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"  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.
> 12
>
>
>
>
> 
> From: wien-boun...@zeus.theochem.tuwien.ac.at
> 

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 
>> 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 

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"  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 [
> 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 

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" 
> 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
>  
> [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 

Re: [Wien] (no subject)

[said chibani]

DEAR TOMAS
thank you for your answer but I d'ont understand this solution  because I m
a new in the program lunix ubunto and wien2k  please help me
said

2015-12-23 13:26 GMT+01:00 Tomas Kana :

> Dear Said,
> Will you try to initialize in the terminal window instead?
> Just go to your case directory and type
> init_lapw
> With best regards
> Tomas
>
> -- Původní zpráva --
> Od: said chibani 
> Komu: wien@zeus.theochem.tuwien.ac.at
> Datum: 23. 12. 2015 12:10:24
> Předmět: [Wien] (no subject)
>
> - I am running wien2k version 14.2 on a  system  of type ubunto 12-04 LTS
>
>  I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04
>
> I tried the TiC calculation, but it doesn't work.
> When I click the "x dstart" on the page of "initialize calculation"
> this is displayed.
> error: command   /home/said/WIEN2k/dstart dstart.def   failed
> Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",
> and there is
> System Error
> Can't read file //home/said/WIEN2k/TiC/TiC.outputd
> I could not solve this problem by myself. Please help me
>
>
> ___
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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:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300   

Re: [Wien] (no subject)

[Tomas Kana]

Dear Said,

Will you try to initialize in the terminal window instead? 

Just go to your case directory and type 

init_lapw 

With best regards 

Tomas 


-- Původní zpráva --

Od: said chibani 

Komu: wien@zeus.theochem.tuwien.ac.at

Datum: 23. 12. 2015 12:10:24

Předmět: [Wien] (no subject)


"

- I am running wien2k version 14.2 on a  system  of type ubunto 12-04 LTS




 I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04 
I tried the TiC calculation, but it doesn't work.

When I click the "x dstart" on the page of "initialize calculation"

this is displayed.

error: command  /home/said/WIEN2k/dstart dstart.def  failed

Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",

and there is

System Error

Can't read file //home/said/WIEN2k/TiC/TiC.outputd

I could not solve this problem by myself. Please help me









___

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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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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

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-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
>> 

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"  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.
> 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 

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 coupling, there should be a gap of the order of 

[Wien] (no subject)

[said chibani]

- I am running wien2k version 14.2 on a  system  of type ubunto 12-04 LTS

 I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04

I tried the TiC calculation, but it doesn't work.
When I click the "x dstart" on the page of "initialize calculation"
this is displayed.
error: command   /home/said/WIEN2k/dstart dstart.def   failed
Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",
and there is
System Error
Can't read file //home/said/WIEN2k/TiC/TiC.outputd
I could not solve this problem by myself. Please help me
___
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