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
> Wien@zeus.theochem.tuwien.ac.at
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> 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
>
> ___
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> SEARCH the MAILING-LIST at:
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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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Re: [Wien] Volume optimization and Eloss function.

[Gavin Abo]

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
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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.

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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 messag

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 
confidential or legally protected material and are intended solely for 
the individual or organization to whom they are addressed. If you are 
not the intended recipient of this message or the person responsible 
for processing it, then you are not authorized to read, save, modify, 
send, copy or disclose any part of it. If you have received the 
message by mistake, please inform the sender of this and eliminate the 
message and any attachments it carries from your account. ___
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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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SEARCH the MAILING-LIST at:  
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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)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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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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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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> 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 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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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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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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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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Corrosion in 4D: 
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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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--
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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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--
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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

[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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>


-- 
Professor Laurence Marks
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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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?
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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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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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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 
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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-- 
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 Calculation stopped at its very first cycle

[Lyudmila Dobysheva]

11.01.2017 11:33, shamik chakrabarti wrote:

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.


You also have stopped at the very first stage: you should give much more 
information. All the data for reproducing the error, all the diagnostics 
which you should find in the calculation, maybe the info about your 
system, your fortran and so forth.


The struct file itself looks o'k.

Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
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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 
Reply-To: A Mailing list for WIEN2k users 
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 
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 !
++
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 Articles:  
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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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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

[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) 
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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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