[Wien] 'l2main' - QTL-B.GT.15.; Ghostbands, check scf files

the program itself (or the input), but due to some small changes in your institutes network and the software supplied by others. Best regards Ulrich Wedig -- - Dr. Ulrich Wedig Tel. 0711/6891535 Max

[Wien] tetra produces NaN

disables optimization that can change the result of floating-point calculations, the problem wasn't observed up to now. The effect of this compiler option on the performance of the program seems to be marginal. Best regards Ulrich Wedig

[Wien] x lapw2 -p -qtl fails with shared memory configuration

Dear Wien community, indeed, the problem I reported in my last mail is solved, when using the vec2old_lapw version that was distributed in the mailing list by Peter Blaha on march, 7th. Best regards, Ulrich Wedig -- - Dr. Ulrich

[Wien] Hi

I guess you are facing the problem that I noted in the mailing list on march 29th. Please look for: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-March/014424.html and http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-March/014426.html Best regards, Ulrich Wedig On 04/03/2011 10:42

[Wien] initso_lapw after SCF with -in1new

zed beyond line 4. As a workaround I truncated the Etrial values in case.in1 to get the required format. Best regards, Ulrich Wedig -- - Dr. Ulrich Wedig Tel. 0711/6891535 Max-Planck-Institut f

[Wien] [WIEN] wn-readbakgen.f for XCrySDen

(line,'(44x,i6)') nkpt ! old format  112    continue   ! /added line/ Best regards, Ulrich -- - Dr. Ulrich Wedig Tel. 0711/6891535 Max-Planck-Institut fuer