Re: [SIESTA-L] Band Structure and PDOS results not matching

[Nick Papior]

I used PDOS from siesta, just as you said you did in your original post.

2018-02-04 17:25 GMT+01:00 Suman Chowdhury :

> Just let me know how did you calculate the DOS..
>
> On Sat, Feb 3, 2018 at 3:04 AM, Nick Papior  wrote:
>
>> Dear Suman,
>>
>> I think you should solve this yourself.
>>
>> 2018-02-02 5:56 GMT+01:00 Suman Chowdhury :
>>
>>> Dear Nick Papior,
>>>
>>> Thank you so so much for your help. Can you help me in this regard about
>>> how I can get the correct coordinates for plotting the band structure??
>>>
>>> On Thu, Feb 1, 2018 at 3:56 PM, Nick Papior 
>>> wrote:
>>>
 If I run your system without performing cell relaxations I find the
 attached eigenvalues (for the Monkhorst-Pack grid).

 In this case there is *only* a bandgab of ~0.5 eV. Provided that the
 cell-relaxation does not change the spectrum drastically then this is what
 you should suspect in the PDOS.
 Secondly, the PDOS is *exactly* reproducing the bandgab in this
 calculation.

 1) I would highly suggest you to perform cell/coordinate relaxations in
 one directory, then afterwards perform analysis on the relaxed structure,
 PDOS, band-structure, optical, etc.
 2) Possibly your band-structure coordinates are wrong because when I
 plot the bandstructure for this structure it does not capture the correct
 band gab (this *has* to be the problem).

 2018-01-31 16:35 GMT+01:00 Suman Chowdhury 
 :

> I have just tried to see the variation of TDOS by changing the
> smearing parameter. But I could not observe any change in it.
>
> On Wed, Jan 31, 2018 at 6:44 PM, Suman Chowdhury <
> sumanchowdhur...@gmail.com> wrote:
>
>> This is the fdf that I have used...
>>
>> On Thu, Jan 25, 2018 at 11:40 AM, Nick Papior 
>> wrote:
>>
>>> Dear Suman,
>>>
>>> Without data (plots) or fdf file it is very difficult to help you.
>>> It could be that your smearing parameter is too large.
>>>
>>>
>>> 2018-01-24 15:13 GMT+01:00 Suman Chowdhury <
>>> sumanchowdhur...@gmail.com>:
>>>
 Dear SIESTA User,

 Recently I am getting some confusing results by using SIESTA. While
 plotting a band structure I am getting a band gap which is quite large.
 However, when I am trying to plot its corresponding total partial 
 density
 of states (PDOS), I can clearly see that there is no existence of any 
 band
 gap. But interestingly the component PDOS are giving the required band 
 gap.
 The problem is with the total PDOS. Do any of you have any idea about 
 these
 kinds of results...

 --
 *Dr. Suman Chowdhury*



 *Assistant Professor Dept. of Physics, Bangabasi College Kolkata-
 79, West Bengal, India.*


>>>
>>>
>>> --
>>> Kind regards Nick
>>>
>>
>>
>>
>> --
>> *Dr. Suman Chowdhury*
>>
>>
>>
>> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata-
>> 79, West Bengal, India.*
>>
>>
>>
>
>
> --
> *Dr. Suman Chowdhury*
>
>
>
> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata-
> 79, West Bengal, India.*
> * Ph no-+91-9830512232 <+91%2098305%2012232>*
>
>


 --
 Kind regards Nick

>>>
>>>
>>>
>>> --
>>> *Dr. Suman Chowdhury*
>>>
>>>
>>>
>>> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata-
>>> 79, West Bengal, India.*
>>> * Ph no-+91-9830512232 <+91%2098305%2012232>*
>>>
>>>
>>
>>
>> --
>> Kind regards Nick
>>
>
>
>
> --
> *Dr. Suman Chowdhury*
>
>
>
> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 79,
> West Bengal, India.*
> * Ph no-+91-9830512232 <+91%2098305%2012232>*
>
>


-- 
Kind regards Nick

[SIESTA-L] compilation error in tbtrans using netcdf4 in siesta4.1b2

[Dr. Mohan L. Verma]

Dear Siesta Users and developers

I am trying to compile tbtrans using netcdf4 in siesta4.1b2.  I have 
successfully installed NetCDF4 using the method mentioned in the link : 

http://www.mail-archive.com/siesta-l@uam.es/msg09275.html

I am simply using gfortran in compilation. My arch.make file is attached 
herewith. 

During  transiesta compilation error message shown is : 

/4.4.0/include -I/home/drmohanlv/build/netcdf/4.4.0/include   nf_ncdf.f90
nf_ncdf.f90:2342.28:

  real(dp), allocatable :: r
1
Error: Scalar object 'r' at (1) may not be ALLOCATABLE
nf_ncdf.f90:2133.28:

  real(sp), allocatable :: r
1
Error: Scalar object 'r' at (1) may not be ALLOCATABLE
make[2]: *** [nf_ncdf.o] Error 1
make[2]: Leaving directory `/home/drmohanlv/siesta-4.1-b2/Obj/NCDF/src'
make[1]: *** [lib] Error 2
make[1]: Leaving directory `/home/drmohanlv/siesta-4.1-b2/Obj/NCDF'
make: *** [libncdf.a] Error 2
 

And during  tbtrans compilation the error message shown : 


gfortran -c -O2 -fPIC -ftree-vectorize -I../../ 
-I/home/drmohanlv/build/netcdf/4.4.0/include   nf_ncdf.f90
nf_ncdf.f90:2342.28:

  real(dp), allocatable :: r
1
Error: Scalar object 'r' at (1) may not be ALLOCATABLE
nf_ncdf.f90:2133.28:

  real(sp), allocatable :: r
1
Error: Scalar object 'r' at (1) may not be ALLOCATABLE
make[1]: *** [nf_ncdf.o] Error 1
make[1]: Leaving directory 
`/home/drmohanlv/siesta-4.1-b2/Util/TS/TBtrans/NCDF/src'
make: *** [libncdf.a] Error 2
 
Without Netcdf4 both compilation was completed successfully. And similar errors 
are obtained in siesta4.1b3 too. pls help me to sort this issues. 

Thanking you in advanced. 

Dr Mohan L Verma 
Prof & Head
Department of Applied Physics
FET,SSGI Shri Shankaracharya Technical Campus-Junwani, Bhilai (Chhattisgrah) 
INDIA
490020 



Sent from Mail for Windows 10



arch.make
Description: Binary data

Re: [SIESTA-L] wsf.band.max problem

[maryam jamaati]

Dear Afsal,

Thanks a lot for your kind helps. We read the mentioned tutorial. But our
problem doesn't solve.
We want to know how one can specify WFS.Band.Max for different physical
systems.

Best regards,
Maryam Jamaati

On Fri, Feb 2, 2018 at 2:13 AM, KAREEKUNNAN Afsal  wrote:

> Dear Maryam Jamaati,
>
> It is specified by putting the number of highest band you need to
> calculate fatbands. An example is given below.
>
> WFS.Write.For.Bands.true.
> WFS.Band.Min 1
> WFS.Band.Max 10
>
> This gives the information for bands from 1 to 10. Note that WFS.Band.Min
> represent the band with lowest energy.
>
> You may also refer to this tutorial by Prof. Javier Junquera on fatbands.
>
> http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/
> Structuralproperties/Fatbands-SrTiO3/Exercise-Fatbands-SrTiO3.pdf
>
> For more tutorials, refer to his page
>
> http://personales.unican.es/junqueraj/JavierJunquera_
> files/Metodos/Hands-on-session.html
>
> Thanks & Regards
> Afsal
>
> --
> *From: *"maryam jamaati" 
> *To: *siesta-l@uam.es
> *Sent: *Friday, February 2, 2018 1:48:49 AM
> *Subject: *[SIESTA-L] wsf.band.max problem
>
> Dear siesta users,
> How we can specify number of wfs.band.max for calculation of fatband?
>
> sincerely yours,
>
> maryam jamaati
>
>