Re: [Wien] Graphene + M

[Lyudmila Dobysheva via Wien]

08.03.2024 21:26, delamora wrote:

I am trying to add atoms on top of graphene.
Since it is a weak bond I need to use Non Local Van der Waals functional
so I add Grafeno-M.innlvdw
and run
nohup run -p -nlvdw -NI &
and then
nohup run -p -nlvdw -NI -min -fc 1 &
What happens is that the forces start to increase, so I run
nohup run -p -nlvdw -NI &
and when I run
nohup run -p -nlvdw -NI -min -fc 1 &
the forces are small again, but they increase again, and so on.


It's not quite clear: forces start to increase and move the atom further 
from the atomic plain of carbon?
What happens next? There should be a minimum force in the center between 
the planes and the second=third place close to the plane. Or the atom 
tends to enter the carbon plane?

What is distance between the planes?
Where is the starting position of the added atom?
I'd start from usual calculation, without nlvdw. And then repeat with nlvdw.

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
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] Graphene + M

[Laurence Marks]

You are fundamentally misunderstanding what is taking place. You should not
be worried that the forces appear to be increasing. Please read *Mixing for
Dummies* carefully. Then read it a second time. Don't fiddle with case.inM,
the program almost certainly is doing a good job.

In DFT the energy is only variational at the final, converged density,
before then what Wien2k reports may be higher or lower than the true
energy. Also the forces are only accurate at the final converged density,
not before. THis is not standard optimization when you are always
improving, it is much more subtle.

On Sat, Mar 9, 2024 at 1:27 AM delamora  wrote:

> Dear WIEN2k community
> I am trying to add atoms on top of graphene.
> Since it is a weak bond I need to use Non Local Van der Waals functional
> so I add
> Grafeno-M.innlvdw
> and run
> nohup run -p -nlvdw -NI &
> and then
> nohup run -p -nlvdw -NI -min -fc 1 &
> What happens is that the forces start to increase, so I run
> nohup run -p -nlvdw -NI &
> and when I run
> nohup run -p -nlvdw -NI -min -fc 1 &
> the forces are small again, but they increase again, and so on.
> Is there a way so that the forces do not increase?
> Should I modify
> Grafeno-M.inM
>
> Saludos
>
> Pablo
>
>
> ___
> 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
>


-- 
Professor Laurence Marks (Laurie)
Northwestern University
Webpage  and Google Scholar link

"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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[Wien] Graphene + M

[delamora]

Dear WIEN2k community
I am trying to add atoms on top of graphene.
Since it is a weak bond I need to use Non Local Van der Waals functional
so I add
Grafeno-M.innlvdw
and run
nohup run -p -nlvdw -NI &
and then
nohup run -p -nlvdw -NI -min -fc 1 &
What happens is that the forces start to increase, so I run
nohup run -p -nlvdw -NI &
and when I run
nohup run -p -nlvdw -NI -min -fc 1 &
the forces are small again, but they increase again, and so on.
Is there a way so that the forces do not increase?
Should I modify
Grafeno-M.inM

Saludos

Pablo


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Re: [Wien] Graphene + M

[Laurence Marks]

What I said about forces is general.

--
Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gJ=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Thu, Feb 22, 2024, 06:21 delamora  wrote:

> Thank you Professor Marks,
> If I use "-min" without "so", the results are good?
> Can I use the other option "min_lapw" with"so"?
>
> Saludos
>
> Pablo
> --
> *De:* Wien  en nombre de
> Laurence Marks 
> *Enviado:* miércoles, 21 de febrero de 2024 12:29 p. m.
> *Para:* A Mailing list for WIEN2k users 
> *Asunto:* Re: [Wien] Graphene + M
>
> You cannot use -min for atoms for which you have -so as the forces in -so
> are incorrect. The only time you can combine the two is if the atom(s) for
> which you are adding -so cannot move.
>
> --
> Professor Laurence Marks (Laurie)
> Northwestern University
> www.numis.northwestern.edu
> https://scholar.google.com/citations?user=zmHhI9gJ=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Thu, Feb 22, 2024, 00:37 delamora  wrote:
>
>
> Dear WIEN2k community
> I am trying to add atoms on top of graphene.
> Since it is a weak bond I need to use Non Local Van der Waals functional
> so I add
> Grafeno-M.innlvdw
> and run
> nohup run -so -p -nlvdw -NI -min -fc 1 &
> What happens is that when M is above C the system converges.
> But if M it is put above the C hexagon, then M migrates from one hexagon
> to the next, and continues migrating.
> I was expecting it to stop and stabilize above the center of the C hexagon.
>
> Saludos
>
> Pablo
> ___
> 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
>
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Re: [Wien] Graphene + M

[delamora]

Thank you Professor Marks,
If I use "-min" without "so", the results are good?
Can I use the other option "min_lapw" with"so"?

Saludos

Pablo

De: Wien  en nombre de Laurence Marks 

Enviado: miércoles, 21 de febrero de 2024 12:29 p. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] Graphene + M

You cannot use -min for atoms for which you have -so as the forces in -so are 
incorrect. The only time you can combine the two is if the atom(s) for which 
you are adding -so cannot move.

--
Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
https://scholar.google.com/citations?user=zmHhI9gJ=en
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Thu, Feb 22, 2024, 00:37 delamora 
mailto:delam...@unam.mx>> wrote:

Dear WIEN2k community
I am trying to add atoms on top of graphene.
Since it is a weak bond I need to use Non Local Van der Waals functional
so I add
Grafeno-M.innlvdw
and run
nohup run -so -p -nlvdw -NI -min -fc 1 &
What happens is that when M is above C the system converges.
But if M it is put above the C hexagon, then M migrates from one hexagon to the 
next, and continues migrating.
I was expecting it to stop and stabilize above the center of the C hexagon.

Saludos

Pablo
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Re: [Wien] Graphene + M

[Laurence Marks]

You cannot use -min for atoms for which you have -so as the forces in -so
are incorrect. The only time you can combine the two is if the atom(s) for
which you are adding -so cannot move.

--
Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gJ=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Thu, Feb 22, 2024, 00:37 delamora  wrote:

>
> Dear WIEN2k community
> I am trying to add atoms on top of graphene.
> Since it is a weak bond I need to use Non Local Van der Waals functional
> so I add
> Grafeno-M.innlvdw
> and run
> nohup run -so -p -nlvdw -NI -min -fc 1 &
> What happens is that when M is above C the system converges.
> But if M it is put above the C hexagon, then M migrates from one hexagon
> to the next, and continues migrating.
> I was expecting it to stop and stabilize above the center of the C hexagon.
>
> Saludos
>
> Pablo
> ___
> 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
>
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[Wien] Graphene + M

[delamora]

Dear WIEN2k community
I am trying to add atoms on top of graphene.
Since it is a weak bond I need to use Non Local Van der Waals functional
so I add
Grafeno-M.innlvdw
and run
nohup run -so -p -nlvdw -NI -min -fc 1 &
What happens is that when M is above C the system converges.
But if M it is put above the C hexagon, then M migrates from one hexagon to the 
next, and continues migrating.
I was expecting it to stop and stabilize above the center of the C hexagon.

Saludos

Pablo
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Re: [Wien] Graphene bandstructure

[Islam, Md F]

Hi Xavier,

Thanks for attaching the cif file. You are right that I didn't consider any 
particular
symmetry. I just built the structure with the known lattice parameters from the 
literature.
I thought if I have correct structure I would get correct SCF result even if I 
don't take 
advantage of all available symmetry, even though it takes more time. Anyway, I 
will
try with this structure now.


Best regards,
Fhokrul  



From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Xavier Rocquefelte 
[xavier.rocquefe...@univ-rennes1.fr]
Sent: Wednesday, December 23, 2015 6:54 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

Dear Fhokrul
Your structure looks strange to me. The angle is 60° and not 120° and it seems 
that you do not take benefit of the symetry.
Here is a cif file of graphene based on the graphite structure in which I have 
simply increase the c parameter.
The structure you are using may explain why you still have a gap (symetry 
problem).
Best Regards
Xavier


#==

# CRYSTAL DATA

#--

data_VESTA_phase_1


_pd_phase_name 'C'
_cell_length_a 2.45600
_cell_length_b 2.45600
_cell_length_c 15.0
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  120
_symmetry_space_group_name_H-M 'P 63 m c'
_symmetry_Int_Tables_number186

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.00  0.00  0.00 Biso  1.00 C
C2 1.0 0.33  0.67  0.00 Biso  1.00 C



"Islam, Md F" <isl...@uta.edu> a écrit :

> Sorry, in my earlier email, I meant to say with 30 x 30 x 1 mesh, gap
> is smaller but
> it doesn't close completely.
>
> Thanks,
> Fhokrul
>
>
> 
> From: wien-boun...@zeus.theochem.tuwien.ac.at
> [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Islam, Md F
> [isl...@uta.edu]
> Sent: Wednesday, December 23, 2015 6:22 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Graphene bandstructure
>
> Hi Prof Blaha,
>
> Here is the structure I am using. I tried to be as precise as
> possible with position coordinates.
> I think size of the vacuum is sufficiently large so that
> supercell-supercell interaction is negligible.
> So far what I have got is that with LDA xc if I use 25 x 25 x 1
> k-mesh there is a gap at the Fermi
> level (which passes through K point) but if I use 30 x 30 x 1 k-mesh,
> gap closes but DOS is not
> zero at the Fermi level (about 0.001/eV). Please let me know if I am
> doing anything wrong with
> this calculation.
>
>
> Thanks,
> Fhokrul
>
>
> Graphene
> P LATTICE,NONEQUIV.ATOMS: 2
> MODE OF CALC=RELA unit=bohr
> 4.647800 4.647800 30.00 90.00 90.00 60.00
> ATOM -1: X=0. Y=0. Z=0.5000
>  MULT= 1 ISPLIT= 8
> C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>0.000 1.000 0.000
>0.000 0.000 1.000
> ATOM -2: X=0.6667 Y=0.6667 Z=0.5000
>  MULT= 1 ISPLIT= 8
> C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
> LOCAL ROT MATRIX: 1.000 0.000 0.000
> 0.000 1.000 0.000
> 0.000 0.000 1.000
> 12 NUMBER OF SYMMETRY OPERATIONS
> -1-1 0 0.
> 0 1 0 0.
> 0 0-1 0.
> 1
> -1-1 0 0.
> 0 1 0 0.
> 0 0 1 0.
> 2
> -1-1 0 0.
> 1 0 0 0.
> 0 0-1 0.
> 3
> -1-1 0 0.
> 1 0 0 0.
> 0 0 1 0.
> 4
> 0 1 0 0.
> -1-1 0 0.
> 0 0-1 0.
> 5
> 0 1 0 0.
> -1-1 0 0.
> 0 0 1 0.
> 6
> 0 1 0 0.
> 1 0 0 0.
> 0 0-1 0.
> 7
> 0 1 0 0.
> 1 0 0 0.
> 0 0 1 0.
> 8
> 1 0 0 0.
> -1-1 0 0.
> 0 0-1 0.
> 9
> 1 0 0 0.0

Re: [Wien] Graphene bandstructure

[Islam, Md F]

Thank you very much for your suggestions/comments. 

a) I will create a new structure with H symmetry.

b) I actually answered in one of my previous emails that I have calculated 
the gap from bandstructure. Using xmgrace I zoomed in on K point
and found that there is a gap. I tried to use :GAP as you mentioned
before but mesh size was probably not compatible with the pattern you
mentioned, so I didn't get anything.

Thanks again,
Fhokrul





From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Wednesday, December 23, 2015 6:57 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

a) As expected, something is wrong with your structure.

It should be a hexagonal lattice   (H  and not P) and the angle gamma
should be 120 and not 60, and also the positions need to be changed then.

With an "H" lattice, wien2k keeps the symmetry properly and is less
affected by rounding errors.

b) And secondly, you did not answer, how you got the "gap" (from
scf-file, output1 or bandstructure or DOS ???)

Forget DOS (there is a smearing parameter set by default !)

when you use a H lattice and meshes which can be divided by 3 (because K
has 1/3,1/3,0 coordinates and only with  a mesh like 3 3 1, 6 6 1, 9 9
1, ...   the "K"-point is in the mesh), you can use :GAP from scf,
otherwise NOT.  (best is to use a mesh conpatible with 2 and 3, so 6,6,1
or 12,12,1 ..., because this includes also the M point.



On 12/23/2015 01:22 PM, Islam, Md F wrote:
> Hi Prof Blaha,
>
>  Here is the structure I am using. I tried to be as precise as possible 
> with position coordinates.
> I think size of the vacuum is sufficiently large so that supercell-supercell 
> interaction is negligible.
> So far what I have got is that with LDA xc if I use 25 x 25 x 1 k-mesh there 
> is a gap at the Fermi
> level (which passes through K point) but if I use 30 x 30 x 1 k-mesh, gap 
> closes but DOS is not
> zero at the Fermi level (about 0.001/eV). Please let me know if I am doing 
> anything wrong with
> this calculation.
>
>
> Thanks,
> Fhokrul
>
>
> Graphene
> P LATTICE,NONEQUIV.ATOMS: 2
> MODE OF CALC=RELA unit=bohr
> 4.647800 4.647800 30.00 90.00 90.00 60.00
> ATOM -1: X=0. Y=0. Z=0.5000
>   MULT= 1 ISPLIT= 8
> C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
> 0.000 1.000 0.000
> 0.000 0.000 1.000
> ATOM -2: X=0.6667 Y=0.6667 Z=0.5000
>   MULT= 1 ISPLIT= 8
> C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
> LOCAL ROT MATRIX: 1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> 12 NUMBER OF SYMMETRY OPERATIONS
> -1-1 0 0.
> 0 1 0 0.
> 0 0-1 0.
> 1
> -1-1 0 0.
> 0 1 0 0.
> 0 0 1 0.
> 2
> -1-1 0 0.
> 1 0 0 0.
> 0 0-1 0.
> 3
> -1-1 0 0.
> 1 0 0 0.
> 0 0 1 0.
> 4
> 0 1 0 0.
> -1-1 0 0.
> 0 0-1 0.
> 5
> 0 1 0 0.
> -1-1 0 0.
> 0 0 1 0.
> 6
> 0 1 0 0.
> 1 0 0 0.
> 0 0-1 0.
> 7
> 0 1 0 0.
> 1 0 0 0.
> 0 0 1 0.
> 8
> 1 0 0 0.
> -1-1 0 0.
> 0 0-1 0.
> 9
> 1 0 0 0.
> -1-1 0 0.
> 0 0 1 0.
> 10
> 1 0 0 0.
> 0 1 0 0.
> 0 0-1 0.
> 11
> 1 0 0 0.
> 0 1 0 0.
> 0 0 1 0.
> 12
>
>
>
>
> ____
> From: wien-boun...@zeus.theochem.tuwien.ac.at 
> [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
> [pbl...@theochem.tuwien.ac.at]
> Sent: Tuesday, December 22, 2015 3:29 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Graphene bandstructure
>
> The two eigenvalues at K must be identical by symmetry.
>
> If you have a splitting of some meV it means that your structure is
> slightly wrong.
>
> Typical errors: positions of 1/3 and 2/3 must be given in full precision.
>0.   is NOT 1/3
>
> Am 22.12.2015 um 20:31 schrieb Islam, Md F:
>> Hi Prof Blaha,
>>
>>   I have got the gap from plotting bandstructure as well as DOS 
>> calculations.
>> I can see the linear dispersion at the K point just like the way it is 
>> suppos

Re: [Wien] Graphene bandstructure

[Laurence Marks]

As a small addendum, you may also need to ensure that the fft size in lapw0
(via case.in0) is a multiple of 6 along a & b to preserve equivalence of
atoms.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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
On Dec 23, 2015 06:57, "Peter Blaha" <pbl...@theochem.tuwien.ac.at> wrote:

> a) As expected, something is wrong with your structure.
>
> It should be a hexagonal lattice   (H  and not P) and the angle gamma
> should be 120 and not 60, and also the positions need to be changed then.
>
> With an "H" lattice, wien2k keeps the symmetry properly and is less
> affected by rounding errors.
>
> b) And secondly, you did not answer, how you got the "gap" (from
> scf-file, output1 or bandstructure or DOS ???)
>
> Forget DOS (there is a smearing parameter set by default !)
>
> when you use a H lattice and meshes which can be divided by 3 (because K
> has 1/3,1/3,0 coordinates and only with  a mesh like 3 3 1, 6 6 1, 9 9
> 1, ...   the "K"-point is in the mesh), you can use :GAP from scf,
> otherwise NOT.  (best is to use a mesh conpatible with 2 and 3, so 6,6,1
> or 12,12,1 ..., because this includes also the M point.
>
>
>
> On 12/23/2015 01:22 PM, Islam, Md F wrote:
> > Hi Prof Blaha,
> >
> >  Here is the structure I am using. I tried to be as precise as
> possible with position coordinates.
> > I think size of the vacuum is sufficiently large so that
> supercell-supercell interaction is negligible.
> > So far what I have got is that with LDA xc if I use 25 x 25 x 1 k-mesh
> there is a gap at the Fermi
> > level (which passes through K point) but if I use 30 x 30 x 1 k-mesh,
> gap closes but DOS is not
> > zero at the Fermi level (about 0.001/eV). Please let me know if I am
> doing anything wrong with
> > this calculation.
> >
> >
> > Thanks,
> > Fhokrul
> >
> >
> > Graphene
> > P LATTICE,NONEQUIV.ATOMS: 2
> > MODE OF CALC=RELA unit=bohr
> > 4.647800 4.647800 30.00 90.00 90.00 60.00
> > ATOM -1: X=0. Y=0. Z=0.5000
> >   MULT= 1 ISPLIT= 8
> > C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
> > LOCAL ROT MATRIX:1.000 0.000 0.000
> > 0.000 1.000 0.000
> > 0.000 0.000 1.000
> > ATOM -2: X=0.6667 Y=0.6667 Z=0.5000
> >   MULT= 1 ISPLIT= 8
> > C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
> > LOCAL ROT MATRIX: 1.000 0.000 0.000
> >  0.000 1.000 0.000
> >  0.000 0.000 1.000
> > 12 NUMBER OF SYMMETRY OPERATIONS
> > -1-1 0 0.
> > 0 1 0 0.
> > 0 0-1 0.
> > 1
> > -1-1 0 0.
> > 0 1 0 0.
> > 0 0 1 0.
> > 2
> > -1-1 0 0.
> > 1 0 0 0.
> > 0 0-1 0.
> > 3
> > -1-1 0 0.
> > 1 0 0 0.
> > 0 0 1 0.
> > 4
> > 0 1 0 0.
> > -1-1 0 0.
> > 0 0-1 0.
> > 5
> > 0 1 0 0.
> > -1-1 0 0.
> > 0 0 1 0.
> > 6
> > 0 1 0 0.
> > 1 0 0 0.
> > 0 0-1 0.
> > 7
> > 0 1 0 0.
> > 1 0 0 0.
> > 0 0 1 0.
> > 8
> > 1 0 0 0.
> > -1-1 0 0.
> > 0 0-1 0.0000
> > 9
> > 1 0 0 0.
> > -1-1 0 0.
> > 0 0 1 0.
> > 10
> > 1 0 0 0.
> > 0 1 0 0.
> > 0 0-1 0.
> > 11
> > 1 0 0 0.
> > 0 1 0 0.
> > 0 0 1 0.
> > 12
> >
> >
> >
> >
> > 
> > From: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [
> pbl...@theochem.tuwien.ac.at]
> > Sent: Tuesday, December 22, 2015 3:29 PM
> > To: A Mailing list for WIEN2k users
> > Subject: Re: [Wien] Graphene bandstructure
> >
> > The two eigenvalues at K must be identical by symmetry.
> >
> > If you have a splitting of some meV it means that your structure is
> > slightly wrong.
> >
> > Typical e

Re: [Wien] Graphene bandstructure

[Islam, Md F]

It is multiple of 6  along a & b in case.in0 file.

Thanks,
Fhokrul



From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks 
[laurence.ma...@gmail.com]
Sent: Wednesday, December 23, 2015 7:04 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

As a small addendum, you may also need to ensure that the fft size in lapw0 
(via case.in0) is a multiple of 6 along a & b to preserve equivalence of atoms.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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

On Dec 23, 2015 06:57, "Peter Blaha" 
<pbl...@theochem.tuwien.ac.at<mailto:pbl...@theochem.tuwien.ac.at>> wrote:
a) As expected, something is wrong with your structure.

It should be a hexagonal lattice   (H  and not P) and the angle gamma
should be 120 and not 60, and also the positions need to be changed then.

With an "H" lattice, wien2k keeps the symmetry properly and is less
affected by rounding errors.

b) And secondly, you did not answer, how you got the "gap" (from
scf-file, output1 or bandstructure or DOS ???)

Forget DOS (there is a smearing parameter set by default !)

when you use a H lattice and meshes which can be divided by 3 (because K
has 1/3,1/3,0 coordinates and only with  a mesh like 3 3 1, 6 6 1, 9 9
1, ...   the "K"-point is in the mesh), you can use :GAP from scf,
otherwise NOT.  (best is to use a mesh conpatible with 2 and 3, so 6,6,1
or 12,12,1 ..., because this includes also the M point.



On 12/23/2015 01:22 PM, Islam, Md F wrote:
> Hi Prof Blaha,
>
>  Here is the structure I am using. I tried to be as precise as possible 
> with position coordinates.
> I think size of the vacuum is sufficiently large so that supercell-supercell 
> interaction is negligible.
> So far what I have got is that with LDA xc if I use 25 x 25 x 1 k-mesh there 
> is a gap at the Fermi
> level (which passes through K point) but if I use 30 x 30 x 1 k-mesh, gap 
> closes but DOS is not
> zero at the Fermi level (about 0.001/eV). Please let me know if I am doing 
> anything wrong with
> this calculation.
>
>
> Thanks,
> Fhokrul
>
>
> Graphene
> P LATTICE,NONEQUIV.ATOMS: 2
> MODE OF CALC=RELA unit=bohr
> 4.647800 4.647800 30.00 90.00 90.00 60.00
> ATOM -1: X=0. Y=0. Z=0.5000
>   MULT= 1 ISPLIT= 8
> C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
> 0.000 1.000 0.000
> 0.000 0.000 1.000
> ATOM -2: X=0.6667 Y=0.6667 Z=0.5000
>   MULT= 1 ISPLIT= 8
> C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
> LOCAL ROT MATRIX: 1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> 12 NUMBER OF SYMMETRY OPERATIONS
> -1-1 0 0.
> 0 1 0 0.
> 0 0-1 0.
> 1
> -1-1 0 0.
> 0 1 0 0.
> 0 0 1 0.
> 2
> -1-1 0 0.
> 1 0 0 0.
> 0 0-1 0.
> 3
> -1-1 0 0.
> 1 0 0 0.
> 0 0 1 0.
> 4
> 0 1 0 0.
> -1-1 0 0.
> 0 0-1 0.
> 5
> 0 1 0 0.
> -1-1 0 0.
> 0 0 1 0.
> 6
> 0 1 0 0.
> 1 0 0 0.
> 0 0-1 0.
> 7
> 0 1 0 0.
> 1 0 0 0.
> 0 0 1 0.
> 8
> 1 0 0 0.
> -1-1 0 0.
> 0 0-1 0.
> 9
> 1 0 0 0.
> -1-1 0 0.
> 0 0 1 0.
> 10
> 1 0 0 0.
> 0 1 0 0.
> 0 0-1 0.
> 11
> 1 0 0 0.
> 0 1 0 0.
> 0 0 1 0.
> 12
>
>
>
>
> 
> From: 
> wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
>  
> [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
>  On Behalf Of Peter Blaha 
> [pbl...@theochem.tuwien.ac.at<mailto:pbl...@theochem.tuwien.ac.at>]
> Sent: Tuesday, December 22, 2015 3:29 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Graphene bandstructure
>
> The two eigenvalues at K must be identical by symmetry.
>
> If you have a splitting of some meV it means that your structure is
> slightly wro

Re: [Wien] Graphene bandstructure

[Islam, Md F]

Hi Prof Blaha,

Here is the structure I am using. I tried to be as precise as possible with 
position coordinates. 
I think size of the vacuum is sufficiently large so that supercell-supercell 
interaction is negligible.
So far what I have got is that with LDA xc if I use 25 x 25 x 1 k-mesh there is 
a gap at the Fermi 
level (which passes through K point) but if I use 30 x 30 x 1 k-mesh, gap 
closes but DOS is not 
zero at the Fermi level (about 0.001/eV). Please let me know if I am doing 
anything wrong with
this calculation.


Thanks,
Fhokrul


Graphene 
P LATTICE,NONEQUIV.ATOMS: 2 
MODE OF CALC=RELA unit=bohr 
4.647800 4.647800 30.00 90.00 90.00 60.00 
ATOM -1: X=0. Y=0. Z=0.5000
 MULT= 1 ISPLIT= 8
C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0 
LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000 1.000
ATOM -2: X=0.6667 Y=0.6667 Z=0.5000
 MULT= 1 ISPLIT= 8
C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0 
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
12 NUMBER OF SYMMETRY OPERATIONS
-1-1 0 0.
0 1 0 0.
0 0-1 0.
1
-1-1 0 0.
0 1 0 0.
0 0 1 0.
2
-1-1 0 0.
1 0 0 0.
0 0-1 0.
3
-1-1 0 0.
1 0 0 0.
0 0 1 0.
4
0 1 0 0.
-1-1 0 0.
0 0-1 0.
5
0 1 0 0.
-1-1 0 0.
0 0 1 0.
6
0 1 0 0.
1 0 0 0.
0 0-1 0.
7
0 1 0 0.
1 0 0 0.
0 0 1 0.
8
1 0 0 0.
-1-1 0 0.
0 0-1 0.
9
1 0 0 0.
-1-1 0 0.
0 0 1 0.
10
1 0 0 0.
0 1 0 0.
0 0-1 0.
11
1 0 0 0.
0 1 0 0.
0 0 1 0.
12





From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Tuesday, December 22, 2015 3:29 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

The two eigenvalues at K must be identical by symmetry.

If you have a splitting of some meV it means that your structure is
slightly wrong.

Typical errors: positions of 1/3 and 2/3 must be given in full precision.
  0.   is NOT 1/3

Am 22.12.2015 um 20:31 schrieb Islam, Md F:
> Hi Prof Blaha,
>
>  I have got the gap from plotting bandstructure as well as DOS 
> calculations.
> I can see the linear dispersion at the K point just like the way it is 
> suppose to be
> when I plot all the bands in eV range. But if I zoom in at the K point in meV 
> range,
> I can see the gap.
>
> I don't think there is anything wrong with the structure. I did check all 
> bond lengths,
> angles before I ran the calculations and they are correct. I suspect I may 
> have to adjust
> parameters. I started to see some difference with LDA xc functional with 
> larger k mesh.
>
>
> Thanks,
> Fhokrul
>
>
>
>
> 
> From: wien-boun...@zeus.theochem.tuwien.ac.at 
> [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
> [pbl...@theochem.tuwien.ac.at]
> Sent: Tuesday, December 22, 2015 11:35 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Graphene bandstructure
>
> Graphene is metallic by "symmetry", i.e. EF is at a 2-fold eigenvalue at
> the K-point and bands cross with a linear dispersion.
>
>   From where do you know that graphene has a gap in your calculations ??
>
>   From :gap in the scf file or from plotting the bandstructure or ...
>
> It the state at K is not degenerate, you have the wrong symmetry and are
> not doing graphene.
>
> Am 22.12.2015 um 16:51 schrieb Islam, Md F:
>> Hi,
>>
>>I am trying to do a bandstructure calculation of graphene to check if 
>> I can
>> reproduce results discussed in literature (I am using a unit cell of 2 
>> atoms).
>> With spin-orbit coupling, there should be a gap of the order of few micro-eV
>> and without spin-orbit, there should not be any gap at Dirac point. But I am
>> getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
>> very dense mesh but the gap does not close. So I am wondering if anyone
>> have any suggestion about how to do it in Wien2k.
>>
>>
>> Thanks,
>> Fhokrul
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at: 

Re: [Wien] Graphene bandstructure

[Islam, Md F]

Sorry, in my earlier email, I meant to say with 30 x 30 x 1 mesh, gap is 
smaller but
it doesn't close completely.

Thanks,
Fhokrul



From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Islam, Md F 
[isl...@uta.edu]
Sent: Wednesday, December 23, 2015 6:22 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

Hi Prof Blaha,

Here is the structure I am using. I tried to be as precise as possible with 
position coordinates.
I think size of the vacuum is sufficiently large so that supercell-supercell 
interaction is negligible.
So far what I have got is that with LDA xc if I use 25 x 25 x 1 k-mesh there is 
a gap at the Fermi
level (which passes through K point) but if I use 30 x 30 x 1 k-mesh, gap 
closes but DOS is not
zero at the Fermi level (about 0.001/eV). Please let me know if I am doing 
anything wrong with
this calculation.


Thanks,
Fhokrul


Graphene
P LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=bohr
4.647800 4.647800 30.00 90.00 90.00 60.00
ATOM -1: X=0. Y=0. Z=0.5000
 MULT= 1 ISPLIT= 8
C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000 1.000
ATOM -2: X=0.6667 Y=0.6667 Z=0.5000
 MULT= 1 ISPLIT= 8
C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
12 NUMBER OF SYMMETRY OPERATIONS
-1-1 0 0.
0 1 0 0.
0 0-1 0.
1
-1-1 0 0.
0 1 0 0.
0 0 1 0.
2
-1-1 0 0.
1 0 0 0.
0 0-1 0.
3
-1-1 0 0.
1 0 0 0.
0 0 1 0.
4
0 1 0 0.
-1-1 0 0.
0 0-1 0.
5
0 1 0 0.
-1-1 0 0.
0 0 1 0.
6
0 1 0 0.
1 0 0 0.
0 0-1 0.
7
0 1 0 0.
1 0 0 0.
0 0 1 0.
8
1 0 0 0.
-1-1 0 0.
0 0-1 0.
9
1 0 0 0.
-1-1 0 0.
0 0 1 0.
10
1 0 0 0.
0 1 0 0.
0 0-1 0.
11
1 0 0 0.
0 1 0 0.
0 0 1 0.
12





From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Tuesday, December 22, 2015 3:29 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

The two eigenvalues at K must be identical by symmetry.

If you have a splitting of some meV it means that your structure is
slightly wrong.

Typical errors: positions of 1/3 and 2/3 must be given in full precision.
  0.   is NOT 1/3

Am 22.12.2015 um 20:31 schrieb Islam, Md F:
> Hi Prof Blaha,
>
>  I have got the gap from plotting bandstructure as well as DOS 
> calculations.
> I can see the linear dispersion at the K point just like the way it is 
> suppose to be
> when I plot all the bands in eV range. But if I zoom in at the K point in meV 
> range,
> I can see the gap.
>
> I don't think there is anything wrong with the structure. I did check all 
> bond lengths,
> angles before I ran the calculations and they are correct. I suspect I may 
> have to adjust
> parameters. I started to see some difference with LDA xc functional with 
> larger k mesh.
>
>
> Thanks,
> Fhokrul
>
>
>
>
> 
> From: wien-boun...@zeus.theochem.tuwien.ac.at 
> [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
> [pbl...@theochem.tuwien.ac.at]
> Sent: Tuesday, December 22, 2015 11:35 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Graphene bandstructure
>
> Graphene is metallic by "symmetry", i.e. EF is at a 2-fold eigenvalue at
> the K-point and bands cross with a linear dispersion.
>
>   From where do you know that graphene has a gap in your calculations ??
>
>   From :gap in the scf file or from plotting the bandstructure or ...
>
> It the state at K is not degenerate, you have the wrong symmetry and are
> not doing graphene.
>
> Am 22.12.2015 um 16:51 schrieb Islam, Md F:
>> Hi,
>>
>>I am trying to do a bandstructure calculation of graphene to check if 
>> I can
>> reproduce results discussed in literature (I am using a unit cell of 2 
>> atoms).
>> With spin-orbit coupling, there should be a gap of the order of few micro-eV
>> and without spin-orbit, there should not be any gap at Dirac point. But I am
>> getting a gap of meV even without spin

Re: [Wien] Graphene bandstructure

[Xavier Rocquefelte]

Dear Fhokrul
Your structure looks strange to me. The angle is 60° and not 120° and it seems 
that you do not take benefit of the symetry. 
Here is a cif file of graphene based on the graphite structure in which I have 
simply increase the c parameter. 
The structure you are using may explain why you still have a gap (symetry 
problem). 
Best Regards
Xavier

#==

# CRYSTAL DATA

#--

data_VESTA_phase_1

_pd_phase_name 'C'
_cell_length_a 2.45600
_cell_length_b 2.45600
_cell_length_c 15.0
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  120
_symmetry_space_group_name_H-M 'P 63 m c'
_symmetry_Int_Tables_number    186

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.00  0.00  0.00 Biso  1.00 C
C2 1.0 0.33  0.67  0.00 Biso  1.00 C

"Islam, Md F" <isl...@uta.edu> a écrit :

> Sorry, in my earlier email, I meant to say with 30 x 30 x 1 mesh, gap 
> is smaller but
> it doesn't close completely.
>
> Thanks,
> Fhokrul
>
>
> 
> From: wien-boun...@zeus.theochem.tuwien.ac.at 
> [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Islam, Md F 
> [isl...@uta.edu]
> Sent: Wednesday, December 23, 2015 6:22 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Graphene bandstructure
>
> Hi Prof Blaha,
>
>     Here is the structure I am using. I tried to be as precise as 
> possible with position coordinates.
> I think size of the vacuum is sufficiently large so that 
> supercell-supercell interaction is negligible.
> So far what I have got is that with LDA xc if I use 25 x 25 x 1 
> k-mesh there is a gap at the Fermi
> level (which passes through K point) but if I use 30 x 30 x 1 k-mesh, 
> gap closes but DOS is not
> zero at the Fermi level (about 0.001/eV). Please let me know if I am 
> doing anything wrong with
> this calculation.
>
>
> Thanks,
> Fhokrul
>
>
> Graphene
> P LATTICE,NONEQUIV.ATOMS: 2
> MODE OF CALC=RELA unit=bohr
> 4.647800 4.647800 30.00 90.00 90.00 60.00
> ATOM -1: X=0. Y=0. Z=0.5000
>              MULT= 1 ISPLIT= 8
> C             NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
> LOCAL ROT MATRIX:    1.000 0.000 0.000
>                                0.000 1.000 0.000
>                                0.000 0.000 1.000
> ATOM -2: X=0.6667 Y=0.6667 Z=0.5000
>              MULT= 1 ISPLIT= 8
> C             NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
> LOCAL ROT MATRIX:     1.000 0.000 0.000
>                                 0.000 1.000 0.000
>                                 0.000 0.000 1.000
> 12 NUMBER OF SYMMETRY OPERATIONS
> -1-1 0 0.
> 0 1 0 0.
> 0 0-1 0.
> 1
> -1-1 0 0.
> 0 1 0 0.
> 0 0 1 0.
> 2
> -1-1 0 0.
> 1 0 0 0.
> 0 0-1 0.
> 3
> -1-1 0 0.
> 1 0 0 0.
> 0 0 1 0.
> 4
> 0 1 0 0.
> -1-1 0 0.
> 0 0-1 0.
> 5
> 0 1 0 0.
> -1-1 0 0.
> 0 0 1 0.
> 6
> 0 1 0 0.
> 1 0 0 0.
> 0 0-1 0.
> 7
> 0 1 0 0.
> 1 0 0 0.
> 0 0 1 0.
> 8
> 1 0 0 0.
> -1-1 0 0.
> 0 0-1 0.
> 9
> 1 0 0 0.
> -1-1 0 0.
> 0 0 1 0.
> 10
> 1 0 0 0.
> 0 1 0 0.
> 0 0-1 0.
> 11
> 1 0 0 0.
> 0 1 0 0.
> 0 0 1 0.0000
> 12
>
>
>
>
> 
> From: wien-boun...@zeus.theochem.tuwien.ac.at 
> [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
> [pbl...@theochem.tuwien.ac.at]
> Sent: Tuesday, December 22, 2015 3:29 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Graphene bandstructure
>
> The two eigenvalues at K must be identical by symmetry.
>
> If you have a splitting of some meV it means that your structure is
> slightly wrong.
>
> Typical errors: p

Re: [Wien] Graphene bandstructure

[Peter Blaha]

a) As expected, something is wrong with your structure.

It should be a hexagonal lattice   (H  and not P) and the angle gamma 
should be 120 and not 60, and also the positions need to be changed then.


With an "H" lattice, wien2k keeps the symmetry properly and is less 
affected by rounding errors.


b) And secondly, you did not answer, how you got the "gap" (from 
scf-file, output1 or bandstructure or DOS ???)


Forget DOS (there is a smearing parameter set by default !)

when you use a H lattice and meshes which can be divided by 3 (because K 
has 1/3,1/3,0 coordinates and only with  a mesh like 3 3 1, 6 6 1, 9 9 
1, ...   the "K"-point is in the mesh), you can use :GAP from scf, 
otherwise NOT.  (best is to use a mesh conpatible with 2 and 3, so 6,6,1 
or 12,12,1 ..., because this includes also the M point.




On 12/23/2015 01:22 PM, Islam, Md F wrote:

Hi Prof Blaha,

 Here is the structure I am using. I tried to be as precise as possible 
with position coordinates.
I think size of the vacuum is sufficiently large so that supercell-supercell 
interaction is negligible.
So far what I have got is that with LDA xc if I use 25 x 25 x 1 k-mesh there is 
a gap at the Fermi
level (which passes through K point) but if I use 30 x 30 x 1 k-mesh, gap 
closes but DOS is not
zero at the Fermi level (about 0.001/eV). Please let me know if I am doing 
anything wrong with
this calculation.


Thanks,
Fhokrul


Graphene
P LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=bohr
4.647800 4.647800 30.00 90.00 90.00 60.00
ATOM -1: X=0. Y=0. Z=0.5000
  MULT= 1 ISPLIT= 8
C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -2: X=0.6667 Y=0.6667 Z=0.5000
  MULT= 1 ISPLIT= 8
C NPT= 781 R0=0.0001 RMT= 1.3200 Z: 6.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
12 NUMBER OF SYMMETRY OPERATIONS
-1-1 0 0.
0 1 0 0.
0 0-1 0.
1
-1-1 0 0.
0 1 0 0.
0 0 1 0.
2
-1-1 0 0.
1 0 0 0.
0 0-1 0.
3
-1-1 0 0.
1 0 0 0.
0 0 1 0.
4
0 1 0 0.
-1-1 0 0.
0 0-1 0.
5
0 1 0 0.
-1-1 0 0.
0 0 1 0.
6
0 1 0 0.
1 0 0 0.
0 0-1 0.
7
0 1 0 0.
1 0 0 0.
0 0 1 0.
8
1 0 0 0.
-1-1 0 0.
0 0-1 0.
9
1 0 0 0.
-1-1 0 0.
0 0 1 0.
10
1 0 0 0.
0 1 0 0.
0 0-1 0.
11
1 0 0 0.
0 1 0 0.
0 0 1 0.
12





From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Tuesday, December 22, 2015 3:29 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

The two eigenvalues at K must be identical by symmetry.

If you have a splitting of some meV it means that your structure is
slightly wrong.

Typical errors: positions of 1/3 and 2/3 must be given in full precision.
   0.   is NOT 1/3

Am 22.12.2015 um 20:31 schrieb Islam, Md F:

Hi Prof Blaha,

  I have got the gap from plotting bandstructure as well as DOS 
calculations.
I can see the linear dispersion at the K point just like the way it is suppose 
to be
when I plot all the bands in eV range. But if I zoom in at the K point in meV 
range,
I can see the gap.

 I don't think there is anything wrong with the structure. I did check all 
bond lengths,
angles before I ran the calculations and they are correct. I suspect I may have 
to adjust
parameters. I started to see some difference with LDA xc functional with larger 
k mesh.


Thanks,
Fhokrul





From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Tuesday, December 22, 2015 11:35 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

Graphene is metallic by "symmetry", i.e. EF is at a 2-fold eigenvalue at
the K-point and bands cross with a linear dispersion.

   From where do you know that graphene has a gap in your calculations ??

   From :gap in the scf file or from plotting the bandstructure or ...

It the state at K is not degenerate, you have the wrong symmetry and are
not doing graphene.

Am 22.12.2015 um 16:51 schrieb Islam, Md F:

Hi,

I am trying to do a bandstructure calculation of graphene to check if I 
can
reproduce results discussed in literature (I am using a unit cell of 2 atoms).
With spin-orbit coup

Re: [Wien] Graphene bandstructure

[Islam, Md F]

Hi Prof Blaha,

I have got the gap from plotting bandstructure as well as DOS calculations.
I can see the linear dispersion at the K point just like the way it is suppose 
to be
when I plot all the bands in eV range. But if I zoom in at the K point in meV 
range,
I can see the gap.  

   I don't think there is anything wrong with the structure. I did check all 
bond lengths,
angles before I ran the calculations and they are correct. I suspect I may have 
to adjust 
parameters. I started to see some difference with LDA xc functional with larger 
k mesh.


Thanks,
Fhokrul  
 




From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Tuesday, December 22, 2015 11:35 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

Graphene is metallic by "symmetry", i.e. EF is at a 2-fold eigenvalue at
the K-point and bands cross with a linear dispersion.

 From where do you know that graphene has a gap in your calculations ??

 From :gap in the scf file or from plotting the bandstructure or ...

It the state at K is not degenerate, you have the wrong symmetry and are
not doing graphene.

Am 22.12.2015 um 16:51 schrieb Islam, Md F:
> Hi,
>
>   I am trying to do a bandstructure calculation of graphene to check if I 
> can
> reproduce results discussed in literature (I am using a unit cell of 2 atoms).
> With spin-orbit coupling, there should be a gap of the order of few micro-eV
> and without spin-orbit, there should not be any gap at Dirac point. But I am
> getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
> very dense mesh but the gap does not close. So I am wondering if anyone
> have any suggestion about how to do it in Wien2k.
>
>
> Thanks,
> Fhokrul
> ___
> 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
>

--
--
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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] Graphene bandstructure

[Peter Blaha]

The two eigenvalues at K must be identical by symmetry.

If you have a splitting of some meV it means that your structure is 
slightly wrong.


Typical errors: positions of 1/3 and 2/3 must be given in full precision.
 0.   is NOT 1/3

Am 22.12.2015 um 20:31 schrieb Islam, Md F:

Hi Prof Blaha,

 I have got the gap from plotting bandstructure as well as DOS calculations.
I can see the linear dispersion at the K point just like the way it is suppose 
to be
when I plot all the bands in eV range. But if I zoom in at the K point in meV 
range,
I can see the gap.

I don't think there is anything wrong with the structure. I did check all 
bond lengths,
angles before I ran the calculations and they are correct. I suspect I may have 
to adjust
parameters. I started to see some difference with LDA xc functional with larger 
k mesh.


Thanks,
Fhokrul





From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Tuesday, December 22, 2015 11:35 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

Graphene is metallic by "symmetry", i.e. EF is at a 2-fold eigenvalue at
the K-point and bands cross with a linear dispersion.

  From where do you know that graphene has a gap in your calculations ??

  From :gap in the scf file or from plotting the bandstructure or ...

It the state at K is not degenerate, you have the wrong symmetry and are
not doing graphene.

Am 22.12.2015 um 16:51 schrieb Islam, Md F:

Hi,

   I am trying to do a bandstructure calculation of graphene to check if I 
can
reproduce results discussed in literature (I am using a unit cell of 2 atoms).
With spin-orbit coupling, there should be a gap of the order of few micro-eV
and without spin-orbit, there should not be any gap at Dirac point. But I am
getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
very dense mesh but the gap does not close. So I am wondering if anyone
have any suggestion about how to do it in Wien2k.


Thanks,
Fhokrul
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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
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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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] Graphene bandstructure

[Hajar Nejati]

I think that RKmax (case.in1) is one of the important computational parameters 
in an accurate describing of the electronic structure of graphene. I think that 
RKmax equal to 8.0 leads to a better band structure result for graphene.
All the best
 

  From: "Islam, Md F" <isl...@uta.edu>
 To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> 
 Sent: Tuesday, December 22, 2015 7:21 PM
 Subject: [Wien] Graphene bandstructure
   
Hi,

    I am trying to do a bandstructure calculation of graphene to check if I can
reproduce results discussed in literature (I am using a unit cell of 2 atoms). 
With spin-orbit coupling, there should be a gap of the order of few micro-eV
and without spin-orbit, there should not be any gap at Dirac point. But I am 
getting a gap of meV even without spin-orbit. I tried both GGA and LDA with 
very dense mesh but the gap does not close. So I am wondering if anyone 
have any suggestion about how to do it in Wien2k.


Thanks,
Fhokrul
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Re: [Wien] Graphene bandstructure

[Islam, Md F]

Thanks, for your reply. I have used a vacuum of 30 bohr but I can 
try with larger vacuum to check if it makes any difference.


Fhokrul



From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of 
t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Sent: Tuesday, December 22, 2015 10:20 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

Hi,

For graphene, you need to add vacuum in the z-direction in order to
avoid interactions between the periodically repeated monolayers.
Maybe the vacuum that you used is not large enough.

F. Tran

On Tue, 22 Dec 2015, Islam, Md F wrote:

> Hi,
>
> I am trying to do a bandstructure calculation of graphene to check if I 
> can
> reproduce results discussed in literature (I am using a unit cell of 2 atoms).
> With spin-orbit coupling, there should be a gap of the order of few micro-eV
> and without spin-orbit, there should not be any gap at Dirac point. But I am
> getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
> very dense mesh but the gap does not close. So I am wondering if anyone
> have any suggestion about how to do it in Wien2k.
>
>
> Thanks,
> Fhokrul
> ___
> 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
>
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[Wien] Graphene bandstructure

[Islam, Md F]

Hi,

 I am trying to do a bandstructure calculation of graphene to check if I can
reproduce results discussed in literature (I am using a unit cell of 2 atoms). 
With spin-orbit coupling, there should be a gap of the order of few micro-eV
and without spin-orbit, there should not be any gap at Dirac point. But I am 
getting a gap of meV even without spin-orbit. I tried both GGA and LDA with 
very dense mesh but the gap does not close. So I am wondering if anyone 
have any suggestion about how to do it in Wien2k.


Thanks,
Fhokrul
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Re: [Wien] Graphene bandstructure

[tran]

Hi,

For graphene, you need to add vacuum in the z-direction in order to
avoid interactions between the periodically repeated monolayers.
Maybe the vacuum that you used is not large enough.

F. Tran

On Tue, 22 Dec 2015, Islam, Md F wrote:


Hi,

I am trying to do a bandstructure calculation of graphene to check if I can
reproduce results discussed in literature (I am using a unit cell of 2 atoms).
With spin-orbit coupling, there should be a gap of the order of few micro-eV
and without spin-orbit, there should not be any gap at Dirac point. But I am
getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
very dense mesh but the gap does not close. So I am wondering if anyone
have any suggestion about how to do it in Wien2k.


Thanks,
Fhokrul
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Re: [Wien] Graphene bandstructure

[Peter Blaha]

Graphene is metallic by "symmetry", i.e. EF is at a 2-fold eigenvalue at 
the K-point and bands cross with a linear dispersion.


From where do you know that graphene has a gap in your calculations ??

From :gap in the scf file or from plotting the bandstructure or ...

It the state at K is not degenerate, you have the wrong symmetry and are 
not doing graphene.


Am 22.12.2015 um 16:51 schrieb Islam, Md F:

Hi,

  I am trying to do a bandstructure calculation of graphene to check if I 
can
reproduce results discussed in literature (I am using a unit cell of 2 atoms).
With spin-orbit coupling, there should be a gap of the order of few micro-eV
and without spin-orbit, there should not be any gap at Dirac point. But I am
getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
very dense mesh but the gap does not close. So I am wondering if anyone
have any suggestion about how to do it in Wien2k.


Thanks,
Fhokrul
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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: http://www.wien2k.at
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Re: [Wien] Graphene bandstructure

[Michael Sluydts]

While I haven't done any graphene calculations, one of the typical 
issues in bandgap discrepancies is also the existence of strain. Ensure 
your lateral lattice parameters are optimized using your current 
functional so that you're certain you are looking at the band structure 
of the energetic minimum. Of course don't optimize the vacuum or you'll 
end up with graphite...


Best regards,

Michael Sluydts

Op 22/12/2015 om 17:43 schreef Islam, Md F:

Thanks, for your reply. I have used a vacuum of 30 bohr but I can
try with larger vacuum to check if it makes any difference.


Fhokrul



From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of 
t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Sent: Tuesday, December 22, 2015 10:20 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

Hi,

For graphene, you need to add vacuum in the z-direction in order to
avoid interactions between the periodically repeated monolayers.
Maybe the vacuum that you used is not large enough.

F. Tran

On Tue, 22 Dec 2015, Islam, Md F wrote:


Hi,

 I am trying to do a bandstructure calculation of graphene to check if I can
reproduce results discussed in literature (I am using a unit cell of 2 atoms).
With spin-orbit coupling, there should be a gap of the order of few micro-eV
and without spin-orbit, there should not be any gap at Dirac point. But I am
getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
very dense mesh but the gap does not close. So I am wondering if anyone
have any suggestion about how to do it in Wien2k.


Thanks,
Fhokrul
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--
ir. Michael Sluydts
Center for Molecular Modeling
Ghent University
Technologiepark 903
9052 Zwijnaarde, Belgium
tel. +32 (0)9 264 66 19
https://molmod.ugent.be

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Re: [Wien] Graphene bandstructure

[Islam, Md F]

Hi Michael,

Thanks for your comments. You may be right. I haven't relaxed lateral
lattice parameters, just used the experimental values. 

Best regards,
Fhokrul

 


From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Michael Sluydts 
[michael.sluy...@ugent.be]
Sent: Tuesday, December 22, 2015 11:10 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

While I haven't done any graphene calculations, one of the typical
issues in bandgap discrepancies is also the existence of strain. Ensure
your lateral lattice parameters are optimized using your current
functional so that you're certain you are looking at the band structure
of the energetic minimum. Of course don't optimize the vacuum or you'll
end up with graphite...

Best regards,

Michael Sluydts

Op 22/12/2015 om 17:43 schreef Islam, Md F:
> Thanks, for your reply. I have used a vacuum of 30 bohr but I can
> try with larger vacuum to check if it makes any difference.
>
>
> Fhokrul
>
>
> 
> From: wien-boun...@zeus.theochem.tuwien.ac.at 
> [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of 
> t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
> Sent: Tuesday, December 22, 2015 10:20 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Graphene bandstructure
>
> Hi,
>
> For graphene, you need to add vacuum in the z-direction in order to
> avoid interactions between the periodically repeated monolayers.
> Maybe the vacuum that you used is not large enough.
>
> F. Tran
>
> On Tue, 22 Dec 2015, Islam, Md F wrote:
>
>> Hi,
>>
>>  I am trying to do a bandstructure calculation of graphene to check if I 
>> can
>> reproduce results discussed in literature (I am using a unit cell of 2 
>> atoms).
>> With spin-orbit coupling, there should be a gap of the order of few micro-eV
>> and without spin-orbit, there should not be any gap at Dirac point. But I am
>> getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
>> very dense mesh but the gap does not close. So I am wondering if anyone
>> have any suggestion about how to do it in Wien2k.
>>
>>
>> Thanks,
>> Fhokrul
>> ___
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>> 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
>>
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--
ir. Michael Sluydts
Center for Molecular Modeling
Ghent University
Technologiepark 903
9052 Zwijnaarde, Belgium
tel. +32 (0)9 264 66 19
https://molmod.ugent.be

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Re: [Wien] Graphene bandstructure

[Islam, Md F]

Hi,

   Thanks for your suggestion. I have checked up to RKmax=9 but the gap
didn't close. But I was using GGA xc functional. I will try with LDA if it 
makes 
any difference. I read in some paper, LDA is supposed to be used for these 
calculations.  


Regards,
Fhokrul




From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Hajar Nejati 
[hajar.nejatip...@yahoo.com]
Sent: Tuesday, December 22, 2015 11:46 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

I think that RKmax (case.in1) is one of the important computational parameters 
in an accurate describing of the electronic structure of graphene. I think that 
RKmax equal to 8.0 leads to a better band structure result for graphene.

All the best




From: "Islam, Md F" <isl...@uta.edu>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Sent: Tuesday, December 22, 2015 7:21 PM
Subject: [Wien] Graphene bandstructure

Hi,

I am trying to do a bandstructure calculation of graphene to check if I can
reproduce results discussed in literature (I am using a unit cell of 2 atoms).
With spin-orbit coupling, there should be a gap of the order of few micro-eV
and without spin-orbit, there should not be any gap at Dirac point. But I am
getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
very dense mesh but the gap does not close. So I am wondering if anyone
have any suggestion about how to do it in Wien2k.


Thanks,
Fhokrul

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[Wien] graphene bilayer 2 missing symmetry

[aeljar...@el.ub.edu]

Yes :) a small fix and it worked like a spell.

Thank you so much for the (very) quick help!

 Hi,

 Your problem seems to be due to a rounding error.
 If you replace 0. by 0.6667 (twice) it will work.

 F. Tran

 On Mon, 14 May 2012, aeljarrat at el.ub.edu wrote:

 Dear WIEN2k Users and Developers,

 I've been trying to start calculations in a graphene bilayer for a while
 now. When executing the x symmetry command I always find the message
 2
 missing, and then the case.struct_st file would be almost empty. In
 an
 older message in the board Dr. Blaha pointed out that this means that
 the
 program is not able to find an appropriate local rotation matrix. I
 guess
 this has to do with a problem in the symmetry of the system as it is
 designed in my struct file, but I haven't been able to fix the file for
 good.

 The struct file can be found together with this mail. In order to
 generate
 it a graphene bilayer, without specifical spacegroup (just Hexagonal)
 and 4 atomic positions, was prepared using StructGen. Then, the programs
 nn and sgroup fixed the struct file to its current form. This
 programs
 run without any strange complain.

 I'm using an updated WIEN2k version, working under Ubuntu 10.04.4 LTS.
 Also, with this mail a copy of my OPTIONS file can be found (for if the
 problem has to do with my compilation). It should be enough with these
 files to reproduce the problem, but if someone is willing to help and
 needs some more information I'll be glad to share with him.

 Thanks for reading and in andvance for any help,
 Sincerely,
 Alberto Eljarrat Ascunce
 Departament d'Electr??nica,
 Universitat de Barcelona.___
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 Wien at zeus.theochem.tuwien.ac.at
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[Wien] graphene

[Zahra Talebi]

hi dear Robert, 
I think I don`t have problem in k-points. 
one of our friends sent a struct to me which solved my problem. 
thanks for your help too





From: Robert Laskowski rol...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tue, June 28, 2011 10:58:08 AM
Subject: Re: [Wien] graphene

I mean that if the VBM and CBM occurs at GAMMA and you do not have this point 
in your k-list, you won't get the right gap in your case zero.

regards

On Tuesday 28 June 2011 06:52:30 Zahra Talebi wrote:
 dear Robert I am a new user,
 I think I cannot understand your question.
 In fact I have to have no gap because graphene is a zero gap.
 I know that I gave 1000 points for the k-points. If I have to copy and send
 a special file let me know.
 
 thank you.
 
 
 
 
 
 From: Robert Laskowski rolask at theochem.tuwien.ac.at
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Mon, June 27, 2011 10:53:23 AM
 Subject: Re: [Wien] graphene
 
 What is your k-sampling. Does it contain the k-point at which you expect
 the gap?
 
 regards
 
 Robert Laskowski
 
 On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:
  hi every body,
  I am running wien version 2009 on a machine of type yyy with
  operating system linux redhat, fortran compiler ifort and math libraries
  mkl. I am working on graphene, with wien2k. before this I did worked with
  siesta which worked with psodo potential and I got the exact results. but
  by Wien I have some problems in my results. Graphene have zero gap but
  Wien results doesn`t show it. Can any body helps me.
  
  I am using this struct
  graphene
  CXY LATTICE,NONEQUIV.ATOMS:? 1 65 Cmmm
  
 ? ? ? ? ? ? ? RELA
 ? 
 ? 4.667625? 8.084564? 37.831246? ? 90.00 90.00
  
  90.00
  
  ATOM? -1: X=0.5000 Y=0.16665000 Z=0.
  
 ? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 8
 ? ? ? 
 ? ? ? -1: X=0.5000 Y=0.83335000 Z=0.
  
  C 1? ? ? ? NPT=? 781? R0=0.0001 RMT=? ? 1.3100? Z:? 6.0
  LOCAL ROT MATRIX:? ? 0.000 1.000 0.000
  
 ? ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000
 ? ? ? ? ? ? ? ? ? ? ? 1.000 0.000 0.000
 ? ? 
 ? ? 8? ? ? NUMBER OF SYMMETRY OPERATIONS
 ? 
 ? 1 0 0 0.
 ? 0 1 0 0.
 ? 0 0 1 0.
 ? 
 ? ? ? ? 1
  
  -1 0 0 0.
  
 ? 0-1 0 0.
 ? 0 0 1 0.
 ? 
 ? ? ? ? 2
  
  -1 0 0 0.
  
 ? 0 1 0 0.
 ? 0 0-1 0.
 ? 
 ? ? ? ? 3
 ? 
 ? 1 0 0 0.
 ? 0-1 0 0.
 ? 0 0-1 0.
 ? 
 ? ? ? ? 4
  
  -1 0 0 0.
  
 ? 0-1 0 0.
 ? 0 0-1 0.
 ? 
 ? ? ? ? 5
 ? 
 ? 1 0 0 0.
 ? 0 1 0 0.
 ? 0 0-1 0.
 ? 
 ? ? ? ? 6
 ? 
 ? 1 0 0 0.
 ? 0-1 0 0.
 ? 0 0 1 0.
 ? 
 ? ? ? ? 7
  
  -1 0 0 0.
  
 ? 0 1 0 0.
 ? 0 0 1 0.
 ? 
 ? ? ? ? 8

-- 
Dr Robert Laskowski
Vienna University of Technology, Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. +43 1 58801 15675? ? ? ? ? ? ? Fax? +43 1 58801 15698
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[Wien] graphene

[Zahra Talebi]

hi dear Martin
Can you tell how can I calculate the results for two layer of graphit with 
Wien2k. I don`t know that how many position I have to write in my struct and 
which position.
thank you





From: Martin Gmitra martin.gmi...@gmail.com
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tue, June 28, 2011 4:47:38 PM
Subject: Re: [Wien] graphene

Hi Zahra,
I think it was because of the symmetry you have used (CXY instead of
the hexagonal H).
Best,
Martin


2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com:
 Dear Martin
 I used the? struct that you had sent and I got a very good results,
 Can you tell me what was my fault.
 Thank you.

 
 From: Zahra Talebi talebi_z2011 at yahoo.com
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Tue, June 28, 2011 10:06:59 AM
 Subject: Re: [Wien] graphene

 thanks so much dear Martin,
 I will use struct. and see the result. to get the same results as I got with
 running the Siesta which worked with psodo potential.
 thanks again



 
 From: Martin Gmitra martin.gmitra at gmail.com
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Tue, June 28, 2011 9:57:12 AM
 Subject: Re: [Wien] graphene

 Hi Zahra,

 The following structure file worked fine for me with a zero gap up to
 the numerical
 precision of 1 micro eV having 33x33 K-points in the irreducible wedge.

 Martin



-

 graphene
 H? LATTICE,NONEQUIV.ATOMS:? 1 183 P6mm
 ? ? ? ? ? ? RELA
 ? 4.647806? 4.647806 37.794538 90.00 90.00120.00
 ATOM? -1: X=0. Y=0. Z=0.
 ? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 4
 ? ? ? -1: X=0. Y=0. Z=0.
 C? ? ? ? ? NPT=? 781? R0=0.0001 RMT=? 1.33? ? ? Z:? 6.0
 LOCAL ROT MATRIX:? ? 1.000 0.000 0.000
 ? ? ? ? ? ? ? ? ? ? 0.000 1.000 0.000
 ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000
 ? 0? ? ? NUMBER OF SYMMETRY OPERATIONS


-


 2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com:
 dear Robert I am a new user,
 I think I cannot understand your question.
 In fact I have to have no gap because graphene is a zero gap.
 I know that I gave 1000 points for the k-points. If I have to copy and
 send
 a special file let me know.
 thank you.

 
 From: Robert Laskowski rolask at theochem.tuwien.ac.at
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Mon, June 27, 2011 10:53:23 AM
 Subject: Re: [Wien] graphene

 What is your k-sampling. Does it contain the k-point at which you expect
 the
 gap?

 regards

 Robert Laskowski

 On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:
 hi every body,
 I am running wien version 2009 on a machine of type yyy with
 operating system linux redhat, fortran compiler ifort and math libraries
 mkl. I am working on graphene, with wien2k. before this I did worked with
 siesta which worked with psodo potential and I got the exact results. but
 by Wien I have some problems in my results. Graphene have zero gap but
 Wien results doesn`t show it. Can any body helps me.

 I am using this struct
 graphene
 CXY LATTICE,NONEQUIV.ATOMS:? 1 65 Cmmm
? ? ? ? ? ? ? RELA
? 4.667625? 8.084564? 37.831246? ? 90.00 90.00
 90.00

 ATOM? -1: X=0.5000 Y=0.16665000 Z=0.
? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 8
? ? ? -1: X=0.5000 Y=0.83335000 Z=0.
 C 1? ? ? ? NPT=? 781? R0=0.0001 RMT=? ? 1.3100? Z:? 6.0
 LOCAL ROT MATRIX:? ? 0.000 1.000 0.000
? ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000
? ? ? ? ? ? ? ? ? ? ? 1.000 0.000 0.000
? ? 8? ? ? NUMBER OF SYMMETRY OPERATIONS
? 1 0 0 0.
? 0 1 0 0.
? 0 0 1 0.
? ? ? ? 1
 -1 0 0 0.
? 0-1 0 0.
? 0 0 1 0.
? ? ? ? 2
 -1 0 0 0.
? 0 1 0 0.
? 0 0-1 0.
? ? ? ? 3
? 1 0 0 0.
? 0-1 0 0.
? 0 0-1 0.
? ? ? ? 4
 -1 0 0 0.
? 0-1 0 0.
? 0 0-1 0.
? ? ? ? 5
? 1 0 0 0.
? 0 1 0 0.
? 0 0-1 0.
? ? ? ? 6
? 1 0 0 0.
? 0-1 0 0.
? 0 0 1 0.
? ? ? ? 7
 -1 0 0 0.
? 0 1 0 0.
? 0 0 1 0.
? ? ? ? 8

 --
 Dr Robert Laskowski
 Vienna University of Technology, Institute of Materials Chemistry,
 Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
 tel. +43 1 58801 15675? ? ? ? ? ? ? Fax? +43 1 58801 15698
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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

[Wien] graphene

[Martin Gmitra]

Hi Zahra,

The following structure file worked fine for me with a zero gap up to
the numerical
precision of 1 micro eV having 33x33 K-points in the irreducible wedge.

Martin




graphene
H   LATTICE,NONEQUIV.ATOMS:  1 183 P6mm
 RELA
  4.647806  4.647806 37.794538 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 2  ISPLIT= 4
  -1: X=0. Y=0. Z=0.
C  NPT=  781  R0=0.0001 RMT=   1.33  Z:  6.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   0  NUMBER OF SYMMETRY OPERATIONS




2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com:
 dear Robert I am a new user,
 I think I cannot understand your question.
 In fact I have to have no gap because graphene is a zero gap.
 I know that I gave 1000 points for the k-points. If I have to copy and send
 a special file let me know.
 thank you.

 
 From: Robert Laskowski rolask at theochem.tuwien.ac.at
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Mon, June 27, 2011 10:53:23 AM
 Subject: Re: [Wien] graphene

 What is your k-sampling. Does it contain the k-point at which you expect the
 gap?

 regards

 Robert Laskowski

 On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:
 hi every body,
 I am running wien version 2009 on a machine of type yyy with
 operating system linux redhat, fortran compiler ifort and math libraries
 mkl. I am working on graphene, with wien2k. before this I did worked with
 siesta which worked with psodo potential and I got the exact results. but
 by Wien I have some problems in my results. Graphene have zero gap but
 Wien results doesn`t show it. Can any body helps me.

 I am using this struct
 graphene
 CXY LATTICE,NONEQUIV.ATOMS:? 1 65 Cmmm
? ? ? ? ? ? ? RELA
? 4.667625? 8.084564? 37.831246? ? 90.00 90.00
 90.00

 ATOM? -1: X=0.5000 Y=0.16665000 Z=0.
? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 8
? ? ? -1: X=0.5000 Y=0.83335000 Z=0.
 C 1? ? ? ? NPT=? 781? R0=0.0001 RMT=? ? 1.3100? Z:? 6.0
 LOCAL ROT MATRIX:? ? 0.000 1.000 0.000
? ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000
? ? ? ? ? ? ? ? ? ? ? 1.000 0.000 0.000
? ? 8? ? ? NUMBER OF SYMMETRY OPERATIONS
? 1 0 0 0.
? 0 1 0 0.
? 0 0 1 0.
? ? ? ? 1
 -1 0 0 0.
? 0-1 0 0.
? 0 0 1 0.
? ? ? ? 2
 -1 0 0 0.
? 0 1 0 0.
? 0 0-1 0.
? ? ? ? 3
? 1 0 0 0.
? 0-1 0 0.
? 0 0-1 0.
? ? ? ? 4
 -1 0 0 0.
? 0-1 0 0.
? 0 0-1 0.
? ? ? ? 5
? 1 0 0 0.
? 0 1 0 0.
? 0 0-1 0.
? ? ? ? 6
? 1 0 0 0.
? 0-1 0 0.
? 0 0 1 0.
? ? ? ? 7
 -1 0 0 0.
? 0 1 0 0.
? 0 0 1 0.
? ? ? ? 8

 --
 Dr Robert Laskowski
 Vienna University of Technology, Institute of Materials Chemistry,
 Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
 tel. +43 1 58801 15675? ? ? ? ? ? ? Fax? +43 1 58801 15698
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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

[Wien] graphene

[Robert Laskowski]

I mean that if the VBM and CBM occurs at GAMMA and you do not have this point 
in your k-list, you won't get the right gap in your case zero.

regards

On Tuesday 28 June 2011 06:52:30 Zahra Talebi wrote:
 dear Robert I am a new user,
 I think I cannot understand your question.
 In fact I have to have no gap because graphene is a zero gap.
 I know that I gave 1000 points for the k-points. If I have to copy and send
 a special file let me know.
 
 thank you.
 
 
 
 
 
 From: Robert Laskowski rolask at theochem.tuwien.ac.at
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Mon, June 27, 2011 10:53:23 AM
 Subject: Re: [Wien] graphene
 
 What is your k-sampling. Does it contain the k-point at which you expect
 the gap?
 
 regards
 
 Robert Laskowski
 
 On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:
  hi every body,
  I am running wien version 2009 on a machine of type yyy with
  operating system linux redhat, fortran compiler ifort and math libraries
  mkl. I am working on graphene, with wien2k. before this I did worked with
  siesta which worked with psodo potential and I got the exact results. but
  by Wien I have some problems in my results. Graphene have zero gap but
  Wien results doesn`t show it. Can any body helps me.
  
  I am using this struct
  graphene
  CXY LATTICE,NONEQUIV.ATOMS:  1 65 Cmmm
  
   RELA

4.667625  8.084564   37.83124690.00 90.00
  
  90.00
  
  ATOM  -1: X=0.5000 Y=0.16665000 Z=0.
  
MULT= 2  ISPLIT= 8

-1: X=0.5000 Y=0.83335000 Z=0.
  
  C 1NPT=  781  R0=0.0001 RMT=1.3100   Z:  6.0
  LOCAL ROT MATRIX:0.000 1.000 0.000
  
   0.000 0.000 1.000
   1.000 0.000 0.000
 
 8  NUMBER OF SYMMETRY OPERATIONS
   
   1 0 0 0.
   0 1 0 0.
   0 0 1 0.
   
 1
  
  -1 0 0 0.
  
   0-1 0 0.
   0 0 1 0.
   
 2
  
  -1 0 0 0.
  
   0 1 0 0.
   0 0-1 0.
   
 3
   
   1 0 0 0.
   0-1 0 0.
   0 0-1 0.
   
 4
  
  -1 0 0 0.
  
   0-1 0 0.
   0 0-1 0.
   
 5
   
   1 0 0 0.
   0 1 0 0.
   0 0-1 0.
   
 6
   
   1 0 0 0.
   0-1 0 0.
   0 0 1 0.
   
 7
  
  -1 0 0 0.
  
   0 1 0 0.
   0 0 1 0.
   
 8

-- 
Dr Robert Laskowski
Vienna University of Technology, Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. +43 1 58801 15675   Fax  +43 1 58801 15698

[Wien] graphene

[Zahra Talebi]

Dear Martin 
I used the  struct that you had sent and I got a very good results,
Can you tell me what was my fault. 
Thank you.





From: Zahra Talebi talebi_z2...@yahoo.com
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tue, June 28, 2011 10:06:59 AM
Subject: Re: [Wien] graphene


thanks so much dear Martin,
I will use struct. and see the result. to get the same results as I got with 
running the Siesta which worked with psodo potential.
thanks again







From: Martin Gmitra martin.gmi...@gmail.com
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tue, June 28, 2011 9:57:12 AM
Subject: Re: [Wien] graphene

Hi Zahra,

The following structure file worked fine for me with a zero gap up to
the numerical
precision of 1 micro eV having 33x33 K-points in the irreducible wedge.

Martin





graphene
H   LATTICE,NONEQUIV.ATOMS:  1 183 P6mm
 RELA
  4.647806  4.647806 37.794538 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 2  ISPLIT= 4
  -1: X=0. Y=0. Z=0.
C  NPT=  781  R0=0.0001 RMT=   1.33  Z:  6.0
LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
 0.000 0.000 1.000
   0  NUMBER OF SYMMETRY OPERATIONS





2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com:
 dear Robert I am a new user,
 I think I cannot understand your question.
 In fact I have to have no gap because graphene is a zero gap.
 I know that I gave 1000 points for the k-points. If I have to copy and send
 a special file let me know.
 thank you.

 
 From: Robert Laskowski rolask at theochem.tuwien.ac.at
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Mon, June 27, 2011 10:53:23 AM
 Subject: Re: [Wien] graphene

 What is your k-sampling. Does it contain the k-point at which you expect the
 gap?

 regards

 Robert Laskowski

 On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:
 hi every body,
 I am running wien version 2009 on a machine of type yyy with
 operating system linux redhat, fortran compiler ifort and math libraries
 mkl. I am working on graphene, with wien2k. before this I did worked with
 siesta which worked with psodo potential and I got the exact results. but
 by Wien I have some  problems in my results. Graphene have zero gap but
 Wien results doesn`t show it. Can any body helps me.

 I am using this struct
 graphene
 CXY LATTICE,NONEQUIV.ATOMS:  1 65 Cmmm
  RELA
  4.667625  8.084564  37.83124690.00 90.00
 90.00

 ATOM  -1: X=0.5000 Y=0.16665000 Z=0.
  MULT= 2  ISPLIT= 8
  -1: X=0.5000 Y=0.83335000 Z=0.
 C 1NPT=  781  R0=0.0001 RMT=1.3100  Z:  6.0
 LOCAL ROT MATRIX:0.000 1.000 0.000
  0.000  0.000 1.000
  1.000 0.000 0.000
8  NUMBER OF SYMMETRY OPERATIONS
  1 0 0 0.
  0 1 0 0.
  0 0 1 0.
1
 -1 0 0 0.
  0-1 0 0.
  0 0 1 0.
2
 -1 0 0 0.
  0 1 0 0.
  0 0-1 0.
3
  1 0 0 0.
  0-1 0 0.
  0 0-1 0.
4
 -1 0 0 0.
  0-1 0 0.
  0 0-1 0.
5
  1 0 0  0.
  0 1 0 0.
  0 0-1 0.
6
  1 0 0 0.
  0-1 0 0.
  0 0 1 0.
7
 -1 0 0 0.
  0 1 0 0.
  0 0 1 0.
8

 --
 Dr Robert Laskowski
 Vienna University of Technology, Institute of Materials Chemistry,
 Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
 tel. +43 1 58801 15675  Fax  +43 1 58801 15698
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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


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[Wien] graphene

[Martin Gmitra]

Hi Zahra,
I think it was because of the symmetry you have used (CXY instead of
the hexagonal H).
Best,
Martin


2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com:
 Dear Martin
 I used the? struct that you had sent and I got a very good results,
 Can you tell me what was my fault.
 Thank you.

 
 From: Zahra Talebi talebi_z2011 at yahoo.com
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Tue, June 28, 2011 10:06:59 AM
 Subject: Re: [Wien] graphene

 thanks so much dear Martin,
 I will use struct. and see the result. to get the same results as I got with
 running the Siesta which worked with psodo potential.
 thanks again



 
 From: Martin Gmitra martin.gmitra at gmail.com
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Tue, June 28, 2011 9:57:12 AM
 Subject: Re: [Wien] graphene

 Hi Zahra,

 The following structure file worked fine for me with a zero gap up to
 the numerical
 precision of 1 micro eV having 33x33 K-points in the irreducible wedge.

 Martin


 

 graphene
 H? LATTICE,NONEQUIV.ATOMS:? 1 183 P6mm
 ? ? ? ? ? ? RELA
 ? 4.647806? 4.647806 37.794538 90.00 90.00120.00
 ATOM? -1: X=0. Y=0. Z=0.
 ? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 4
 ? ? ? -1: X=0. Y=0. Z=0.
 C? ? ? ? ? NPT=? 781? R0=0.0001 RMT=? 1.33? ? ? Z:? 6.0
 LOCAL ROT MATRIX:? ? 1.000 0.000 0.000
 ? ? ? ? ? ? ? ? ? ? 0.000 1.000 0.000
 ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000
 ? 0? ? ? NUMBER OF SYMMETRY OPERATIONS

 


 2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com:
 dear Robert I am a new user,
 I think I cannot understand your question.
 In fact I have to have no gap because graphene is a zero gap.
 I know that I gave 1000 points for the k-points. If I have to copy and
 send
 a special file let me know.
 thank you.

 
 From: Robert Laskowski rolask at theochem.tuwien.ac.at
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Mon, June 27, 2011 10:53:23 AM
 Subject: Re: [Wien] graphene

 What is your k-sampling. Does it contain the k-point at which you expect
 the
 gap?

 regards

 Robert Laskowski

 On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:
 hi every body,
 I am running wien version 2009 on a machine of type yyy with
 operating system linux redhat, fortran compiler ifort and math libraries
 mkl. I am working on graphene, with wien2k. before this I did worked with
 siesta which worked with psodo potential and I got the exact results. but
 by Wien I have some problems in my results. Graphene have zero gap but
 Wien results doesn`t show it. Can any body helps me.

 I am using this struct
 graphene
 CXY LATTICE,NONEQUIV.ATOMS:? 1 65 Cmmm
? ? ? ? ? ? ? RELA
? 4.667625? 8.084564? 37.831246? ? 90.00 90.00
 90.00

 ATOM? -1: X=0.5000 Y=0.16665000 Z=0.
? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 8
? ? ? -1: X=0.5000 Y=0.83335000 Z=0.
 C 1? ? ? ? NPT=? 781? R0=0.0001 RMT=? ? 1.3100? Z:? 6.0
 LOCAL ROT MATRIX:? ? 0.000 1.000 0.000
? ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000
? ? ? ? ? ? ? ? ? ? ? 1.000 0.000 0.000
? ? 8? ? ? NUMBER OF SYMMETRY OPERATIONS
? 1 0 0 0.
? 0 1 0 0.
? 0 0 1 0.
? ? ? ? 1
 -1 0 0 0.
? 0-1 0 0.
? 0 0 1 0.
? ? ? ? 2
 -1 0 0 0.
? 0 1 0 0.
? 0 0-1 0.
? ? ? ? 3
? 1 0 0 0.
? 0-1 0 0.
? 0 0-1 0.
? ? ? ? 4
 -1 0 0 0.
? 0-1 0 0.
? 0 0-1 0.
? ? ? ? 5
? 1 0 0 0.
? 0 1 0 0.
? 0 0-1 0.
? ? ? ? 6
? 1 0 0 0.
? 0-1 0 0.
? 0 0 1 0.
? ? ? ? 7
 -1 0 0 0.
? 0 1 0 0.
? 0 0 1 0.
? ? ? ? 8

 --
 Dr Robert Laskowski
 Vienna University of Technology, Institute of Materials Chemistry,
 Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
 tel. +43 1 58801 15675? ? ? ? ? ? ? Fax? +43 1 58801 15698
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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


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

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

[Wien] graphene

[Robert Laskowski]

What is your k-sampling. Does it contain the k-point at which you expect the 
gap?

regards

Robert Laskowski

On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:
 hi every body,
 I am running wien version 2009 on a machine of type yyy with
 operating system linux redhat, fortran compiler ifort and math libraries
 mkl. I am working on graphene, with wien2k. before this I did worked with
 siesta which worked with psodo potential and I got the exact results. but
 by Wien I have some problems in my results. Graphene have zero gap but
 Wien results doesn`t show it. Can any body helps me.
 
 I am using this struct
 graphene
 CXY LATTICE,NONEQUIV.ATOMS:  1 65 Cmmm
  RELA
   4.667625  8.084564   37.83124690.00 90.00
 90.00
 
 ATOM  -1: X=0.5000 Y=0.16665000 Z=0.
   MULT= 2  ISPLIT= 8
   -1: X=0.5000 Y=0.83335000 Z=0.
 C 1NPT=  781  R0=0.0001 RMT=1.3100   Z:  6.0
 LOCAL ROT MATRIX:0.000 1.000 0.000
  0.000 0.000 1.000
  1.000 0.000 0.000
8  NUMBER OF SYMMETRY OPERATIONS
  1 0 0 0.
  0 1 0 0.
  0 0 1 0.
1
 -1 0 0 0.
  0-1 0 0.
  0 0 1 0.
2
 -1 0 0 0.
  0 1 0 0.
  0 0-1 0.
3
  1 0 0 0.
  0-1 0 0.
  0 0-1 0.
4
 -1 0 0 0.
  0-1 0 0.
  0 0-1 0.
5
  1 0 0 0.
  0 1 0 0.
  0 0-1 0.
6
  1 0 0 0.
  0-1 0 0.
  0 0 1 0.
7
 -1 0 0 0.
  0 1 0 0.
  0 0 1 0.
8

-- 
Dr Robert Laskowski
Vienna University of Technology, Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. +43 1 58801 15675   Fax  +43 1 58801 15698

[Wien] graphene

[Zahra Talebi]

thanks so much dear Martin,
I will use struct. and see the result. to get the same results as I got with 
running the Siesta which worked with psodo potential.
thanks again







From: Martin Gmitra martin.gmi...@gmail.com
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tue, June 28, 2011 9:57:12 AM
Subject: Re: [Wien] graphene

Hi Zahra,

The following structure file worked fine for me with a zero gap up to
the numerical
precision of 1 micro eV having 33x33 K-points in the irreducible wedge.

Martin





graphene
H   LATTICE,NONEQUIV.ATOMS:  1 183 P6mm
 RELA
  4.647806  4.647806 37.794538 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 2  ISPLIT= 4
  -1: X=0. Y=0. Z=0.
C  NPT=  781  R0=0.0001 RMT=   1.33  Z:  6.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   0  NUMBER OF SYMMETRY OPERATIONS





2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com:
 dear Robert I am a new user,
 I think I cannot understand your question.
 In fact I have to have no gap because graphene is a zero gap.
 I know that I gave 1000 points for the k-points. If I have to copy and send
 a special file let me know.
 thank you.

 
 From: Robert Laskowski rolask at theochem.tuwien.ac.at
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Mon, June 27, 2011 10:53:23 AM
 Subject: Re: [Wien] graphene

 What is your k-sampling. Does it contain the k-point at which you expect the
 gap?

 regards

 Robert Laskowski

 On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:
 hi every body,
 I am running wien version 2009 on a machine of type yyy with
 operating system linux redhat, fortran compiler ifort and math libraries
 mkl. I am working on graphene, with wien2k. before this I did worked with
 siesta which worked with psodo potential and I got the exact results. but
 by Wien I have some problems in my results. Graphene have zero gap but
 Wien results doesn`t show it. Can any body helps me.

 I am using this struct
 graphene
 CXY LATTICE,NONEQUIV.ATOMS:  1 65 Cmmm
  RELA
  4.667625  8.084564  37.83124690.00 90.00
 90.00

 ATOM  -1: X=0.5000 Y=0.16665000 Z=0.
  MULT= 2  ISPLIT= 8
  -1: X=0.5000 Y=0.83335000 Z=0.
 C 1NPT=  781  R0=0.0001 RMT=1.3100  Z:  6.0
 LOCAL ROT MATRIX:0.000 1.000 0.000
  0.000 0.000 1.000
  1.000 0.000 0.000
8  NUMBER OF SYMMETRY OPERATIONS
  1 0 0 0.
  0 1 0 0.
  0 0 1 0.
1
 -1 0 0 0.
  0-1 0 0.
  0 0 1 0.
2
 -1 0 0 0.
  0 1 0 0.
  0 0-1 0.
3
  1 0 0 0.
  0-1 0 0.
  0 0-1 0.
4
 -1 0 0 0.
  0-1 0 0.
  0 0-1 0.
5
  1 0 0 0.
  0 1 0 0.
  0 0-1 0.
6
  1 0 0 0.
  0-1 0 0.
  0 0 1 0.
7
 -1 0 0 0.
  0 1 0 0.
  0 0 1 0.
8

 --
 Dr Robert Laskowski
 Vienna University of Technology, Institute of Materials Chemistry,
 Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
 tel. +43 1 58801 15675  Fax  +43 1 58801 15698
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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


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

[Zahra Talebi]

hi every body, 
I am running wien version 2009 on a machine of type yyy with
operating system linux redhat, fortran compiler ifort and math libraries mkl.
I am working on graphene, with wien2k. before this I did worked with siesta 
which worked with psodo potential and I got the exact results. but by Wien I 
have some problems in my results. Graphene have zero gap but Wien results 
doesn`t show it. Can any body helps me. 

I am using this struct
graphene
CXY LATTICE,NONEQUIV.ATOMS:  1 65 Cmmm 
 RELA  
  4.667625  8.084564   37.83124690.00 90.00 
90.00   

ATOM  -1: X=0.5000 Y=0.16665000 Z=0.
  MULT= 2  ISPLIT= 8
  -1: X=0.5000 Y=0.83335000 Z=0.
C 1NPT=  781  R0=0.0001 RMT=1.3100   Z:  6.0   
LOCAL ROT MATRIX:0.000 1.000 0.000
 0.000 0.000 1.000
 1.000 0.000 0.000
   8  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   2
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   3
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   4
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   5
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   6
 1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   7
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   8
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