[Wien] Regarding workshop

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[Wien] error in lapw2

It does give out the EFG results. It's so fast because I am just trying a very simple example, Indium. To calculate the EFG, can I just run lapw2 alone or do I need run SCF first? Thank you for your help. Of course you have to do the scf cycle first. This is like asking: in order

[Wien] Dual Core AMD Opteron(tm) Processor 265 [Wien2k_08.1 Compilation error]

I got lots of remarks: 'LOOP WAS VECTORIZED', though. That is not an error, just information. Look at the end of siteconfig_lapw for which programs have errors, and then look into the compile.msg file in the SRC_* directory of that program to see what the error really is. Concentrate on

[Wien] Dual Core AMD Opteron(tm) Processor 265 [Wien2k_08.1 Compilation error]

This remarks just tell which optimization the compiler is doing for you. Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von zubaer [zubaexy at gmail.com] Gesendet: Montag, 7. Januar 2008

[Wien] Cohesive energy in Wien2k

I wish to calculate cohesive energy of CsCl using FP-LAPW. Can you please guide me about the file which consist it. See http://www.wien2k.at/reg_user/faq/cohesive.html Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm