[Wien] O2 molecule continue (rmt issue)

[Peter Blaha]

Please check the faq pages at  www.wien2k.at/reg_user/faq.

I've made a couple of modifications and there is a page for cohesive and 
formation energies.

Any suggestions are welcome.

Peter Blaha

On 11/13/2017 11:50 AM, Peter Blaha wrote:
> You must modify your O2 struct file.
>
> Make the 2 oxygens "equivalent", i.e. you should have only ONE
> non-equivalent atomic site (NAT=1), but MULT=2 for the 2 oxygens.
>
> This will produce inversion symmetry and all calculations will take less
> time and memory !!!
>
> --------------------
>
> And yes: at the end you must check E-to for your compound (eg. BaO) at
> the E-minimum (after Volume optimization) with an extra calculation
> where you put the small O-spheres.
>
> --------------------
>
> And you must use "equivalent RKmax" values for different compounds
> (always corresponding to the smallest spheres: Eg. BaO with RMT 2.2 and
> O 1.1 for Ba and O, respectively, use RKmax=6. When you do the metallic
> Ba, use identical RMT, but RKmax= 6/1.1*2.2=12 !!!!
>
> I'm preparing a faq page on this topic, which should come up on
> www.wien2k.at in a few hours.
>
>
> On 11/12/2017 09:11 PM, chin Sabsu wrote:
>> Dear Prof. Alay/Peter/Marks/Stefaan or any expert user
>>
>> As you know molecule calculations take much time (I received your reply
>> to my previous query) and as suggested by you all these molecules need
>> some good HPC facility that I do not have.
>>
>> Therefore, to avoid the multiple heavy repetitive calculations or O2
>> molecule, I need some hints on rmt issue from atomic to crystalline
>> structures.
>>
>>
>> As Prof. Marks and Alay said in my previous post [1, 2] that what
>> whatever rmt I take for O2 molecule it should be same for all oxides
>> means for all Oxygens in the system of BaZrO3 (BaO, ZrO2, O, etc) and
>> this also should apply to Ba (Ba atom and crystal, BaO, BaZrO3) and Zr
>> (Zr atom and Zr crystal, ZrO2).
>>
>> Means the rmt must be same for all same elements for all components of
>> the calculations.    Is it?
>>
>> If the above statement remains true then I could not manage the same rmt
>> for Oxygen in all structures: O, O2, BaO, and BaZrO3; Barium in Ba, Ba2,
>> BaO, and BaZrO3; and same hold for Zr.  For example, for O2 I have 1.16
>> rmt then for O/BaO/ BaZrO3 it is 2.5/2.51.90  which is quite different
>> from O2 [I am sending all structure in in your email as I am not able to
>> send here].
>>
>> How should I fix this?  Is it okay if I use rmt set manually?
>>
>> I am so confused and on limited resources, I am not able to start the
>> calculation. Your help will be much helpful and will be appreciated.
>>
>>
>> [1] Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX
>> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16734.html>
>>
>>
>> [2]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16736.html
>>
>>
>>
>> Thank you in advance,
>>
>> Chin Sabsu
>>
>>
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>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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