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Sample Output from LMTO

NPOINT 1000 IPRNT 1 IPNCH 0 NOWRT 0 NOC 1 NOEVC 1 NSTART [Pg.192]

The file BND/YY/B, which after execution of LMTO (if NOEVC = 1) contains the eigenvalues and ti characters, is a random (direct) access file. This file organisation very often causes problems when LMTOPACK is implemented on machines other than Burroughs B7800. The problem is that the Burroughs, for which the programmes were written, allows sequential write and subsequent random read in a file with fixed record length, while most other machines do not. [Pg.193]

The reason for the special file organisation is that LMTO generates the eigenvalues k point by k point while the state density programme needs the data band by band. Let me illustrate this with the example of one atom per cell and s, p, and d partial waves. The record length is then 4, enough to [Pg.193]

23 records of text and potential paramters plus 10 records per k point of the form [Pg.194]


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