[Pw_forum] Band Despression

[Andrew Supka]

Which K_POINTS did you choose when you did your bands calculation with pw.x?

Andrew Supka
PhD Student - Science of Advanced Materials
Central Michigan University

On Sep 3, 2016 5:31 AM, "Santosh Chiniwar" <santosh.chini at gmail.com> wrote:

> 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
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>
>>
>
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