[Pw_forum] SOC didn't make difference in GaAs band structure
"Masakatsu ITO(伊藤)"
m-ito at aist.go.jp
Thu Mar 13 12:19:40 CET 2014
Dear Alexandra,
Thank you so much again for your advice.
Fully relativistic pseudopotentials and
non-zero starting_magnetization paramters
made the heavy hole band split,
as you see in the attached "gaas_bands.ps".
So the remaining problem is that there is
a strange valence band above those
heavy hole bands in the right-handed side
(Gamma <-> X path) of "gaas_bands.ps" .
( Fermi level is around 8.0 eV. )
I think that spin orbit coupling was surely
included in my calculations, thanks to your advices,
but "gaas_bands.ps" has a wrong valence band..
with my best regards,
Masa
Masakatsu ITO
Green Nanoelectronics Collaborative Research Center
National Institute of Advanced Industrial Science and Technology
(AIST)
(3/13/14, 3:29 PM), "Alexandra Carvalho (雅丽）" wrote:
> Dear Masakatsu,
>
> Try to start up with a magnetisation different from zero, like
>
> starting_magnetization(1) = 0.00001,
> starting_magnetization(2) = 0.00001,
> angle1(1) = 0,
> angle1(2) = 0,
> angle2(1) = 45,
> angle2(2) = 0,
> Alexandra
>
> On 13/03/2014 13:35, "Masakatsu ITO(伊藤)" wrote:
>> Dear Alexandra,
>>
>> Thank you for your advice. I changed my input files
>> to use fully relativistic pseudopotentials,
>> Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF
>> As.rel-pbe-n-kjpaw_psl.0.2.UPF .
>>
>> But the resultant band plotting with spin orbit coupling
>> is not different from that without SOC.
>>
>> Probably I made other mistakes. I'd be really grateful
>> if you or anybody further helps me correct my input files.
>>
>> with my best regards,
>> Masa
>>
>> Masakatsu ITO
>>
>> Green Nanoelectronics Collaborative Research Center
>> National Institute of Advanced Industrial Science and Technology
>> (AIST)
>>
>> (3/13/14, 12:58 PM), "Alexandra Carvalho (雅丽）" wrote:
>>> Dear Masakatsu,
>>>
>>> My understanding is that you should use a fully relativistic
>>> pseudopotential.
>>> Ga.pbe-dn-kjpaw_psl.0.2.UPF is scalar relativistic.
>>>
>>> Alexandra
>>> On 13/03/2014 10:43, "Masakatsu ITO(伊藤)" wrote:
>>>> Dear all,
>>>>
>>>> I'm trying to calculate GaAs band structure with
>>>> spin orbit coupling (SOC), but am sorry that I'm
>>>> relatively a novice about density functional theory.
>>>> I still don't get the right band structure of GaAs.
>>>> Could you please help me correct my mistakes?
>>>>
>>>> The problem is that SOC didn't make difference
>>>> in the band structure plot of GaAs. As you see
>>>> in the attached ps files, "gaas_bands.ps" with SOC is
>>>> quite the same to the band structure plot without SOC.
>>>>
>>>> I plotted those bands along L - Gamma - X path and
>>>> guess that the Fermi level is around 7.0 eV.
>>>> I did this band calculation using the attached input files
>>>> like the following.
>>>>
>>>> $ pw.x < gaas.scf.david.in > gaas.scf.david.out
>>>> $ pw.x < gaas.bands.david.in > gaas.bands.david.out
>>>> $ bands.x < gaas.post.bands.in > gaas.post.bands.out
>>>> $ plotband.x < gaas.plotband.in > gaas.plotband.out
>>>>
>>>> Probably I miss some important parameters to
>>>> deal with SOC, but I cannot figure it out from
>>>> the documents in the network. So I'd be grateful
>>>> if you tell me about my possible mistakes or
>>>> give me any advice.
>>>>
>>>> with my best regards,
>>>> Masa
>>>>
>>>> Masakatsu ITO
>>>>
>>>> Green Nanoelectronics Collaborative Research Center
>>>> National Institute of Advanced Industrial Science and Technology
>>>> (AIST)
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> --
>>> Alexandra Carvalho (雅丽）
>>> Research Fellow
>>> NUS Graphene Research Centre, Office S16-06-07
>>> Singapore
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Alexandra Carvalho (雅丽）
> Research Fellow
> NUS Graphene Research Centre, Office S16-06-07
> Singapore
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='gaas',
pseudo_dir = '/home/mito/espresso-5.0.2/pseudo',
outdir='./temp'
/
&system
ibrav= 2, celldm(1) =10.6827, nat= 2, ntyp= 2,
ecutwfc =80.0,
noncolin = .true.,
lspinorb=.true.,
starting_magnetization(1) = 0.00001,
starting_magnetization(2) = 0.00001,
angle1(1) = 0,
angle1(2) = 0,
angle2(1) = 45,
angle2(2) = 0,
occupations='fixed',
input_dft = 'PBE'
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Ga 69.72 Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF
As 74.92 As.rel-pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS {automatic}
6 6 6 1 1 1
-------------- next part --------------
&control
calculation='bands'
pseudo_dir = '/home/mito/espresso-5.0.2/pseudo',
outdir='./temp',
prefix='gaas'
verbosity='high'
/
&system
ibrav= 2, celldm(1) =10.6827, nat= 2, ntyp= 2,
ecutwfc =80.0,
nbnd = 30,
noncolin = .true.,
lspinorb=.true.,
starting_magnetization(1) = 0.00001,
starting_magnetization(2) = 0.00001,
angle1(1) = 0,
angle1(2) = 0,
angle2(1) = 45,
angle2(2) = 0,
occupations='fixed',
input_dft = 'PBE'
/
&electrons
diagonalization='david'
/
ATOMIC_SPECIES
Ga 69.72 Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF
As 74.92 As.rel-pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS
51
0.500000 0.500000 0.500000 1.0
0.480000 0.480000 0.480000 1.0
0.460000 0.460000 0.460000 1.0
0.440000 0.440000 0.440000 1.0
0.420000 0.420000 0.420000 1.0
0.400000 0.400000 0.400000 1.0
0.380000 0.380000 0.380000 1.0
0.360000 0.360000 0.360000 1.0
0.340000 0.340000 0.340000 1.0
0.320000 0.320000 0.320000 1.0
0.300000 0.300000 0.300000 1.0
0.280000 0.280000 0.280000 1.0
0.260000 0.260000 0.260000 1.0
0.240000 0.240000 0.240000 1.0
0.220000 0.220000 0.220000 1.0
0.200000 0.200000 0.200000 1.0
0.180000 0.180000 0.180000 1.0
0.160000 0.160000 0.160000 1.0
0.140000 0.140000 0.140000 1.0
0.120000 0.120000 0.120000 1.0
0.100000 0.100000 0.100000 1.0
0.080000 0.080000 0.080000 1.0
0.060000 0.060000 0.060000 1.0
0.040000 0.040000 0.040000 1.0
0.020000 0.020000 0.020000 1.0
0.000000 0.000000 0.000000 1.0
0.020000 0.000000 0.020000 1.0
0.040000 0.000000 0.040000 1.0
0.060000 0.000000 0.060000 1.0
0.080000 0.000000 0.080000 1.0
0.100000 0.000000 0.100000 1.0
0.120000 0.000000 0.120000 1.0
0.140000 0.000000 0.140000 1.0
0.160000 0.000000 0.160000 1.0
0.180000 0.000000 0.180000 1.0
0.200000 0.000000 0.200000 1.0
0.220000 0.000000 0.220000 1.0
0.240000 0.000000 0.240000 1.0
0.260000 0.000000 0.260000 1.0
0.280000 0.000000 0.280000 1.0
0.300000 0.000000 0.300000 1.0
0.320000 0.000000 0.320000 1.0
0.340000 0.000000 0.340000 1.0
0.360000 0.000000 0.360000 1.0
0.380000 0.000000 0.380000 1.0
0.400000 0.000000 0.400000 1.0
0.420000 0.000000 0.420000 1.0
0.440000 0.000000 0.440000 1.0
0.460000 0.000000 0.460000 1.0
0.480000 0.000000 0.480000 1.0
0.500000 0.000000 0.500000 1.0
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