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      PROGRAM FOR SELFCONSISTENT CALCULATION OF                       

        INTERFACE ELECTRONIC STRUCTURE                                

     BY MEANS OF THE TB-LMTO-SGF-CPA METHOD                           

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      VERSION  1.0

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   BASIC FEATURES OF THE PROGRAM ARE:                                  

     - 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):

 

Design improvements:

-    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.

                

Usage notes:

-    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