[Wien] optimization of an orthorhombic cell

[Laurence Marks]

13 years old!

Peter, perhaps that pdf should be removed, or at least updated.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Oct 12, 2017 17:26, "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com> wrote:

> I read it from:
> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/
> Optimization-Notes.pdf
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_Optimization-2DNotes.pdf&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jaERo6-xRrI1rqWCrakeE5WmWmBA9HsvfQ0pWtZpamE&s=OFS3X_qbcyxELGx_zXXFBbvxMuBqBovxvY3RXRzgt0g&e=>
>
> anyway, I need guidance how to find the optimized a, b, c from the process
> mentioned in the previous email.
>
>
>
> Bhamu
>
> On Fri, Oct 13, 2017 at 3:38 AM, Laurence Marks <L-marks at northwestern.edu>
> wrote:
>
>> I did not write notes on cell optimizations, just MSR1a. Swamped.
>>
>> ---
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> http://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jaERo6-xRrI1rqWCrakeE5WmWmBA9HsvfQ0pWtZpamE&s=136BuFehDxfbu-aLHihHHBe0SH-xSmqbE_FfjK2n8F8&e=>
>> Co-Editor, Acta Cryst A
>>
>>
>> On Oct 12, 2017 17:05, "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com> wrote:
>>
>>> Dear Prof. Marks,
>>>
>>> I read your optimization notes for orthorhombic cell and tried to
>>> optimize an orthorhombic cell but I could not obtain an optimization plot.
>>>
>>>
>>> So I am following the standard procedure as below taken from your
>>> suggestion in the mailing list https://www.mail-archive.com/w
>>> ien at zeus.theochem.tuwien.ac.at/msg06932.html
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg06932.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=CCwrrgUZT3FHbBbTKhyWl219yV58Vhv95TA_U_uQYds&s=3Z2BD0hubIJEMETcqg_8zHYeAIXe5P9S2fezgiH9Zgg&e=>)
>>> and have a queries:
>>>
>>> The procedure is a four-step task what I am following:
>>>
>>> The original lattice parameters were: a, b, c=16.763005, 24.803600,
>>> 16.320431  >> vol 6785.64777697697 bohr^3.
>>>
>>>
>>> 1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
>>>
>>> getting below optimized data:
>>>  ==========================================================
>>> Lowest point on X-axis is =  -1.615800
>>> Minimum value of B/A is =     1.455755
>>> Minimum value of ENE is =   -339059.104498 Ry
>>>  ==========================================================
>>> Value of A is =     16.85428 bohr  ;    8.91890 Ang
>>> Value of B is =     24.53569 bohr  ;   12.98373 Ang
>>> Value of C is =     16.40929 bohr  ;    8.68342 Ang
>>>  ==========================================================
>>> Initial value of  B/A is =          1.479663
>>> Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **********Ang^
>>>
>>>
>>> 2.  Volume optimization using option 1 in "x optimize" and then
>>> calculating new volume from eplot option.
>>>
>>>
>>> Query: Step two is giving optimized volume but I do not know how to
>>> calculate lattices parameters from a single volume
>>> value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A
>>> (orthorh lattice)"?
>>>
>>>
>>> The original cell volume and lattice parameters are mentioned at the
>>> beginning.
>>>
>>> and the new volume from step two is: 6815.3427 bohr^3
>>>
>>>
>>>
>>> The above same query is for the remaining process:
>>>
>>> 3. optimization of C/A
>>>
>>> 4. optimization of V.
>>>
>>>
>>> *5 At the final step I will do structural relaxation (min_.....).
>>>
>>>
>>> Could you please advice me how to proceed?
>>>
>>>
>>>
>>> Kind regards,
>>> Bhamu
>>>
>>>
>>>
>>>
>>>
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