[Wien] Wien compilation in IBM SP4

Roberto Alonso alonso at fisica.unlp.edu.ar
Mon May 24 19:10:03 CEST 2004


Dear Wien2k users

First of all, sorry if this information was communicated previously.
I want to report that the compilation of the WIEN code with the -O4
optimization in IBM SP4 gives wrong but not crazy results with the GGA
xc. For example, total energies in fcc-Li differs with the correct value
about 1 mRY. The problem is avoided compiling with the -O3 switch. LDA
total energies are OK even with the -O4.

Best regards
R.E.A.
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Dr. Roberto E. Alonso
Depto. de Física, Fac. de Cs. Exactas, UNLP
Calle 49 y 115 s/n, CC 67, CP 1900 La Plata
República Argentina

e-mails: alonso at fisica.unlp.edu.ar, r_e_alonso at hotmail.com
Voice: Job: ++54-221 424-6062/7201/423-7201
       Part.: ++54-221 424-1400/ 15-501-1645

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