[Pw_forum] Problem with the Band Structure Calculation
lan haiping
lanhaiping at gmail.com
Thu Mar 5 13:29:34 CET 2009
Why do you set different weight numbers for K-path ? Is there any standing
point for this ?
On Thu, Mar 5, 2009 at 6:25 PM, 潘登 <panda.deng.pan at gmail.com> wrote:
> Dear All,
>
> I was trying to calculate the band structure of the BaNi2As2 which
> had been calculated in the paper 0809.0499v2 on the arxiv.I could not
> repeat the same struture.The BaNi2As2 occurs in a body centered
> tetragonal structure (I4/mmm) with Ba,Ni and As at the positions
> 2a(0,0,0),4d (0.5,0,0.25)and 4e(0,0,z).Here z equels 0.3476 by the
> experimental result.The lattice parameters are a=4.112 A and c=11.54
> A.
> Any comment about my input of this system?
> my input of scf run:
>
> &control
> calculation = 'scf'
> restart_mode='from_scratch'
> prefix='BaNiAs',
> pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',
> outdir='/disk2/xgwan/tmp/'
> /
> &system
> ibrav=6,
> celldm(1)=7.7702,
> celldm(3)=2.806,
> nat=10,
> ntyp=3,
> ecutwfc = 40.0,
> ecutrho = 400.0,
> occupations= 'tetrahedra'
> /
> &electrons
> diagonalization = 'cg'
> mixing_beta = 0.7
> conv_thr = 1.0d-6
> /
> ATOMIC_SPECIES
> Ba 137.327 Ba.pbe-nsp-van.UPF
> Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
> As 74.9216 As.pbe-n-van.UPF
> ATOMIC_POSITIONS crystal
> Ba 0.0000 0.0000 0.0000
> Ba 0.5000 0.5000 0.5000
> Ni 0.0 0.5 0.25
> Ni 0.5 0.0 0.75
> Ni 0.5 0.0 0.25
> Ni 0.0 0.5 0.75
> As 0.0000 0.0000 0.3476
> As 0.0000 0.0000 0.6524
> As 0.5000 0.5000 0.8476
> As 0.5000 0.5000 0.1524
> K_POINTS {automatic}
> 8 8 8 0 0 0
>
> And my input of band calculation ,bands.x,plotband.x if helps:
> input of band calculation
> &control
> calculation = 'bands'
> prefix='BaNiAs',
> pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',
> outdir='/disk2/xgwan/tmp/'
> wf_collect=.true.
> /
> &system
> ibrav=6,
> celldm(1)=7.7702,
> celldm(3)=2.806,
> nat=10,
> ntyp=3,
> ecutwfc = 40.0,
> ecutrho = 400.0,
> occupations= 'tetrahedra'
> /
> &electrons
> diagonalization = 'cg'
> mixing_beta = 0.7
> conv_thr = 1.0d-6
> /
> ATOMIC_SPECIES
> Ba 137.327 Ba.pbe-nsp-van.UPF
> Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
> As 74.9216 As.pbe-n-van.UPF
> ATOMIC_POSITIONS crystal
> Ba 0.5000 0.5000 0.5000
> Ni 0.5000 0.0000 0.2500
> Ni 0.0000 0.5000 0.2500
> Ni 0.0000 0.5000 0.7500
> Ni 0.5000 0.0000 0.7500
> As 0.0000 0.0000 0.3476
> As 0.0000 0.0000 0.6524
> As 0.5000 0.5000 0.8476
> As 0.5000 0.5000 0.1524
> K_POINTS
> 31
> -0.50 0.50 0.50 1
> -0.45 0.45 0.45 2
> -0.40 0.40 0.40 3
> -0.35 0.35 0.35 4
> -0.30 0.30 0.30 5
> -0.25 0.25 0.25 6
> -0.20 0.20 0.20 7
> -0.15 0.15 0.15 8
> -0.10 0.10 0.10 9
> -0.05 0.05 0.05 10
> 0.00 0.00 0.00 11
> 0.00 0.00 0.05 12
> 0.00 0.00 0.10 13
> 0.00 0.00 0.15 14
> 0.00 0.00 0.20 15
> 0.00 0.00 0.25 16
> 0.00 0.00 0.30 17
> 0.00 0.00 0.35 18
> 0.00 0.00 0.40 19
> 0.00 0.00 0.45 20
> 0.00 0.00 0.50 21
> 0.05 0.05 0.45 22
> 0.10 0.10 0.40 23
> 0.15 0.15 0.35 24
> 0.20 0.20 0.30 25
> 0.25 0.25 0.25 26
> 0.20 0.30 0.20 27
> 0.15 0.35 0.15 28
> 0.10 0.40 0.10 29
> 0.05 0.45 0.05 30
> 0.0 0.50 0.0 31
>
> input of bands.x
> &inputpp
> prefix = 'BaNiAs'
> outdir = '/disk2/xgwan/tmp/'
> filband = 'bands.dat'
> /
> input of plotband.x
> bands.dat
> 2 17
> bands.xmgr
> bands.ps
> 10.5264
> 1.0 10.5264
>
> With these inputs I could not get the same band structure as the paper
> did.I am appreciate for any suggustion and comments.
> Please tell me where I was wrong or which detail I ignored.
>
> Have a nice day.
>
> Deng Pan
> Nanjing Unversity
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--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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