[Pw_forum] Band Despression

[Manu Hegde]

I had a similar problem and follow the below steps it will work.

1. As mentioned above k-point weight.
2. After SCF , you have to do the keyword 'band' calculations. Looks like
you are plotting band structure after nscf, without running 'band'
calculations.

3. Then do the bands.x calculations to plot the band structure using
gnuplot or plotband.x.

Hope it will help you.

Manu

On Wed, Aug 31, 2016 at 10:45 AM, Dae Kwang Jun <jdaekwang at gmail.com> wrote:

> Dear Santosh,
>
> I think the problem is in your nscf calculation. I think that you used the
> wrong number of weights in k_points or the wrong setting of
> k_points{setting}.
>
> Sincerely,
>
> Dae Kwang Jun
>
>
> On Wednesday, 31 August 2016, 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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