Lab 8: Electronic Band Structure Calculation and Plot

I have tried to make video in a way that ordinary people who are not familiar with Quantum Espresso can understand in common language, I am sorry if there is any error in this video, in this video I have given general information about "Electronic Band Structure Calculation and Plot"

Download pseudopotentail :

=================
&CONTROL
calculation = 'scf'
prefix = 'graphite'
pseudo_dir = '.'
outdir = 'data'
verbosity = 'high'
/

&SYSTEM
celldm(1) = 4.660800451
celldm(3) = 3.164154417
degauss = 1.00000e-02
ecutrho = 4.50000e+02
ecutwfc = 5.00000e+01
ibrav = 4
nat = 4
ntyp = 1
nbnd=16
occupations = "smearing"
smearing = "gaussian"
/

&ELECTRONS

/

K_POINTS {automatic}
6 6 2 0 0 0

ATOMIC_SPECIES
C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
C -0.000000000 -0.000000000 0.250000000
C 0.000000000 -0.000000000 0.750000000
C 0.333333000 0.666667000 0.250000000
C 0.666667000 0.333333000 0.750000000

=========================
&CONTROL
calculation = 'bands'
prefix = 'graphite'
pseudo_dir = '.'
outdir = 'data'
verbosity = 'high'
/

&SYSTEM
celldm(1) = 4.660800451
celldm(3) = 3.164154417
degauss = 1.00000e-02
ecutrho = 4.50000e+02
ecutwfc = 5.00000e+01
ibrav = 4
nat = 4
ntyp = 1
nbnd=16
occupations = "smearing"
smearing = "gaussian"
/

&ELECTRONS

/

! G—M—K—G—A—L—H—A|L—M|H—K comment
K_POINTS {crystal_b}
12
gG 20
M 20
K 20
gG 20
A 20
L 20
H 20
A 0
L 20
M 0
H 20
K 0

ATOMIC_SPECIES
C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
C -0.000000000 -0.000000000 0.250000000
C 0.000000000 -0.000000000 0.750000000
C 0.333333000 0.666667000 0.250000000
C 0.666667000 0.333333000 0.750000000

==================
&bands
prefix = 'graphite',
outdir = 'data',
/

[mirgender]

Dear Mr. Hiran Patel

I am a beginner for the use of quantum espresso and trying to install winmostar and quantum espresso. I tried my best after watching your youtube video about it.

My installed winmoster QE is not working properly. In solid Tab, not a single program is in active mode. In other Tabs there is also the same issue.
If possible, please provide suggestions to remove this issue.

[mohibmohib]

I always noticed that the points (111) became (kx=ky=kz=pi/a) and
X(011) becam (Kx=Ky=pi/a, Kz=0) Is there a rule for transferring them..? please

[saranrajarumugam]

the graph shows like sin curve what is wrong ? even the data looks similar to your data sir please help me...

[mawaisrehman]

How we can find Spectroscopic Limited Maximum Efficiency (SLME) of Perovskite materials by Using CASTEP code or Python?

[mzraf]

Thank you for the tutorial, it was pretty enlightening, but I had a problem with running the bands. in, so I used burai 1.3 to overcome it, but I'm still newbie to it, so can Mr. Hiren make a tutorial on burai?
And thank you profoundly in advance.

[gokhanbayram]

thank you very much sir! i terribly needed this one – and you know where can i find originpro 2020?

[gesi]

Could you please show how we can calculate effective mass from band structure? especially when the maximum valence band and minimum conduction band are at k=0?

[manishkumarsingh]

Sir thanks a lot for making such a helpful video.
I have problem in running third file( bands file).It's not running (showing error # 1
reading bands namelist. )
Please help me out 🙏.

[fensaluke]

Sir how can I get the values of k-points for other materials. I am getting an error " Error in routine bands(1) reading bands namelist" in pw_bands.in file

[happyworld]

Thank you very much for your helpful video. I have two questions, if you have time: 1) How and where to set Fermi energy zero, and how can it be done through origin?, 2) Is there any simpler way to calculate the bandgaps, bandwidths, maximum value of valence band and minimum value of conduction band for each high symmetry points (other than taking origin pointer to each required points to get coordinates)?

[kapilverma]

at 7:36 min, how does "out" folder come. I am not able to run bands.in file. please help.

[prabhakarolichannel]

i saw almost all series, i hope for mos2 also one

[physicsu]

Nice sir first time I drew plot of band structure in Windows, thanks

[ahmettahiri]

Many thanks for your tutorials. I am curious to know what are the computer requirements for "Quantum Espresso". Is it possible to perform all sort of calculations with normal laptops or PC? For instance, if we wanted to perform a GGA:PBE for 512 atoms, is it performable with a laptop?

[naturehealing]

Sir your video is great and informative i have one question that how to plot the band structure with HSE functional??

[jaydeepgupta]

Sir.. How can we calculate temperature dependent band structure?

[karreddularaja]

Thank you very much for your helpful video. iam beginner how to generate band and Pw_band file. which Graphical user interphase is suitable

[priyankajangra]

sir, actually i am plotting band structure but it does not match with can you please help why this is happening

[drayghnunes]

Hi, thanks for the high quality content! I have a question regarding my output SCF file, for some reason it won't display the Fermi energy, any idea why this is happening? Thanks!

[satabdeesahoo]

hello sir can you do a video on band structure calculation for supercells and also do the band unfolding