[Wien] O2 molecule continue (rmt issue)

Mon Nov 13 17:16:44 CET 2017

Thank you very much Sir for a very nice NOTE.
I suggest one correction and two more queries:
Correction: The RKmax 5.6 in the sentence "Then you should do atom A with RKmax=7/2.5*2.0=5.6" should be replaced by  7/2*2.5=8.75!!
Query: 1. I could not understand what is the purpose of another calculation ( the last point of the NOTE: To have consistent total energies....... end also rerun"). Maybe you forgot to mention the use of another calculation at RKmax 6. Either this may be added to previous any calculation for energy correction or something else. Please make it more clear.
Query: 2. The RMT of O in BaZrO3, BaO and ZrO2 should be same or it is a matter of stable phases of elements only (we may care for rmt of O in BaO separately and for ZrO2 separately). Because the RMT of O2 is 1.14 (after this note) and then for O in O/BaO/ BaZrO3 it is 2.5/2.5/1.90.   
What I understood from the NOTE is: deal O2 separately with rmt 1.14 and RKmax 6. Then the RMT of O should be 1.9 (rmt of O in BaZrO3) in BaO, O, and ZrO2 and the same should hold true for Ba and Zr. Please need your comment.

Forgive me if I am not putting the queries well.  I will try to put in better if anyone does not understand above.

    On Monday, 13 November 2017 9:17 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

 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
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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