Re: [Wien] The results of the 2Doptimize package

[Abderrahmane Reggad]

Thank you Prof Laurence for the information

I have been knowing how to do that before until finding a converse
statement in the guide of the 2Doptimize package that have confused me.

Thank you again

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] The results of the 2Doptimize package

[Abderrahmane Reggad]

Thank you Prof Blaha

This is what I did until I found in the guide of the 2Doptimize package to
uncomment this line for the SP case it would be confusing for me.

Thank you again

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] The results of the 2Doptimize package

[Laurence Marks]

I think this email thread is going on a bit too long -- and Peter has
already answered everything needed. You have to think for yourself.

You are fitting some set of energies by a polynomial in 2D. If you make the
order of the polynomial too large, you will end up with garbage. Read, for
instance,
https://en.m.wikipedia.org/wiki/Curve_fitting
https://en.m.wikipedia.org/wiki/Overfitting

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


On Jan 10, 2017 00:28, "Peter Blaha"  wrote:

> NO !!!
> You should NOT comment this line. The extrapolation lines are ok for
> both non-spinpolarized and spinpolarized calculations.
>
> Am 09.01.2017 um 22:05 schrieb Nacir GUECHI:
> > u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A.
> Reggad.
> > with best wishes.
> > /**
> > *Nacir GUECHI*
> > /
> > /Dr. Physique de la matière solide./
> > /Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa
> >  3A__www.univ-2Dmedea.dz_fr_=CwIF-g=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
> t_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=
> uQ8AHPknDyJSh0yHny-J_VJLAg9vsxGaIIrCMiPlN-g=IgZwZ6lJLO-
> qrSb43MZup5M6o3CCOs-zcQq76cA1q44= >,  Algeria (www.*univ-media*.dz)./
> > /Laboratoire d'études des surfaces et interfaces des matériaux solides
> > (L.E.S.I.M.S), université Sétif1 (Algeria)/
> > /https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__laboratoires.univ-2Dsetif.dz_L.E.S.I.M.S__=CwIF-g=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=uQ8AHPknDyJSh0yHny-J_
> VJLAg9vsxGaIIrCMiPlN-g=Az7l4AERDTaOeODs3UP6tdTwzdpeUWGp9AoNuV7U8NY=
> >
> >
> > Le Lundi 9 janvier 2017 21h50, Abderrahmane Reggad 
> > a écrit :
> >
> >
> >
> >
> > Thanks De Ghechi for your answer
> >
> > But I didn't the statement to uncomment this line only for SP case
> > according the guide of 2Doptimize.job from this link
> >
> > https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.
> theochem.tuwien.ac.at_reg-5Fuser_textbooks_2Doptimize.pdf=CwIF-g=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=uQ8AHPknDyJSh0yHny-J_
> VJLAg9vsxGaIIrCMiPlN-g=mhinzeKLsXrHp5Y-NKtU0Msni0rQIFuevRINikewfE4=
> >
> > Best regards
> >
> > --
> > Mr: A.Reggad
> > Laboratoire de Génie Physique
> > Université Ibn Khaldoun - Tiaret
> > Adresse: BP 144 AL ATTAF AIN DEFLA
> > Tel: +213(0)561861963
> > Algerie
> >
> >
> >
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> >
>
> --
> --
> 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:
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> WWW:   

Re: [Wien] The results of the 2Doptimize package

[Peter Blaha]

NO !!!
You should NOT comment this line. The extrapolation lines are ok for 
both non-spinpolarized and spinpolarized calculations.


Am 09.01.2017 um 22:05 schrieb Nacir GUECHI:

u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A. Reggad.
with best wishes.
/**
*Nacir GUECHI*
/
/Dr. Physique de la matière solide./
/Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa
,  Algeria (www.*univ-media*.dz)./
/Laboratoire d'études des surfaces et interfaces des matériaux solides
(L.E.S.I.M.S), université Sétif1 (Algeria)/
/http://laboratoires.univ-setif.dz/L.E.S.I.M.S//


Le Lundi 9 janvier 2017 21h50, Abderrahmane Reggad 
a écrit :




Thanks De Ghechi for your answer

But I didn't the statement to uncomment this line only for SP case
according the guide of 2Doptimize.job from this link

http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf

Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie



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Re: [Wien] The results of the 2Doptimize package

[Abderrahmane Reggad]

Thank you very much Dr Guechi for your help

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] The results of the 2Doptimize package

[Nacir GUECHI]

u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A. Reggad.with 
best wishes.
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Lundi 9 janvier 2017 21h50, Abderrahmane Reggad  a 
écrit :
 

 

Thanks De Ghechi for your answer

But I didn't the statement to uncomment this line only for SP case according 
the guide of 2Doptimize.job from this link 

http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf

Best regards

-- 
Mr: A.Reggad   
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA 
Tel: +213(0)561861963Algerie



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Re: [Wien] The results of the 2Doptimize package

[Abderrahmane Reggad]

Thanks De Ghechi for your answer

But I didn't the statement to uncomment this line only for SP case
according the guide of 2Doptimize.job from this link

http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] The results of the 2Doptimize package

[Abderrahmane Reggad]

Dear again

For the Optimize.job script as for the 2Doptimize.job script it's necessary
to uncomment the following line for spin-polarized case :

# recommended option: use charge extrapolation
 *clmextrapol_lapw  -->  # **clmextrapol_lapw*
 if (-e NiS-afmI-opt2D_E09.clmup  && \
  ! -z NiS-afmI-opt2D_E09.clmup  ) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif

best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] The results of the 2Doptimize package

[Abderrahmane Reggad]

Thank you Prof Blaha for these guidelines . They will be of great benefit
for me.

Best regards


-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] The results of the 2Doptimize package

[Peter Blaha]

VERY WRONG ANSWER 

You have to make sure, that your calculations yield reliable results, 
which you can trust.


Don't look at a final number (lattice parameter), look at ALL your 
energies of ALL structures. (grepline :ENE '*scf */*scf' 1)


Is there ONE clear minimum ? Are there multiple minima ? Are all 
calculations converged (:DIS) ?


How are the curves E vs. c/a for each volume ??

Is my minimum in the middle of my trial c/a and volumes  or at some 
side, so that the minimum cannot be determined reliable.


THINK, don't just search for a single NUMBER (where you don't know how 
it comes about).


Am 07.01.2017 um 19:14 schrieb Nacir GUECHI:

Hi.
use the order fit, that done results close to experimental data.


/**
*Nacir GUECHI*
/
/Dr. Physique de la matière solide./
/Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa
,  Algeria (www.*univ-media*.dz)./
/Laboratoire d'études des surfaces et interfaces des matériaux solides
(L.E.S.I.M.S), université Sétif1 (Algeria)/
/http://laboratoires.univ-setif.dz/L.E.S.I.M.S//




Le Samedi 7 janvier 2017 16h05, Abderrahmane Reggad 
a écrit :


I have found in which file I get the optimal values of the lattice
parameters but the question is now what's the best fit order to use.

There are big differences between the result of different fit orders

## ###
Order of fit 3
a0= 6.60816 , c0= 10.1455 bohr
a0= 3.4968 , c0= 5.3687 Ang

## ###
Order of fit 4
a0= 6.65753 , c0= 9.99561 bohr
a0= 3.5230 , c0= 5.2894 Ang

## ###
Order of fit 5
a0= 5.94287 , c0= 12.5442 bohr
a0= 3.1448 , c0= 6.6381 Ang

## ###

Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie



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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] The results of the 2Doptimize package

[Abderrahmane Reggad]

Thank you Dr Guechi for your answer

Now how to solve this problem

Iteration 23
 WSSR: 5.95105e-25   delta(WSSR)/WSSR   : -0.343082
 delta(WSSR) : -2.0417e-25   limit for stopping : 1e-05
 lambda   : 1.12698e+07

resultant parameter values

a1  = -1536.32
a2  = 14.9665
a3  = -0.0546001
a4  = 8.8495e-05
a5  = -5.37664e-08
*
The maximum lambda = 1.00e+20 was exceeded. Fit stopped.
final sum of squares of residuals : 5.95105e-25
rel. change during last iteration : 0


Exactly as many data points as there are parameters.
In this degenerate case, all errors are zero by definition.

Final set of parameters
===

a1  = -1536.32
a2  = 14.9665
a3  = -0.0546001
a4  = 8.8495e-05
a5  = -5.37664e-08

fit: -1536.32, 14.9665, -0.0546001, 8.8495e-05, -5.37664e-08
#
Vol-opt= 315.2106 ,  coa-opt= -2.901

Runtime warning (func=e, adr=123): scale too large, set to 2147483647
<%28214%29%20748-3647>
Fatal error: Out of memory for malloc.
(standard_in) 2: syntax error
a0=  , c0=  bohr
(standard_in) 1: syntax error
(standard_in) 1: syntax error
a0=  , c0=  Ang

#
Do you want a hardcopy? (Y/n)y
Specify a filename (default is 2DALP.ps)
Printing hardcopy
2DALP.ps generated
***
 I did your calculations. *
 At the moment your NiS-afmI-opt2D_EE05.struct is orginal struct and
*
 all of your NiS-afmI-opt2D_EE05.Vconst* files are in the present
directory.*
***
Would you like to add some points to these calculations?(y/N)n

Preparing 'NiS-afmI-opt2D_EE05.ene' and 'NiS-afmI-opt2D_EE05.latparam'
for   x eosfit6   command




Best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] The results of the 2Doptimize package

[Nacir GUECHI]

Hi.use the order fit, that done results close to experimental data.
 **
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

   

 Le Samedi 7 janvier 2017 16h05, Abderrahmane Reggad  a 
écrit :
 

 I have found in which file I get the optimal values of the lattice parameters 
but the question is now what's the best fit order to use.

There are big differences between the result of different fit orders

## ###
Order of fit 3
a0= 6.60816 , c0= 10.1455 bohr
a0= 3.4968 , c0= 5.3687 Ang

## ###
Order of fit 4
a0= 6.65753 , c0= 9.99561 bohr
a0= 3.5230 , c0= 5.2894 Ang

## ###
Order of fit 5
a0= 5.94287 , c0= 12.5442 bohr
a0= 3.1448 , c0= 6.6381 Ang

## ###

Best regards

-- 
Mr: A.Reggad   
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLATel: +213(0)561861963Algerie



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Re: [Wien] The results of the 2Doptimize package

[Abderrahmane Reggad]

I have found in which file I get the optimal values of the lattice
parameters but the question is now what's the best fit order to use.

There are big differences between the result of different fit orders

#
Order of fit 3
a0= 6.60816 , c0= 10.1455 bohr
a0= 3.4968 , c0= 5.3687 Ang

#
Order of fit 4
a0= 6.65753 , c0= 9.99561 bohr
a0= 3.5230 , c0= 5.2894 Ang

#
Order of fit 5
a0= 5.94287 , c0= 12.5442 bohr
a0= 3.1448 , c0= 6.6381 Ang

#

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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[Wien] The results of the 2Doptimize package

[Abderrahmane Reggad]

Dear wien users

I have optimized an hexagonal structure with the package 2Doptimize and I
want to know in which file we find the optimal values of the volume V and
the ratio c/a.

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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