Dear B.S. Bhushan,
Unfortunately, at the moment I have no way to check your input file.
I'm in business trips. Maybe a bit later.
But in principle, I can send you my input files for silicene,
which has the same symmetry. You are not correctly listed k-points.
Once you specify K_POINTS {crystal_b}, then you should take
a k-point position like this:
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list
The band structure I formed by bands.x code which is part of Espresso.
So, also you can plot bands.out file by means Origin or other similar code.
01.12.2016, 01:15, "Shan" <[email protected]>:
> Dear Prof. Cantele, and Prof. Chibisov
>
> I have incorporated the changes suggested by you, However the problem
> persists.
>
> please suggest. I will really appreciate a lot, if you can edit and verify
> the above code.
>
> On Wed, Nov 30, 2016 at 12:48 PM, Shan <[email protected]> wrote:
>> Dear Prof. Chibisov,
>>
>> Thank you very much for your reply.
>>
>> I am pleased to have your reply. I know you for the last 2 years, as I work
>> under Dr. Anurag Srivastava. Sure, I will convey your greetings to him.
>>
>> Thank you again for your reply.
>>
>> B. S. Bhushan
>>
>> On Tue, Nov 29, 2016 at 7:49 PM, Andrey Chibisov <[email protected]>
>> wrote:
>>> Dear B.S. Bhushan,
>>> I see you're from Gwalior. I know this institution.
>>> Unless, of course I was not mistaken. Give please greetings to Dr. Anurag
>>> Srivastava.
>>> And now, with regard to the graphene.
>>> 1. The structure must be relaxing.
>>> 2. Add the nbnd parameter (with empty state), to watch the band gap.
>>> 3. In the graphene there is a spin-orbit interaction. Use the options:
>>> noncolin, lspinorb, starting_magnetization and Fully-Relativistic Pseudo to
>>> get a good value bandgap.
>>>
>>> So, I hope it will help.
>>>
>>> 29.11.2016, 22:03, "Shan" <[email protected]>:
>>>> Dear Experts,
>>>>
>>>> I am beginner of QE. As part of the practice, I am extracting the basic
>>>> structural and electronic properties of simple semiconducting materials,
>>>> 1D and 2D structures. Things were fine untill i tried graphene. However, I
>>>> stuck with graphene band structure for the last 3 days. As a beginner, I
>>>> have done everything i can to resolve the problem. when i try to plot the
>>>> band structure of 2 atom graphene, either i get a wrong band gap or an
>>>> empty plot.
>>>>
>>>> Here I am attaching the SCF code and Bandstructure code. Can someone
>>>> please verify and tell me where the problem is.
>>>>
>>>> SCF code:-
>>>>
>>>> &CONTROL
>>>> calculation='scf',
>>>> outdir='.',
>>>> prefix='pwscf',
>>>> pseudo_dir='.',
>>>> verbosity='low',
>>>> tprnfor=.true.,
>>>> tstress=.true.,
>>>> /
>>>>
>>>> &SYSTEM
>>>> ibrav=4,
>>>> celldm(1)=4.6509939378d0, celldm(3)=4.536666,
>>>> nat=2,
>>>> ntyp=1,
>>>> ecutwfc=30,
>>>> ecutrho=120,
>>>> input_dft='pbe',
>>>> occupations='smearing',
>>>> smearing='mv',
>>>> degauss=0.005d0,
>>>> /
>>>>
>>>> &ELECTRONS
>>>> conv_thr=1d-08,
>>>> mixing_beta=0.7d0,
>>>> /
>>>>
>>>> ATOMIC_SPECIES
>>>> C 12.010700d0 C.pbe-n-rrkjus_psl.0.1.UPF
>>>>
>>>> ATOMIC_POSITIONS {crystal}
>>>> C 0.0000000000d0 0.0000000000d0 0.0000000000d0
>>>> C 0.3333333333d0 0.6666666667d0 0.0000000000d0
>>>>
>>>> K_POINTS {automatic}
>>>> 22 22 1 0 0 0
>>>>
>>>> Band Structure code:-
>>>>
>>>> &CONTROL
>>>> calculation='bands',
>>>> outdir='.',
>>>> prefix='pwscf',
>>>> pseudo_dir='.',
>>>> verbosity='high',
>>>> /
>>>>
>>>> &SYSTEM
>>>> ibrav=4,
>>>> celldm(1)=4.6509939378d0, celldm(3)=4.536666,
>>>> nat=2,
>>>> ntyp=1,
>>>> ecutwfc=30,
>>>> ecutrho=120,
>>>> input_dft='pbe',
>>>> occupations='smearing',
>>>> smearing='mv',
>>>> degauss=0.005d0,
>>>> /
>>>>
>>>> &ELECTRONS
>>>> conv_thr=1d-08,
>>>> mixing_beta=0.7d0,
>>>> /
>>>>
>>>> ATOMIC_SPECIES
>>>> C 12.010700d0 C.pbe-n-rrkjus_psl.0.1.UPF
>>>>
>>>> ATOMIC_POSITIONS {crystal}
>>>> C 0.0000000000d0 0.0000000000d0 0.0000000000d0
>>>> C 0.3333333333d0 0.6666666667d0 0.0000000000d0
>>>>
>>>> K_POINTS {crystal_b}
>>>> 5
>>>> 0.000 0.0 0.16666667 10 ! A
>>>> 0.000 0.000 0.0 20 ! G
>>>> 0.33333333 0.57735027 0.0 20 ! K
>>>> 0.33333333 0.0 0.0 20 ! M
>>>> 0.0 0.0 0.0 0 ! G
>>>>
>>>> Thank you very much in advance,
>>>>
>>>> Regards,
>>>> B S Bhushan
>>>> Ph.D Scholar
>>>> Indian Institute of Information Technology and Management, Gwalior,
>>>> India.
>>>>
>>>> ,
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> [email protected]
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>> --
>>> Best regards,
>>> Andrey Chibisov. Ph.D.
>>> Numerical method of mathematical physics Laboratory,
>>> Computational Center, Russian Academy of Sciences.
>>> Khabarovsk, Russia
>>> Web page: https://www.researchgate.net/profile/A_Chibisov
>>> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>>> _______________________________________________
>>> Pw_forum mailing list
>>> [email protected]
>>> http://pwscf.org/mailman/listinfo/pw_forum
> ,
>
> _______________________________________________
> Pw_forum mailing list
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
--
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en&CONTROL
calculation ='scf',
verbosity = 'high',
restart_mode='from_scratch',
pseudo_dir=''
outdir=''
wf_collect=.TRUE.,
/
&SYSTEM
ibrav = 4,
celldm(1) = 29.2288818501624748,
celldm(3) = 0.67818217318387354967848216167569,
nat = 32,
ntyp = 1,
ecutwfc = 33,
ecutrho = 264,
occupations = 'smearing', smearing = 'gauss', degauss = 0.02,
nosym=.true.,
lspinorb=.true.,
noncolin=.true.,
nbnd =160,
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.3,
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
cell_dynamics = 'bfgs',
cell_dofree = 'xy',
/
ATOMIC_SPECIES
Si 28.0855 Si.pbesol.UPF
ATOMIC_POSITIONS (crystal)
Si -0.001982453 -0.014682086 0.559780446
Si 0.081392257 0.151982115 0.518079535
Si 0.248017640 -0.014681957 0.559780426
Si 0.331392305 0.151982040 0.518079511
Si 0.498017904 -0.014682025 0.559780427
Si 0.581392412 0.151982082 0.518079537
Si 0.748017844 -0.014681946 0.559780462
Si 0.831392181 0.151981901 0.518079546
Si -0.001982102 0.235318075 0.559780582
Si 0.081391518 0.401983451 0.518079990
Si 0.248017798 0.235317970 0.559780543
Si 0.331391618 0.401983485 0.518080113
Si 0.498017653 0.235318162 0.559780514
Si 0.581391565 0.401983061 0.518080094
Si 0.748017631 0.235317817 0.559780493
Si 0.831392426 0.401982556 0.518079566
Si -0.001982376 0.485324502 0.559780463
Si 0.081393139 0.651984220 0.518079110
Si 0.248017508 0.485324521 0.559780446
Si 0.331392512 0.651985365 0.518079573
Si 0.498017572 0.485324757 0.559780413
Si 0.581392357 0.651985021 0.518079542
Si 0.748017481 0.485317676 0.559780310
Si 0.831392339 0.651982243 0.518079625
Si -0.001982478 0.735317878 0.559780247
Si 0.081392431 0.901982108 0.518079602
Si 0.248017743 0.735324822 0.559780345
Si 0.331392959 0.901983773 0.518079058
Si 0.498017544 0.735324505 0.559780417
Si 0.581393044 0.901984049 0.518079073
Si 0.748017674 0.735317826 0.559780477
Si 0.831392355 0.901982035 0.518079515
K_POINTS automatic
18 18 1 0 0 0&CONTROL
calculation ='bands',
verbosity = 'high',
restart_mode='from_scratch',
pseudo_dir=''
outdir=''
wf_collect=.TRUE.,
/
&SYSTEM
ibrav = 4,
celldm(1) = 29.2288818501624748,
celldm(3) = 0.67818217318387354967848216167569,
nat = 32,
ntyp = 1,
ecutwfc = 50,
ecutrho=400,
occupations = 'smearing', smearing = 'gauss', degauss = 0.02,
nosym=.true.,
starting_magnetization(1) = 0.4,
lspinorb=.true.,
noncolin=.true.,
nbnd =135,
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.3,
/
#&IONS
#ion_dynamics = 'bfgs',
#/
#&CELL
#cell_dynamics = 'bfgs',
#cell_dofree = 'xy',
/
ATOMIC_SPECIES
Si 28.0855 Si.pbesol.UPF
ATOMIC_POSITIONS (crystal)
Si -0.001982453 -0.014682086 0.559780446
Si 0.081392257 0.151982115 0.518079535
Si 0.248017640 -0.014681957 0.559780426
Si 0.331392305 0.151982040 0.518079511
Si 0.498017904 -0.014682025 0.559780427
Si 0.581392412 0.151982082 0.518079537
Si 0.748017844 -0.014681946 0.559780462
Si 0.831392181 0.151981901 0.518079546
Si -0.001982102 0.235318075 0.559780582
Si 0.081391518 0.401983451 0.518079990
Si 0.248017798 0.235317970 0.559780543
Si 0.331391618 0.401983485 0.518080113
Si 0.498017653 0.235318162 0.559780514
Si 0.581391565 0.401983061 0.518080094
Si 0.748017631 0.235317817 0.559780493
Si 0.831392426 0.401982556 0.518079566
Si -0.001982376 0.485324502 0.559780463
Si 0.081393139 0.651984220 0.518079110
Si 0.248017508 0.485324521 0.559780446
Si 0.331392512 0.651985365 0.518079573
Si 0.498017572 0.485324757 0.559780413
Si 0.581392357 0.651985021 0.518079542
Si 0.748017481 0.485317676 0.559780310
Si 0.831392339 0.651982243 0.518079625
Si -0.001982478 0.735317878 0.559780247
Si 0.081392431 0.901982108 0.518079602
Si 0.248017743 0.735324822 0.559780345
Si 0.331392959 0.901983773 0.518079058
Si 0.498017544 0.735324505 0.559780417
Si 0.581393044 0.901984049 0.518079073
Si 0.748017674 0.735317826 0.559780477
Si 0.831392355 0.901982035 0.518079515
K_POINTS crystal_b
4
0.000 0.000 0.000 20 #G
0.333 0.333 0.000 20 #K
0.500 0.000 0.000 20 #M
0.000 0.000 0.000 20 #G
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