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9/10/2018 0 Comments Stuttgart Tb-lmto-asa ProgramWe have then used the muffin-tin orbital method as implemented in the Stuttgart Tb-lmto-asa program to obtain band structures and densities of state. Execution of the TB-LMTO programs Next: Up: Previous: • The basic input data is inserted in the CTRL file. The CTRL file shown below contains the minimum amount of information to be typed, in order to run the TB-LMTO programs. The rest may be obtained from the default values in the program, which are written into the CTRL file by the program. HEADER NiSe2 Pyrit (Acta Chem. 2325 1969) VERS LMASA-47 STRUC ALAT=11.2683 PLAT=1 0 0 0 1 0 0 0 1 CLASS ATOM=NI Z=28 ATOM=Se Z=34 SITE ATOM=NI POS=.0.0.0 ATOM=NI POS=.5.0.5 ATOM=NI POS=.0.5.5 ATOM=NI POS=.5.5.0 ATOM=Se POS=.383.383.383 ATOM=Se POS=.617.617.617 ATOM=Se POS=.117.617.883 ATOM=Se POS=.883.383.117 ATOM=Se POS=.617.883.117 ATOM=Se POS=.383.117.883 ATOM=Se POS=.883.117.617 ATOM=Se POS=.117.883.383 The input consists of tokens, like ATOM= or Z=. These are grouped together in categories, like CLASS. The name of a category always starts in the first column of a line. This will be explained in detail in Section. ALAT= is a lattice constant in a.u. Bohr radii), PLAT= are the lattice translation vectors and POS= are the atomic positions. The latter two are in Cartesian coordinates and in units of ALAT. All Ni atoms and all Se atoms are equivalent i.e. There are two classes. From the information in the CTRL file, the program will find the symmetry i.e. All space group operations and the generators of the space group. If the symmetry of the bravais lattice is incompatible with the symmetry of the basis, then the symmetry of the bravais lattice is used. Alternatively to the CTRL file above, the symmetry generators and only one of each of the inequivalent atoms could have been given. The program will complete the basis: HEADER NiSe2 Pyrit (Acta Chem. 2325 1969) VERS LMASA-47 STRUC ALAT=11.2683 PLAT=1 0 0 0 1 0 0 0 1 CLASS ATOM=NI Z=28 ATOM=Se Z=34 SITE ATOM=NI POS=.0.0.0 ATOM=Se POS=.383.383.383 SYMGRP NGEN=3 GENGRP=I R3D MX:(.5.5,0) The category SYMGRP contains three tokens: NGEN= the number of generators supplied, GENGRP= the names of the generators as defined in the Subsection `Category SYMGRP'. A third possibility is to use the interactive program lminit.run in the main directory. 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[ ] The central chiasm is represented by ' yaʿlamu mā bayna ʾaydīhim wa-mā ḫalfahum meaning 'He knows what is before them and what is behind them'. This is flanked symmetrically outwards so that A corresponds to A', B corresponds to B', and so forth. For example, line 3 'he is the lord of the heavens and the earth' corresponds to line 7 'his throne extends over heavens and earth'. There is a slight difference of opinion as to whether to follow Ayat al-Kursi with verses 256 and 257 though this is not usually performed. Surat al-Baqara itself provides a broader internal concentricity which approximates Ayat al-Kursi to verses of 29-31 relating the glorification of the and God's eternal will to bestow his names upon. 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