6.4.4. SARCH ASCII FORMAT (OUTPUT FILES FROM LATTICE SESSION)

next, previous Section / Table of Contents / Index This format is available only for output from a LATTICE session and can serve as structure input to SARCH ((C) Copyright 1992 M. A. Van Hove), an analysis and visualization program including LEED and STM simulation. BALSAC uses only a restricted set of the full SARCH ASCII format described in the following. This format cannot account for all structural features available with SARCH. For further details consult the SARCH manuals ((C) Copyright 1992 M. A. Van Hove). The SARCH type structure file format is defined by 4 Cards given as follows: Card 1. (2I5,A60) NKTOT,NOFFST,TITLE NKTOT := Number of atoms listed by coordinates below. NOFFST := Offset used to discriminate between different lattice sections (not used in BALSAC and set by default to NOFFST = 600). TITLE := Title of the lattice section. Card 2. (3F10.4) GV1,GV2,ANG12 GV1,GV2 := Lengths of two planar vectors v1, v2 describing the layer periodicity. ANG12 := Angle between v1, v2. Card 3. (4F10.4,4I5) M11,M12,M21,M22, I1,I2,I3,I4 Mij := 2x2 transformation matrix (i,j=1,2) describing the layer periodicity (BALSAC uses a unit matrix by default). I1,I2,I3 := Miller indices in simple cubic notation for sc-, fcc-, bcc-derived lattices (options = 2,3,5,6,8). I4 := 4th component of Miller indices in 4-index notation for hexagonal lattices (options =-4,-9,-10). For other lattices I4=0. Card(s) 4. (3F10.4,2I5,F10.4) (X(I),Y(I),Z(I),NUC(I),NEQV(I),RAD(I), I=1,NKTOT) X(I),Y(I),Z(I) := Cartesian coordinates of the Ith atom in the lattice section. NUC(I) := Nuclear (element) charge assigned to the Ith atom. NEQV(I) := Label characterizing the (layer) periodic equivalence of the Ith atom. RAD(I) := Sphere radius assigned to the Ith atom. The following listing shows as an example the output file of an interactive BALSAC/CLUSTER session with input from the LATUSE format example file given in Sec. 6.4.2. The sequence of lines refers to Cards no. 1, 2, 3, 4, ..., 4, ..., 4. ----------------------------------------------------------------------------- 59 600( 0 0 1 )c Znblnde(fcc+2) lattice .7071 .7071 90.0000 1.0000 0.0000 0.0000 1.0000 0 0 1 0 -.7071 -1.0607 1.5000 30 607 .1396 ... -.3536 -1.0607 1.2500 16 606 .2934 ... .3536 .7071 .0000 30 607 .1396 ----------------------------------------------------------------------------- next, previous Section / Table of Contents / Index