RS-manual-2008 (1)

User's Manual of

RS-LMTO-ASA program

February 2008

iRS‐LMTO‐ASA

User's Manual of

RS-LMTO-ASA program

Contents 1. Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 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 . . .

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 . . . . . . . . . . . . . . . . . . . . . . . . . . .

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 . . . . . . . . . . . . . . . . . . . . . . . . . . .

* 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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

• Some practical advice . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . • INFORMATION ON DIMENSION LIMITATIONS, MPI, hoh . . . . . . . . . . . . . . . . . . . . . . . . . . . .

2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 11 11 11 11 11 11 12

iiRS‐LMTO‐ASA

• 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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

4.1 data. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

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

4.2 clusup.ctr. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . .

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

4.3 size . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

size.cu_bulk . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4.4 sizelay. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

sizelay-pd001 . . . . ... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4.5 control. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

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

4.6 inclu . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . 4.7 “on screen” output from newclu.x. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4.8 clust. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . 4.9 self . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

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

4.10 direct . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . 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) . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

20 20 20 20 21 22 22 23 24 25 26 26 27 27 28 28 31 32 33 34 35 36 37 37 39 41 43 43 45 45 46

iiiRS‐LMTO‐ASA

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 ) . . . . . . . . . . . . . . . . . . . . . .

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

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

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

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

47 47 48 49 50 51 51 52 53 54 55 57 58 59 60 61 63

1RS‐LMTO‐ASA

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-Pessôa 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. Eriksson´s 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-LMTO-

ASA CODES

The codes, as well as input and output files for each step are described below.

2RS‐LMTO‐ASA

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

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) I.3) Build the structure constant matrix Sbar ( using direct inversion (step 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.

3RS‐LMTO‐ASA

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

4RS‐LMTO‐ASA

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

5RS‐LMTO‐ASA

• 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.

6RS‐LMTO‐ASA

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

7RS‐LMTO‐ASA

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.

8RS‐LMTO‐ASA

* 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))

9RS‐LMTO‐ASA

.............. 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

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..............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.

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• 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.

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• INFORMATION ON DIMENSION LIMITATIONS, MPI, hoh: Changes by Anders Bergman ([email protected]) * 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.

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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'.

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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)

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3. Structures *Some useful structure definitions

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.

Plano [111]Plano [001] Plano [110]

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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) 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 bcc bulk system.

[001] [110] [111] bulk

1st neighs. 4 (S-1) 4 (S)

2 (S-1)

3 (S-1)

1 (S-3)

8

2nd neighs. 4 (S)

1 (S-2)

2 (S)

2 (S-1)

3 (S-2) 6

D 0.5 a 2 2/ a ≅ 0.707 a 3 6/ a ≅ 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 =

Fe(S-2) z = +1.0 type_IZP_clust = 5

Fe bulk type_IZP_clust = 1

Eixo z ↓

Fig. : Schematically representation of bcc (001) surface

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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)

4 (S‐1)

2 (S)

4 (S‐1)

1 (S‐2)

6 (S)

3 (S‐1)

12

D 0.5 a 2 4/ a ≅ 0.354 a 3 3/ a ≅ 0.577 a ‐

Plano [111]Plano [001] Plano [110]

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Fig.: Schematically representation of a generic (001) fcc surface without defects.

Fig.: Schematically representation of a generic fcc (001) surface with a substitutional impurity at surface layer. Single site calculation.

First neighbors shell.

Second neighbors shell.

Third neighbors shell.

Impurity

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First neighbors shell.

Second neighbors shell.

Third neighbors shell.

Impurity

Fig.: Schematically representation of a generic fcc (001) surface with a substitutional impurity at surface layer.

Empty Spheres in the first neigh. shell

First neigh. at the surface layer (MET(S))

First neigh. at the sub‐surface layer (MET(S‐1))

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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 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



• 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)

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:::::::::::::: data-zrfe2 (DATA FOR LAVES PHASE C15 - ZrFe2) :::::::::::::: 0.50000000 0.50000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.00000000 0.50000000 6 9.000000 0.00000000 0.00000000 0.00000000 1 1 0.25000000 0.25000000 0.25000000 1 2 0.62500000 0.62500000 0.62500000 2 3 0.62500000 0.37500000 0.37500000 2 4 0.37500000 0.62500000 0.37500000 2 5 0.37500000 0.37500000 0.62500000 2 6



- 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

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4.2 clusup.ctr :::::::::::::: clusup.ctr_fcc001 (example for a fcc(001) surface with 4 layers to be calculated self-

consistently: 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 0 0 1 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

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:::::::::::::: clusup.ctr_fcc110 (example for a fcc(110) surface with 5 layers to be calculated self-

consistently: 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 1 1 0 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

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consistently: 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 1 1 1 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

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consistently: 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 0 0 1 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

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4.3 size ::::::::::::::

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

oA =

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 π (Rfcc)3 = a3/4 ∴ Rfcc = 0.39079632 a bcc, 4/3 π (Rbcc)3 = a3/2 ∴ Rbcc = 0.49237251 a

Note2: Bohr radius – 1 a.u.= 0.529177 oA

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4.4 sizelay ::::::::::::::

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

oA =

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.

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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 F F 0 F F B ******************* 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

ALAT(ang) = lattice parameter in oA

R2 = CT2 radius (in oA 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

R1 = a √2 / 2 = 2.7506oA e (R1)2 = 7.566

oA 2

(R2)= distance to second nearest neighbors

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

oA 2

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

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WAV(ang) = Wigner Seitz radius inoA (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

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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 (for bulk NREC=1, for surface with 5 layers being calculated self-cons. NREC=5, etc.) 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

31RS‐LMTO‐ASA

:::::::::::::: 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 F F 0 F F I 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

32RS‐LMTO‐ASA

:::::::::::::: 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 0 0 0 0 177 377 926 1312 (from buildsurf.x given in atomch.d) F F 0 T F S 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

33RS‐LMTO‐ASA

:::::::::::::: 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 0 0 0 1 2 3 (indicates that the atoms in position 1, 2 3, in the file clust, will be calculated self-consistently) F F 0 F F I 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

34RS‐LMTO‐ASA

4.6 inclu 3 0 0 0 -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)

35RS‐LMTO‐ASA

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)

36RS‐LMTO‐ASA

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 …

37RS‐LMTO‐ASA

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 1 1 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)

38RS‐LMTO‐ASA

# 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 atoms- ANY 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

39RS‐LMTO‐ASA

:::::::::::::::::::::::::::::::::::::::::: 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 6 1 1 1 1 1 1 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

40RS‐LMTO‐ASA

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

41RS‐LMTO‐ASA

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 = precisão na convergência - 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.

42RS‐LMTO‐ASA

- 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.

43RS‐LMTO‐ASA

4.11 at1, at2, at3 …(atomic files) :::::::::::::: at1 (example for Zr) :::::::::::::: < Zr > 40.0 3.278958 2 2 0 T F 279 .020 36.0 4.0 .114638 -.693962 .030811 -4197.357015 -.852267 .000000 3.270000 7068.935745 -13926.011937 -216.903617 -7073.979810 --------- END OF GENERAL DATA ---------- 5.61655522 .31582319 .00000000 .00681652 0 5.31316466 .35266858 .00000000 .00420036 0 4.56528123 1.10036386 .00000000 .01210045 0 5.62335555 .34697181 .00000000 .00423076 0 5.35146426 .48242509 .00000000 .00468194 0 4.62711984 1.51638536 .00000000 .01083213 0 --------- END OF START DATA ------------ -.29402000 -.10327748 .37832465 .43940060 4.25616662 -.20802082 .73347833 .37483131 .12828941 4.12158458 -.19681747 .11797792 .18261940 .02685753 1.43319884 -.31579493 -.13309907 .37849643 .43929978 4.25071730 -.16616606 .69517487 .37104812 .12680581 4.17772574 -.18447860 .08958087 .18064835 .02512412 1.38807377 --------- END OF POT PARAMETERS -------- 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)

44RS‐LMTO‐ASA

- 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 --------

45RS‐LMTO‐ASA

:::::::::::::: 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 --------

46RS‐LMTO‐ASA

:::::::::::::: 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 --------

47RS‐LMTO‐ASA

4.12 uppar :::::::::::::: uppar (example for Fe-bulk) :::::::::::::: -0.305155 0.399908 0.154994 -0.468632 0.342224 0.260727 0.648479 -0.572468 -0.214410 0.117631 0.018839 0.931435 0.012382 0.004454 0.009983 -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 ( 2nd column: gives the square root of Deltabar (∆), where (∆) are potential

parameters of the Hamiltonian H= ∆ / ∆ / 3rd column: “o” values, used when the hoh term is included in the Hamiltonian. 4th column: gives Eν (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) ∆ / o Eν

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'.

48RS‐LMTO‐ASA

:::::::::::::: 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)

49RS‐LMTO‐ASA

:::::::::::::: 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)

50RS‐LMTO‐ASA

4.13 dwpar: the same as uppar for down electrons :::::::::::::: dwpar (example for Fe-bulk) :::::::::::::: -0.278599 0.403090 0.158508 -0.465145 0.396480 0.268082 0.643816 -0.554385 -0.057955 0.136960 0.152093 0.360111 0.012721 0.003488 0.008194 0.039383

51RS‐LMTO‐ASA

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 0.0 Q(xx-yy) 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 0.0 0.0 Q(xy) 0.000000 0.000000 0.000000 0.000000 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.

52RS‐LMTO‐ASA

:::::::::::::: 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 0.0 Q(xx-yy) 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 0.0 0.0 Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0 0.0

53RS‐LMTO‐ASA

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

54RS‐LMTO‐ASA

:::::::::::::: 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 0.0 Q(xx-yy) 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 0.0 0.0 Q(xy) 0.000000 0.000000 0.000000 0.000000 0.0 0.0

55RS‐LMTO‐ASA

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:

56RS‐LMTO‐ASA

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)

57RS‐LMTO‐ASA

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 1.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1.000000 -0.581828 -0.568087 -0.582025 0.015536 0.997284 -0.072001 0.606003 -0.386428 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 1.000000 type bulk = 1 (Pt bulk) 0.000000 0.000000 1.000000 type bulk = 2 (Empty Sphere 2) 0.000000 0.000000 1.000000 type bulk = 3 (Empty Sphere 1) 0.000000 0.000000 1.000000 type bulk = 4 (Pt (S)) 0.000000 0.000000 1.000000 type bulk = 5 (Pt (S-1)) 0.000000 0.000000 1.000000 type bulk = 6 (Pt (S-2)) 0.000000 0.000000 1.000000 type bulk = 7 (Pt (S-3)) -0.581828 -0.568087 -0.582025 type = 8 (at1 - defect) 0.015536 0.997284 -0.072001 type = 9 (at2 – defect) 0.606003 -0.386428 0.695294 type = 10 (at3 – defect)

58RS‐LMTO‐ASA

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

59RS‐LMTO‐ASA

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 1 1 1 2 1 1 1st and 2nd lines: equal to 2nd and 3rd 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

60RS‐LMTO‐ASA

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

61RS‐LMTO‐ASA

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 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 0.2856153 0.3343011 0.0071610 0.3343051 0.0071605 0.5218264 0.3682002 0.0055405 0.3681950 0.0055401 7.5269582 4.3519114 0.0450399 4.3513894 0.0450336 0.0579182 0.3557551 0.0061485 0.3557469 0.0061491 0.4101050 0.4425242 0.0065800 0.4424892 0.0065795 2.6477026 2.1473080 0.0119122 2.1478745 0.0119204 CHARGE TRANSFER AT 1 ATOM -0.355271E-14 0.891000E-07 -0.891000E-07 CLASS CHG.TRANSFER VMAD VES(RMAX) 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

Occupations after mix for atom 1

Occupations before mix for atom 1

s up → p up→ d up→ s dw→ p dw→ d dw→

! Charge transfer Before mix After mix Difference To be used in bulcri in the case of surface calculations

62RS‐LMTO‐ASA

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 0.334305 0.334305 0.000004 0.368195 0.368195 0.000005 4.351389 4.351384 0.000527 0.355747 0.355747 0.000008 0.442489 0.442489 0.000035 2.147874 2.147880 0.000572

Difference between occupations before and after the mix.

The system will be converged if these differences are less 0.001 for each type of atom.


63RS‐LMTO‐ASA

:::::::::::::: ::::::::::::: ::::::::::::: ::::::::::::: 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 NLOOP = 500, LOOP = 500, NITER = 1, LM = F ITER= 1 STAGE= 1 NITER= 1 PRECISION=0.5E-06 0.0033818 0.0003783 0.0000028 0.0003835 0.0000096 0.0036981 0.0003800 0.0000025 0.0003853 0.0000081 0.0041997 0.0000770 0.0000002 0.0003139 0.0000024 0.0033813 0.0003783 0.0000028 0.0003835 0.0000096 0.0036973 0.0003800 0.0000025 0.0003852 0.0000081 0.0041975 0.0000770 0.0000002 0.0003139 0.0000024 CHARGE TRANSFER AT 1 ATOM 0.167068E-02 0.216538E-02 -0.494697E-03 0.1922493 0.0454067 0.0006619 0.0452321 0.0006530 0.1549230 0.0401491 0.0005066 0.0400267 0.0005106 0.0706464 0.0172951 0.0001205 0.0173610 0.0001303 0.1922351 0.0454074 0.0006619 0.0452326 0.0006530 0.1549237 0.0401490 0.0005066 0.0400269 0.0005105 0.0706499 0.0172952 0.0001205 0.0173611 0.0001303 CHARGE TRANSFER AT 2 ATOM 0.205703E+00 0.205240E+00 0.462349E-03 0.5971963 0.3466888 0.0108040 0.3464283 0.0107331 0.8957977 0.2392701 0.0055713 0.2392917 0.0055693 0.6707380 4.7801777 0.0193157 4.7801943 0.0193126 0.5972080 0.3466887 0.0108040 0.3464294 0.0107332 0.8957984 0.2392696 0.0055713 0.2392916 0.0055693 0.6707338 4.7801780 0.0193157 4.7801938 0.0193125 CHARGE TRANSFER AT 3 ATOM -0.267727E+00 -0.268171E+00 0.443879E-03










64RS‐LMTO‐ASA

0.3719793 0.3771705 0.0120236 0.3768353 0.0118899 0.7685609 0.3835191 0.0076775 0.3841225 0.0076552 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 0.3098641 0.3650637 0.0118429 0.3649398 0.0115743 0.8323142 0.3777715 0.0086610 0.3763642 0.0084554 1.0451966 4.7589376 0.0307814 4.7594237 0.0305189 0.3098630 0.3650636 0.0118428 0.3649398 0.0115743 0.8323136 0.3777744 0.0086618 0.3763643 0.0084554 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 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

To be used in bulcri







Charge transfer

VMAD

65RS‐LMTO‐ASA

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 0.000314 0.000314 0.000250 0.000384 0.000384 0.000000 0.000385 0.000385 0.000000 0.000314 0.000314 0.000250 0 0.00000 PARAMETROS DE POTENCIAL: ENU C DEL Q PL -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

Difference between occupations before and after the mix for atom 1

The system will be converged if these differences are less 0.001 for each type of atom (in this example the 1st is converged)

66RS‐LMTO‐ASA

-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 0.017361 0.017361 0.000050 0.045233 0.045233 0.000150 0.040027 0.040027 0.000100 0.017361 0.017361 0.000050 0 0.00000 PARAMETROS DE POTENCIAL: ENU C DEL Q PL -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


The system will be converged if these differences are less 0.001 for each type of atom (in this example the 2nd is converged)

67RS‐LMTO‐ASA

SHIFT MIN = -0.374470428388118393E-06 SHIFT MAX = 0.397659221607060687E-06 0.346428 0.346428 0.000250 0.239292 0.239292 0.000000 4.780194 4.780194 0.000000 0.346429 0.346429 0.000250 0.239292 0.239292 0.000000 4.780194 4.780194 0.000000 0 0.00000 PARAMETROS DE POTENCIAL: ENU C DEL Q PL -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 4.771388 4.771388 0.000600 0.376836 0.376835 0.000350 0.384123 0.384123 0.000600 4.771388 4.771388 0.000600 0 0.00000 PARAMETROS DE POTENCIAL: ENU C DEL Q PL -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


The system will be converged if these differences are less 0.001 for each type of atom (in this example the 4th is converged)


The system will be converged if these differences are less 0.001 for each type of atom (in this example the 3rd is converged)

68RS‐LMTO‐ASA

-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 4.759424 4.759424 0.000500 0.364940 0.364940 0.000100 0.376364 0.376364 0.001400 4.759424 4.759424 0.000500


The system will be converged if these differences are less 0.001 for each type of atom (in this example the 5th is not converged)

RS-manual-2008 (1)

Documents

2d nlam2d 17 nprn

wigner seitz radius

inequivalent structure constants

increase sphere radius

single site calculation

primitive lattice vectors

electrostatic potential ves

structure constant type