[Pw_forum] complex band of Cu (fwd)

[Manoj Srivastava]

Dear PWSCF users, 
my advisor is interested in the following question. Any suggestions?

-manoj 
---------- Forwarded message ----------
Date: Thu, 03 Jul 2008 11:38:14 -0400
From: Xiaoguang Zhang <xgz at ornl.gov>
Reply-To: zhangx at ornl.gov
To: Manoj Srivastava <manoj at phys.ufl.edu>, pw_forum at pwscf.org
Cc: zhangx at ornl.gov
Subject: Re: [Pw_forum] complex band of Cu (fwd)

Thanks for the reply. Even though we're experimenting with the (100) 
direction which does allow a 2 atom/cell tetragonal unit which yields 
the correct band structure, we are really interested in the (111) 
complex bands. Why is it necessary to use a3 to define the transport 
direction? Wouldn't it be simpler and conceptually clearer to define the 
transport direction to be the norm of the base plane?
Thanks,
Xiaoguang

Manoj Srivastava wrote:
> 
> ---------- Forwarded message ----------
> Date: Wed, 2 Jul 2008 08:01:19 +0200
> From: Alexander <smogunov at sissa.it>
> Reply-To: PWSCF Forum <pw_forum at pwscf.org>
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] complex band of Cu
> 
> Dear Manoj 
> The PWCOND code works only for monoclinic cells
> where the a3 vector of the unit cell (defining the transport direction) is 
> ORTHOGONAL to both a1 and a2. You SHOULD therefore use the tetragonal unit 
> cell with two atoms per cell.
> Regards,
> Alexander
>  
> 
> On Tuesday 01 July 2008 21:31, Manoj Srivastava wrote:
> 
>>Dear PWSCF users,
>> I have been trying to calculate the band structure of bulk Cu. I tried
>>two different kind of unit cells, 2 atoms tetragonal and 1 atom
>>rhombohedron. In case of tetragonal cell, i get the right band structure,
>>but in the case of rhombohedron, d bands of Cu are not at the right place.
>>I believe that these calculations should not depend on the choice of unit
>>cell. I would appreiate if someone could tell me what am I doing wrong?
>>Attached is the band-structure file I get for rhombohedron unit cell and
>>my input file is as follows-
>>
>>&system
>>    ibrav=0
>>    celldm(1)=6.73
>>    nat= 1,
>>    ntyp= 1,
>>    ecutwfc =50.0,
>>    occupations= 'smearing',
>>    smearing='gaussian',
>>    degauss=0.01
>> /
>> &electrons
>>    conv_thr = 1.0e-8
>>    mixing_beta=0.7
>> /
>> ATOMIC_SPECIES
>> Cu       63.55  Cu.pbe-paw_kj.UPF
>> ATOMIC_POSITIONS
>>  Cu 0.0 0.0 0.0
>>K_POINTS (automatic)
>>4 4 4 0 0 0
>>CELL_PARAMETERS
>>    0.5 -0.5  0.0
>>    0.5  0.5  0.0
>>    0.5  0.0  0.5
>>
>># complex bands of cu along the 001 direction K_perp=0
>>cat > cu.cond.in << EOF
>> &inputcond
>>    outdir='$TMP_DIR/'
>>    prefixl='cu'
>>    band_file ='bands.cu'
>>    ikind=0
>>    energy0=10.d0
>>    denergy=-0.04d0
>>    ewind=3.d0
>>    epsproj=1.d-6
>> /
>>    1
>>    0.0 0.0 1.0
>>    500
>>EOF
>>
>>Regards,
>>Manoj Srivastava
>>Graduate Student
>>University of Florida
>>Gainesville, USA.
>>
>>_______________________________________________
>>Pw_forum mailing list
>>Pw_forum at pwscf.org
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> 
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