[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 90.000000 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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