Re: [Wien] How to use the ElaStic1.0 package to calculate the elastic properties

2015-05-30 Thread Abed Reg
Thanks Dr. Víctor Luaña and Dr Gavin Abo for your reply

Firstly : I'm using Ubuntu as an operating system and I have some
information about the shells but some times the explanations are ambigous.

Secondly , I thank both you for your explanations that they are very clear
for me . I will use them to do the calculations and  I will tell about the
results.

Thank you again

Best Regards


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Re: [Wien] How to use the ElaStic1.0 package to calculate the elastic properties

2015-05-30 Thread Abed Reg
Thanks Dr Abo for your reply and for your interesting to my questions

I have already read the readme file and i have found a problem with the
first step :

STEP 0.1:
 The ElaSticROOT shell variable must be set by the user. For
instance, add the following line with the correct ElaStic path, in the
.bashrc file:
 export ElaSticROOT=/home/dir1/dir2/ElaStic

Can you explain more about :

the elastROOT
give me an example about how to set : ElaSticROOT=/home/dir1/dir2/ElaStic

did export a command to execute in the reminal ?

Thanks

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[Wien] How to use the ElaStic1.0 package to calculate the elastic properties

2015-05-29 Thread Abed Reg
Hello all the developpers of wien2k


I want to know how to use the package ElaStic 1.0 to calculate the elastic
properties within wien2k . As you know there is a tutorial to use this
package within exciting package but there is not any one for wien2k.

I have tried to use the above tutorial as guiding but i got some problems.


I will be very grateful

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Re: [Wien] Position of Atoms in AFM calculation.

2015-05-06 Thread Abed Reg
Dear Murugan

I'm also working on the antiferromagnetic calculation and for the materials
that have high symmetry like cubic systems, we do not need to use supercell
function to do that like the examples of Cr and NiO.

The antiferromagnetic structure of your material is linked below:

Good luck
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DyPdBi-afm.struct
Description: Binary data
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Re: [Wien] How to fix this error?

2015-01-20 Thread Abed Reg
Hello again

When trying to execute a simple example, I found that the problem is at the
level of execution of LAPW2 program:

regabdou@algerien1970-Dell:~/WIEN2k/TiC-sp$ runsp_lapw
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP FERMI - Error

and the error message in file uplapw2.error  is:


'FERMI' - EFERMI OUT OF ENERGY RANGE
 'FERMI' - STOP IN EFI
 'FERMI' - ENERGY OF LOWER BOUND :
-2.91477
 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :
16.72392
 'FERMI' - ENERGY OF UPPER BOUND :
-2.91477
 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :
16.72405
 'FERMI' - ADD
4.17600
 'FERMI' - SOS
0..........000
 'FERMI' - NOS
**

Would help to fix this error


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Re: [Wien] How to fix this error?

2015-01-20 Thread Abed Reg
Hello again

The problem still at the level of LAPW2 program.

I have tried to do the calculation of the example of Ni , there is no
problem in initialization but i found the error when doing SCF calculation
when i obtained this message:

regabdou@algerien1970-Dell:~/WIEN2k/Ni-ferro$ runsp_lapw
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP LAPW2: semicore band-ranges too large
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error

   stop error


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Re: [Wien] How to fix this error?

2015-01-20 Thread Abed Reg
Hello again

Now and trying to execute the example of rutile i found this error at the
level of mixer program as before:

regabdou@algerien1970-Dell:~/WIEN2k/TiO2-min$ run_lapw -p -fc 1.0
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP LAPW2 - FERMI; weighs written
STOP  LAPW2 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  SUMPARA END
STOP  CORE  END
*** Error in `/home/regabdou/wien2k-2014/mixer': malloc(): memory
corruption: 0x083be1b0 ***

   stop error

I will be very grateful


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Re: [Wien] Error while running +/- 0.5e calculation

2015-01-05 Thread Abed Reg
Thank you Mr Gavin for all the information

I repeated the calculation and i have found the samr results:

algerien1970@algerien1970-Dell:~$ F_eff.pl
eV = 4.69830736495689
F_eff = 0.34531143355 Ry = 4.69830736495689 eV
0.438 - F_eff = 0.092688566445 Ry

Best regards
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Re: [Wien] Error while running +/- 0.5e calculation

2015-01-04 Thread Abed Reg
Thank you Mr Gavin for your reply and especially for your interesting to my
questions.

I have fixed the error and there was a problem in the structure file. Now
every thing is ok but i didn't find the same results as in the paper of
Madsen and novak.

My results are as follows:

1/ First result

--- FER ---
in  1 files:
NiO_+.50.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.43229
--- 3dd001 ---
in  1 files:
NiO_+.50.scf::3DD001: 3D* -0.007129869 Ry

2/ Second result

--- FER ---
in  1 files:
NiO_+.50.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.43229
--- 3d ---
in  1 files:
NiO_+.50.scf::3D 001: 3D  -0.027686778 Ry

3/ Third result

--- FER ---
in  1 files:
NiO_+.5-0.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.46699
--- 3dd001 ---
in  1 files:
NiO_+.5-0.scf::3DD001: 3D* -0.332762453 Ry

4/ Fourth result

--- FER ---
in  1 files:
NiO_+.5-0.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.46699
--- 3d ---
in  1 files:
NiO_+.5-0.scf::3D 001: 3D  -0.333786554 Ry

When i have applied the equation i did'nt find the same result as in the paper

My result is U= 0.314 Ry

Then i think i have made mistake but i don't know where?

My best regards




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[Wien] Fwd: Error while running +/- 0.5e calculation

2015-01-03 Thread Abed Reg
-

Yurko Natanzon
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Yurko+Natanzon%22
Wed,
18 Jun 2008 20:34:21 +0200
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=date:20080618

but i didn't find reply.

When i wanted to do same calculation (same example:NiO) with the same
files , i found this error in the file uplapw1.error

'SELECT' - no energy limits found for L=
1
 'SELECT' - E-bottom   -1.51500   E-top -200.0


Can any one help me to fix this error

best regards


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Re: [Wien] Error while running +/- 0.5e calculation

2015-01-03 Thread Abed Reg
Dear wien2k users

I have found this mail send by

Yurko Natanzon
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Yurko+Natanzon%22
Wed,
18 Jun 2008 20:34:21 +0200
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=date:20080618

but i didn't find reply.

When i wanted to do same calculation (same example:NiO) with the same

'SELECT' - no energy limits found for L=
1
 'SELECT' - E-bottom   -1.51500   E-top
-200.0

Best regards
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[Wien] Calculating the room temperature properties with LDA+U OR GGA+U methods

2014-12-30 Thread Abed Reg
Dear wien2k's users

as Rocquefelet said 

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

Can we use theses methodes to calculate the room temperature properties

of a material if we reproduce the room temperature lattice constants
with the parameter U

best wishes


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[Wien] How to set the d orbitals to do calculation with LDA+U

2014-12-27 Thread Abed Reg
Dear wien2k users

I'm doing a calculation of transition-metal material NiO with the LDA+U
methode and I want to know how to set the correlated states (d orbitals) .

I will be very grateful

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Re: [Wien] RE How to do the different magnetic calculation for a material (for example:NiO)

2014-12-25 Thread Abed Reg
Thanks Lyudmila
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Lyudmila+Dobysheva%22
for your reply

I agree with you 
in text they call it nonmagnetic, and only in Figs they write para.

As Dr Blaha said, non magnetic phase is not the paramagnetic one.

Now I want to know how to determine the dimension of the supercell for the
four types of antiferromagnetism?

Best wishes

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Re: [Wien] RE How to do the different magnetic calculation for a material (for example:NiO)

2014-12-24 Thread Abed Reg
Thanks Mr Delamora for your reply

But I want to know how to do a paramagnetic calculation

A paramagnetic calculation is a non magnetic one or not?

Thanks
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Re: [Wien] RE How to do the different magnetic calculation for a material (for example:NiO)

2014-12-24 Thread Abed Reg
Thanks Mr Postnikov and Mr Delamora for your replies

I have some questions:

1/ How to choose the supercell dimension for the different types of
antiferromagnetic calculation: 2x1x1 , 1x2x1 or 1x1x2 ?

2/ I found in some documentation that they have done a paramagnetic
calculation with wien2k code like what's mentionned below:


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Re: [Wien] RE How to do the different magnetic calculation for a material (for example:NiO)

2014-12-24 Thread Abed Reg
Here is the link for the file

*FILE
https://mail-attachment.googleusercontent.com/attachment/u/0/?ui=2ik=81028ca901view=attth=14a7d70d1a59f410attid=0.1disp=saferealattid=f_i4305u8v0zwsadnir=2saduie=AG9B_P9LHGqaCRteydHS2SGpzg9Xsadet=1419444248990sads=nJsudRIrw3kPD6W3fbD6EX8wJAQ*

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[Wien] RE How to do the different magnetic calculation for a material (for example:NiO)

2014-12-23 Thread Abed Reg
I want to do a magnetic calculation for the NiO in NaCl structure.
I know how to do a ferromagnetic calculation and I know that the
antiferromagnetic calculation need to use supercell but how to do that?
I want to do a paramagnetic calculation but I don't know how to do it and
as dr Blaha said that a paramagnetic calculation is not a non magnetic one.
I want also to do a diamagnetic calculation if it's possible.

Thanks

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[Wien] How to do the different magnetic calculation for a material (for example:NiO)

2014-12-22 Thread Abed Reg
Dear Wien2k users

I'm a beginner in the magnetic calculation, and I want to know how to do

a paramagnetic, diamagnetic, ferromagnetic and antiferromagnetic
calculation in details?

I will be very gratful.



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Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

2014-12-01 Thread Abed Reg
Thank you again for the detailed explanation.

I have some comments to make


Every one knows that the magnetic ordering of the NaCl structure of NiO is
paramagnetic, while that of the rhombohedral structure is antiferromagnetic.

But, my question is about if we have no information about the material. We
have to study the magnetic nature of the material under different crystal
structures.

Thank you again



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[Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

2014-11-30 Thread Abed Reg
Hello again

How to reproduce this structure of NiO if we consider the two atoms of Ni
(up and dn ) as inequivalent.

Here is the structure

NiO structure
http://4.bp.blogspot.com/-EzItbno5RvU/VHi-n_0yT5I/AJk/Hyf7Qhg_3ao/s1600/Antiferro-NiO.png
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Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

2014-11-30 Thread Abed Reg
Thank you Mr Delamora for your reply

First, we can create the structure of Cr with 2 ways:

1- with one atom and bcc lattice (0,0,0) or
2- with two atoms and P lattice (0,0,0) and (.5,.5,.5)

But the second way allows us to do the antiferromagnetic calculation by
flipping the spins of one atom.

Sceond, the same thing, normally, for the Ni element.

We can prodce the structure with 2 ways:

1- with one atom and fcc lattice (0,0,0) or

2- with four atoms and P lattice (0,0,0) (1/2,1/2,0) (0,1/2,1/2) (1/2,0,1/2)
Here we can flip the spins of the two atoms of Ni to do the
antiferromagnetic calculation.
Third, i want to do the same thing with the NaCl structure (NiO) . I have
to get two atoms of Ni at least to reproduce te same crystal structure. And
starting with this structure i will determine the equilibrium parameters.
the question still how to reproduce the NaCl structure with two or four
atoms of Ni so we can do antiferromagnetic calculation with this structure.



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Re: [Wien] The number of atoms in antiferromagnetic calculation

2014-11-29 Thread Abed Reg
Thank you Dr pieper and Mr gavin for your replies

What i am doing is just a test of the antiferromagnetic calculation because
i am a beginner. For that i want to know if the calculation lead to these
results.

I tested the two structures and i found the same results.

Structure 1: 166 R-3m

a=5.572783 b=5.72783  c=27.300952
alpha= 90   beta=90 gama=90
Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25)

Structure 2: R

a=5.572783 b=5.72783  c=27.300952
alpha= 90   beta=90 gama=120
Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25)

The question is: are the two structures equivalent?
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Re: [Wien] The number of atoms in antiferromagnetic calculation

2014-11-29 Thread Abed Reg
Thanks Mr Gavin for your contribution and for your help.

Thank you again

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[Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

2014-11-29 Thread Abed Reg
Dear Wien2k users

To do the antiferromagnetic calculation for the bcc  Cr, we use the P cubic
structure with 2 atoms; and for the fcc Ni we use the P cubic structure
with 4 atoms.

If we want to do a antiferromagnetic calculation for NaCl cubic structure
with 2 atoms, what will be the structure in cubic system?




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Re: [Wien] The number of atoms in antiferromagnetic calculation

2014-11-28 Thread Abed Reg
I have used the structure below for the calculation using the Wien2K-2008
and i found the results as follow:

MMINT: 0.
MMI001: 1.200
MMI002: -1.20
MMI003: 0.00
MMTOT: 0.000

ENE= - 6372.681304 Ry

I want to know if the results are true

-- 


*Mr: A.ReggadLaboratoire de Génie Physique*

*Université Ibn Khaldoun Tiaret*
*Algerie*
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Re: [Wien] The number of atoms in antiferromagnetic calculation

2014-11-28 Thread Abed Reg
I have forgoten to mention the structure i used to have the previous
results.

The structure is the one given as an example in the userguide.


-- 



*Mr: A.ReggadLaboratoire de Génie Physique*

*Université Ibn Khaldoun - Tiaret*
*Algerie*
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[Wien] The number of atoms in antiferromagnetic calculation

2014-11-27 Thread Abed Reg
Wein users,

I'm trying to do a antiferromagnetic calculation for the compound NiO.

I have found two structure files:

the first with three atoms ( two atoms of Ni and one atom of O.

the second with four atoms (two atoms of Ni and two atoms of O).

I want to know whitch file to consider? and the space group



- Yes, I have browsed the archives AND READ THE USERS GUIDE and the

FAQ pages Peter provides, but I couldn't solve my problem that way.
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