Re: [Wien] Correct band gap value

[Muhammad Sajjad]

It looks same (in shape). I selected lattice type F and applied strain.
Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept
the volume constant for every value of strain.

On Thu, Dec 10, 2015 at 11:29 AM, Fecher, Gerhard <fec...@uni-mainz.de>
wrote:

> Did you check how the Brillouin zone looks like in the tetragonal case
> after you applied the strain ?
> Is your k-path that you used for the xmgrace plot the one that you like to
> have to find the correct gap ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Donnerstag, 10. Dezember 2015 09:19
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Correct band gap value
>
> Manually means I opened the band structure in xmgrace then simply clicked
> on the CBM and the went to the text editor to read the exact lowest value.
> I am simply using Silicon (with 2% strain) and the plot is along W L G X W.
>
> On Thu, Dec 10, 2015 at 10:35 AM, <t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at>> wrote:
> What does "manually" mean? If it means band structure plotting, then
> probably the VBM and/or CBM is not along the path in the Brillouin zone
> that you chose.
>
> F. Tran
>
>
> On Thu, 10 Dec 2015, Muhammad Sajjad wrote:
>
> I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I
> found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct?
>
> On Thu, Dec 10, 2015 at 12:20 AM, <t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at>> wrote:
>   If your k-mesh is not dense enough such that there is no k-point
>   at the VBM and/or CBM or close to, then :GAP will be larger than
>   the band gap from a band structure.
>
>   F. Tran
>
>   On Wed, 9 Dec 2015, Muhammad Sajjad wrote:
>
> Dear AllDoes the command "grep GAP *.scf" gives
> correct band gap value? as when I found the bottom
> of conduction band in xmgrace it is higher. (bottom
> of CB is
> read correctly by opening the plot in xmgrace and
> then read the date by editing in text editor).
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
>
>   ___
>   Wien mailing list
>   Wien@zeus.theochem.tuwien.ac.at Wien@zeus.theochem.tuwien.ac.at>
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>   SEARCH the MAILING-LIST at:
>
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
___
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Re: [Wien] Correct band gap value

[Fecher, Gerhard]

Did you check how the Brillouin zone looks like in the tetragonal case after 
you applied the strain ? 
Is your k-path that you used for the xmgrace plot the one that you like to have 
to find the correct gap ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad 
[sajja...@gmail.com]
Gesendet: Donnerstag, 10. Dezember 2015 09:19
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Correct band gap value

Manually means I opened the band structure in xmgrace then simply clicked on 
the CBM and the went to the text editor to read the exact lowest value. I am 
simply using Silicon (with 2% strain) and the plot is along W L G X W.

On Thu, Dec 10, 2015 at 10:35 AM, 
<t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at>> wrote:
What does "manually" mean? If it means band structure plotting, then
probably the VBM and/or CBM is not along the path in the Brillouin zone
that you chose.

F. Tran


On Thu, 10 Dec 2015, Muhammad Sajjad wrote:

I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I
found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct?

On Thu, Dec 10, 2015 at 12:20 AM, 
<t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at>> wrote:
  If your k-mesh is not dense enough such that there is no k-point
  at the VBM and/or CBM or close to, then :GAP will be larger than
  the band gap from a band structure.

  F. Tran

  On Wed, 9 Dec 2015, Muhammad Sajjad wrote:

Dear AllDoes the command "grep GAP *.scf" gives
correct band gap value? as when I found the bottom
of conduction band in xmgrace it is higher. (bottom
of CB is
read correctly by opening the plot in xmgrace and
then read the date by editing in text editor).

--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.


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  SEARCH the MAILING-LIST at:
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--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.


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--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] Correct band gap value

[Muhammad Sajjad]

Here is the structure with 2% tensile strain.
SILICON

F   LATTICE,NONEQUIV.ATOMS:  1

MODE OF CALC=RELA unit=ang

 10.511739 10.204090 10.204090 90.00 90.00 90.00

ATOM  -1: X=0.1250 Y=0.1250 Z=0.1250
  MULT= 2  ISPLIT=-2
  -1: X=0.8750 Y=0.8750 Z=0.8750
Si NPT=  781  R0=0.0001 RMT=2.2200   Z: 14.0

LOCAL ROT MATRIX:0.000 0.000 1.000
 1.000 0.000 0.000
 0.000 1.000 0.000
  16  NUMBER OF SYMMETRY OPERATIONS

On Thu, Dec 10, 2015 at 12:05 PM, Muhammad Sajjad <sajja...@gmail.com>
wrote:

> It looks same (in shape). I selected lattice type F and applied strain.
> Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept
> the volume constant for every value of strain.
>
> On Thu, Dec 10, 2015 at 11:29 AM, Fecher, Gerhard <fec...@uni-mainz.de>
> wrote:
>
>> Did you check how the Brillouin zone looks like in the tetragonal case
>> after you applied the strain ?
>> Is your k-path that you used for the xmgrace plot the one that you like
>> to have to find the correct gap ?
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> 
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> 
>> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
>> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
>> sajja...@gmail.com]
>> Gesendet: Donnerstag, 10. Dezember 2015 09:19
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] Correct band gap value
>>
>> Manually means I opened the band structure in xmgrace then simply clicked
>> on the CBM and the went to the text editor to read the exact lowest value.
>> I am simply using Silicon (with 2% strain) and the plot is along W L G X W.
>>
>> On Thu, Dec 10, 2015 at 10:35 AM, <t...@theochem.tuwien.ac.at> t...@theochem.tuwien.ac.at>> wrote:
>> What does "manually" mean? If it means band structure plotting, then
>> probably the VBM and/or CBM is not along the path in the Brillouin zone
>> that you chose.
>>
>> F. Tran
>>
>>
>> On Thu, 10 Dec 2015, Muhammad Sajjad wrote:
>>
>> I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I
>> found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct?
>>
>> On Thu, Dec 10, 2015 at 12:20 AM, <t...@theochem.tuwien.ac.at> t...@theochem.tuwien.ac.at>> wrote:
>>   If your k-mesh is not dense enough such that there is no k-point
>>   at the VBM and/or CBM or close to, then :GAP will be larger than
>>   the band gap from a band structure.
>>
>>   F. Tran
>>
>>   On Wed, 9 Dec 2015, Muhammad Sajjad wrote:
>>
>> Dear AllDoes the command "grep GAP *.scf" gives
>> correct band gap value? as when I found the bottom
>> of conduction band in xmgrace it is higher. (bottom
>> of CB is
>> read correctly by opening the plot in xmgrace and
>> then read the date by editing in text editor).
>>
>> --
>> Kind Regards
>> Muhammad Sajjad
>> Post Doctoral Fellow
>> KAUST, KSA.
>>
>>
>>   ___
>>   Wien mailing list
>>   Wien@zeus.theochem.tuwien.ac.at> Wien@zeus.theochem.tuwien.ac.at>
>>   http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>   SEARCH the MAILING-LIST at:
>>
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>>
>> --
>> Kind Regards
>> Muhammad Sajjad
>> Post Doctoral Fellow
>> KAUST, KSA.
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>>
>> --
>>

Re: [Wien] Correct band gap value

[Muhammad Sajjad]

Manually means I opened the band structure in xmgrace then simply clicked
on the CBM and the went to the text editor to read the exact lowest value.
I am simply using Silicon (with 2% strain) and the plot is along W L G X W.

On Thu, Dec 10, 2015 at 10:35 AM,  wrote:

> What does "manually" mean? If it means band structure plotting, then
> probably the VBM and/or CBM is not along the path in the Brillouin zone
> that you chose.
>
> F. Tran
>
>
> On Thu, 10 Dec 2015, Muhammad Sajjad wrote:
>
> I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I
>> found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct?
>>
>> On Thu, Dec 10, 2015 at 12:20 AM,  wrote:
>>   If your k-mesh is not dense enough such that there is no k-point
>>   at the VBM and/or CBM or close to, then :GAP will be larger than
>>   the band gap from a band structure.
>>
>>   F. Tran
>>
>>   On Wed, 9 Dec 2015, Muhammad Sajjad wrote:
>>
>> Dear AllDoes the command "grep GAP *.scf" gives
>> correct band gap value? as when I found the bottom
>> of conduction band in xmgrace it is higher. (bottom
>> of CB is
>> read correctly by opening the plot in xmgrace and
>> then read the date by editing in text editor).
>>
>> --
>> Kind Regards
>> Muhammad Sajjad
>> Post Doctoral Fellow
>> KAUST, KSA.
>>
>>
>>   ___
>>   Wien mailing list
>>   Wien@zeus.theochem.tuwien.ac.at
>>   http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>   SEARCH the MAILING-LIST at:
>>
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>>
>> --
>> Kind Regards
>> Muhammad Sajjad
>> Post Doctoral Fellow
>> KAUST, KSA.
>>
>>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
___
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Re: [Wien] Correct band gap value

[Fecher, Gerhard]

It seems your knowledge on -- just to name a few -- crystal structures, real 
space, Brillouin zone, symmetry, space groups, and other basics is not that 
high.
Those things, however, you need to know to understand what you are doing in the 
calculations.

F means you have a face centered cell but does not tell you much more, what do 
you mean why the number of symmetry opetrations changes ?

If you distort a cubic lattice (x,y,z  are equal) in one direction, say along 
z, you end up in a tetragonal structure and x (or y) and z are not longer the 
same.
That is the [001], [001] directions are not longer the same, and also [110] and 
[101] are not the same anymore, etc.

I realy suggest that you learn much more about crystal structures before you 
start to calculate something

The forum is not good for teaching textbook knowledge

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad 
[sajja...@gmail.com]
Gesendet: Donnerstag, 10. Dezember 2015 10:05
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Correct band gap value

It looks same (in shape). I selected lattice type F and applied strain. Only 
symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept the volume 
constant for every value of strain.

On Thu, Dec 10, 2015 at 11:29 AM, Fecher, Gerhard 
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
Did you check how the Brillouin zone looks like in the tetragonal case after 
you applied the strain ?
Is your k-path that you used for the xmgrace plot the one that you like to have 
to find the correct gap ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: 
wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Muhammad Sajjad [sajja...@gmail.com<mailto:sajja...@gmail.com>]
Gesendet: Donnerstag, 10. Dezember 2015 09:19
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Correct band gap value

Manually means I opened the band structure in xmgrace then simply clicked on 
the CBM and the went to the text editor to read the exact lowest value. I am 
simply using Silicon (with 2% strain) and the plot is along W L G X W.

On Thu, Dec 10, 2015 at 10:35 AM, 
<t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at><mailto:t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at>>>
 wrote:
What does "manually" mean? If it means band structure plotting, then
probably the VBM and/or CBM is not along the path in the Brillouin zone
that you chose.

F. Tran


On Thu, 10 Dec 2015, Muhammad Sajjad wrote:

I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I
found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct?

On Thu, Dec 10, 2015 at 12:20 AM, 
<t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at><mailto:t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at>>>
 wrote:
  If your k-mesh is not dense enough such that there is no k-point
  at the VBM and/or CBM or close to, then :GAP will be larger than
  the band gap from a band structure.

  F. Tran

  On Wed, 9 Dec 2015, Muhammad Sajjad wrote:

Dear AllDoes the command "grep GAP *.scf" gives
correct band gap value? as when I found the bottom
of conduction band in xmgrace it is higher. (bottom
of CB is
read correctly by opening the plot in xmgrace and
then read the date by editing in text editor).

--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.


  ___
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  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
   

Re: [Wien] Correct band gap value

[tran]

If your k-mesh is not dense enough such that there is no k-point
at the VBM and/or CBM or close to, then :GAP will be larger than
the band gap from a band structure.

F. Tran

On Wed, 9 Dec 2015, Muhammad Sajjad wrote:


Dear AllDoes the command "grep GAP *.scf" gives correct band gap value? as when 
I found the bottom of conduction band in xmgrace it is higher. (bottom of CB is
read correctly by opening the plot in xmgrace and then read the date by editing 
in text editor).

--
Kind Regards
Muhammad Sajjad 
Post Doctoral Fellow
KAUST, KSA.

___
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Re: [Wien] Correct band gap value

[Muhammad Sajjad]

I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I
found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct?


On Thu, Dec 10, 2015 at 12:20 AM,  wrote:

> If your k-mesh is not dense enough such that there is no k-point
> at the VBM and/or CBM or close to, then :GAP will be larger than
> the band gap from a band structure.
>
> F. Tran
>
> On Wed, 9 Dec 2015, Muhammad Sajjad wrote:
>
> Dear AllDoes the command "grep GAP *.scf" gives correct band gap value? as
>> when I found the bottom of conduction band in xmgrace it is higher. (bottom
>> of CB is
>> read correctly by opening the plot in xmgrace and then read the date by
>> editing in text editor).
>>
>> --
>> Kind Regards
>> Muhammad Sajjad
>> Post Doctoral Fellow
>> KAUST, KSA.
>>
>>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
___
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Re: [Wien] Correct band gap value

[tran]

What does "manually" mean? If it means band structure plotting, then
probably the VBM and/or CBM is not along the path in the Brillouin zone
that you chose.

F. Tran

On Thu, 10 Dec 2015, Muhammad Sajjad wrote:


I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I
found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct?

On Thu, Dec 10, 2015 at 12:20 AM,  wrote:
  If your k-mesh is not dense enough such that there is no k-point
  at the VBM and/or CBM or close to, then :GAP will be larger than
  the band gap from a band structure.

  F. Tran

  On Wed, 9 Dec 2015, Muhammad Sajjad wrote:

Dear AllDoes the command "grep GAP *.scf" gives
correct band gap value? as when I found the bottom
of conduction band in xmgrace it is higher. (bottom
of CB is
read correctly by opening the plot in xmgrace and
then read the date by editing in text editor).

--
Kind Regards
Muhammad Sajjad 
Post Doctoral Fellow
KAUST, KSA.


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  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  SEARCH the MAILING-LIST at: 
  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html




--
Kind Regards
Muhammad Sajjad 
Post Doctoral Fellow
KAUST, KSA.

___
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[Wien] Correct band gap value

[Muhammad Sajjad]

Dear All
Does the command "grep GAP *.scf" gives correct band gap value? as when I
found the bottom of conduction band in xmgrace it is higher. (bottom of CB
is read correctly by opening the plot in xmgrace and then read the date by
editing in text editor).

-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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