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- ELECTRONIC STRUCTURE OF ORDERED AND DISORDERED
SURFACES AND INTERFACES OF PURE METALS AND
DISORDERED ALLOYS
- CASES: FCC(001), FCC(111), FCC(110), HCP(0001),
BCC(110), BCC(001) AND SIMILAR
- GEOMETRY: INTERFACE NORMAL LIES IN Z AXIS,
FROZEN RELAXATIONS ARE ALLOWED
- NON-MAGNETIC AND SPIN-POLARIZED
(INCL. NON-COLLINEAR SPIN STRUCTURES)
- SUBSTITUTIONAL CHEMICAL DISORDER
- ATOMIC SPHERE APPROXIMATION BUT WITH DIPOLE
MOMENTS PERPENDICULAR TO THE INTERFACE INCLUDED
INTO INTERATOMIC MADELUNG TERMS
- SPD AND SPDF CASES
- EVALUATION OF TOTAL ENERGY
- FULLY RELATIVISTIC CORES
- PERTURBATIVE INCLUSION OF SPIN-ORBIT COUPLING
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INPUT: IR1 (= 1) - GEOMETRY OF THE INTERFACE
IR2 (= 2) - CHEMICAL OCCUPATIONS
OF THE SITES
IR3 (= 3) - LSDA FILE (POT. PARAMETERS
AND 1-EL. POTENTIALS)
IR4 (= 4) - COHERENT POTENTIAL FUNCTIONS
IR5 (= 5) - CONTROL PARAMETERS
IR11 (=11) - 1ST SUBSTRATE POT. PARAMETERS,
COMPOSITION, AND FERMI ENERGY
IR12 (=12) - 2ND SUBSTRATE POT. PARAMETERS,
COMPOSITION, AND FERMI ENERGY
IR13 (=13) - NORMALIZED COMPLEX NODES AND
WEIGHTS FOR CONTOUR INTEGRATION
IO_INPSOBU (=24) - SPIN-ORBIT PARAMETERS OF BULK SUBSTR.
IO_INPSOVA (=25) - SPIN-ORBIT PARAMETERS OF VAC. SUBSTR.
OUTPUT: IW6 (= 6) - CURRENT OUTPUT
IW7 (= 7) - LSDA FILE - SELFCONSISTENT
POT. PARAMETERS AND POTENTIALS
IW8 (= 8) - COHERENT POTENTIAL FUNCTIONS
(SELFCONSISTENT)
IO_OUTSO (=23) - SPIN-ORBIT PARAMETERS
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Version notes - 1.0 (Sep 9 2009):
- replacement of F77 code by F95 code in affected subroutines
- segregation of general subroutines into a specialized file gensubs.f90
- En. moments and SO: Original IES utilizes a number of identities valid for Gaunt coefficients, which allows it to reduce number of calculated elements of moments. Now the implementation in IESR is general and follows strictly formulas in the corresponding text ncmg_080803.ps. Note that expansion is only up to first energy derivative of phi - less terms needed. However this brings some inaccuracy ... more details available on request
- Calculation of SO parameters: LINSE replaces RSEL, incl. few lines from NEPO.
- Core electrons now calculated strictly by solving the Dirac eq., the original implementation of this (IREL=2) generalized also to magnetic case. See Sec. 3.1.2 of rlmto_071011,
- Calculation and printing of orbital and core spin moments.
- new input files inpso, inpsobu, inpsova
- SO intensity on input: new parameter SOPREF in inpds, acts as a prefactor for all xsiso. If SOPREF<=0, program doesnot even look for *so input files. Defined as an optional parameter in namelist at the end of current inpds (see example). If omitted, SOPREF is assumed 1.
- inpch: new parameters describing angles theta and phi in spin space - specify in rad / pi. Record structure: CON(IA),VALZ(IA),THETA(IA),PHI(IA). One or two last parameters can be omitted (default is 0).
- Symmetry should be disabled (SYM=0, INVE=0 disables also time-inversion)
- Outputs now only in local spin system (transformation back at the end of CPAIT) - decide where to put its global version
- Spin-splitting of the input/output in the intermediate area now denoted NSI (= 1 or 2)
To get a support or to obtain the latest version source code (for free) please contact Karel Carva