Re: [Wien] energy

2017-01-07 Thread Peter Blaha 

No. There's also case.vector and this binary file you cannot edit.

I don't understand what you want to do and what
"do some calculations on other energies" means ???

Am 06.01.2017 um 17:58 schrieb ‪Shahrbano Raheme‬ ‪:

*Dear mailing list users*,
 wuold you help me to know, Can I remove energys that are cross fermi
energy from case.energy in order to do some calculations on other energies?


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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] The results of the 2Doptimize package

2017-01-07 Thread 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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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] Tr : Boltztrap with symmetry operation "inversion"!

2017-01-07 Thread Abderrahmane Reggad 
You can use the boltztrap code for every structure

What's the problem of inversion symmetry ?

you will find the following links beneficial for you

http://wien2k-algerien1970.blogspot.com/2016/09/the-installation-and-execution-of.html

http://wien2k-algerien1970.blogspot.com/2016/09/the-installation-and-execution-of_23.html

-- 
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

2017-01-07 Thread 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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[Wien] Tr : Boltztrap with symmetry operation "inversion"!

2017-01-07 Thread Nacir GUECHI 
 **
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 15h08, Nacir GUECHI  a écrit :
 

 Dear wien2k users.
Is it possible to use the Boltztrap code, to calculate the transport properties 
of a cubic material with space group 225? i note that the symmetry operation 
"inversion" exists for space group 225 (Fm-3m).
with best wishs.
 **
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/

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

2017-01-07 Thread 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

2017-01-07 Thread 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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