Indeed, this works fine.
Thanks, Stefaan On 27/06/2013 15:00, Peter Blaha wrote:
This should happen only if you specify x kgen -hf However, checking the source I found that "createhf" is not set to .false. as a default and since we changed an "if" statement from .eq. to .eqv., it might be that it leads to this behavior on some computers (not on mine with latest ifort). Anyway, a proper fix is to insert ! createhf = .false. as first executable statement in SRC_kgen/main.f (line 125) I will update and put it in the download area. On 06/27/2013 02:31 PM, Stefaan Cottenier wrote:I notice that the new wien2k 13.1 spends a lot of time (=up to 1 minute) in kgen. This appears to be due to a large fort.10 file that is written by create_filehf.f in SRC_kgen (it is 40 Mb for a simple test case). This fort.10 file is not present when wien2k 12.1 is used. Is this the desired behaviour, or was perhaps a write statement not commented away? Thanks, Stefaan _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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