Re: [Wien] Volume optimization of Sulfur

[shamik chakrabarti]

Dear Sir,

  Thank you so much. I will try Grimme’s D2/D3 vdW corrections.

with regards,

On Thu, 30 Nov 2023 at 02:42, pboulet  wrote:

> Hello,
>
> Without more technical details on the calculations you have performed, it
> is difficult to answer your question. However, beware that, the S6
> “molecules” in the crystal are maintained together by van der Waals
> interactions that are not accounted for in DFT. You have to add, e.g.,
> Grimme’s D2/D3 vdW corrections in your calculations.
>
> Best regards
> Pascal
>
>
> Le 29 nov. 2023 à 09:30, shamik chakrabarti  a
> écrit :
>
> Dear Wien2k users,
>
>  I have started volume optimization of Sulfur
> with orthorhombic & rombohedral phase. However, even after 30% increase of
> the initial volume I didn't get the minima. I have attached the struct file
> for both the phases. Is it that the cif file is wrong or I am doing
> something wrong?
>
> Looking forward to hearing from you eagerly.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> 
> ___
> Wien mailing list
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>
>
> Pascal Boulet
> —
> *Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY*
> University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
> F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Email : pascal.bou...@univ-amu.fr
>
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>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Volume optimization of Sulfur

[pboulet]

Hello,

Without more technical details on the calculations you have performed, it is 
difficult to answer your question. However, beware that, the S6 “molecules” in 
the crystal are maintained together by van der Waals interactions that are not 
accounted for in DFT. You have to add, e.g., Grimme’s D2/D3 vdW corrections in 
your calculations.

Best regards
Pascal


> Le 29 nov. 2023 à 09:30, shamik chakrabarti  a 
> écrit :
> 
> Dear Wien2k users,
> 
>  I have started volume optimization of Sulfur 
> with orthorhombic & rombohedral phase. However, even after 30% increase of 
> the initial volume I didn't get the minima. I have attached the struct file 
> for both the phases. Is it that the cif file is wrong or I am doing something 
> wrong?
> 
> Looking forward to hearing from you eagerly.
> 
> with regards,
> 
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow 
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 


smime.p7s
Description: S/MIME cryptographic signature
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[Wien] Volume optimization of Sulfur

[shamik chakrabarti]

Dear Wien2k users,

 I have started volume optimization of Sulfur
with orthorhombic & rombohedral phase. However, even after 30% increase of
the initial volume I didn't get the minima. I have attached the struct file
for both the phases. Is it that the cif file is wrong or I am doing
something wrong?

Looking forward to hearing from you eagerly.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


alphaS_opt_initial.struct
Description: Binary data


R3_S_opt_initial.struct
Description: Binary data
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Re: [Wien] Volume optimization and Eloss function.

[Gavin Abo]

ion 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  *On Behalf Of 
*Gavin Abo

*Sent:* Friday, August 18, 2023 5:06 AM
*To:* wien@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



Aquest missatge, i els fitxers adjunts que hi pugui haver, pot
contenir informació confidencial o protegida legalment i s’adreça
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com a destinatari final o no teniu l’encàrrec de rebre’l, no esteu
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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
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de recibirlo, no está autorizado a leerlo, retenerlo, modificarlo,
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sistema tanto el mensaje como los ficheros adjuntos que pueda
contener.

This email message and any attachments it carries may contain
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Re: [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  On Behalf Of Gavin Abo
Sent: Friday, August 18, 2023 5:06 AM
To: wien@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





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 

Re: [Wien] Volume optimization and Eloss function.

[Gavin Abo]

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
[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



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 
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[Wien] Volume optimization and Eloss function.

[Pranjal Nandi]

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





Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir 
informacio confidencial o protegida legalment i s’adreca exclusivament a la 
persona o entitat destinataria. Si no consteu com a destinatari final o no 
teniu l’encarrec 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 
informacion confidencial o legalmente protegida y esta exclusivamente dirigido 
a la persona o entidad destinataria. Si usted no consta como destinatario final 
ni es la persona encargada de recibirlo, no esta 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 
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Re: [Wien] Volume optimization of Sulphur

[shamik chakrabarti]

Dear Prof. Blaha,

   Thank you so much for your elaborate reply. This
will be very helpful for me.

Thanks once again.

with regards,

On Tue, 10 Mar 2020 at 17:23, Peter Blaha 
wrote:

> I think F. Tran already gave you the hint about "primitive R cell" and
> "conventional H cell".
>
> The volume of the R cell is 3 times smaller than that of the H cell.
>
> Wien2k gives H lattice parameters, but makes the calculation internally
> in R cell.
>
> So yes, if you get an equilibrium volume which does not fit your
> expectations, it is because of your wrong assumptions aber the actual
> lattice.
>
> It is the same as for a FCC cubic cell: What is the volume of the
> primitive (R) cell of an FCC lattice: it is NOT a**3, but a**3 / 4.
>
> 
> Besides this: the optimize scribt gives you a volume, but of course also
> total energies and you can easily see, which of your struct files
> corresponds (nearly) to the optimized volume (the one with the lowest
> energy). And you find the corresponding a,c values directly in this
> struct file.
>
> It can't be that difficult to get the optimized lattice parameters.
>
> PS: Please read the UG (struct file) about R-lattices
>
> On 3/10/20 11:03 AM, shamik chakrabarti wrote:
> > I think we should multiply the printed volume by 3 to get the actual
> > volume as the cell described in rhombohedral lattice is 3 times larger
> > than the hexagonal unit cell...I am sending a link which gives this clue
> >
> > http://www.globalsino.com/EM/page3546.html
> >
> > Please correct me if I am wrong!
> >
> > with regards,
> >
> > On Tue, 10 Mar 2020 at 15:22, Tran, Fabien  > <mailto:fabien.t...@tuwien.ac.at>> wrote:
> >
> > Probably. In case.struct, the lattice constants and angles are for
> > the hexagonal cell, while atoms positions are with respect to
> > rhombohedral.
> >
> >
> >
>  
> > *From:* Wien  > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
> > shamik chakrabarti  > <mailto:shamik15041...@gmail.com>>
> > *Sent:* Tuesday, March 10, 2020 10:46 AM
> > *To:* A Mailing list for WIEN2k users
> > *Subject:* Re: [Wien] Volume optimization of Sulphur
> > It may be a clue for solving the above problem;
> >
> >In the struct file (as seen in the GUI) a line
> > remains added :   "positions must be specified in rhombohedral
> > coordinates!"
> >
> > Looking forward to your response eagerly.
> >
> > with regards,
> >
> > On Tue, 10 Mar 2020 at 14:51, shamik chakrabarti
> > mailto:shamik15041...@gmail.com>> wrote:
> >
> > Dear Prof. Tran,
> >
> >a^2 c Sin 60 is the volume of the
> > rhombohedral cell having lattice parameter a=b & c. I have used
> > the same formula for hexagonal SnS2 and got very good results. I
> > think somehow the printed volume  is almost 1/2.8 th of the
> > actual value needed. I guess it is something related to R_3
> > crystal system...
> >
> > with regards,
> >
> > On Tue, 10 Mar 2020 at 14:36, Tran, Fabien
> > mailto:fabien.t...@tuwien.ac.at>>
> wrote:
> >
> > WIEN2k does the calculations in the primitive unit cell,
> > whose volume is given by :VOL in case.scf
> >
> > Is a^2 c Sin 60 not the volume of the conventional cell?
> >
> > You can visualize the primitive and conventional cells of
> > case.struct with xcrysden (press F3 or F4).
> >
> >
> >
>  
> > *From:* Wien  > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf
> > of shamik chakrabarti  > <mailto:shamik15041...@gmail.com>>
> > *Sent:* Tuesday, March 10, 2020 9:58 AM
> > *To:* A Mailing list for WIEN2k users
> > *Subject:* Re: [Wien] Volume optimization of Sulphur
> > Dear Wien2k users,
> >
> >I am also certain that I am
> > not doing any mistake in the formula  of Volume=a^2 c Sin
> > 60. However, the V0 printed in the window showing the fitted
> > 

Re: [Wien] Volume optimization of Sulphur

[Peter Blaha]

I think F. Tran already gave you the hint about "primitive R cell" and 
"conventional H cell".


The volume of the R cell is 3 times smaller than that of the H cell.

Wien2k gives H lattice parameters, but makes the calculation internally 
in R cell.


So yes, if you get an equilibrium volume which does not fit your 
expectations, it is because of your wrong assumptions aber the actual 
lattice.


It is the same as for a FCC cubic cell: What is the volume of the 
primitive (R) cell of an FCC lattice: it is NOT a**3, but a**3 / 4.



Besides this: the optimize scribt gives you a volume, but of course also 
total energies and you can easily see, which of your struct files 
corresponds (nearly) to the optimized volume (the one with the lowest 
energy). And you find the corresponding a,c values directly in this 
struct file.


It can't be that difficult to get the optimized lattice parameters.

PS: Please read the UG (struct file) about R-lattices

On 3/10/20 11:03 AM, shamik chakrabarti wrote:
I think we should multiply the printed volume by 3 to get the actual 
volume as the cell described in rhombohedral lattice is 3 times larger 
than the hexagonal unit cell...I am sending a link which gives this clue


http://www.globalsino.com/EM/page3546.html

Please correct me if I am wrong!

with regards,

On Tue, 10 Mar 2020 at 15:22, Tran, Fabien <mailto:fabien.t...@tuwien.ac.at>> wrote:


Probably. In case.struct, the lattice constants and angles are for
the hexagonal cell, while atoms positions are with respect to
rhombohedral.



*From:* Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
shamik chakrabarti mailto:shamik15041...@gmail.com>>
*Sent:* Tuesday, March 10, 2020 10:46 AM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Volume optimization of Sulphur
It may be a clue for solving the above problem;

               In the struct file (as seen in the GUI) a line
remains added :   "positions must be specified in rhombohedral
coordinates!"

Looking forward to your response eagerly.

with regards,

On Tue, 10 Mar 2020 at 14:51, shamik chakrabarti
mailto:shamik15041...@gmail.com>> wrote:

Dear Prof. Tran,

                   a^2 c Sin 60 is the volume of the
rhombohedral cell having lattice parameter a=b & c. I have used
the same formula for hexagonal SnS2 and got very good results. I
think somehow the printed volume  is almost 1/2.8 th of the
actual value needed. I guess it is something related to R_3
crystal system...

with regards,

On Tue, 10 Mar 2020 at 14:36, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:

WIEN2k does the calculations in the primitive unit cell,
whose volume is given by :VOL in case.scf

Is a^2 c Sin 60 not the volume of the conventional cell?

You can visualize the primitive and conventional cells of
case.struct with xcrysden (press F3 or F4).




*From:* Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf
of shamik chakrabarti mailto:shamik15041...@gmail.com>>
*Sent:* Tuesday, March 10, 2020 9:58 AM
        *To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Volume optimization of Sulphur
Dear Wien2k users,

                               I am also certain that I am
not doing any mistake in the formula  of Volume=a^2 c Sin
60. However, the V0 printed in the window showing the fitted
BM curve is coming much less than that expected from  a^2 c
Sin 60 . What could be the cause? Is it related to the space
group R_3 (space group no. 148)?

Looking forward to your reply eagerly.

with regards,


On Tue, 10 Mar 2020 at 13:11, shamik chakrabarti
mailto:shamik15041...@gmail.com>>
wrote:

Dear Lyudmila Sir,

                          To remove the confusion I am
sending the struct file which have been used in our
simulation. I have good results as far as the volume
optimization curve is concerned. However, while
calculating the lattice parameters using the formula V =
a^2 c sin60 I got the low value of lattice parameters.
My query is
(1) Whether I have done something wrong in the formula
itself?
(2) While GGA is better than nlvdw in this case?

with regards,

  

Re: [Wien] Volume optimization of Sulphur

[shamik chakrabarti]

I think we should multiply the printed volume by 3 to get the actual volume
as the cell described in rhombohedral lattice is 3 times larger than the
hexagonal unit cell...I am sending a link which gives this clue

http://www.globalsino.com/EM/page3546.html

Please correct me if I am wrong!

with regards,

On Tue, 10 Mar 2020 at 15:22, Tran, Fabien  wrote:

> Probably. In case.struct, the lattice constants and angles are for the
> hexagonal cell, while atoms positions are with respect to rhombohedral.
>
>
> --
> *From:* Wien  on behalf of
> shamik chakrabarti 
> *Sent:* Tuesday, March 10, 2020 10:46 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Volume optimization of Sulphur
>
> It may be a clue for solving the above problem;
>
>   In the struct file (as seen in the GUI) a line remains added
> :   "positions must be specified in rhombohedral coordinates!"
>
> Looking forward to your response eagerly.
>
> with regards,
>
> On Tue, 10 Mar 2020 at 14:51, shamik chakrabarti 
> wrote:
>
>> Dear Prof. Tran,
>>
>>   a^2 c Sin 60 is the volume of the rhombohedral cell
>> having lattice parameter a=b & c. I have used the same formula for
>> hexagonal SnS2 and got very good results. I think somehow the printed
>> volume  is almost 1/2.8 th of the actual value needed. I guess it is
>> something related to R_3 crystal system...
>>
>> with regards,
>>
>> On Tue, 10 Mar 2020 at 14:36, Tran, Fabien 
>> wrote:
>>
>>> WIEN2k does the calculations in the primitive unit cell, whose volume is
>>> given by :VOL in case.scf
>>>
>>> Is a^2 c Sin 60 not the volume of the conventional cell?
>>>
>>> You can visualize the primitive and conventional cells of case.struct
>>> with xcrysden (press F3 or F4).
>>>
>>>
>>> --
>>> *From:* Wien  on behalf of
>>> shamik chakrabarti 
>>> *Sent:* Tuesday, March 10, 2020 9:58 AM
>>> *To:* A Mailing list for WIEN2k users
>>> *Subject:* Re: [Wien] Volume optimization of Sulphur
>>>
>>> Dear Wien2k users,
>>>
>>>   I am also certain that I am not doing any
>>> mistake in the formula  of Volume=a^2 c Sin 60. However, the V0 printed in
>>> the window showing the fitted BM curve is coming much less than that
>>> expected from  a^2 c Sin 60 . What could be the cause? Is it related to the
>>> space group R_3 (space group no. 148)?
>>>
>>> Looking forward to your reply eagerly.
>>>
>>> with regards,
>>>
>>>
>>> On Tue, 10 Mar 2020 at 13:11, shamik chakrabarti <
>>> shamik15041...@gmail.com> wrote:
>>>
>>>> Dear Lyudmila Sir,
>>>>
>>>>  To remove the confusion I am sending the
>>>> struct file which have been used in our simulation. I have good results as
>>>> far as the volume optimization curve is concerned. However, while
>>>> calculating the lattice parameters using the formula V = a^2 c sin60 I got
>>>> the low value of lattice parameters. My query is
>>>> (1) Whether I have done something wrong in the formula itself?
>>>> (2) While GGA is better than nlvdw in this case?
>>>>
>>>> with regards,
>>>>
>>>> --
>>>> Dr. Shamik Chakrabarti
>>>> Research Fellow
>>>> Department of Physics
>>>> Indian Institute of Technology Patna
>>>> Bihta-801103
>>>> Patna
>>>> Bihar, India
>>>>
>>>
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Volume optimization of Sulphur

[Tran, Fabien]

Probably. In case.struct, the lattice constants and angles are for the 
hexagonal cell, while atoms positions are with respect to rhombohedral.



From: Wien  on behalf of shamik 
chakrabarti 
Sent: Tuesday, March 10, 2020 10:46 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume optimization of Sulphur

It may be a clue for solving the above problem;

  In the struct file (as seen in the GUI) a line remains added :   
"positions must be specified in rhombohedral coordinates!"

Looking forward to your response eagerly.

with regards,

On Tue, 10 Mar 2020 at 14:51, shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
Dear Prof. Tran,

  a^2 c Sin 60 is the volume of the rhombohedral cell having 
lattice parameter a=b & c. I have used the same formula for hexagonal SnS2 and 
got very good results. I think somehow the printed volume  is almost 1/2.8 th 
of the actual value needed. I guess it is something related to R_3 crystal 
system...

with regards,

On Tue, 10 Mar 2020 at 14:36, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

WIEN2k does the calculations in the primitive unit cell, whose volume is given 
by :VOL in case.scf

Is a^2 c Sin 60 not the volume of the conventional cell?

You can visualize the primitive and conventional cells of case.struct with 
xcrysden (press F3 or F4).



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Tuesday, March 10, 2020 9:58 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume optimization of Sulphur

Dear Wien2k users,

  I am also certain that I am not doing any mistake 
in the formula  of Volume=a^2 c Sin 60. However, the V0 printed in the window 
showing the fitted BM curve is coming much less than that expected from  a^2 c 
Sin 60 . What could be the cause? Is it related to the space group R_3 (space 
group no. 148)?

Looking forward to your reply eagerly.

with regards,


On Tue, 10 Mar 2020 at 13:11, shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
Dear Lyudmila Sir,

 To remove the confusion I am sending the struct file 
which have been used in our simulation. I have good results as far as the 
volume optimization curve is concerned. However, while calculating the lattice 
parameters using the formula V = a^2 c sin60 I got the low value of lattice 
parameters. My query is
(1) Whether I have done something wrong in the formula itself?
(2) While GGA is better than nlvdw in this case?

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Volume optimization of Sulphur

[shamik chakrabarti]

It may be a clue for solving the above problem;

  In the struct file (as seen in the GUI) a line remains added
:   "positions must be specified in rhombohedral coordinates!"

Looking forward to your response eagerly.

with regards,

On Tue, 10 Mar 2020 at 14:51, shamik chakrabarti 
wrote:

> Dear Prof. Tran,
>
>   a^2 c Sin 60 is the volume of the rhombohedral cell
> having lattice parameter a=b & c. I have used the same formula for
> hexagonal SnS2 and got very good results. I think somehow the printed
> volume  is almost 1/2.8 th of the actual value needed. I guess it is
> something related to R_3 crystal system...
>
> with regards,
>
> On Tue, 10 Mar 2020 at 14:36, Tran, Fabien 
> wrote:
>
>> WIEN2k does the calculations in the primitive unit cell, whose volume is
>> given by :VOL in case.scf
>>
>> Is a^2 c Sin 60 not the volume of the conventional cell?
>>
>> You can visualize the primitive and conventional cells of case.struct
>> with xcrysden (press F3 or F4).
>>
>>
>> --
>> *From:* Wien  on behalf of
>> shamik chakrabarti 
>> *Sent:* Tuesday, March 10, 2020 9:58 AM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* Re: [Wien] Volume optimization of Sulphur
>>
>> Dear Wien2k users,
>>
>>   I am also certain that I am not doing any
>> mistake in the formula  of Volume=a^2 c Sin 60. However, the V0 printed in
>> the window showing the fitted BM curve is coming much less than that
>> expected from  a^2 c Sin 60 . What could be the cause? Is it related to the
>> space group R_3 (space group no. 148)?
>>
>> Looking forward to your reply eagerly.
>>
>> with regards,
>>
>>
>> On Tue, 10 Mar 2020 at 13:11, shamik chakrabarti <
>> shamik15041...@gmail.com> wrote:
>>
>>> Dear Lyudmila Sir,
>>>
>>>  To remove the confusion I am sending the struct
>>> file which have been used in our simulation. I have good results as far as
>>> the volume optimization curve is concerned. However, while calculating the
>>> lattice parameters using the formula V = a^2 c sin60 I got the low value of
>>> lattice parameters. My query is
>>> (1) Whether I have done something wrong in the formula itself?
>>> (2) While GGA is better than nlvdw in this case?
>>>
>>> with regards,
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Volume optimization of Sulphur

[shamik chakrabarti]

Dear Prof. Tran,

  a^2 c Sin 60 is the volume of the rhombohedral cell
having lattice parameter a=b & c. I have used the same formula for
hexagonal SnS2 and got very good results. I think somehow the printed
volume  is almost 1/2.8 th of the actual value needed. I guess it is
something related to R_3 crystal system...

with regards,

On Tue, 10 Mar 2020 at 14:36, Tran, Fabien  wrote:

> WIEN2k does the calculations in the primitive unit cell, whose volume is
> given by :VOL in case.scf
>
> Is a^2 c Sin 60 not the volume of the conventional cell?
>
> You can visualize the primitive and conventional cells of case.struct with
> xcrysden (press F3 or F4).
>
>
> --
> *From:* Wien  on behalf of
> shamik chakrabarti 
> *Sent:* Tuesday, March 10, 2020 9:58 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Volume optimization of Sulphur
>
> Dear Wien2k users,
>
>   I am also certain that I am not doing any
> mistake in the formula  of Volume=a^2 c Sin 60. However, the V0 printed in
> the window showing the fitted BM curve is coming much less than that
> expected from  a^2 c Sin 60 . What could be the cause? Is it related to the
> space group R_3 (space group no. 148)?
>
> Looking forward to your reply eagerly.
>
> with regards,
>
>
> On Tue, 10 Mar 2020 at 13:11, shamik chakrabarti 
> wrote:
>
>> Dear Lyudmila Sir,
>>
>>  To remove the confusion I am sending the struct
>> file which have been used in our simulation. I have good results as far as
>> the volume optimization curve is concerned. However, while calculating the
>> lattice parameters using the formula V = a^2 c sin60 I got the low value of
>> lattice parameters. My query is
>> (1) Whether I have done something wrong in the formula itself?
>> (2) While GGA is better than nlvdw in this case?
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Volume optimization of Sulphur

[Tran, Fabien]

WIEN2k does the calculations in the primitive unit cell, whose volume is given 
by :VOL in case.scf

Is a^2 c Sin 60 not the volume of the conventional cell?

You can visualize the primitive and conventional cells of case.struct with 
xcrysden (press F3 or F4).



From: Wien  on behalf of shamik 
chakrabarti 
Sent: Tuesday, March 10, 2020 9:58 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume optimization of Sulphur

Dear Wien2k users,

  I am also certain that I am not doing any mistake 
in the formula  of Volume=a^2 c Sin 60. However, the V0 printed in the window 
showing the fitted BM curve is coming much less than that expected from  a^2 c 
Sin 60 . What could be the cause? Is it related to the space group R_3 (space 
group no. 148)?

Looking forward to your reply eagerly.

with regards,


On Tue, 10 Mar 2020 at 13:11, shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
Dear Lyudmila Sir,

 To remove the confusion I am sending the struct file 
which have been used in our simulation. I have good results as far as the 
volume optimization curve is concerned. However, while calculating the lattice 
parameters using the formula V = a^2 c sin60 I got the low value of lattice 
parameters. My query is
(1) Whether I have done something wrong in the formula itself?
(2) While GGA is better than nlvdw in this case?

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Volume optimization of Sulphur

[shamik chakrabarti]

Dear Wien2k users,

  I am also certain that I am not doing any
mistake in the formula  of Volume=a^2 c Sin 60. However, the V0 printed in
the window showing the fitted BM curve is coming much less than that
expected from  a^2 c Sin 60 . What could be the cause? Is it related to the
space group R_3 (space group no. 148)?

Looking forward to your reply eagerly.

with regards,


On Tue, 10 Mar 2020 at 13:11, shamik chakrabarti 
wrote:

> Dear Lyudmila Sir,
>
>  To remove the confusion I am sending the struct
> file which have been used in our simulation. I have good results as far as
> the volume optimization curve is concerned. However, while calculating the
> lattice parameters using the formula V = a^2 c sin60 I got the low value of
> lattice parameters. My query is
> (1) Whether I have done something wrong in the formula itself?
> (2) While GGA is better than nlvdw in this case?
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Volume optimization of Sulphur

[Lyudmila Dobysheva]

10.03.2020 10:45, shamik chakrabarti wrote:
> I have started volume optimization of S using a cif file attached
> herewith using nlvdw. The simulation goes well and presented a
> minima in the volume vs energy curve. However, when I opt for the
> calculation of unit cell volume for R_3 (space group no. 148) crystal
> system with the formula V = a^2 c sin60, the lattice parameter comes
> out to be too much smaller (a=b= 7.6 A in comparison to experimental
> a=b=10.818 A).

As far as I understand you have done a volume opt of a struct file 1 
with good results (?) and a volume opt of a struct file 2 R_3 with bad 
results (?).
So, you are to send the two struct files and some other input files. Now 
it is difficult to understand the problem.


Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
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[Wien] Volume optimization of Sulphur

[shamik chakrabarti]

Dear Lyudmila Sir,

 To remove the confusion I am sending the struct
file which have been used in our simulation. I have good results as far as
the volume optimization curve is concerned. However, while calculating the
lattice parameters using the formula V = a^2 c sin60 I got the low value of
lattice parameters. My query is
(1) Whether I have done something wrong in the formula itself?
(2) While GGA is better than nlvdw in this case?

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


S_Vopt_initial.struct
Description: Binary data
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[Wien] Volume optimization of Sulphur

[shamik chakrabarti]

Dear Wien2k users,

I have started volume optimization of S using a cif
file attached herewith using nlvdw. The simulation goes well and presented
a minima in the volume vs energy curve. However, when I opt for the
calculation of unit cell volume for R_3 (space group no. 148) crystal
system with the formula V = a^2 c sin60, the lattice parameter comes out to
be too much smaller (a=b= 7.6 A in comparison to experimental a=b=10.818 A).

Am I doing something wrong in simulating the volume of the rhombohedral
crystal system? (The volume-optimization curve is also attached herewith
this mail)

Any response in this regard will be helpful for us.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


cif_2_proper_used.cif
Description: Binary data


438951-2170.ps
Description: PostScript document
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Re: [Wien] Volume optimization of Sn

[Tran, Fabien]

It is attached to my previous email.


From: Wien  on behalf of shamik 
chakrabarti 
Sent: Thursday, February 6, 2020 4:12 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume optimization of Sn

Dear Dr. Tran,

   Thank you for your reply. It is obvious that I have got the 
wrong structure of Sn. In this regard can you please send me the struct file of 
Sn on which you have worked in your paper.

Looking forward to listen from you.

with regards,

On Thu, 6 Feb 2020 at 20:22, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

Your struct file for cubic corresponds to a structure of Sn that I don't know. 
It is not the diamond structure which is the one that is attached.

The link is for a supplementary material:

https://aip.scitation.org/doi/suppl/10.1063/1.4948636



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Thursday, February 6, 2020 3:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume optimization of Sn

Dear Dr. Tran,

  I am sending both the struct file herewith this mail. I have 
obtained similar results for both the cases.
The link you have send is not opening..

Looking forward to hearing from you.

with regards,


On Thu, 6 Feb 2020 at 19:33, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

It is difficult to help you without knowing more detail. Instead of the cif 
files, show us the struct files. Which GGA did you use? Is the B-M fitting for 
cubic or tetragonal, and with respect to which volume is the percentage volume 
change? In this file

https://aip.scitation.org/doi/suppl/10.1063/1.4948636/suppl_file/supplementary_material.pdf

you can see which lattice constant you are supposed to obtain for cubic Sn.



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Thursday, February 6, 2020 1:47 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Volume optimization of Sn

Dear Wien2k users,

 I have tried to optimize the volume of Sn using both 
tetragonal & cubic structure as depicted in two cif files attached herewith. 
However, in both the cases I have found that energy minima is not achieved even 
after 30-40 % increase of volume. I am using GGA for optimization of the 
volume. Also, I have tried with both nonmagnetic & spin polarized cases & got 
the same result!

Am I doing something wrong? or the structure is wrong? I am sending the B-M 
fitting of volume optimization curve herewith this mail too.

Any response is eagerly awaited.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Volume optimization of Sn

[shamik chakrabarti]

Dear Dr. Tran,

   Thank you for your reply. It is obvious that I have got
the wrong structure of Sn. In this regard can you please send me the struct
file of Sn on which you have worked in your paper.

Looking forward to listen from you.

with regards,

On Thu, 6 Feb 2020 at 20:22, Tran, Fabien  wrote:

> Your struct file for cubic corresponds to a structure of Sn that I don't
> know. It is not the diamond structure which is the one that is attached.
>
> The link is for a supplementary material:
>
> https://aip.scitation.org/doi/suppl/10.1063/1.4948636
>
>
> --
> *From:* Wien  on behalf of
> shamik chakrabarti 
> *Sent:* Thursday, February 6, 2020 3:30 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Volume optimization of Sn
>
> Dear Dr. Tran,
>
>   I am sending both the struct file herewith this mail. I have
> obtained similar results for both the cases.
> The link you have send is not opening..
>
> Looking forward to hearing from you.
>
> with regards,
>
>
> On Thu, 6 Feb 2020 at 19:33, Tran, Fabien 
> wrote:
>
>> It is difficult to help you without knowing more detail. Instead of the
>> cif files, show us the struct files. Which GGA did you use? Is the B-M
>> fitting for cubic or tetragonal, and with respect to which volume is the
>> percentage volume change? In this file
>>
>>
>> https://aip.scitation.org/doi/suppl/10.1063/1.4948636/suppl_file/supplementary_material.pdf
>>
>> you can see which lattice constant you are supposed to obtain for cubic
>> Sn.
>>
>>
>> ------
>> *From:* Wien  on behalf of
>> shamik chakrabarti 
>> *Sent:* Thursday, February 6, 2020 1:47 PM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* [Wien] Volume optimization of Sn
>>
>> Dear Wien2k users,
>>
>>  I have tried to optimize the volume of Sn using both
>> tetragonal & cubic structure as depicted in two cif files attached
>> herewith. However, in both the cases I have found that energy minima is not
>> achieved even after 30-40 % increase of volume. I am using GGA for
>> optimization of the volume. Also, I have tried with both nonmagnetic & spin
>> polarized cases & got the same result!
>>
>> Am I doing something wrong? or the structure is wrong? I am sending the
>> B-M fitting of volume optimization curve herewith this mail too.
>>
>> Any response is eagerly awaited.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> Wien mailing list
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> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Volume optimization of Sn

[Tran, Fabien]

Your struct file for cubic corresponds to a structure of Sn that I don't know. 
It is not the diamond structure which is the one that is attached.

The link is for a supplementary material:

https://aip.scitation.org/doi/suppl/10.1063/1.4948636



From: Wien  on behalf of shamik 
chakrabarti 
Sent: Thursday, February 6, 2020 3:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume optimization of Sn

Dear Dr. Tran,

  I am sending both the struct file herewith this mail. I have 
obtained similar results for both the cases.
The link you have send is not opening..

Looking forward to hearing from you.

with regards,


On Thu, 6 Feb 2020 at 19:33, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

It is difficult to help you without knowing more detail. Instead of the cif 
files, show us the struct files. Which GGA did you use? Is the B-M fitting for 
cubic or tetragonal, and with respect to which volume is the percentage volume 
change? In this file

https://aip.scitation.org/doi/suppl/10.1063/1.4948636/suppl_file/supplementary_material.pdf

you can see which lattice constant you are supposed to obtain for cubic Sn.



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Thursday, February 6, 2020 1:47 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Volume optimization of Sn

Dear Wien2k users,

 I have tried to optimize the volume of Sn using both 
tetragonal & cubic structure as depicted in two cif files attached herewith. 
However, in both the cases I have found that energy minima is not achieved even 
after 30-40 % increase of volume. I am using GGA for optimization of the 
volume. Also, I have tried with both nonmagnetic & spin polarized cases & got 
the same result!

Am I doing something wrong? or the structure is wrong? I am sending the B-M 
fitting of volume optimization curve herewith this mail too.

Any response is eagerly awaited.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


Sn.struct
Description: Sn.struct
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Re: [Wien] Volume optimization of Sn

[shamik chakrabarti]

Dear Dr. Tran,

  I am sending both the struct file herewith this mail. I have
obtained similar results for both the cases.
The link you have send is not opening..

Looking forward to hearing from you.

with regards,


On Thu, 6 Feb 2020 at 19:33, Tran, Fabien  wrote:

> It is difficult to help you without knowing more detail. Instead of the
> cif files, show us the struct files. Which GGA did you use? Is the B-M
> fitting for cubic or tetragonal, and with respect to which volume is the
> percentage volume change? In this file
>
>
> https://aip.scitation.org/doi/suppl/10.1063/1.4948636/suppl_file/supplementary_material.pdf
>
> you can see which lattice constant you are supposed to obtain for cubic Sn.
>
>
> --
> *From:* Wien  on behalf of
> shamik chakrabarti 
> *Sent:* Thursday, February 6, 2020 1:47 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Volume optimization of Sn
>
> Dear Wien2k users,
>
>  I have tried to optimize the volume of Sn using both
> tetragonal & cubic structure as depicted in two cif files attached
> herewith. However, in both the cases I have found that energy minima is not
> achieved even after 30-40 % increase of volume. I am using GGA for
> optimization of the volume. Also, I have tried with both nonmagnetic & spin
> polarized cases & got the same result!
>
> Am I doing something wrong? or the structure is wrong? I am sending the
> B-M fitting of volume optimization curve herewith this mail too.
>
> Any response is eagerly awaited.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


Sn_Expt_E.struct
Description: Binary data


Sn_cubic_Expt.struct
Description: Binary data
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Re: [Wien] Volume optimization of Sn

[Tran, Fabien]

It is difficult to help you without knowing more detail. Instead of the cif 
files, show us the struct files. Which GGA did you use? Is the B-M fitting for 
cubic or tetragonal, and with respect to which volume is the percentage volume 
change? In this file

https://aip.scitation.org/doi/suppl/10.1063/1.4948636/suppl_file/supplementary_material.pdf

you can see which lattice constant you are supposed to obtain for cubic Sn.



From: Wien  on behalf of shamik 
chakrabarti 
Sent: Thursday, February 6, 2020 1:47 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Volume optimization of Sn

Dear Wien2k users,

 I have tried to optimize the volume of Sn using both 
tetragonal & cubic structure as depicted in two cif files attached herewith. 
However, in both the cases I have found that energy minima is not achieved even 
after 30-40 % increase of volume. I am using GGA for optimization of the 
volume. Also, I have tried with both nonmagnetic & spin polarized cases & got 
the same result!

Am I doing something wrong? or the structure is wrong? I am sending the B-M 
fitting of volume optimization curve herewith this mail too.

Any response is eagerly awaited.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] Volume optimization of Sn

[shamik chakrabarti]

Dear Wien2k users,

 I have tried to optimize the volume of Sn using both
tetragonal & cubic structure as depicted in two cif files attached
herewith. However, in both the cases I have found that energy minima is not
achieved even after 30-40 % increase of volume. I am using GGA for
optimization of the volume. Also, I have tried with both nonmagnetic & spin
polarized cases & got the same result!

Am I doing something wrong? or the structure is wrong? I am sending the B-M
fitting of volume optimization curve herewith this mail too.

Any response is eagerly awaited.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


Sn_mp-84_symmetrized.cif
Description: Binary data


Sn_mp-117_symmetrized.cif
Description: Binary data


Sn OPT.docx
Description: MS-Word 2007 document
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Re: [Wien] Volume optimization

[Ali Baghizhadeh]

Thank you Prof. Blaha

It takes a bit of time, but at least I will understand either shrinkage or 
expansion of lattice is more energetically favorable.

Best regards

Ali


From: Wien  on behalf of Peter Blaha 

Sent: 04 February 2020 15:20:20
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Volume optimization

I'd guess you have experimental "a" lattice constants and in epitaxial
growth you want to optimize  "c"  ??? Otherwise it does not work for
hexagonal symmetry.

It is a very difficult task: You have to edit case.struct yourself and
change c, run a scf cycle and save.
Make another change and run another scf cycle.

Compare the energies and calculate yourself the optimal "c".

There is no "click + core-dump" button for a 1D optimization.

On 2/4/20 12:18 PM, Ali Baghizhadeh wrote:
> Dear Wien2k users
>
> I am working on a hexagonal structure of YMnO3 epitaxial thin film. I
> have experimental c-constant for different substrates, and I like to
> estimate a-constant from DFT (assuming a unit cell similar to bulk one).
> Looking at Optimize option, I could not figure out how to fix “c” and
> relax “a”. Seems I can either optimize volume or c/a ratio or both, not
> c or a alone. Is there any way to proceed with this calculation? Would
> it be more rational if I relax atomic positions first, with experimental
> c-constant and theoretical a-constant?
>
> Thank you in advance
>
> Ali
>
>
> ___
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>

--

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Volume optimization

[Peter Blaha]

I'd guess you have experimental "a" lattice constants and in epitaxial 
growth you want to optimize  "c"  ??? Otherwise it does not work for 
hexagonal symmetry.


It is a very difficult task: You have to edit case.struct yourself and 
change c, run a scf cycle and save.

Make another change and run another scf cycle.

Compare the energies and calculate yourself the optimal "c".

There is no "click + core-dump" button for a 1D optimization.

On 2/4/20 12:18 PM, Ali Baghizhadeh wrote:

Dear Wien2k users

I am working on a hexagonal structure of YMnO3 epitaxial thin film. I 
have experimental c-constant for different substrates, and I like to 
estimate a-constant from DFT (assuming a unit cell similar to bulk one). 
Looking at Optimize option, I could not figure out how to fix “c” and 
relax “a”. Seems I can either optimize volume or c/a ratio or both, not 
c or a alone. Is there any way to proceed with this calculation? Would 
it be more rational if I relax atomic positions first, with experimental 
c-constant and theoretical a-constant?


Thank you in advance

Ali


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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[Wien] Volume optimization

[Ali Baghizhadeh]

Dear Wien2k users

I am working on a hexagonal structure of YMnO3 epitaxial thin film. I have 
experimental c-constant for different substrates, and I like to estimate 
a-constant from DFT (assuming a unit cell similar to bulk one). Looking at 
Optimize option, I could not figure out how to fix "c" and relax "a". Seems I 
can either optimize volume or c/a ratio or both, not c or a alone. Is there any 
way to proceed with this calculation? Would it be more rational if I relax 
atomic positions first, with experimental c-constant and theoretical a-constant?

Thank you in advance
Ali

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Re: [Wien] Volume optimization

[Tomas Kana]

Dear Prasad Yasena, 
By the way, you should also save your 
calculations using the save_lapw command 
after  runsp_lapw  -p -ec 0.1 -cc 0.0001 -so 
Then comes the keyword 
end
Tomas Kana 

-- Původní e-mail --

Od: prasad jayasena 

Komu: A Mailing list for WIEN2k users 

Datum: 9. 11. 2019 0:16:32

Předmět: Re: [Wien] Volume optimization


Dear Dr. Gerhad

I am not good at programing. So I am not sure whether what I have tried is what 
you have said. I copied the optimize.job below. But it did not work. 


for each i ( \
case___-5.00  \
case___-4.00  \
case___-3.00  \
case___-2.00  \
case___-1.00  \
case0.00  \
case1.00  \
casel2.00  \
case3.00  \
case4.00  \
case5.00  \
 )
  
 rm case.struct  # NFS-bug
 cp  ${i}.struct case.struct
 
  
 # Please uncomment and adapt any of the lines below according to your needs 
 # if you have a previous optimize-run:
   #  cp  ${i}_default.clmsum case.clmsum
# cp  ${i}_default.clmup case.clmup
# cp  ${i}_default.clmdn case.clmdn
 # if you want to start with dstart:
 #x dstart  -p 
 #x dstart -up  -p 
 #x dstart -dn  -p 
 # recommended default method: use charge extrapolation
 clmextrapol_lapw
 if (-e case.clmup &&  ! -z case.clmup) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif
  
 # modify the run_lapw command below
 # (parallel, convergence, iter.diag, MSR1a minimization,...)  or
 # comment the run_lapw line and activate spinpolarization
  
 x symmetso
 cp  ${i}.struct_so case.struct


 cp  ${i}_default.clmsum_so case.clmsum
 cp  ${i}_default.clmup_so case.clmup
 cp  ${i}_default.clmdn_so case.clmdn


   runsp_lapw  -p -ec 0.1 -cc 0.0001 -so



If it is possible could you please let me know what is wrong with this script. 
Thank you
Prasad







On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard 
 wrote:




Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once 

in case of spin polarization you have to check that the structures andclm and 
other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
      x symmetso # -c 
      cp case.struct_so case.struct
      cp caseclm_so ...
      ...
      runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
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--
Professor Laurence Marks
Department of Materials Scienc

Re: [Wien] Volume optimization

[Tomas Kana]

Dear Prasad Jayasena
I think you have forgotten to add 
the keyword 
end
at the end of the script. 
Tomas 

 Re: [Wien] Volume optimization


Dear Dr. Gerhad

I am not good at programing. So I am not sure whether what I have tried is what 
you have said. I copied the optimize.job below. But it did not work. 


for each i ( \
case___-5.00  \
case___-4.00  \
case___-3.00  \
case___-2.00  \
case___-1.00  \
case0.00  \
case1.00  \
casel2.00  \
case3.00  \
case4.00  \
case5.00  \
 )
  
 rm case.struct  # NFS-bug
 cp  ${i}.struct case.struct
 
  
 # Please uncomment and adapt any of the lines below according to your needs 
 # if you have a previous optimize-run:
   #  cp  ${i}_default.clmsum case.clmsum
# cp  ${i}_default.clmup case.clmup
# cp  ${i}_default.clmdn case.clmdn
 # if you want to start with dstart:
 #x dstart  -p 
 #x dstart -up  -p 
 #x dstart -dn  -p 
 # recommended default method: use charge extrapolation
 clmextrapol_lapw
 if (-e case.clmup &&  ! -z case.clmup) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif
  
 # modify the run_lapw command below
 # (parallel, convergence, iter.diag, MSR1a minimization,...)  or
 # comment the run_lapw line and activate spinpolarization
  
 x symmetso
 cp  ${i}.struct_so case.struct


 cp  ${i}_default.clmsum_so case.clmsum
 cp  ${i}_default.clmup_so case.clmup
 cp  ${i}_default.clmdn_so case.clmdn


   runsp_lapw  -p -ec 0.1 -cc 0.0001 -so



If it is possible could you please let me know what is wrong with this script. 
Thank you
Prasad







On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard 
 wrote:




Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once 

in case of spin polarization you have to check that the structures andclm and 
other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
      x symmetso # -c 
      cp case.struct_so case.struct
      cp caseclm_so ...
      ...
      runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst

Re: [Wien] Volume optimization

[Badis Bennecer]

Dear Gerhard

Forget about the mail sent before this one. It was send by error.

All the best


Prof. B. Bennecer
Physics Laboratory of Guelma
Faculty of Mathematics and Computing and Material Sciences
University 8 Mai 1945 Guelma
PO Box 401
Guelma 24000
Algeria




From: Wien  on behalf of Fecher, 
Gerhard 
Sent: Wednesday, November 6, 2019 5:19 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Volume optimization

Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once

in case of spin polarization you have to check that the structures andclm and 
other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
  x symmetso # -c
  cp case.struct_so case.struct
  cp caseclm_so ...
  ...
  runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
___
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/<http://www.numis.northwestern.edu<http://www.numis.northwestern.edu/>>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>>
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi
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Re: [Wien] Volume optimization

[prasad jayasena]

 
Dear Dr. Gerhad

I am not good at programing. So I am not sure whether what I have tried is what 
you have said. I copied the optimize.job below. But it did not work. 


for each i ( \
 case___-5.00 \
 case___-4.00 \
 case___-3.00 \
 case___-2.00 \
 case___-1.00 \
 case0.00 \
 case1.00 \
 casel2.00 \
 case3.00 \
 case4.00 \
 case5.00 \
 )
 
 rm case.struct # NFS-bug
 cp ${i}.struct case.struct
 
 
 # Please uncomment and adapt any of the lines below according to your needs 
 # if you have a previous optimize-run:
 # cp ${i}_default.clmsum case.clmsum
 # cp ${i}_default.clmup case.clmup
 # cp ${i}_default.clmdn case.clmdn
 # if you want to start with dstart:
 # x dstart -p 
 # x dstart -up -p 
 # x dstart -dn -p 
 # recommended default method: use charge extrapolation
 clmextrapol_lapw
 if (-e case.clmup && ! -z case.clmup) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif
 
 # modify the run_lapw command below
 # (parallel, convergence, iter.diag, MSR1a minimization,...) or
 # comment the run_lapw line and activate spinpolarization
 
 x symmetso
 cp ${i}.struct_so case.struct


 cp ${i}_default.clmsum_so case.clmsum
 cp ${i}_default.clmup_so case.clmup
 cp ${i}_default.clmdn_so case.clmdn


 runsp_lapw -p -ec 0.1 -cc 0.0001 -so



If it is possible could you please let me know what is wrong with this script. 
Thank you
Prasad





 On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard 
 wrote:  
 
 Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once 

in case of spin polarization you have to check that the structures andclm and 
other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
      x symmetso # -c 
      cp case.struct_so case.struct
      cp caseclm_so ...
      ...
      runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
___
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi
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Re: [Wien] Volume optimization

[prasad jayasena]

 Thank you Dr. Gerhard and Marks

I am waiting for your file and meanwhile I will try your procedure.

With regards 
Prasad
 On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard 
 wrote:  
 
 Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once 

in case of spin polarization you have to check that the structures andclm and 
other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
      x symmetso # -c 
      cp case.struct_so case.struct
      cp caseclm_so ...
      ...
      runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
___
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi
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Re: [Wien] Volume optimization

[Fecher, Gerhard]

Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once 

in case of spin polarization you have to check that the structures andclm and 
other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
  x symmetso # -c 
  cp case.struct_so case.struct
  cp caseclm_so ...
  ...
  runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
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Re: [Wien] Volume optimization

[Laurence Marks]

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
wrote:

> Dear wien2k community
>
> Is it possible to do a volume optimization with SOC added? I tried adding
> -so in the optimize.job , but it crashed.
>
> Thank you
>
> Prasad
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>


-- 
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Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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[Wien] Volume optimization

[prasad jayasena]

Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
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Re: [Wien] Volume optimization to monoclinic structure

[Gavin Abo]

Sorry, I didn't check the output of "parabolfit_lapw -h".  After 
generating "case.ene" and "case.latparam" with parabolfit_lapw, WIEN2k's 
non-linear least squares fitting tool "x eosfit6" is used.  I think you 
are right, that gnuplot's non linear fitting tool could be used instead 
of eosfit6 on the data in the files. Also, Origin's Nonlinear Curve 
Fitting [ https://www.originlab.com/doc/Origin-Help/Nonlinear-Curve-Fit 
], Matlab's Nonlinear Least Squares [ 
https://www.mathworks.com/help/optim/nonlinear-least-squares-curve-fitting.html 
], or another nonlinear data fitting program would likely work too.  
Though, eosfit6 should be working, while the other tools may take some 
additional effort to read, format, and/or fit the data.


username@computername:~/wiendata/TiC$ parabolfit_lapw -h
parabolfit_lapw is an interface for fitting E vs. 2-4-dim lattice 
parameters

by a non-linear least squares fit (eosfit6) using PORT routines.
Once you have several scf calculations at different volumes (usually 
generated

with "optimize.job") it generates the required "TiC.ene" and "TiC.latparam"

parabolfit_lapw [ -t 2/3/4 ]  [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] [-a/b/g]

-a/b/g allows to specify alpha,beta or gamma in 4D fit.

On 5/8/2018 7:34 AM, Víctor Luaña Cabal wrote:

On Tue, May 08, 2018 at 06:22:25AM -0600, Gavin Abo wrote:

Currently, I believe parabolfit_lapw is the best way available at this
time.  I'm not currently aware of any better fitting methods. If you
find a better way, feel free to share.

I don't even know parabolfit_lapw, but I ever try the simplest tool
available, and the non linear fitting tool of gnuplot works for almost
anything. You create first a data file

# comment
# data description
# var1   var2   var3  function
#   a  b  c   E
   1.234  1.342  1.785  -764.456
.

then create in gnuplot the mathematical description of the f(v1,v2,v3)
and then, ggain in gnuplot
E(V,k1,k2,k3) = ..

fit f(x,y,z) 'datafile' using ($1*$2*$3):4 via  k1,k2,k3

whithin gnuplot a 'help fit' will provide you a detailed description
and examples.

It will not be the best method but an all-purpose tool.

Best regards,
  Víctor Luaña
--
 .  ."Never let your sense of morals prevent you from
/ `' \   doing what is right."
   /(o)(o)\  -- Salvor Hardin, "Foundation"
  /`. \/ .'\
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
  \/`'`'`'\/   shortly before dying)
==(((==)))===+===
! Dr.Víctor Luaña, in silico chemist & prof. ! A person is slave of his words
! Departamento de Química Física y Analítica ! and owner of his silences.
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:    ! What has been seen cannot
! phone: +34-984080927fax: +34-985103125 ! be unseen, ¿are you sure?
++
  GroupPage: 
  Articles:  
  git-hub:   
  ORCID: -0003-4585-4627; RID: H-2045-2015

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Re: [Wien] Volume optimization to monoclinic structure

[Víctor Luaña Cabal]

On Tue, May 08, 2018 at 06:22:25AM -0600, Gavin Abo wrote:
> Currently, I believe parabolfit_lapw is the best way available at this  
> time.  I'm not currently aware of any better fitting methods. If you  
> find a better way, feel free to share.

I don't even know parabolfit_lapw, but I ever try the simplest tool
available, and the non linear fitting tool of gnuplot works for almost
anything. You create first a data file

# comment
# data description
# var1   var2   var3  function
#   a  b  c   E
  1.234  1.342  1.785  -764.456
.

then create in gnuplot the mathematical description of the f(v1,v2,v3)
and then, ggain in gnuplot
E(V,k1,k2,k3) = ..

fit f(x,y,z) 'datafile' using ($1*$2*$3):4 via  k1,k2,k3

whithin gnuplot a 'help fit' will provide you a detailed description
and examples.

It will not be the best method but an all-purpose tool.

Best regards,
 Víctor Luaña
--
.  ."Never let your sense of morals prevent you from
   / `' \   doing what is right." 
  /(o)(o)\  -- Salvor Hardin, "Foundation"
 /`. \/ .'\  
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===+===
! Dr.Víctor Luaña, in silico chemist & prof. ! A person is slave of his words
! Departamento de Química Física y Analítica ! and owner of his silences.
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:    ! What has been seen cannot
! phone: +34-984080927fax: +34-985103125 ! be unseen, ¿are you sure?
++
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015
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Re: [Wien] Volume optimization to monoclinic structure

[Gavin Abo]

I use WIEN2k 17.1.  I try to keep it patched with fixes reported in the 
mailing list [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html 
].  I don't use 13.1 anymore.  That is because version 13.1 likely has 
some of the same bugs that were found and fixed in 14.1, 14.2, 16.1, and 
17.1 [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].


That new parabolfit_lapw file might work in 13.1.  However, if you 
encounter a problem and it doesn't work, then you would be forced to 
upgrade to WIEN2k 17.1 to be able to use it.


Currently, I believe parabolfit_lapw is the best way available at this 
time.  I'm not currently aware of any better fitting methods. If you 
find a better way, feel free to share.


On 5/8/2018 2:33 AM, Victor Zenou wrote:

Gavin, thanks for your answer
Unfortunally I'm using WIEN2k 13.1 version.
I can check energy of each case.scf file.
Isn't there another smarter way to do that fitting?
Thanks, Victor

2018-05-06 16:50 GMT+03:00 Gavin Abo >:


I haven't really used parabolfit_lapw, but I believe you can use
it for that.

However, you may want to use the improved WIEN2k 17.1
parabolfit_lapw script:

[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16799.html

[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16798.html


Or instead of trying to get parabolfit_lapw from [1] by doing a
copy and then a paste into a file, there is a WIEN2k 17.1
parabolfit_lapw.patch at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1



On 5/6/2018 7:16 AM, Victor Zenou wrote:


Hi
I'm trying to do volume optimization to monoclinic structure via
option 7 ((4x4x4x4)=256; before that I did Volume optimization
using constant c/b/a, while also checking few unique angles).
I got case*.SCF, case*.strcu and case*.sum files, while *=1 to 256.
It is not clear how to check the results, simply check one by one
or use parabolfit_lapw.
Thanks, Victor


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Re: [Wien] Volume optimization to monoclinic structure

[Victor Zenou]

Gavin, thanks for your answer
Unfortunally I'm using WIEN2k 13.1 version.
I can check energy of each case.scf file.
Isn't there another smarter way to do that fitting?
Thanks, Victor

2018-05-06 16:50 GMT+03:00 Gavin Abo :

> I haven't really used parabolfit_lapw, but I believe you can use it for
> that.
> However, you may want to use the improved WIEN2k 17.1 parabolfit_lapw
> script:
>
> [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg16799.html
> [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg16798.html
>
> Or instead of trying to get parabolfit_lapw from [1] by doing a copy and
> then a paste into a file, there is a WIEN2k 17.1 parabolfit_lapw.patch at:
>
> https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1
>
>
> On 5/6/2018 7:16 AM, Victor Zenou wrote:
>
>
> Hi
> I'm trying to do volume optimization to monoclinic structure via option 7
> ((4x4x4x4)=256; before that I did Volume optimization using constant c/b/a,
> while also checking few unique angles).
> I got case*.SCF, case*.strcu and case*.sum files, while *=1 to 256.
> It is not clear how to check the results, simply check one by one or use
> parabolfit_lapw.
> Thanks, Victor
>
>
>
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> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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Re: [Wien] Volume optimization to monoclinic structure

[Gavin Abo]

I haven't really used parabolfit_lapw, but I believe you can use it for 
that.


However, you may want to use the improved WIEN2k 17.1 parabolfit_lapw 
script:


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16799.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16798.html


Or instead of trying to get parabolfit_lapw from [1] by doing a copy and 
then a paste into a file, there is a WIEN2k 17.1 parabolfit_lapw.patch at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1

On 5/6/2018 7:16 AM, Victor Zenou wrote:


Hi
I'm trying to do volume optimization to monoclinic structure via 
option 7 ((4x4x4x4)=256; before that I did Volume optimization using 
constant c/b/a, while also checking few unique angles).

I got case*.SCF, case*.strcu and case*.sum files, while *=1 to 256.
It is not clear how to check the results, simply check one by one or 
use parabolfit_lapw.

Thanks, Victor


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[Wien] Volume optimization to monoclinic structure

[Victor Zenou]

Hi
I'm trying to do volume optimization to monoclinic structure via option 7
((4x4x4x4)=256; before that I did Volume optimization using constant c/b/a,
while also checking few unique angles).
I got case*.SCF, case*.strcu and case*.sum files, while *=1 to 256.
It is not clear how to check the results, simply check one by one or use
parabolfit_lapw.
Thanks, Victor
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Re: [Wien] Volume optimization Calculation stopped at its very first cycle

[shamik chakrabarti]

Dear Gerhard and Lyudmila,

  Thank you for your responses. I didn't set up the
case.indm file while put the -dm switch on in runsp_lapw. Now its running
fine. Thank you once again.

with regards,

On Wed, Jan 11, 2017 at 1:44 PM, Fecher, Gerhard <fec...@uni-mainz.de>
wrote:

> you have only 8 symmetry operations, I would expect 16 !
>
> how much did you reduce the rmt's and what is the nearest neighbour
> distance for the structure with smallest volume
> is the struct file the original one ?
>
> any warnings during initialisation ?
> did you run a scf cycle for the structure ? Does it run without errors
>
> you don't give enough information
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik
> chakrabarti [shamik...@gmail.com]
> Gesendet: Mittwoch, 11. Januar 2017 08:33
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Volume optimization Calculation stopped at its very first
> cycle
>
> Dear wien2k users,
>
>I am trying to run volume optimization (by
> keeping a:b:c = constant) for a cubic cell. However, at its very first
> cycle it shows an error;
> " error: command   /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw2 uplapw2.def
>  failed". I am sending the struct file herewith this mail.
>
> Any response in this regard will be helpful for us.
>
> Thanking you,
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Associate
> Electroceramics Lab
> Dept. of Metallurgical & Materials Engineering
> IIT Kharagpur
> Kharagpur 721302
> INDIA
> ___
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> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] Volume optimization Calculation stopped at its very first cycle

[Fecher, Gerhard]

you have only 8 symmetry operations, I would expect 16 !

how much did you reduce the rmt's and what is the nearest neighbour distance 
for the structure with smallest volume
is the struct file the original one ? 

any warnings during initialisation ?
did you run a scf cycle for the structure ? Does it run without errors 

you don't give enough information 

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik 
chakrabarti [shamik...@gmail.com]
Gesendet: Mittwoch, 11. Januar 2017 08:33
An: A Mailing list for WIEN2k users
Betreff: [Wien] Volume optimization Calculation stopped at its very first cycle

Dear wien2k users,

   I am trying to run volume optimization (by keeping 
a:b:c = constant) for a cubic cell. However, at its very first cycle it shows 
an error;
" error: command   /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw2 uplapw2.def   
failed". I am sending the struct file herewith this mail.

Any response in this regard will be helpful for us.

Thanking you,

with regards,

--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] volume optimization

[tran]

Hi,

The volume is the one of the primitive cell, while the lattice
constant is for the conventional unit cell. For FCC, the conventional
cell is four times bigger than the primitive cell.

FT

On Wednesday 2016-12-14 13:25, Rajneesh Chaurasiya wrote:


Date: Wed, 14 Dec 2016 13:25:10
From: Rajneesh Chaurasiya <rajnano2...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: Wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] volume optimization

Dear All,

My system is face centered cubic Fm-3m and .ps attached through this mail

thank you

On Tue, Dec 13, 2016 at 5:00 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com>
wrote:
 Dear all.
I have optimised the cubic structure by calculating the total energy
with varying the lattice parameter size (%). In the optimised file,
data has been plotted between the total energy and volume of cell. i
found that the optimized lattice parameter is 8.19 angstrom and
corresponding volume of cell is 928.34 (a.u3). now if i change the
lattice parameter from angstrom to atomic unit and calculate the
volume then i found 3702 (a.u3) approx. so i could not find how the
conversion taken place. So can any one suggest what types of
conversion are happened in the background.   

--
Thanks & RegardsRajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803




--
Thanks & RegardsRajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803

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Re: [Wien] volume optimization

[Rajneesh Chaurasiya]

Dear All,

My system is face centered cubic Fm-3m and .ps attached through this mail

thank you

On Tue, Dec 13, 2016 at 5:00 PM, Rajneesh Chaurasiya 
wrote:

> Dear all.
>
> I have optimised the cubic structure by calculating the total energy with
> varying the lattice parameter size (%). In the optimised file, data has
> been plotted between the total energy and volume of cell. i found that the
> optimized lattice parameter is 8.19 angstrom and corresponding volume of
> cell is 928.34 (a.u3). now if i change the lattice parameter from angstrom
> to atomic unit and calculate the volume then i found 3702 (a.u3) approx. so
> i could not find how the conversion taken place. So can any one suggest
> what types of conversion are happened in the background.
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803


403274-4162.ps
Description: PostScript document
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Re: [Wien] volume optimization

[Víctor Luaña Cabal]

On Tue, Dec 13, 2016 at 05:00:01PM +0530, Rajneesh Chaurasiya wrote:
> I have optimised the cubic structure by calculating the total energy with
> varying the lattice parameter size (%). In the optimised file, data has
> been plotted between the total energy and volume of cell. i found that the
> optimized lattice parameter is 8.19 angstrom and corresponding volume of
> cell is 928.34 (a.u3). now if i change the lattice parameter from angstrom
> to atomic unit and calculate the volume then i found 3702 (a.u3) approx. so
> i could not find how the conversion taken place. So can any one suggest
> what types of conversion are happened in the background.

Rajneesh,

1) 3702/928.34 approx 4 (3.9878)
2) The 4 factor agrees with a F structure. The rest is basic crystallography.
3) A cubic structures is not enough information. What cubic? A Pm-3m? A Im-3m?
   A Fm-3m? The three are correct cubic structures (different, of course).

Best,
 Dr. Víctor Luaña
--
.  ."De la cuna a la tumba es una escuela, por eso lo que llamas
   / `' \problemas son lecciones."
  /(o)(o)\   (From the cradle to the grave life is a school, ...)
 /`. \/ .'\  -- Facundo Cabral, Cuna
/   '`'`   \ 
|  \'`'`/  | "When are we ready to learn something? Motivation is the
|  |'`'`|  | Motivation is the most important step in education."
 \/`'`'`'\/  -- adapted from Adam Steltzner, 2016 (ElPaís)
==(((==)))==+===
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:    !
! phone: +34-985-103491  fax: +34-985-103125 !
++
 GroupPage: 
 Articles:  
 git-hub:   

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[Wien] volume optimization

[Rajneesh Chaurasiya]

Dear all.

I have optimised the cubic structure by calculating the total energy with
varying the lattice parameter size (%). In the optimised file, data has
been plotted between the total energy and volume of cell. i found that the
optimized lattice parameter is 8.19 angstrom and corresponding volume of
cell is 928.34 (a.u3). now if i change the lattice parameter from angstrom
to atomic unit and calculate the volume then i found 3702 (a.u3) approx. so
i could not find how the conversion taken place. So can any one suggest
what types of conversion are happened in the background.

-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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Re: [Wien] volume optimization

[tran]

Maybe you could also send the ps file of the curve such that we can see.

On Wed, 26 Aug 2015, osama rana wrote:


Hello ,i m using LDA+U potential for f orbital system..instead of getting curve 
i always get a straight line with some point below it.(it doesnt fit the curve
with BM equation..nevertheless i never get minima..can u tell me which 
parameters i should vary or consider..thanks



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[Wien] volume optimization

[osama rana]

Hello ,i m using LDA+U potential for f orbital system..instead of getting
curve i always get a straight line with some point below it.(it doesnt fit
the curve with BM equation..nevertheless i never get minima..can u tell me
which parameters i should vary or consider..thanks
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Re: [Wien] Volume optimization for a hexagonal structure

[morteza jamal]

The one you obtained from the minimum energy curve+minimum of c/a ratio +volume 
formula .
However i think if you use from 2Doptimize package you can get better results.

With best,
Morteza
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Re: [Wien] volume optimization of hcp type metal

[Peter Blaha]

Why would you want to further decrease RMTs ?

x nntells you that you have plenty of space before spheres would 
overlap.


At your smallest volume you have now a pressure of just -3 GPa, so you 
are close to the minimum.

Just continue using smaller volumes.

On 03/26/2014 03:23 AM, bruce.tian wrote:

Dear all:
Thanks Prof. Blaha for your response! I did what you suggested. But the
problem is still there. I tried to decrease the RMT in StructGen in
w2web by setting reduce RMTs by 30%. More larger values will make the
core electrons leaking. In volume search I used -20% to 3%. Smaller
volume will cause error in calculation. The structure file and
calculated energies are listed bellow.  In StructGen I used 1
unequavalent atom and two positions. There is no error reported in
calculation.

NMhcpNi-6
H   LATTICE,NONEQUIV.ATOMS:  1
MODE OF CALC=RELA unit=ang
   5.059270  5.059270  8.288348 90.00 90.00120.00
ATOM  -1: X=0. Y=0.6667 Z=0.7500
   MULT= 2  ISPLIT= 4
   -1: X=0.6667 Y=0. Z=0.2500
Ni NPT=  781  R0=0.5000 RMT=1.7400   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
   24  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0-0.0001
  0 0-1 0.
1
-1 1 0-0.0001
-1 0 0 0.
  0 0 1 0.
2
-1 0 0 0.
  0-1 0 0.
  0 0-1 0.
3
-1 1 0-0.0001
  0 1 0 0.
  0 0 1 0.
4
  0-1 0 0.
-1 0 0 0.
  0 0 1 0.
5
  0 1 0 0.
-1 1 0-0.0001
  0 0-1 0.
6
  0-1 0 0.
  1-1 0 0.0001
  0 0 1 0.
7
  0 1 0 0.
  1 0 0 0.
  0 0-1 0.
8
  1-1 0 0.0001
  0-1 0 0.
  0 0-1 0.
9
  1 0 0 0.
  0 1 0 0.
  0 0 1 0.
   10
  1-1 0 0.0001
  1 0 0 0.
  0 0-1 0.
   11
  1 0 0 0.
  1-1 0 0.0001
  0 0 1 0.
   12
  0 1 0 0.
-1 1 0-0.0001
  0 0 1 0.5000
   13
  0-1 0 0.
  1-1 0 0.0001
  0 0-1 0.5000
   14
-1 1 0-0.0001
  0 1 0 0.
  0 0-1 0.5000
   15
-1 0 0 0.
-1 1 0-0.0001
  0 0 1 0.5000
   16
  0 1 0 0.
  1 0 0 0.
  0 0 1 0.5000
   17
  0-1 0 0.
-1 0 0 0.
  0 0-1 0.5000
   18
  1-1 0 0.0001
  0-1 0 0.
  0 0 1 0.5000
   19
  1 0 0 0.
  0 1 0 0.
  0 0-1 0.5000
   20
-1 1 0-0.0001
-1 0 0 0.
  0 0-1 0.5000
   21
-1 0 0 0.
  0-1 0 0.
  0 0 1 0.5000
   22
  1-1 0 0.0001
  1 0 0 0.
  0 0 1 0.5000
   23
  1 0 0 0.
  1-1 0 0.0001
  0 0-1 0.5000
   24


Equation of state: EOS2 (PRB52,8064)info   7
  a,b,c,d -6054.753720  -428.329295  2151.094721
-3607.383690
  V0,B(GPa),BP,E0NaNNaNNaN

  Equation of state: Murnaghaninfo   5
  E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6
  Pressure=B/BP*((V0/V)**BP -1)
  V0,B(GPa),BP,E0 41942.4452-8.0968-0.3709
-6066.576702
  vol   energy de(EOS2)  de(Murnaghan)
Pressure(GPa)
  151.6198-6083.219846-0.000408 0.000558-19.117
  142.7010-6083.226930 0.000115-0.003972-19.177
  173.0250-6083.192747-0.000502 0.001188-18.981
  167.6737-6083.201851 0.000263 0.003379-19.014
  162.3224-6083.209345 0.000487 0.003947-19.047
  178.3763-6083.183679-0.000168-0.000978-18.948
  183.7276-6083.173611 0.000212-0.004155-18.916
   Sigma:  0.000340 0.002993

  Equation of state: Birch-Murnaghaninfo   7
  E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP +
(eta**2-1)**2*(6-4*eta**2)]
 -- eta = (V0/V)**(1/3)
  Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])
  V0,B(GPa),BP,E0220684.5007-0. 3.9901
-6082.514657
  vol   energy de(Birch-Murnaghan)  Pressure(GPa)
  151.6198-6083.219846-0.001343  -12.912
  142.7010-6083.226930 0.000568   -3.503
  173.0250-6083.192747 0.77  -24.292
  167.6737-6083.201851 0.000654  -22.479
  162.3224-6083.209345 0.000384  -20.079
  178.3763-6083.183679 0.000107  -25.634
  183.7276-6083.173611-0.000446  -26.596
   Sigma:  0.000646



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Re: [Wien] volume optimization of hcp type metal

[Lyudmila Dobysheva]

 On 26.03.2014 06:23, bruce.tian wrote: 
More larger values will make the core electrons leaking. Larger values of Rmt 
decrease the core electrons leakage. 

Smaller volume will cause error in calculation. What error? 
NMhcpNi-6 
H   LATTICE,NONEQUIV.ATOMS:  1 
MODE OF CALC=RELA unit=ang 
   5.059270  5.059270  8.288348 90.00 90.00120.00 
ATOM  -1: X=0. Y=0.6667 Z=0.7500 
   MULT= 2  ISPLIT= 4 
   -1: X=0.6667 Y=0. Z=0.2500 
Ni NPT=  781  R0=0.5000 RMT=    1.7400   Z: 28.0 The file looks 
like a slightly distorted fcc Ni with lattice parameter 0.379 nm. Usual fcc Ni 
has 0.352 nm. So, when you further reduce the parameters a, b anc c for 7-8 %, 
you'll have the minimum. The Rmt could be taken larger. 

Best wishes 
  Lyudmila Dobysheva 
-- 
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 
426001 Izhevsk, ul.Kirova 132 
RUSSIA 
-- 
Tel.:7(3412) 218988(office), 722529(Fax) 
E-mail:  l...@ftiudm.ru ,  lyuk...@mail.ru (office) 
     lyuk...@gmail.com (home) 
Skype:  lyuka17 (home), lyuka18 (office) 
http://fti.udm.ru/content/view/25/103/lang,english/
--

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[Wien] volume optimization of hcp type metal

[bruce.tian]

Dear all:
Thanks Prof. Blaha for your response! I did what you suggested. But the
problem is still there. I tried to decrease the RMT in StructGen in w2web
by setting reduce RMTs by 30%. More larger values will make the core
electrons leaking. In volume search I used -20% to 3%. Smaller volume will
cause error in calculation. The structure file and calculated energies are
listed bellow.  In StructGen I used 1 unequavalent atom and two positions.
There is no error reported in calculation.

NMhcpNi-6

H   LATTICE,NONEQUIV.ATOMS:
1
MODE OF CALC=RELA
unit=ang
  5.059270  5.059270  8.288348 90.00 90.00120.00
ATOM  -1: X=0. Y=0.6667
Z=0.7500
  MULT= 2  ISPLIT=
4
  -1: X=0.6667 Y=0.
Z=0.2500
Ni NPT=  781  R0=0.5000 RMT=1.7400   Z:
28.0
LOCAL ROT MATRIX:1.000 0.000
0.000
 0.000 1.000
0.000
 0.000 0.000
1.000
  24  NUMBER OF SYMMETRY
OPERATIONS
-1 0 0
0.
-1 1
0-0.0001
 0 0-1
0.

1
-1 1
0-0.0001
-1 0 0
0.
 0 0 1
0.

2
-1 0 0
0.
 0-1 0
0.
 0 0-1
0.

3
-1 1
0-0.0001
 0 1 0
0.
 0 0 1
0.

4
 0-1 0
0.
-1 0 0
0.
 0 0 1
0.

5
 0 1 0
0.
-1 1
0-0.0001
 0 0-1
0.

6
 0-1 0
0.
 1-1 0
0.0001
 0 0 1
0.

7
 0 1 0
0.
 1 0 0
0.
 0 0-1
0.

8
 1-1 0
0.0001
 0-1 0
0.
 0 0-1
0.

9
 1 0 0
0.
 0 1 0
0.
 0 0 1
0.

10
 1-1 0
0.0001
 1 0 0
0.
 0 0-1
0.

11
 1 0 0
0.
 1-1 0
0.0001
 0 0 1
0.

12
 0 1 0
0.
-1 1
0-0.0001
 0 0 1
0.5000

13
 0-1 0
0.
 1-1 0
0.0001
 0 0-1
0.5000

14
-1 1
0-0.0001
 0 1 0
0.
 0 0-1
0.5000

15
-1 0 0
0.
-1 1
0-0.0001
 0 0 1
0.5000

16
 0 1 0
0.
 1 0 0
0.
 0 0 1
0.5000

17
 0-1 0
0.
-1 0 0
0.
 0 0-1
0.5000

18
 1-1 0
0.0001
 0-1 0
0.
 0 0 1
0.5000

19
 1 0 0
0.
 0 1 0
0.
 0 0-1
0.5000

20
-1 1
0-0.0001
-1 0 0
0.
 0 0-1
0.5000

21
-1 0 0
0.
 0-1 0
0.
 0 0 1
0.5000

22
 1-1 0
0.0001
 1 0 0
0.
 0 0 1
0.5000

23
 1 0 0
0.
 1-1 0
0.0001
 0 0-1
0.5000

24


Equation of state: EOS2 (PRB52,8064)info   7
 a,b,c,d -6054.753720  -428.329295  2151.094721 -3607.383690
 V0,B(GPa),BP,E0NaNNaNNaN

 Equation of state: Murnaghaninfo   5
 E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6
 Pressure=B/BP*((V0/V)**BP -1)
 V0,B(GPa),BP,E0 41942.4452-8.0968-0.3709
-6066.576702
 vol   energy de(EOS2)  de(Murnaghan)  Pressure(GPa)
 151.6198-6083.219846-0.000408 0.000558-19.117
 142.7010-6083.226930 0.000115-0.003972-19.177
 173.0250-6083.192747-0.000502 0.001188-18.981
 167.6737-6083.201851 0.000263 0.003379-19.014
 162.3224-6083.209345 0.000487 0.003947-19.047
 178.3763-6083.183679-0.000168-0.000978-18.948
 183.7276-6083.173611 0.000212-0.004155-18.916
  Sigma:  0.000340 0.002993

 Equation of state: Birch-Murnaghaninfo   7
 E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP +
(eta**2-1)**2*(6-4*eta**2)]
-- eta = (V0/V)**(1/3)
 Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])
 V0,B(GPa),BP,E0220684.5007-0. 3.9901
-6082.514657
 vol   energy de(Birch-Murnaghan)  Pressure(GPa)
 151.6198-6083.219846-0.001343  -12.912
 142.7010-6083.226930 0.000568   -3.503
 173.0250-6083.192747 0.77  -24.292
 167.6737-6083.201851 0.000654  -22.479
 162.3224-6083.209345 0.000384  -20.079
 178.3763-6083.183679 0.000107  -25.634
 183.7276-6083.173611-0.000446  -26.596
  Sigma:  0.000646
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[Wien] volume optimization

[Zsolt Rak]

Dear wien2k users,

I am calculating the properties of several f-electron compounds. I would
like to ask the users' opinion about the volume optimization in an f- or
d-electron system: which way is better (or physically justified), with
LDA/GGA or with LDA+U/GGA+U? In my opinion, the LDA+U/GGA+U techniques were
developed to correct band energies of localized states, so there is no
fundamental physical reason to use LDA+U/GGA+U methods for volume
optimization. However, we observe a change in the lattice parameters when
we go from LDA/GGA to LDA+U/GGA+U. Also, from a brief search of the
literature we found that, in many cases, people tune the Hubbard-U
parameter to reproduce the experimental lattice constants.
I would appreciate further thoughts and insights into this issue.

Thank you,
Zs
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[Wien] volume optimization

[Laurence Marks]

My two cents. Both LDA+U and GGA+U are wrong. That said, for f-/d- systems
they are often better than LDA/GGA for some properties. The question you
should ask yourself is what property are you trying to measure/predict, and
what a-priori information (reference state) do you have that can be used?

For instance, if I want to calculate a surface energy then I would tune the
U to give the most accurate bulk energy treating this as my a-priori
information; similarly if I wanted to calculate the elastic behavior of a
defect I would tune to the bulk elastic constants. In my opinion this is
the only justifiable approach.

On Fri, Mar 1, 2013 at 12:47 PM, Zsolt Rak zsolt.rak at gmail.com wrote:

  Dear wien2k users,

 I am calculating the properties of several f-electron compounds. I would
 like to ask the users' opinion about the volume optimization in an f- or
 d-electron system: which way is better (or physically justified), with
 LDA/GGA or with LDA+U/GGA+U? In my opinion, the LDA+U/GGA+U techniques were
 developed to correct band energies of localized states, so there is no
 fundamental physical reason to use LDA+U/GGA+U methods for volume
 optimization. However, we observe a change in the lattice parameters when
 we go from LDA/GGA to LDA+U/GGA+U. Also, from a brief search of the
 literature we found that, in many cases, people tune the Hubbard-U
 parameter to reproduce the experimental lattice constants.
 I would appreciate further thoughts and insights into this issue.

 Thank you,
 Zs




-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
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[Wien] volume optimization

[Zsolt Rak]

I want to calculate the most accurate bulk energy and the a-priori
information I have are the atomic positions.



On Fri, Mar 1, 2013 at 1:59 PM, Laurence Marks L-marks at 
northwestern.eduwrote:

 My two cents. Both LDA+U and GGA+U are wrong. That said, for f-/d- systems
 they are often better than LDA/GGA for some properties. The question you
 should ask yourself is what property are you trying to measure/predict, and
 what a-priori information (reference state) do you have that can be used?

 For instance, if I want to calculate a surface energy then I would tune
 the U to give the most accurate bulk energy treating this as my a-priori
 information; similarly if I wanted to calculate the elastic behavior of a
 defect I would tune to the bulk elastic constants. In my opinion this is
 the only justifiable approach.


 On Fri, Mar 1, 2013 at 12:47 PM, Zsolt Rak zsolt.rak at gmail.com wrote:

  Dear wien2k users,

 I am calculating the properties of several f-electron compounds. I would
 like to ask the users' opinion about the volume optimization in an f- or
 d-electron system: which way is better (or physically justified), with
 LDA/GGA or with LDA+U/GGA+U? In my opinion, the LDA+U/GGA+U techniques were
 developed to correct band energies of localized states, so there is no
 fundamental physical reason to use LDA+U/GGA+U methods for volume
 optimization. However, we observe a change in the lattice parameters when
 we go from LDA/GGA to LDA+U/GGA+U. Also, from a brief search of the
 literature we found that, in many cases, people tune the Hubbard-U
 parameter to reproduce the experimental lattice constants.
 I would appreciate further thoughts and insights into this issue.

 Thank you,
 Zs




 --
 Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.edu 1-847-491-3996
 Research is to see what everybody else has seen, and to think what nobody
 else has thought
 Albert Szent-Gyorgi

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[Wien] volume optimization

[Zsolt Rak]

Let's suppose that the atomic positions (and lattice constants) are the
only information that I have. Is it physically justified to use LDA+U/GGA+U
to optimize the volume? or to tune the U value to reproduce the
experimental lattice constants? Also, is the DFT+U method based on the
variational principle?

On Fri, Mar 1, 2013 at 2:43 PM, Laurence Marks L-marks at 
northwestern.eduwrote:

 You need more a-priori information than this, for instance the bulk energy
 of related compounds for which a U is relevant. Tuning the U to reproduce
 known data is not by itself spectacular science.

 On Fri, Mar 1, 2013 at 1:24 PM, Zsolt Rak zsolt.rak at gmail.com wrote:

  I want to calculate the most accurate bulk energy and the a-priori
 information I have are the atomic positions.



 On Fri, Mar 1, 2013 at 1:59 PM, Laurence Marks L-marks at 
 northwestern.eduwrote:

 My two cents. Both LDA+U and GGA+U are wrong. That said, for f-/d-
 systems they are often better than LDA/GGA for some properties. The
 question you should ask yourself is what property are you trying to
 measure/predict, and what a-priori information (reference state) do you
 have that can be used?

  For instance, if I want to calculate a surface energy then I would
 tune the U to give the most accurate bulk energy treating this as my
 a-priori information; similarly if I wanted to calculate the elastic
 behavior of a defect I would tune to the bulk elastic constants. In my
 opinion this is the only justifiable approach.


 On Fri, Mar 1, 2013 at 12:47 PM, Zsolt Rak zsolt.rak at gmail.com wrote:

 Dear wien2k users,

 I am calculating the properties of several f-electron compounds. I
 would like to ask the users' opinion about the volume optimization in an f-
 or d-electron system: which way is better (or physically justified), with
 LDA/GGA or with LDA+U/GGA+U? In my opinion, the LDA+U/GGA+U techniques were
 developed to correct band energies of localized states, so there is no
 fundamental physical reason to use LDA+U/GGA+U methods for volume
 optimization. However, we observe a change in the lattice parameters when
 we go from LDA/GGA to LDA+U/GGA+U. Also, from a brief search of the
 literature we found that, in many cases, people tune the Hubbard-U
 parameter to reproduce the experimental lattice constants.
 I would appreciate further thoughts and insights into this issue.

 Thank you,
 Zs




   --
 Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.edu 1-847-491-3996
 Research is to see what everybody else has seen, and to think what
 nobody else has thought
 Albert Szent-Gyorgi

 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien





 --
 Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.edu 1-847-491-3996
 Research is to see what everybody else has seen, and to think what nobody
 else has thought
 Albert Szent-Gyorgi

 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


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[Wien] volume optimization

[Rocquefelte]

Dear Colleague,

To simplify the discussion I propose to take the example of NiO.
When you are doing LDA+U or GGA+U, the Hubbard term leads to a 
correction of the chosen energy levels (here 3d(Ni) states). As a 
consequence the interaction (orbital overlap) between 3d(Ni) and 2p(O) 
states is modified. The related chemical bond is thus dependent of the 
Hubbard term you are using. As a consequence, by increasing the U value, 
you increase the ionicity of the Ni-O bond and thus modify the related 
bond length.

To conclude, when I use LDA+U or GGA+U, I always consider a set of 
properties. I choose the Ueff value to reproduce one property and then I 
use this Ueff value to predict the others. For sure it can be 
problematic in some cases but it works quite nicely in general.

Best Regards

Xavier


Le 3/1/2013 7:47 PM, Zsolt Rak a ?crit :
 Dear wien2k users,

 I am calculating the properties of several f-electron compounds. I 
 would like to ask the users' opinion about the volume optimization in 
 an f- or d-electron system: which way is better (or physically 
 justified), with LDA/GGA or with LDA+U/GGA+U? In my opinion, the 
 LDA+U/GGA+U techniques were developed to correct band energies of 
 localized states, so there is no fundamental physical reason to use 
 LDA+U/GGA+U methods for volume optimization. However, we observe a 
 change in the lattice parameters when we go from LDA/GGA to 
 LDA+U/GGA+U. Also, from a brief search of the literature we found 
 that, in many cases, people tune the Hubbard-U parameter to reproduce 
 the experimental lattice constants.
 I would appreciate further thoughts and insights into this issue.

 Thank you,
 Zs


 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] volume optimization

[Laurence Marks]

If all you have are the atomic positions (and lattice constant) then the
only unbiased approach would be to calculate the U, see
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf.

N.B., the DFT+U method is variational for a fixed U, but I don't think it
is variational as a function(al) of U.

On Fri, Mar 1, 2013 at 1:58 PM, Zsolt Rak zsolt.rak at gmail.com wrote:

  Let's suppose that the atomic positions (and lattice constants) are the
 only information that I have. Is it physically justified to use LDA+U/GGA+U
 to optimize the volume? or to tune the U value to reproduce the
 experimental lattice constants? Also, is the DFT+U method based on the
 variational principle?

 On Fri, Mar 1, 2013 at 2:43 PM, Laurence Marks L-marks at 
 northwestern.eduwrote:

 You need more a-priori information than this, for instance the bulk
 energy of related compounds for which a U is relevant. Tuning the U to
 reproduce known data is not by itself spectacular science.

  On Fri, Mar 1, 2013 at 1:24 PM, Zsolt Rak zsolt.rak at gmail.com wrote:

  I want to calculate the most accurate bulk energy and the a-priori
 information I have are the atomic positions.



  On Fri, Mar 1, 2013 at 1:59 PM, Laurence Marks 
 L-marks at northwestern.edu wrote:

  My two cents. Both LDA+U and GGA+U are wrong. That said, for f-/d-
 systems they are often better than LDA/GGA for some properties. The
 question you should ask yourself is what property are you trying to
 measure/predict, and what a-priori information (reference state) do you
 have that can be used?

  For instance, if I want to calculate a surface energy then I would
 tune the U to give the most accurate bulk energy treating this as my
 a-priori information; similarly if I wanted to calculate the elastic
 behavior of a defect I would tune to the bulk elastic constants. In my
 opinion this is the only justifiable approach.


 On Fri, Mar 1, 2013 at 12:47 PM, Zsolt Rak zsolt.rak at gmail.com wrote:

 Dear wien2k users,

 I am calculating the properties of several f-electron compounds. I
 would like to ask the users' opinion about the volume optimization in an 
 f-
 or d-electron system: which way is better (or physically justified), with
 LDA/GGA or with LDA+U/GGA+U? In my opinion, the LDA+U/GGA+U techniques 
 were
 developed to correct band energies of localized states, so there is no
 fundamental physical reason to use LDA+U/GGA+U methods for volume
 optimization. However, we observe a change in the lattice parameters when
 we go from LDA/GGA to LDA+U/GGA+U. Also, from a brief search of the
 literature we found that, in many cases, people tune the Hubbard-U
 parameter to reproduce the experimental lattice constants.
 I would appreciate further thoughts and insights into this issue.

 Thank you,
 Zs




   --
 Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.edu 1-847-491-3996
 Research is to see what everybody else has seen, and to think what
 nobody else has thought
 Albert Szent-Gyorgi

  ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien





  --
 Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.edu 1-847-491-3996
 Research is to see what everybody else has seen, and to think what
 nobody else has thought
 Albert Szent-Gyorgi

 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien





-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
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[Wien] Volume Optimization error

[Muhammad Yaseen]

Please help.
I am using WIEN2K07 compiled with following options

   Current settings:
 O   Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_V
 L   Linker Flags:   $(FOPT) -L/opt/intel/mkl/8.0.1/lib/32
-lpthread
 P   Preprocessor flags   '-DParallel'
 R   R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_ia32 -lmkl_blas95
-lguide -lvml -pthread

Program run fine but I am getting  following error on volume otimization.

Commandline: *x optimize -c*
Program input is: *1 5 -10 -5 0 5 10 *

 
   GENERATES STRUCT-FILES AND optimize.job
 PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:

 [1]  VARY VOLUME with CONSTANT RATIO A:B:C
 [2]  VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices)
 [3]  VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
 [4]  VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)
 [5]  VARY A and C (2D-case) (tetragonal or hexagonal lattice)
 [6]  VARY A, B and C (3D-case) (orthorhombic lattice)
 [7]  VARY A, B, C and Gamma (4D-case) (monoclinic lattice)
 [8]  VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices)

 

 NUMBER OF STRUCTURE CHANGES ?
 PLEASE ENTER VALUE1 (IN %)
forrtl: severe (59): list-directed I/O syntax error, unit -4, file stdin
Image  PCRoutineLineSource
optimize   08093C28  Unknown   Unknown  Unknown
optimize   08093720  Unknown   Unknown  Unknown
optimize   08071CD9  Unknown   Unknown  Unknown
optimize   0804E7EC  Unknown   Unknown  Unknown
optimize   0804EC8F  Unknown   Unknown  Unknown
optimize   0805DA47  Unknown   Unknown  Unknown
optimize   0805D28F  Unknown   Unknown  Unknown
optimize   0804AF44  Unknown   Unknown  Unknown
optimize   0804AB09  Unknown   Unknown  Unknown
optimize   0804A21C  Unknown   Unknown  Unknown
Unknown4E16BF2C  Unknown   Unknown  Unknown
optimize   0804A0D1  Unknown   Unknown  Unknown
0.000u 0.004s 0:00.02 0.0%  0+0k 0+0io 0pf+0w
error: command   /prog/wien2k/optimize optimize.def   failed
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[Wien] Volume Optimization error

[Stefaan Cottenier]

 Program run fine but I am getting  following error on volume otimization.

 Commandline: *x optimize -c*
 Program input is: *1 5 -10 -5 0 5 10 *
(...)
   PLEASE ENTER VALUE1 (IN %)
 forrtl: severe (59): list-directed I/O syntax error, unit -4, file stdin

I bet you typed something as 5% instead of 5. Type the number only, 
without the % symbol.

Stefaan

[Wien] Volume optimization and Struct File

[Judy Cherian]

Hello All,

I am working with the TiC example in the user guide. I run the StructGen
command, the SCF calculations and then do the volume optimization. I notice
that the case.struct file changes after volume optimization, however the
lattice parameter in case.struct file doesn't match up with the optimized
lattice parameter that is given by the .outputeos file.  If we want to
perform further calculations using a volume optimized structure, are we
supposed to use the updated case.struct file that the program creates, or do
we need to manually edit the case.struct file to provide the optimized
lattice parameter given in the .outputeos file?


Judy Cherian

Graduate Student
Florida State University/NHMFL
Tallahassee, FL
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[Wien] Volume Optimization under Constant External Pressure (3 GPa to 30 GPa)

[Gerhard Fecher]

Changing the Volume is the same as changing the hydrostatic pressure, 
therefore, 
the Volume optimization will give you the pressure at a certain Volume,
(take care if you have free parameters for the atom sites, this may lead to 
internal pressure)
you may also check the original papers on the equation of state by Birch , 
Murnaghan and others (just search PRB),
indeed, form the output of the eosfit you may plot the lattice parameter as 
function of pressure.

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ghosh SUDDHASATTWA 
[ssghosh at igcar.gov.in]
Gesendet: Mittwoch, 18. Mai 2011 04:47
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Volume Optimization under Constant External Pressure (3 GPa 
to 30 GPa)

Dear Wien2k users,
Can anybody suggest as to how do we optimize the volume of crystal under 
constant external pressure in Wien2k? I would like to vary the external 
pressure from 3 GPa to 30 GPa. How do we input the pressure in the calculations
Thanks
Suddhasattwa

[Wien] volume optimization

[sandeep chettri]

1. please guide me for the changes i need to make for running spin polarized 
vol opt for Rare eath hexaborides like compounds RB6 in the file 
optimize.job??2 also whether or not the saved case.scf has any effect on the 
vol opt results. ?

--- On Wed, 23/6/10, Peter Blaha pblaha at theochem.tuwien.ac.at wrote:

From: Peter Blaha pbl...@theochem.tuwien.ac.at
Subject: Re: [Wien] volume optimization
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Date: Wednesday, 23 June, 2010, 7:10 PM

Do you have a spin-polarized case and did not modify optimize.job
to change from run_lapw to runsp_lapw ??

sandeep chettri schrieb:
 In the volume optimization how to solve the following error in the performing 
 run optimize.job
 
 /The error file is in lapw1.error,/
 /The message in it is/
 
 'INILPW' -can't open unit:18
 'INILPW' -? ? ? ? filename: case_vol.vsp
 'INILPW' -? ? ? ? ???status: old? ? ? ? ? ? ? ? ? ???form: formated
 'LAPW1'? - INILPW aborted unsucessfully.
 
 
 
 
 
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- -
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-
___
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Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


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[Wien] volume optimization

[Ghosh SUDDHASATTWA]

You have to uncomment 

- x dstart #-c 

-x dstart -up #-c 

-x dstart -dn #-c 

Change the command line from run_lapw to runsp_lapw 

 

Cheers 

 

 

 

  _  

From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of sandeep
chettri
Sent: Monday, June 28, 2010 2:10 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] volume optimization

 


1. please guide me for the changes i need to make for running spin polarized
vol opt for Rare eath hexaborides like compounds RB6 in the file
optimize.job 

 2 also whether or not the saved case.scf has any effect on the vol opt
results.  

--- On Wed, 23/6/10, Peter Blaha pblaha at theochem.tuwien.ac.at wrote:


From: Peter Blaha pbl...@theochem.tuwien.ac.at
Subject: Re: [Wien] volume optimization
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Date: Wednesday, 23 June, 2010, 7:10 PM

Do you have a spin-polarized case and did not modify optimize.job
to change from run_lapw to runsp_lapw ??

sandeep chettri schrieb:
 In the volume optimization how to solve the following error in the
performing run optimize.job
 
 /The error file is in lapw1.error,/
 /The message in it is/
 
 'INILPW' -can't open unit:18
 'INILPW' -filename: case_vol.vsp
 'INILPW' -   status: old form: formated
 'LAPW1'  - INILPW aborted unsucessfully.
 
 
 
 
 
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- -
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

 

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[Wien] volume optimization

[Peter Blaha]

Do you have a spin-polarized case and did not modify optimize.job
to change from run_lapw to runsp_lapw ??

sandeep chettri schrieb:
 In the volume optimization how to solve the following error in the 
 performing run optimize.job
 
 /The error file is in lapw1.error,/
 /The message in it is/
 
 'INILPW' -can't open unit:18
 'INILPW' -filename: case_vol.vsp
 'INILPW' -   status: old form: formated
 'LAPW1'  - INILPW aborted unsucessfully.
 
 
 
 
 
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] Volume Optimization Problem

[SANJAY KUMAR SINGH]

Respected Prof. P Blaha Sir  all wien2k Users,
Sir,I am optimizing the structure of a compound by changing RMTs 
E-parameter.But I am unable to find the correct optimized structure by any
way. Sir may I request you to kindly help me to get the solution of this
problem.The volume optimization graph is attached with this mail. I will be
grateful to you for sparing your valuable time for me.
looking forward to your answer very eagerly.
With kind Regards and thanks
-- 
SANJAY KUMAR SINGH
RESEARCH SCHOLAR
CONDENSED MATTER THEORY GROUP
SCHOOL OF STUDIES IN PHYSICS
JIWAJI UNIVERSITY
GWALIOR -474011 (M.P) INDIA
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[Wien] Volume Optimization Problem

[Stefaan Cottenier]

Your picture is overwhelmed by the very high energies at very small  
volumes. Plot your data again, but only in the volume range 300-400. I  
bet you'll see something different...

Stefaan


Citeren SANJAY KUMAR SINGH sanjayfizix at gmail.com:

 Respected Prof. P Blaha Sir  all wien2k Users,
 Sir,I am optimizing the structure of a compound by changing RMTs 
 E-parameter.But I am unable to find the correct optimized structure by any
 way. Sir may I request you to kindly help me to get the solution of this
 problem.The volume optimization graph is attached with this mail. I will be
 grateful to you for sparing your valuable time for me.
 looking forward to your answer very eagerly.
 With kind Regards and thanks
 --
 SANJAY KUMAR SINGH
 RESEARCH SCHOLAR
 CONDENSED MATTER THEORY GROUP
 SCHOOL OF STUDIES IN PHYSICS
 JIWAJI UNIVERSITY
 GWALIOR -474011 (M.P) INDIA




-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 ZWIJNAARDE
Belgium

http://molmod.Ugent.be
email: Stefaan.Cottenier /at/ UGent.be

[Wien] volume optimization and force minimization

[shamik chakrabarti]

Dear Laurence Marks Sir,

 We are doing calculation on a system
which has Fe atom as the most atomic numbered atom. Other atoms have less
atomic no. than Fe. Then is it really necessary to include spin orbit
coupling term for this system?otherwise we can exclude it and do the
necessary optimization.

Another question isis this spin-orbit coupling term can have any effect
on volume or internal coordinates?

Sirtill now I have got lots of information from you. I am very greatfull
to you sir for all your replies.

Thanking You,

with regards,
Shamik Chakrabarti

On Wed, Feb 24, 2010 at 10:34 PM, Laurence Marks
L-marks at northwestern.eduwrote:

 No, you cannot compare energies with/without spin-orbit, they are
 different physics. You could optimize the volume after adding it in
 (not internal co-ordinates) and this would be reasonable to do.

 2010/2/24 shamik chakrabarti shamikphy at gmail.com:
  Dear Laurence Marks Sir,
   Thank you very much for your reply.
  What we can do then.we optimize both volume and coordinates including
  spin polarization and GGA+U and take this as the optimized structure as
 far
  as the theory is concerned. Then we take that structure and run one scf
  including spin-orbit coupling too. If the energy is less than the minimum
  energy obtained in volume optimization we can go with spin-orbit coupling
 or
  otherwise not. But it may happen that the energy is less and the volume
 is
  different (I don't know how much effect spin-orbit coupling will have on
 the
  volume!!...atleast we have experience that spin polarization definitely
  effects volume) then which volume we should accept as our optimized
 volume?
 
  On Wed, Feb 24, 2010 at 7:26 PM, Laurence Marks 
 L-marks at northwestern.edu
  wrote:
 
  Unless something has changed, forces are not implemented for
  spin-orbit correctly so you cannot do a force minimization with them
  (unless you do some tricks, i.e. minimize the enegy by hand not using
  the code).
 
  For spin/U the question is how large a difference does this make to
  the electron density -- if it is large then the positions/optimal
  volume will be very different.
 
  But...do not depair! If spin-polarized and U is a much better
  description of the physics and you do not have multiple magnetic
  states, convergence of a LDA+U (or GGA+U) calculation can be much
  faster than a LDA calculation which does not describe the physics
  well. This follows from the physics/math of mixing.
 
  N.B., this is also why using a small mixing term in a
  Broyden/Multisecant method does not do what most people think it does,
  conventional wisdom is incorrect or at most correct for Pratt mixing.
  (Also, large mixing terms do not do what people think they do!) In
  general this not the way to solve a badly convergent problem, the
  correct (only) solution is to improve the physical model.
 
  2010/2/24 shamik chakrabarti shamikphy at gmail.com:
   Dear Wien2k users,
   I have a question regarding volume
   optimization
   and force minimization.
   If I do volume optimization and force minimization for non magnetic
   calculation and then use that optimized volume and structural
   coordinates as
   input for the calculation of volume optimization and force
 minimization
   including spin polarization, spin orbit coupling term and LDA+U term,
   then
   whether I get the correct optimized values for both volume and
   coordinates
   of the structure which really need those corrections?
   If I want to do volume and coordinates optimization including those
   correction terms from the begining then it will take a very long time.
   But
   if we do the optimization using non magnetic calculation to reach
 closer
   to
   the actual energy and force minima and then put those optimized
   structure
   for non magnetic calculation for the optimization of the structure
   having
   those corrections it may take lesser time to reach the actual minima.
   But
   whether we really get actual minima in this way?
   The above two questions actually are the same questions. I am very
 sorry
   for
   that reapeating. Actually I want to make clear my intentions to the
   wien2k
   users.
   Thanks in advance.
   regards,
   Shamik Chakrabarti
   ___
   Wien mailing list
   Wien at zeus.theochem.tuwien.ac.at
   http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
  
 
 
 
  --
  Laurence Marks
  Department of Materials Science and Engineering
  MSE Rm 2036 Cook Hall
  2220 N Campus Drive
  Northwestern University
  Evanston, IL 60208, USA
  Tel: (847) 491-3996 Fax: (847) 491-7820
  email: L-marks at northwestern dot edu
  Web: www.numis.northwestern.edu
  Chair, Commission on Electron Crystallography of IUCR
  www.numis.northwestern.edu/
  Electron crystallography is the branch of science that uses electron
  scattering and 

[Wien] volume optimization and force minimization

[shamik chakrabarti]

Dear Wien2k users,

I have a question regarding volume optimization
and force minimization.

If I do volume optimization and force minimization for non magnetic
calculation and then use that optimized volume and structural coordinates as
input for the calculation of volume optimization and force minimization
including spin polarization, spin orbit coupling term and LDA+U term, then
whether I get the correct optimized values for both volume and coordinates
of the structure which really need those corrections?

If I want to do volume and coordinates optimization including those
correction terms from the begining then it will take a very long time. But
if we do the optimization using non magnetic calculation to reach closer to
the actual energy and force minima and then put those optimized structure
for non magnetic calculation for the optimization of the structure having
those corrections it may take lesser time to reach the actual minima. But
whether we really get actual minima in this way?

The above two questions actually are the same questions. I am very sorry for
that reapeating. Actually I want to make clear my intentions to the wien2k
users.

Thanks in advance.

regards,
Shamik Chakrabarti
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[Wien] volume optimization and force minimization

[Laurence Marks]

Unless something has changed, forces are not implemented for
spin-orbit correctly so you cannot do a force minimization with them
(unless you do some tricks, i.e. minimize the enegy by hand not using
the code).

For spin/U the question is how large a difference does this make to
the electron density -- if it is large then the positions/optimal
volume will be very different.

But...do not depair! If spin-polarized and U is a much better
description of the physics and you do not have multiple magnetic
states, convergence of a LDA+U (or GGA+U) calculation can be much
faster than a LDA calculation which does not describe the physics
well. This follows from the physics/math of mixing.

N.B., this is also why using a small mixing term in a
Broyden/Multisecant method does not do what most people think it does,
conventional wisdom is incorrect or at most correct for Pratt mixing.
(Also, large mixing terms do not do what people think they do!) In
general this not the way to solve a badly convergent problem, the
correct (only) solution is to improve the physical model.

2010/2/24 shamik chakrabarti shamikphy at gmail.com:
 Dear Wien2k users,
 ?? ? ? ? ? ? ? ? ? ? ? ? ? ?I have a question regarding volume optimization
 and force minimization.
 If I do volume optimization and force minimization for non magnetic
 calculation and then use that optimized volume and structural coordinates as
 input for the calculation of volume optimization and force minimization
 including spin polarization, spin orbit coupling term and LDA+U term, then
 whether I get the correct optimized values for both volume and coordinates
 of the structure which really need those corrections?
 If I want to do volume and coordinates optimization including those
 correction terms from the begining then it will take a very long time. But
 if we do the optimization using non magnetic calculation to reach closer to
 the actual energy and force minima and then put those optimized structure
 for non magnetic calculation for the optimization of the structure having
 those corrections it may take lesser time to reach the actual minima. But
 whether we really get actual minima in this way?
 The above two questions actually are the same questions. I am very sorry for
 that reapeating. Actually I want to make clear my intentions to the wien2k
 users.
 Thanks in advance.
 regards,
 Shamik Chakrabarti
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien





-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.

[Wien] volume optimization and force minimization

[shamik chakrabarti]

Dear Laurence Marks Sir,

 Thank you very much for your reply.
What we can do then.we optimize both volume and coordinates including
spin polarization and GGA+U and take this as the optimized structure as far
as the theory is concerned. Then we take that structure and run one scf
including spin-orbit coupling too. If the energy is less than the minimum
energy obtained in volume optimization we can go with spin-orbit coupling or
otherwise not. But it may happen that the energy is less and the volume is
different (I don't know how much effect spin-orbit coupling will have on the
volume!!...atleast we have experience that spin polarization definitely
effects volume) then which volume we should accept as our optimized volume?

On Wed, Feb 24, 2010 at 7:26 PM, Laurence Marks L-marks at 
northwestern.eduwrote:

 Unless something has changed, forces are not implemented for
 spin-orbit correctly so you cannot do a force minimization with them
 (unless you do some tricks, i.e. minimize the enegy by hand not using
 the code).

 For spin/U the question is how large a difference does this make to
 the electron density -- if it is large then the positions/optimal
 volume will be very different.

 But...do not depair! If spin-polarized and U is a much better
 description of the physics and you do not have multiple magnetic
 states, convergence of a LDA+U (or GGA+U) calculation can be much
 faster than a LDA calculation which does not describe the physics
 well. This follows from the physics/math of mixing.

 N.B., this is also why using a small mixing term in a
 Broyden/Multisecant method does not do what most people think it does,
 conventional wisdom is incorrect or at most correct for Pratt mixing.
 (Also, large mixing terms do not do what people think they do!) In
 general this not the way to solve a badly convergent problem, the
 correct (only) solution is to improve the physical model.

 2010/2/24 shamik chakrabarti shamikphy at gmail.com:
  Dear Wien2k users,
  I have a question regarding volume
 optimization
  and force minimization.
  If I do volume optimization and force minimization for non magnetic
  calculation and then use that optimized volume and structural coordinates
 as
  input for the calculation of volume optimization and force minimization
  including spin polarization, spin orbit coupling term and LDA+U term,
 then
  whether I get the correct optimized values for both volume and
 coordinates
  of the structure which really need those corrections?
  If I want to do volume and coordinates optimization including those
  correction terms from the begining then it will take a very long time.
 But
  if we do the optimization using non magnetic calculation to reach closer
 to
  the actual energy and force minima and then put those optimized structure
  for non magnetic calculation for the optimization of the structure having
  those corrections it may take lesser time to reach the actual minima. But
  whether we really get actual minima in this way?
  The above two questions actually are the same questions. I am very sorry
 for
  that reapeating. Actually I want to make clear my intentions to the
 wien2k
  users.
  Thanks in advance.
  regards,
  Shamik Chakrabarti
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 



 --
 Laurence Marks
 Department of Materials Science and Engineering
 MSE Rm 2036 Cook Hall
 2220 N Campus Drive
 Northwestern University
 Evanston, IL 60208, USA
 Tel: (847) 491-3996 Fax: (847) 491-7820
 email: L-marks at northwestern dot edu
 Web: www.numis.northwestern.edu
 Chair, Commission on Electron Crystallography of IUCR
 www.numis.northwestern.edu/
 Electron crystallography is the branch of science that uses electron
 scattering and imaging to study the structure of matter.
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] volume optimization and force minimization

[Laurence Marks]

No, you cannot compare energies with/without spin-orbit, they are
different physics. You could optimize the volume after adding it in
(not internal co-ordinates) and this would be reasonable to do.

2010/2/24 shamik chakrabarti shamikphy at gmail.com:
 Dear?Laurence Marks Sir,
 ?? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? Thank you very much for your reply.
 What we can do then.we optimize both volume and coordinates including
 spin polarization and GGA+U and take this as the optimized structure as far
 as the theory is concerned. Then we take that structure and run one scf
 including spin-orbit coupling too. If the energy is less than the minimum
 energy obtained in volume optimization we can go with spin-orbit coupling or
 otherwise not. But it may happen that the energy is less and the volume is
 different (I don't know how much effect spin-orbit coupling will have on the
 volume!!...atleast we have experience that spin polarization definitely
 effects volume) then which volume we should accept as our optimized volume?

 On Wed, Feb 24, 2010 at 7:26 PM, Laurence Marks L-marks at northwestern.edu
 wrote:

 Unless something has changed, forces are not implemented for
 spin-orbit correctly so you cannot do a force minimization with them
 (unless you do some tricks, i.e. minimize the enegy by hand not using
 the code).

 For spin/U the question is how large a difference does this make to
 the electron density -- if it is large then the positions/optimal
 volume will be very different.

 But...do not depair! If spin-polarized and U is a much better
 description of the physics and you do not have multiple magnetic
 states, convergence of a LDA+U (or GGA+U) calculation can be much
 faster than a LDA calculation which does not describe the physics
 well. This follows from the physics/math of mixing.

 N.B., this is also why using a small mixing term in a
 Broyden/Multisecant method does not do what most people think it does,
 conventional wisdom is incorrect or at most correct for Pratt mixing.
 (Also, large mixing terms do not do what people think they do!) In
 general this not the way to solve a badly convergent problem, the
 correct (only) solution is to improve the physical model.

 2010/2/24 shamik chakrabarti shamikphy at gmail.com:
  Dear Wien2k users,
  ?? ? ? ? ? ? ? ? ? ? ? ? ? ?I have a question regarding volume
  optimization
  and force minimization.
  If I do volume optimization and force minimization for non magnetic
  calculation and then use that optimized volume and structural
  coordinates as
  input for the calculation of volume optimization and force minimization
  including spin polarization, spin orbit coupling term and LDA+U term,
  then
  whether I get the correct optimized values for both volume and
  coordinates
  of the structure which really need those corrections?
  If I want to do volume and coordinates optimization including those
  correction terms from the begining then it will take a very long time.
  But
  if we do the optimization using non magnetic calculation to reach closer
  to
  the actual energy and force minima and then put those optimized
  structure
  for non magnetic calculation for the optimization of the structure
  having
  those corrections it may take lesser time to reach the actual minima.
  But
  whether we really get actual minima in this way?
  The above two questions actually are the same questions. I am very sorry
  for
  that reapeating. Actually I want to make clear my intentions to the
  wien2k
  users.
  Thanks in advance.
  regards,
  Shamik Chakrabarti
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 



 --
 Laurence Marks
 Department of Materials Science and Engineering
 MSE Rm 2036 Cook Hall
 2220 N Campus Drive
 Northwestern University
 Evanston, IL 60208, USA
 Tel: (847) 491-3996 Fax: (847) 491-7820
 email: L-marks at northwestern dot edu
 Web: www.numis.northwestern.edu
 Chair, Commission on Electron Crystallography of IUCR
 www.numis.northwestern.edu/
 Electron crystallography is the branch of science that uses electron
 scattering and imaging to study the structure of matter.
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien





-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and 

[Wien] volume optimization and force minimization

[Laurence Marks]

Sorry, I am not an expert on Fe although I think you only want
spin-orbit for heavy atoms.

2010/2/24 shamik chakrabarti shamikphy at gmail.com:
 Dear Laurence Marks Sir,
 ?? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? We are doing calculation on a system
 which has Fe atom as the most atomic numbered atom. Other atoms have less
 atomic no. than Fe. Then is it really necessary to include spin orbit
 coupling term for this system?otherwise we can exclude it and do the
 necessary optimization.
 Another question isis this spin-orbit coupling term can have any effect
 on volume or internal coordinates?
 Sirtill now I have got lots of information from you. I am very greatfull
 to you sir for all your replies.
 Thanking You,
 with regards,
 Shamik Chakrabarti

 On Wed, Feb 24, 2010 at 10:34 PM, Laurence Marks L-marks at northwestern.edu
 wrote:

 No, you cannot compare energies with/without spin-orbit, they are
 different physics. You could optimize the volume after adding it in
 (not internal co-ordinates) and this would be reasonable to do.

 2010/2/24 shamik chakrabarti shamikphy at gmail.com:
  Dear?Laurence Marks Sir,
  ?? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? Thank you very much for your reply.
  What we can do then.we optimize both volume and coordinates
  including
  spin polarization and GGA+U and take this as the optimized structure as
  far
  as the theory is concerned. Then we take that structure and run one scf
  including spin-orbit coupling too. If the energy is less than the
  minimum
  energy obtained in volume optimization we can go with spin-orbit
  coupling or
  otherwise not. But it may happen that the energy is less and the volume
  is
  different (I don't know how much effect spin-orbit coupling will have on
  the
  volume!!...atleast we have experience that spin polarization definitely
  effects volume) then which volume we should accept as our optimized
  volume?
 
  On Wed, Feb 24, 2010 at 7:26 PM, Laurence Marks
  L-marks at northwestern.edu
  wrote:
 
  Unless something has changed, forces are not implemented for
  spin-orbit correctly so you cannot do a force minimization with them
  (unless you do some tricks, i.e. minimize the enegy by hand not using
  the code).
 
  For spin/U the question is how large a difference does this make to
  the electron density -- if it is large then the positions/optimal
  volume will be very different.
 
  But...do not depair! If spin-polarized and U is a much better
  description of the physics and you do not have multiple magnetic
  states, convergence of a LDA+U (or GGA+U) calculation can be much
  faster than a LDA calculation which does not describe the physics
  well. This follows from the physics/math of mixing.
 
  N.B., this is also why using a small mixing term in a
  Broyden/Multisecant method does not do what most people think it does,
  conventional wisdom is incorrect or at most correct for Pratt mixing.
  (Also, large mixing terms do not do what people think they do!) In
  general this not the way to solve a badly convergent problem, the
  correct (only) solution is to improve the physical model.
 
  2010/2/24 shamik chakrabarti shamikphy at gmail.com:
   Dear Wien2k users,
   ?? ? ? ? ? ? ? ? ? ? ? ? ? ?I have a question regarding volume
   optimization
   and force minimization.
   If I do volume optimization and force minimization for non magnetic
   calculation and then use that optimized volume and structural
   coordinates as
   input for the calculation of volume optimization and force
   minimization
   including spin polarization, spin orbit coupling term and LDA+U term,
   then
   whether I get the correct optimized values for both volume and
   coordinates
   of the structure which really need those corrections?
   If I want to do volume and coordinates optimization including those
   correction terms from the begining then it will take a very long
   time.
   But
   if we do the optimization using non magnetic calculation to reach
   closer
   to
   the actual energy and force minima and then put those optimized
   structure
   for non magnetic calculation for the optimization of the structure
   having
   those corrections it may take lesser time to reach the actual minima.
   But
   whether we really get actual minima in this way?
   The above two questions actually are the same questions. I am very
   sorry
   for
   that reapeating. Actually I want to make clear my intentions to the
   wien2k
   users.
   Thanks in advance.
   regards,
   Shamik Chakrabarti
   ___
   Wien mailing list
   Wien at zeus.theochem.tuwien.ac.at
   http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
  
 
 
 
  --
  Laurence Marks
  Department of Materials Science and Engineering
  MSE Rm 2036 Cook Hall
  2220 N Campus Drive
  Northwestern University
  Evanston, IL 60208, USA
  Tel: (847) 491-3996 Fax: (847) 491-7820
  email: L-marks at northwestern dot edu
  Web: www.numis.northwestern.edu
  

[Wien] volume optimization

[shamik chakrabarti]

Dear Wien2k users,

 I am running volume optimization for a
spin polarized system. After getting charge convergence for the first
structure (say for 10% more volume than the initial volume) when it was
running for second structure after 9 cycles it was stopped showing lapw1
error. Then I remove the error file and click the vol. optimize option in
w2web. It shows 3 options save_lapw, delete broyden files: and run
anyway. I chose the option run anyway and it shows the option for x
optimize and run optimize.job. I choose run optimize.job and after
completing dstart it continues with SCF cycle. My question is:

1) whether it starts its SCF cycle by taking into account the first
structure (10% more than initial volume) or it starts its SCF from the
second structure *keeping intact the calculation for the 1st structure (I
have not gone for the option save_lapw )?*


Thank you in advance

regards,

Shamik Chakrabarti
Research Scholar
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] volume optimization

[Peter Blaha]

No, it will start with first structure again.


 shows the option for x optimize and run optimize.job. I choose run 
 optimize.job and after completing dstart it continues with SCF cycle. 

What you should have done after the crash (and we hope it was due to some
computer/network error, otherwise it will show up again ?) is choosing
another option, namely:

edit optimize.job
 comment (put a #) the line with the volume you already have (+10)



 My question is:
 
 1) whether it starts its SCF cycle by taking into account the first 
 structure (10% more than initial volume) or it starts its SCF from the 
 second structure *keeping intact the calculation for the 1st structure 
 (I have not gone for the option save_lapw )?*



-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] volume optimization

[shamik chakrabarti]

Dear Peter Blaha Sir,

 Thank you very much for your reply and
suggestion.

with best regards,

Shamik Chakrabarti

On Thu, Feb 11, 2010 at 1:24 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 No, it will start with first structure again.



  shows the option for x optimize and run optimize.job. I choose run
 optimize.job and after completing dstart it continues with SCF cycle.


 What you should have done after the crash (and we hope it was due to some
 computer/network error, otherwise it will show up again ?) is choosing
 another option, namely:

 edit optimize.job
comment (put a #) the line with the volume you already have (+10)



  My question is:

 1) whether it starts its SCF cycle by taking into account the first
 structure (10% more than initial volume) or it starts its SCF from the
 second structure *keeping intact the calculation for the 1st structure (I
 have not gone for the option save_lapw )?*




 --
 -
 Peter Blaha
 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pblaha at theochem.tuwien.ac.at
 -
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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