[Pw_forum] Band Dispresion

[Dae Kwang Jun]

Dear Santosh,

I am sending you the files. I used the same k-point path that you attached
in the email before.

First, you need to perform an scf calculation. Here is the input file for
it:

&CONTROL
calculation = 'scf'
verbosity = 'high'
restart_mode = 'from_scratch'
outdir = '/home/jdk/QE'
pseudo_dir = '/home/jdk/QE_pseudo'
prefix = 'Si'
/
&SYSTEM
a = 5.43
nat = 1
ntyp = 1
nbnd = 20
ecutwfc = 60
occupations = 'fixed'
space_group = 227
/
&ELECTRONS
diagonalization = 'david'
/
ATOMIC_SPECIES
Si  28.0855  Si.pz-vbc.UPF
ATOMIC_POSITIONS {crystal_sg}
Si  8a
K_POINTS {automatic}
6 6 6 0 0 0

Next you perform an nscf calculation. The input file for an nscf
calculation is:


&CONTROL
calculation = 'bands'
verbosity = 'high'
restart_mode = 'from_scratch'
outdir = '/home/jdk/QE'
pseudo_dir = '/home/jdk/QE_pseudo'
prefix = 'Si'
/
&SYSTEM
a = 5.43
nat = 1
ntyp = 1
nbnd = 20
ecutwfc = 60
occupations = 'fixed'
space_group = 227
/
&ELECTRONS
diagonalization = 'david'
/
ATOMIC_SPECIES
Si  28.0855  Si.pz-vbc.UPF
ATOMIC_POSITIONS {crystal_sg}
Si  8a
K_POINTS {crystal_b}
10
0.0000 0.0000 0.0000 20
0.0000 0.5000 0.5000 20
0.2500 0.7500 0.5000 20
0.3750 0.7500 0.3750 20
0.0000 0.0000 0.0000 20
0.5000 0.5000 0.5000 20
0.2500 0.6250 0.6250 20
0.2500 0.7500 0.5000 20
0.5000 0.5000 0.5000 20
0.3750 0.7500 0.3750 1


Note that you need to specify a prefix. Also, note that you need to specify
the k-point path in the nscf calculation.

Afterwards, you use bandsx. The input file for bands.x is:

&BANDS
prefix = 'Si'
outdir = '/home/jdk/QE'
filband = 'Si.bands.dat'
no_overlap = .true.
/


Finally, you use plotbands.x. There is no need for an input file for
plotbands.x. It is done interactively. Here is a rotated screenshot of the
ps file.


​
Sincerely,

Dae Kwang Jun


On Sat, Sep 3, 2016 at 8:47 PM, Francesco Pelizza <
francesco.pelizza at strath.ac.uk> wrote:

> Dear Santosh,
>
>
> Can you try to plot using plotband.x ?
>
> It does the job properly, if you have problem of overlapping line using in
> the bands calculation noroverlap= .true., you will also resolve that problem
>
>
> But can you try to use plotband.x ??????????
>
>
>
> Il 03/09/2016 10:28, Santosh Chiniwar ha scritto:
>
> If anybody can give me the simplest example for silicon Energy band
> dispersion ( for a single unit cell).
>
> I couldn't find a manual on how to write a code for Quantum Espresso. I
> followed some tutorial example and tried with it.
>
>  I may be completely wrong to do it.
>
>  Can anybody tell me or direct me to  a good resource?
>
> Thank you very much
>
> On 3 September 2016 at 15:01, Santosh Chiniwar <santosh.chini at gmail.com>
> wrote:
>
>> Thanks for reply,
>>
>> First of all, I am new to this forum and I couldn't see reply until
>> searching with similar Topic :).  Thanks for the reply.
>>
>> Looks like I made lots of mistake!!!
>>
>> Can anybody please give me the procedure to get bands structrue with some
>> example. so that I can follow it.
>>
>> Thank you very much
>>
>>
>> Kind Regards
>>
>> On 2 September 2016 at 19:43, Santosh Chiniwar <santosh.chini at gmail.com>
>> wrote:
>>
>>> May get any reply from anybody.
>>> Thank you
>>>
>>> On 02-Sep-2016 9:40 am, "Santosh Chiniwar" <santosh.chini at gmail.com>
>>> wrote:
>>>
>>>> May I accept any reply please
>>>>
>>>> thanks and kind regards
>>>> iquantware
>>>>
>>>> On 31-Aug-2016 10:12 pm, "Santosh Chiniwar" <santosh.chini at gmail.com>
>>>> wrote:
>>>>
>>>>> Dear Pw_forum,
>>>>>      I am trying to simulate silicon from tutorial. But I couldn't
>>>>>  line plot get on Bands.ps. But instead I got point spread.
>>>>>
>>>>> [image: Inline images 1]
>>>>> Bands.in    code is following
>>>>> &bands
>>>>>     prefix  = 'Si_exc2'
>>>>>      outdir='./'
>>>>>     filband = 'siliconbands.dat'
>>>>> /
>>>>>
>>>>>
>>>>> and
>>>>> plotbands.in  code is following
>>>>>
>>>>> bands.dat
>>>>> -6.00 10.00
>>>>> bands.xmgr
>>>>> bands.ps
>>>>> 6.337
>>>>> 1.00 6.337
>>>>>
>>>>> Any help or suggestion is appreciated.
>>>>>
>>>>> I am looking for band structure plot as following.
>>>>> [image: Inline images 2]
>>>>>
>>>>> I have used macbook and used preview to open bands.ps in Mac OsX.
>>>>>
>>>>> Thank you
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>
>>
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160906/9a73a842/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Screenshot from 2016-09-06 11-41-12.png
Type: image/png
Size: 153824 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160906/9a73a842/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: image/png
Size: 8052 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160906/9a73a842/attachment-0001.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: image/png
Size: 66220 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160906/9a73a842/attachment-0002.png>