[CP2K:2793] Re: ADMM for HFX

Juerg Hutter hut... at pci.uzh.ch
Tue Aug 10 12:46:58 CEST 2010


> Many thanks, Prof. Hutter.
> What is the plan to generate ABS for transition metals?

Not at the moment.

>
> Jun
>
> On Aug 9, 4:47 pm, Juerg Hutter <hut... at pci.uzh.ch> wrote:
>> Hi
>>
>> ADMM, as an option to the HFX code is implemented.
>> Examples (be careful these are regression tests, not
>> real examples) can be found in "regtest-admm".
>> The publication is ASAP in JCTC.
>> The latest development was the implementation of
>> the stress tensor for HFX (including ADMM), regtests
>> are in "regtest-hfx-stress".
>>
>> regards
>>
>> Juerg
>>
>> ----------------------------------------------------------
>> Juerg Hutter                   Phone : ++41 44 635 4491
>> Physical Chemistry Institute   FAX   : ++41 44 635 6838
>> University of Zurich           E-mail: hut... at pci.uzh.ch
>> Winterthurerstrasse 190
>> CH-8057 Zurich, Switzerland
>> ----------------------------------------------------------
>>
>> On Mon, 9 Aug 2010, Jun wrote:
>>> Hi,
>>
>>> Is the latest development of ADMM for HFX in the cvs now? I found some
>>> example inputs in /cp2k/tests/QS/regtest-hfx-stress, are they the
>>> right ones I should look at?
>>
>>> Thanks,
>>> Jun
>>
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