.30227922 0.09526042 -0.00380399 3.89072362

PARAMETROS DE POT. BARRA
CBAR
DBAR
SHIFT C
SHIFT DELTA
-0.41459874 0.39005123 0.00000026 1.00000000
0.26360609 0.25987395 0.00000009 1.00000000
-0.28479844 0.09584498 0.00000056 1.00000000
-0.41459876 0.39005120 0.00000024 1.00000000
0.26360608 0.25987395 0.00000008 1.00000000
-0.28479844 0.09584498 0.00000056 1.00000000
PARAMETROS CE and OB BARRA
CEBAR
OBAR
0.09609007 -0.46395774
0.60913355 -0.56732771
0.00385915 1.59010072
0.09609023 -0.46395778
0.60913355 -0.56732771
0.00385916 1.59010069
SHIFT MIN = 0.754457586404910785E-07 SHIFT MAX = 0.557084038288468975E-06
0.364940
0.364940
0.000100
0.376364
0.376364
0.001400
Difference between occupations before
4.759424
4.759424
0.000500
andafterthemixforatom5
0.364940
0.364940
0.000100
0.376364
0.376364
0.001400
The system will be converged if these
4.759424
4.759424
0.000500
differencesareless0.001foreachtypeof
atom (in this example the 5th is not
converged)