[Pw_forum] Problem with the Band Structure Calculation

[lan haiping]

OK, i just check the INPUT, there is no problem for calculating eigenvalues.

On Thu, Mar 5, 2009 at 8:29 PM, lan haiping <lanhaiping at gmail.com> wrote:

> 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
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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