[Wien] Volume optimization and Eloss function.

[Pranjal Nandi]

Dear Sir,

Thank you for the tip. I have used it and am carrying on the calculations. I need further guidance.

As far as my understanding goes, I should keep changing the percentage till the time I don’t see a minimum energy point (a curve whose either side should be higher, but till now I am only getting a straight line) in the plot of energy vs volume. For the first few calculations, I changed the volume from -20 to 20% and found that -20 is has the minimum energy. Then when I change it from -30 to -10 (to see -30 has lower energy or not), I get the error grep: lapw2*.error: No such file or directory exists (probably ghost bands are occurring at -30).

So next what I think I should do is redo the initialisation and run scf with the minimum energy struct file obtained in the earlier optimisation and don’t change the structure suggested by sgroup and again repeat the optimisation on this struct file so that I can check if loweing the volume more than -20 can minimise the energy (I will start with -10 to 0 as the existing structure is already -20).

However, now I am getting the error 'NN' - overlapping spheres, which I will try to fix it (if free you may comment on this too but I guess I may find a thread addressed to this error).

But my question is that am I going in the right direction with the optimisation procedure?

Thank you for your help once again.

With warm regards,
Pranjal

From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Gavin Abo
Sent: Friday, August 18, 2023 5:06 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Volume optimization and Eloss function.


If the structure is still hexagonal after the substitution, the starting point could be section "5.3 Structure optimization" on lattice parameter optimization starting on page 87 in the WIEN2k 23.1 (or 23.2) usersguide [1].

There you should see that you may select between two different packages.

If using optimize, there is:

[5] VARY A and C (2D-case) (tetragonal or hexagonal lattice)

Or if using optimize_abc_lapw, there is:

optimize_abc -t 2

After that, if the structure contains any free positions for atomic position optimization, then there is section "5.3.2 Minimization of internal parameters" on page 91 of the usersguide [1].

Yes, case.eloss is for the loss function [2].  On slide 9 in [3], it looks to be showing that case.epsilon contains the real and imaginary parts for the complex dielectric tensor and case.sigmak contains the real and imaginary parts for the optical conductivity.
[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdfhttp://www.wien2k.at/reg_user/textbooks/usersguide.pdf<http://www.wien2k.at/reg_user/textbooks/usersguide.pdfhttp:/www.wien2k.at/reg_user/textbooks/usersguide.pdf>
[2] Slide 22: http://www.wien2k.at/events/ws2006/Optics_Vienna_April_2006.pdf
[3] http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf


On 8/17/2023 11:23 AM, Pranjal Nandi wrote:
Dear All,

I have an issue with 2 different parts (not related to each other). They are as follows.


  1.  I am having a hard time in getting a hcp structure of HfO0.7 (or Hf605 which is close to 0.7). Therefore, what I have done is that I have downloaded the hcp structure of HfPo and substituted the Po with Oxygen.

Now, I want to do the structural and volumetric relaxation so that I have the stable relaxed structure of HfO0.7. I did read the guidebook but I need guidance on what should be the correct order of optimisation (I am lost as I can’t understand from which optimisation I should start).


  2.  In the eloss programme, which part of the function does the eloss, epsilon and sigmak correspond to ? I guess eloss = energy loss function, epsilon = real part of the dielectric function , sigmaK = imaginary part of the dielectric function. Am I right?

Looking forward to your kind guidance.

Thank you.

With warm regards,
Pranjal





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Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça exclusivament a la persona o entitat destinatària. Si no consteu com a destinatari final o no teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver.

Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no está autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener.

This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account.
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