[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 90.000000 90.000000120.000000
> ATOM  -1: X=0.33333333 Y=0.66666666 Z=0.00000000
>           MULT= 2          ISPLIT= 4
>       -1: X=0.66666666 Y=0.33333333 Z=0.00000000
> C          NPT=  781  R0=0.00010000 RMT=  1.33      Z:  6.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
>   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    90.000000 90.000000
>>> 90.000000
>>>
>>> ATOM  -1: X=0.50000000 Y=0.16665000 Z=0.00000000
>>>          MULT= 2          ISPLIT= 8
>>>      -1: X=0.50000000 Y=0.83335000 Z=0.00000000
>>> C 1        NPT=  781  R0=0.00010000 RMT=    1.3100  Z:  6.0
>>> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>>>                      0.0000000 0.0000000 1.0000000
>>>                      1.0000000 0.0000000 0.0000000
>>>    8      NUMBER OF SYMMETRY OPERATIONS
>>>  1 0 0 0.00000000
>>>  0 1 0 0.00000000
>>>  0 0 1 0.00000000
>>>        1
>>> -1 0 0 0.00000000
>>>  0-1 0 0.00000000
>>>  0 0 1 0.00000000
>>>        2
>>> -1 0 0 0.00000000
>>>  0 1 0 0.00000000
>>>  0 0-1 0.00000000
>>>        3
>>>  1 0 0 0.00000000
>>>  0-1 0 0.00000000
>>>  0 0-1 0.00000000
>>>        4
>>> -1 0 0 0.00000000
>>>  0-1 0 0.00000000
>>>  0 0-1 0.00000000
>>>        5
>>>  1 0 0 0.00000000
>>>  0 1 0 0.00000000
>>>  0 0-1 0.00000000
>>>        6
>>>  1 0 0 0.00000000
>>>  0-1 0 0.00000000
>>>  0 0 1 0.00000000
>>>        7
>>> -1 0 0 0.00000000
>>>  0 1 0 0.00000000
>>>  0 0 1 0.00000000
>>>        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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