Re: [Pw_forum] MoS2 valence bands

[Gautam Gaddemane]

Thank you Sir.

Gautam

GAUTAM GADDEMANE
DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
UNIVERSITY OF TEXAS AT DALLAS

On Sun, Feb 25, 2018 at 2:44 AM, Lorenzo Paulatto  wrote:

>  > Is it something I am assuming wrong ?
>
> Dear Gautam,
> if you treat the material as a metal (i.e. if you set a smearing) than
> some conduction bands will be included in the calculation. Kind regards
>
> > Kindly let me know.
> >
> > thank you
> > Gautam
> >
> >
> >
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>
> --
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Re: [Pw_forum] MoS2 valence bands

[Lorenzo Paulatto]

 > Is it something I am assuming wrong ?

Dear Gautam,
if you treat the material as a metal (i.e. if you set a smearing) than 
some conduction bands will be included in the calculation. Kind regards

> Kindly let me know.
> 
> thank you
> Gautam
> 
> 
> 
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[Pw_forum] MoS2 valence bands

[Gautam Gaddemane]

Hello all,
I am trying to calculate the electronic band structure for monolayer MoS2
using quantum espresso.Mo and S both have 6 valence electrons, a total of
18 valence electrons in the unit cell. Hence I expect to have 9 valence
bands but I see that I get 13 valence bands. I have not considered spin
orbit interaction. Is it something I am assuming wrong ? Kindly let me know.

thank you
Gautam
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Re: [Pw_forum] mos2

[ashkan shekaari]

Dear Ari,
Thank you so much for your great help.

On Wed, Apr 6, 2016 at 11:45 PM, Ari P Seitsonen 
wrote:

>
> Dear Ashkan,
>
>   First on your band structures, apparently you have aligned the zero of
> energy, on the vertical axis, somewhat differently. But overall, maybe they
> are correct. I guess that in the "super-cell" you refer the k points
> (Gamma, M, K) to the corresponding reciprocal lattice vectors, so that
> actually M_sc = 1/2 M_uc. And at K_sc you obtain the same gap as at K_uc,
> because the latter is actually K'_sc; shortly, K = (1/3,1/3,0) and K' =
> (-1/3,-1/3,0) = (2/3,2/3,0) (in units of the reciprocal lattice vectors),
> and since K_sc = 1/2 K_uc, also K'_sc = 1/2 K'_uc = K_sc. It might need a
> bit of drawing hexagons, before this become clear. :)
>
>   Back-folding, since in a super-cell your lattice vectors in real space
> are longer, in reciprocal space they are correspondingly shorter (let us
> call them b1_sc and b2_sc). And since you have the periodicity also in the
> reciprocal space, the Brillouin zone is smaller and you have for example
> many more "Gamma points", Gamma_sc, in the original Brillouin zone of the
> "unit cell". So for example in your case, 2x2, b1_sc = 1/2 b1_uc = M_uc. So
> you should obtain the same bands in the super-cell at the point Gamma_sc as
> M_uc. Thus I would see the bands at ca -1.6 and -2.1 eV at M_uc as the
> bands -1.3 and -1.7 eV at Gamma_sc. The band beginning at Gamma_uc and
> going toward 1/2 K_uc, that is also seen Gamma_sc-K_sc. And so on. But not
> only those, you see more bands because of the two two-dimensionality of
> your band structure.
>
>   But to start understanding back-folding I would start by looking at a
> band structure in one dimension: You can take for example a cos(k)
> function, which mimics the dispersion of the s-type band (one can look up
> in a solid-state book why so). When you double the real-space unit cell,
> you can divide the reciprocal unit cell, so you cut the band at mid-point
> between the minimum at Gamma and maximum at X (if that is 1/2 b, you
> reciprocal lattice vector, or if you want to call it "M") and "fold it
> back", going away from the 1/2 X point toward Gamma again but with the same
> energy dependence as before: e(k) = e(X-k). Thus you get two bands in the
> new Brillouin zone, and they have the same energy at the point 1/2 X. Or
> you can go through the exercise of having a super-cell consisting of two
> atoms in the real-space cell, and when you make the atoms as identical, the
> band structure will be as the one of the super-cell, naturally.
>
>   Well, this is certainly much more clearly explained in some text books
> or lecture notes. :)
>
> Greetings,
>
>apsi
>
> PS Indeed, I would also learn how to use a consistent alignment of
> energies in the case of periodic systems with a band gap. Hint: Either
> mid-gap or top of valence band as the reference
>
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
> Ecole Normale Supérieure (ENS), Département de Chimie, Paris
> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>
>
> On Wed, 6 Apr 2016, ashkan shekaari wrote:
>
> Dear Ari,
>> I obtained the bands below via routine calculations (without
>> back-folding). Is something wrong with my calculations?
>>
>> What do you mean back-folding?
>>
>> On Wed, Apr 6, 2016 at 9:30 PM, Ari P Seitsonen 
>> wrote:
>>
>>   Dear Ashkan,
>>
>> Yes, due to back-folding - unless you perform the "back-folding".
>> Jonas Björk told me that they have a public code for doing this and it
>> should
>>   also work with QE (I have not tried it myself though, even if I
>> should have applied it recently - sorry Jonas!)
>>
>>   Greetings,
>>
>>  apsi
>>
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi /
>> http://www.iki.fi/~apsi/
>>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>>   Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>>
>>
>>   On Wed, 6 Apr 2016, ashkan shekaari wrote:
>>
>> Dear QE users,
>> Does the 2*2 supercell of mos2 monolayer have a different
>> band structure than that of the single unit cell?
>>
>>
>> --
>> Best regards,
>> Ashkan Shekaari
>> Plasma Physics Research Center, Science and Research Branch,
>> I A U, 14778-93855 Tehran, Iran.
>> Mobile: +98 (933) 459 7122
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>>
>> --
>> Best regards,
>> Ashkan Shekaari
>> Plasma Physics Research Center, Science and Research Branch,
>> I A U, 14778-93855 Tehran, Iran.
>> Mobile: +98 (933) 459 7122
>>
>>

Re: [Pw_forum] mos2

[Ari P Seitsonen]

Dear Ashkan,

  First on your band structures, apparently you have aligned the zero of 
energy, on the vertical axis, somewhat differently. But overall, maybe 
they are correct. I guess that in the "super-cell" you refer the k points 
(Gamma, M, K) to the corresponding reciprocal lattice vectors, so that 
actually M_sc = 1/2 M_uc. And at K_sc you obtain the same gap as at K_uc, 
because the latter is actually K'_sc; shortly, K = (1/3,1/3,0) and K' = 
(-1/3,-1/3,0) = (2/3,2/3,0) (in units of the reciprocal lattice vectors), 
and since K_sc = 1/2 K_uc, also K'_sc = 1/2 K'_uc = K_sc. It might need a 
bit of drawing hexagons, before this become clear. :)


  Back-folding, since in a super-cell your lattice vectors in real space 
are longer, in reciprocal space they are correspondingly shorter (let us 
call them b1_sc and b2_sc). And since you have the periodicity also in the 
reciprocal space, the Brillouin zone is smaller and you have for 
example many more "Gamma points", Gamma_sc, in the original Brillouin 
zone of the "unit cell". So for example in your case, 2x2, b1_sc = 1/2 
b1_uc = M_uc. So you should obtain the same bands in the super-cell at the 
point Gamma_sc as M_uc. Thus I would see the bands at ca -1.6 and -2.1 eV 
at M_uc as the bands -1.3 and -1.7 eV at Gamma_sc. The band beginning at 
Gamma_uc and going toward 1/2 K_uc, that is also seen Gamma_sc-K_sc. And 
so on. But not only those, you see more bands because of the two 
two-dimensionality of your band structure.


  But to start understanding back-folding I would start by looking at a 
band structure in one dimension: You can take for example a cos(k) 
function, which mimics the dispersion of the s-type band (one can look up 
in a solid-state book why so). When you double the real-space unit cell, 
you can divide the reciprocal unit cell, so you cut the band at mid-point 
between the minimum at Gamma and maximum at X (if that is 1/2 b, you 
reciprocal lattice vector, or if you want to call it "M") and "fold it 
back", going away from the 1/2 X point toward Gamma again but with the 
same energy dependence as before: e(k) = e(X-k). Thus you get two bands in 
the new Brillouin zone, and they have the same energy at the point 1/2 X. 
Or you can go through the exercise of having a super-cell consisting of 
two atoms in the real-space cell, and when you make the atoms as 
identical, the band structure will be as the one of the super-cell, 
naturally.


  Well, this is certainly much more clearly explained in some text books 
or lecture notes. :)


Greetings,

   apsi

PS Indeed, I would also learn how to use a consistent alignment of 
energies in the case of periodic systems with a band gap. Hint: Either 
mid-gap or top of valence band as the reference


-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Wed, 6 Apr 2016, ashkan shekaari wrote:


Dear Ari,
I obtained the bands below via routine calculations (without back-folding). Is 
something wrong with my calculations?

What do you mean back-folding?

On Wed, Apr 6, 2016 at 9:30 PM, Ari P Seitsonen  wrote:

  Dear Ashkan,

    Yes, due to back-folding - unless you perform the "back-folding". Jonas 
Björk told me that they have a public code for doing this and it should
  also work with QE (I have not tried it myself though, even if I should 
have applied it recently - sorry Jonas!)

      Greetings,

         apsi

  
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
    Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
      Ecole Normale Supérieure (ENS), Département de Chimie, Paris
      Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


  On Wed, 6 Apr 2016, ashkan shekaari wrote:

Dear QE users,
Does the 2*2 supercell of mos2 monolayer have a different band 
structure than that of the single unit cell?


--
Best regards,
Ashkan Shekaari
Plasma Physics Research Center, Science and Research Branch, 
I A U, 14778-93855 Tehran, Iran.
Mobile: +98 (933) 459 7122


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--
Best regards,
Ashkan Shekaari
Plasma Physics Research Center, Science and Research Branch, 
I A U, 14778-93855 Tehran, Iran.
Mobile: +98 (933) 459 7122

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Re: [Pw_forum] mos2

[ashkan shekaari]

Dear Ari,

I obtained the bands below via routine calculations (without back-folding).
Is something wrong with my calculations?

What do you mean back-folding?

On Wed, Apr 6, 2016 at 9:30 PM, Ari P Seitsonen 
wrote:

>
> Dear Ashkan,
>
>   Yes, due to back-folding - unless you perform the "back-folding". Jonas
> Björk told me that they have a public code for doing this and it should
> also work with QE (I have not tried it myself though, even if I should have
> applied it recently - sorry Jonas!)
>
> Greetings,
>
>apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
> Ecole Normale Supérieure (ENS), Département de Chimie, Paris
> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>
>
>
> On Wed, 6 Apr 2016, ashkan shekaari wrote:
>
> Dear QE users,
>> Does the 2*2 supercell of mos2 monolayer have a different band structure
>> than that of the single unit cell?
>>
>>
>> --
>> Best regards,
>> Ashkan Shekaari
>> Plasma Physics Research Center, Science and Research Branch,
>> I A U, 14778-93855 Tehran, Iran.
>> Mobile: +98 (933) 459 7122
>>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
*Best regards,*
*Ashkan Shekaari*
*Plasma Physics Research Center, Science and Research Branch, *
*I A U, **14778-93855 Tehran, Iran.*
*Mobile: +98 (933) 459 7122*


supercell.ps
Description: PostScript document


unitcell.ps
Description: PostScript document
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Re: [Pw_forum] mos2

[Ari P Seitsonen]

Dear Ashkan,

  Yes, due to back-folding - unless you perform the "back-folding". Jonas 
Björk told me that they have a public code for doing this and it should 
also work with QE (I have not tried it myself though, even if I should 
have applied it recently - sorry Jonas!)


Greetings,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Wed, 6 Apr 2016, ashkan shekaari wrote:


Dear QE users,
Does the 2*2 supercell of mos2 monolayer have a different band structure than 
that of the single unit cell?


--
Best regards,
Ashkan Shekaari
Plasma Physics Research Center, Science and Research Branch, 
I A U, 14778-93855 Tehran, Iran.
Mobile: +98 (933) 459 7122
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[Pw_forum] mos2

[ashkan shekaari]

Dear QE users,

Does the 2*2 supercell of mos2 monolayer have a different band structure
than that of the single unit cell?


-- 
*Best regards,*
*Ashkan Shekaari*
*Plasma Physics Research Center, Science and Research Branch, *
*I A U, **14778-93855 Tehran, Iran.*
*Mobile: +98 (933) 459 7122*
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Re: [Pw_forum] MoS2 band

[Ari P Seitsonen]

Dear Ashkan,

  PLEASE add your affiliation in all your posts, like was asked by 
Thomas: this is part of the protocol for posting at the QE forum.


  All the bands normally have a zero gradient when hitting the 
high-symmetry points in the Brillouin zone; this is not the case at any of 
your k points except \overline{Gamma}.


  Depending on the convention and units, the definition of some of the 
points can vary; usually they are M = ( 1/2, 0, 0 ) and K = ( 1/3 1/3 0 ) 
in units of the reci-procal lattice vectors.


Greetings from Paris,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Tue, 15 Mar 2016, ashkan shekaari wrote:



Dear Thomas,
Could you please tell me what is the true kpoint list on the path gamma K M
gamma?
I mean the coordinates of the points gamma, K, and M inn BZ.

•••
Best regards,
Ashkan Shekaari
•••

On Mar 15, 2016 1:48 PM, "Thomas Brumme"  wrote:
  Dear Ashkan,

  Have you checked that you use the right k-point list in the band
  structure calculation?
  The K point seems to be wrong... The input file for the scf
  calculation seems to be
  correct even if you could probably use a smaller cutoff, which
  you however need to check.

  Regards

  Thomas

  P.S.: Please add your affiliation.

  On 03/15/2016 07:09 AM, ashkan shekaari wrote:
  Dear all,
I was trying to calculate the band structure of monolayer MoS2
according to the input file below. Although the resulted band
structure had a band gap of about 1.9 eV, it didn't illustrate a
direct type band gap at K high symmetry point in Brillouin zone.
I was wondering if something is wrong with the input file? 

--
Thanks in advance,
Ashkan Shekaari



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Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:  +49 (0)40 8998 6557

email: thomas.bru...@mpsd.mpg.de

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Re: [Pw_forum] MoS2 band

[ashkan shekaari]

Dear Thomas,
Thank you so much for doing me the favor.

•••
Best regards,
Ashkan Shekaari
•••
On Mar 15, 2016 8:25 PM, "Thomas Brumme"  wrote:

> Dear Ashkan,
>
> using the k-path selection tool of XCrysDen I get the coordinates:
>
> 0.00  0.00  0.00  Gamma
> 0.50  0.00  0.00  M
> 0.66 -0.33  0.00  K
> 0.00  0.00  0.00  Gamma
>
> so a possible input for QE could be:
>
> K_POINTS crystal_b
> 4
>  0.00  0.00  0.00  50
>  0.50  0.00  0.00  37
>  0.66 -0.33  0.00  75
>  0.00  0.00  0.00  1
>
> Regards
>
> Thomas
>
>
> On 03/15/2016 05:43 PM, ashkan shekaari wrote:
>
> Dear Thomas,
> Could you please tell me what is the true kpoint list on the path gamma K
> M gamma?
> I mean the coordinates of the points gamma, K, and M inn BZ.
>
> •••
> Best regards,
> Ashkan Shekaari
> •••
> On Mar 15, 2016 1:48 PM, "Thomas Brumme" 
> wrote:
>
>> Dear Ashkan,
>>
>> Have you checked that you use the right k-point list in the band
>> structure calculation?
>> The K point seems to be wrong... The input file for the scf calculation
>> seems to be
>> correct even if you could probably use a smaller cutoff, which you
>> however need to check.
>>
>> Regards
>>
>> Thomas
>>
>> P.S.: Please add your affiliation.
>>
>> On 03/15/2016 07:09 AM, ashkan shekaari wrote:
>>
>> Dear all,
>>
>> I was trying to calculate the band structure of monolayer MoS2 according
>> to the input file below. Although the resulted band structure had a band
>> gap of about 1.9 eV, it didn't illustrate a direct type band gap at K
>> high symmetry point in Brillouin zone. I was wondering if something is
>> wrong with the input file?
>>
>> --
>> Thanks in advance,
>> Ashkan Shekaari
>>
>>
>>
>> ___
>> Pw_forum mailing 
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>>
>>
>> --
>> Dr. rer. nat. Thomas Brumme
>> Max Planck Institute for the Structure and Dynamics of Matter
>> Luruper Chaussee 149
>> 22761 Hamburg
>>
>> Tel:  +49 (0)40 8998 6557
>>
>> email: thomas.bru...@mpsd.mpg.de
>>
>>
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>
>
> ___
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>
> --
> Dr. rer. nat. Thomas Brumme
> Max Planck Institute for the Structure and Dynamics of Matter
> Luruper Chaussee 149
> 22761 Hamburg
>
> Tel:  +49 (0)40 8998 6557
>
> email: thomas.bru...@mpsd.mpg.de
>
>
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Re: [Pw_forum] MoS2 band

[Thomas Brumme]

Dear Ashkan,

using the k-path selection tool of XCrysDen I get the coordinates:

0.00  0.00  0.00  Gamma
0.50  0.00  0.00  M
0.66 -0.33  0.00  K
0.00  0.00  0.00  Gamma

so a possible input for QE could be:

K_POINTS crystal_b
4
 0.00  0.00  0.00  50
 0.50  0.00  0.00  37
 0.66 -0.33  0.00  75
 0.00  0.00  0.00  1

Regards

Thomas


On 03/15/2016 05:43 PM, ashkan shekaari wrote:


Dear Thomas,
Could you please tell me what is the true kpoint list on the path 
gamma K M gamma?

I mean the coordinates of the points gamma, K, and M inn BZ.

•••
Best regards,
Ashkan Shekaari
•••

On Mar 15, 2016 1:48 PM, "Thomas Brumme" > wrote:


Dear Ashkan,

Have you checked that you use the right k-point list in the band
structure calculation?
The K point seems to be wrong... The input file for the scf
calculation seems to be
correct even if you could probably use a smaller cutoff, which you
however need to check.

Regards

Thomas

P.S.: Please add your affiliation.

On 03/15/2016 07:09 AM, ashkan shekaari wrote:

Dear all,

I was trying to calculate the band structure of monolayer MoS2
according to the input file below. Although the resulted band
structure had a band gap of about 1.9 eV, it didn't illustrate a
direct type band gap at K high symmetry point in Brillouin zone.
I was wondering if something is wrong with the input file?

-- 
Thanks in advance,

Ashkan Shekaari



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Dr. rer. nat. Thomas Brumme

Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:  +49 (0)40 8998 6557

email:thomas.bru...@mpsd.mpg.de 


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Luruper Chaussee 149
22761 Hamburg

Tel:  +49 (0)40 8998 6557

email: thomas.bru...@mpsd.mpg.de

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Re: [Pw_forum] MoS2 band

[ashkan shekaari]

Dear Thomas,
Could you please tell me what is the true kpoint list on the path gamma K M
gamma?
I mean the coordinates of the points gamma, K, and M inn BZ.

•••
Best regards,
Ashkan Shekaari
•••
On Mar 15, 2016 1:48 PM, "Thomas Brumme"  wrote:

> Dear Ashkan,
>
> Have you checked that you use the right k-point list in the band structure
> calculation?
> The K point seems to be wrong... The input file for the scf calculation
> seems to be
> correct even if you could probably use a smaller cutoff, which you however
> need to check.
>
> Regards
>
> Thomas
>
> P.S.: Please add your affiliation.
>
> On 03/15/2016 07:09 AM, ashkan shekaari wrote:
>
> Dear all,
>
> I was trying to calculate the band structure of monolayer MoS2 according
> to the input file below. Although the resulted band structure had a band
> gap of about 1.9 eV, it didn't illustrate a direct type band gap at K
> high symmetry point in Brillouin zone. I was wondering if something is
> wrong with the input file?
>
> --
> Thanks in advance,
> Ashkan Shekaari
>
>
>
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> Dr. rer. nat. Thomas Brumme
> Max Planck Institute for the Structure and Dynamics of Matter
> Luruper Chaussee 149
> 22761 Hamburg
>
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>
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Re: [Pw_forum] MoS2 band

[Thomas Brumme]

Dear Ashkan,

Have you checked that you use the right k-point list in the band 
structure calculation?
The K point seems to be wrong... The input file for the scf calculation 
seems to be
correct even if you could probably use a smaller cutoff, which you 
however need to check.


Regards

Thomas

P.S.: Please add your affiliation.

On 03/15/2016 07:09 AM, ashkan shekaari wrote:

Dear all,

I was trying to calculate the band structure of monolayer MoS2 
according to the input file below. Although the resulted band 
structure had a band gap of about 1.9 eV, it didn't illustrate a 
direct type band gap at K high symmetry point in Brillouin zone. I was 
wondering if something is wrong with the input file?


--
Thanks in advance,
Ashkan Shekaari



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Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:  +49 (0)40 8998 6557

email: thomas.bru...@mpsd.mpg.de

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[Pw_forum] MoS2 band

[ashkan shekaari]

Dear all,

I was trying to calculate the band structure of monolayer MoS2 according to
the input file below. Although the resulted band structure had a band gap
of about 1.9 eV, it didn't illustrate a direct type band gap at K high
symmetry point in Brillouin zone. I was wondering if something is wrong
with the input file?

-- 
Thanks in advance,
Ashkan Shekaari


0-scf.in
Description: Binary data


011.ps
Description: PostScript document
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Re: [Pw_forum] MoS2 nanoribbon

[Ari Paavo Seitsonen]

Dear °° (Please read the instructions on how to post to this mailing list -
in particular about the affiliation)

  You seem to have a strange input file: You vary the lattice constants but
nto the coordinates: They are always given in absolute coordinates. I
wonder what you want to calculate... ;)

Greetings from Rainy Montrouge,

   apsi

PS Did you check that your cut-off energies are sufficient for a good
convergence? Or do you plan to do it later? Is the system supposed to be a
semi-conductor? If yes, I would switch off the smearing of the occupation
numbers

2015-09-12 15:26 GMT+02:00 gyanu khatri :

> i have a problem regarding the lattice parameter of mos2 nanoribbon. In
> papers it is found to be 3.17 Angstron but in my convergence it comes out
> to be 3.03 Angstrom.
> Following is my input file for the lattice convergence.
>
> anyone please help me..
>
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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
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Re: [Pw_forum] MoS2 nanoribbon

[Lorenzo Paulatto]

On Saturday, September 12, 2015 07:11:06 PM gyanu khatri wrote:
> i have a problem regarding the lattice parameter of mos2 nanoribbon. In
> papers it is found to be 3.17 Angstron but in my convergence it comes out
> to be 3.03 Angstrom.
> Following is my input file for the lattice convergence.
> 
> anyone please help me..

Hello,
please, be more specific.

If you expect us to need them also send the outputs, because we do not have 
time to rerun all your calculations. Also, if you find a certain value in a 
certain paper, tell us exactly which paper.

kind regards

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115
4 place Jussieu 75252 Paris Cédex 05


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[Pw_forum] MoS2 nanoribbon

[gyanu khatri]

i have a problem regarding the lattice parameter of mos2 nanoribbon. In
papers it is found to be 3.17 Angstron but in my convergence it comes out
to be 3.03 Angstrom.
Following is my input file for the lattice convergence.

anyone please help me..


d1.sh
Description: Bourne shell script
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Re: [Pw_forum] Mos2

[ashkan shekaari]

Dear cantele
Thanks so much.
Can I import temperature in my band calculations? Somehow in input file.

Best Regards
Ashkan Shekaari
Independent Condensed-Matter Researcher / Programmer
Tehran, Iran
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http://fizx.blogfa.com
On Jun 10, 2015 2:50 PM, "Giovanni Cantele" 
wrote:

> maybe there is something wrong in your path, but this cannot be seen if
> you do not provide also
> the input file of the non self-consistent calculation (calculation=‘bands’
> or calculation=‘nscf’).
>
> However, possible coordinates of K are: (1/3,1/3,0), (2/3,-1/3,0), (1/3,
> -2/3,0), (-1/3,-1/3,0), (-2/3,1/3,0), (-1/3,2/3,0).
> So, it seems that for sure the coordinates of your K point are wrong.
> Moreover, the coordinates of the M point (that you do not provide)
> should be wrong as well, because it seems that also the band structure
> along M-Gamma has some issues.
>
> If you choose (2/3,-1/3,0), use (1/2,0,0) for M point.
>
> Giovanni
>
> On 10 Jun 2015, at 00:08, ashkan shekaari  wrote:
>
> Dear all
> Why I can not obtain the true band structure?
> I mean I can not obtain the max of valence and min of conduction bands at
> K. Why?
> The band and scf.in are enclosed.
> I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.
>
> Best Regards
> Ashkan Shekaari
> Independent Condensed-Matter Researcher / Programmer
> Tehran, Iran
> Tell: +98 933 459 7122 ; +98 921 346 7384
> Website: http://fizx.blogfa.com
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>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
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Re: [Pw_forum] Mos2

[Giovanni Cantele]

maybe there is something wrong in your path, but this cannot be seen if you do 
not provide also
the input file of the non self-consistent calculation (calculation=‘bands’ or 
calculation=‘nscf’).

However, possible coordinates of K are: (1/3,1/3,0), (2/3,-1/3,0), (1/3, 
-2/3,0), (-1/3,-1/3,0), (-2/3,1/3,0), (-1/3,2/3,0).
So, it seems that for sure the coordinates of your K point are wrong. Moreover, 
the coordinates of the M point (that you do not provide)
should be wrong as well, because it seems that also the band structure along 
M-Gamma has some issues.

If you choose (2/3,-1/3,0), use (1/2,0,0) for M point.

Giovanni

> On 10 Jun 2015, at 00:08, ashkan shekaari  wrote:
> 
> Dear all
> Why I can not obtain the true band structure?
> I mean I can not obtain the max of valence and min of conduction bands at K. 
> Why?
> The band and scf.in  are enclosed.
> I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.
> 
> Best Regards
> Ashkan Shekaari
> Independent Condensed-Matter Researcher / Programmer
> Tehran, Iran
> Tell: +98 933 459 7122 ; +98 921 346 7384
> Website: http://fizx.blogfa.com 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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Re: [Pw_forum] Mos2

[ashkan shekaari]

Dear kondrin
Does it mean my calculation is wrong?

Best Regards
Ashkan Shekaari
Independent Condensed-Matter Researcher / Programmer
Tehran, Iran
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http://fizx.blogfa.com
On Jun 10, 2015 2:01 PM, "MKondrin"  wrote:

> ashkan shekaari wrote:
> >
> > Dear all
> > Why I can not obtain the true band structure?
> > I mean I can not obtain the max of valence and min of conduction bands
> > at K. Why?
> > The band and scf.in  are enclosed.
> > I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.
> >
> Hi!
>
> I am not sure but AFAIK band structure with direct gap at K-point is
> realized only at certain stacking of MoS2 sheets. In your input file
> only one sheet is described, so its stacking is determined by the space
> group. I suppose that in this case the best practice is to check that QE
> indeed found all symmetry operations (the number of Sym. Ops. is written
> in the beginning of output file -- at least it should be equal to the
> one you have in mind).
>
> Best regards,
>
> M. V. Kondrin (High Pressure Physics Institute RAS)
> >
> > Best Regards
> > Ashkan Shekaari
> > Independent Condensed-Matter Researcher / Programmer
> > Tehran, Iran
> > Tell: +98 933 459 7122 ; +98 921 346 7384
> > Website: http://fizx.blogfa.com
> >
> > 
> >
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Re: [Pw_forum] Mos2

[Thomas Brumme]

Dear Ashkan,

In general it would also help to see your input file for the 
band-structure calculation.

I have however two remarks which could help:

1. if you want to calculate the electronic structure of an isolated 
monolayer of MoS2
(as your input file suggests) then you don't need any k points along z. 
You can reduce

the k-point grid in the self-consistent calculation to 12x12x1.
2. I think the coordinates you give do not correspond to any K point in 
the BZ, but I

could be wrong.
(2/3,-1/3,0) would be correct, or (1/3,1/3,0).

I always use XCrysDen to find the correct k points. Just load your 
structure and use

the k-path selection tool.

Regards

Thomas

On 06/10/2015 12:08 AM, ashkan shekaari wrote:


Dear all
Why I can not obtain the true band structure?
I mean I can not obtain the max of valence and min of conduction bands 
at K. Why?

The band and scf.in  are enclosed.
I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.

Best Regards
Ashkan Shekaari
Independent Condensed-Matter Researcher / Programmer
Tehran, Iran
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http://fizx.blogfa.com



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Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
75005 Paris

Tel:  +33 (0) 1 442 77204

email: thomas.bru...@impmc.upmc.fr

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Re: [Pw_forum] Mos2

[MKondrin]

ashkan shekaari wrote:
>
> Dear all
> Why I can not obtain the true band structure?
> I mean I can not obtain the max of valence and min of conduction bands 
> at K. Why?
> The band and scf.in  are enclosed.
> I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.
>
Hi!

I am not sure but AFAIK band structure with direct gap at K-point is 
realized only at certain stacking of MoS2 sheets. In your input file 
only one sheet is described, so its stacking is determined by the space 
group. I suppose that in this case the best practice is to check that QE 
indeed found all symmetry operations (the number of Sym. Ops. is written 
in the beginning of output file -- at least it should be equal to the 
one you have in mind).

Best regards,

M. V. Kondrin (High Pressure Physics Institute RAS)
>
> Best Regards
> Ashkan Shekaari
> Independent Condensed-Matter Researcher / Programmer
> Tehran, Iran
> Tell: +98 933 459 7122 ; +98 921 346 7384
> Website: http://fizx.blogfa.com
>
> 
>
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[Pw_forum] Mos2

[ashkan shekaari]

Dear all
Why I can not obtain the true band structure?
I mean I can not obtain the max of valence and min of conduction bands at
K. Why?
The band and scf.in are enclosed.
I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.

Best Regards
Ashkan Shekaari
Independent Condensed-Matter Researcher / Programmer
Tehran, Iran
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http://fizx.blogfa.com


scf.in
Description: Binary data
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[Pw_forum] Mos2 spin orbital coupling

[Pourya Ayria]

Dear Rui

I appreciate you for your help. I will try it and I will tell you the result.

Best Regard,
Pourya
> Dear Pourya
> You should use full relativistic pesudopotential(files with .rel) for Mo.
> And I suggest you set a starting magnetization. In my experience the band
> gap usually gets reduced when SOI added.
> Best Wishes
> Pang Rui
> On Fri, 06 Jun 2014 20:17:55 +0900, pourya 
> wrote:
>> Dear all
>> Hi,
>> I calculate spin orbital coupling for Mos2 but I do not know why the
>> band dispersion is completely similar to non spin orbital coupling bands
>
>> structure.
>> I will deeply appreciate you to give me some points to understand where
>> my misunderstanding is.
>>
>> Thanks in advance,
>>
>> Pourya
>> PhD student of Tohoku University
>>
>> &control
>>   calculation = 'bands'
>>   prefix='mos2',
>>   tstress = .true.
>>   tprnfor = .true.
>>   pseudo_dir = './pseudo',
>>   outdir='./'
>>  wf_collect = .true.
>> /
>> &system
>>   ibrav = 4,
>>   celldm(1) = 5.9735,
>>   celldm(3) = 5,
>>   nat = 3,
>>   ntyp = 2,
>>   nbnd =50,
>>   ecutwfc = 50.0,
>>   ecutrho = 250.0,
>>   occupations = 'smearing'
>>   smearing = 'm-v'
>>   degauss = 0.02
>>  lspinorb = .true.
>>  noncolin = .true.
>> /
>> &electrons
>>   mixing_beta = 0.7
>>   conv_thr = 1.0d-8
>> /
>> &ions
>> /
>> ATOMIC_SPECIES
>> Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF
>> S  16.0 S.pbe-n-rrkjus_psl.0.1.UPF
>> ATOMIC_POSITIONS {alat}
>> Mo 0.00 0.00 0.00
>> S 0.00 0.577350269  0.5019
>> S 0.00 0.577350269 -0.5019
>> K_POINTS {tpiba_b}
>> 4
>> 0.  0.  -0.5019   50
>> 0.6667  0.  -0.5019   50
>> 0.5000  0.28867500  -0.5019   50
>> 0.  0.  -0.5019   50
>>
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[Pw_forum] Mos2 spin orbital coupling

[ashkan shekaari]

salam

baba shebhe potansieleto nesbiati begir unaii ke .rel daran vase Mo
aghaye doctor .

yadi az ma nemikoni .

az mos2 bekesh birun ma darim rush kaar mikonim :-)

-- 
Best wishes
Ashkan Shekaari

[Pw_forum] Mos2 spin orbital coupling

[Pang Rui]

Dear Pourya
You should use full relativistic pesudopotential(files with .rel) for Mo.
And I suggest you set a starting magnetization. In my experience the band
gap usually gets reduced when SOI added.
Best Wishes
Pang Rui
On Fri, 06 Jun 2014 20:17:55 +0900, pourya 
wrote:
> Dear all
> Hi,
> I calculate spin orbital coupling for Mos2 but I do not know why the 
> band dispersion is completely similar to non spin orbital coupling bands

> structure.
> I will deeply appreciate you to give me some points to understand where 
> my misunderstanding is.
> 
> Thanks in advance,
> 
> Pourya
> PhD student of Tohoku University
> 
> &control
>   calculation = 'bands'
>   prefix='mos2',
>   tstress = .true.
>   tprnfor = .true.
>   pseudo_dir = './pseudo',
>   outdir='./'
>  wf_collect = .true.
> /
> &system
>   ibrav = 4,
>   celldm(1) = 5.9735,
>   celldm(3) = 5,
>   nat = 3,
>   ntyp = 2,
>   nbnd =50,
>   ecutwfc = 50.0,
>   ecutrho = 250.0,
>   occupations = 'smearing'
>   smearing = 'm-v'
>   degauss = 0.02
>  lspinorb = .true.
>  noncolin = .true.
> /
> &electrons
>   mixing_beta = 0.7
>   conv_thr = 1.0d-8
> /
> &ions
> /
> ATOMIC_SPECIES
> Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF
> S  16.0 S.pbe-n-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS {alat}
> Mo 0.00 0.00 0.00
> S 0.00 0.577350269  0.5019
> S 0.00 0.577350269 -0.5019
> K_POINTS {tpiba_b}
> 4
> 0.  0.  -0.5019   50
> 0.6667  0.  -0.5019   50
> 0.5000  0.28867500  -0.5019   50
> 0.  0.  -0.5019   50
> 
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[Pw_forum] Mos2 spin orbital coupling

[pourya]

Dear all
Hi,
I calculate spin orbital coupling for Mos2 but I do not know why the 
band dispersion is completely similar to non spin orbital coupling bands 
structure.
I will deeply appreciate you to give me some points to understand where 
my misunderstanding is.

Thanks in advance,

Pourya
PhD student of Tohoku University

&control
  calculation = 'bands'
  prefix='mos2',
  tstress = .true.
  tprnfor = .true.
  pseudo_dir = './pseudo',
  outdir='./'
 wf_collect = .true.
/
&system
  ibrav = 4,
  celldm(1) = 5.9735,
  celldm(3) = 5,
  nat = 3,
  ntyp = 2,
  nbnd =50,
  ecutwfc = 50.0,
  ecutrho = 250.0,
  occupations = 'smearing'
  smearing = 'm-v'
  degauss = 0.02
 lspinorb = .true.
 noncolin = .true.
/
&electrons
  mixing_beta = 0.7
  conv_thr = 1.0d-8
/
&ions
/
ATOMIC_SPECIES
Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF
S  16.0 S.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {alat}
Mo 0.00 0.00 0.00
S 0.00 0.577350269  0.5019
S 0.00 0.577350269 -0.5019
K_POINTS {tpiba_b}
4
0.  0.  -0.5019   50
0.6667  0.  -0.5019   50
0.5000  0.28867500  -0.5019   50
0.  0.  -0.5019   50

[Pw_forum] MoS2 -monolayer input -

[Sohail Ahmad]

Dear QE users

I am working on MoS2 which is hexagonal layered structure having 2 Mo and 4 S 
atoms
i wish to study now only a single layer (one Mo and two S). 
The only thing i understand that i 
will have to increase c axis to prevent interaction 
between the layers.
But when i do so i
 realise that all bond length got stretched.

both
 the two input file (bulk and monolayers are attached) 
pls compare the two inputs,
?i got the results for bulk perfectly comparable to the experiment when i run 
for mono sometimes it doesnot and sometimes it gives unwanted 20-30 GB files

I dont know where is the mistake

Thanks in Advance for any help

Sohail
 Ahmad
King Khalid University
Saudi Arabia

-
Monolayer input

&control
? calculation = 'scf',
? restart_mode = 'from_scratch',
? prefix = 'MoS1l',
? pseudo_dir = '/home/sandeep/espresso-4.2.1/pseudo',
? outdir = './OUT',
?/
?&system
??? ibrav = 0, a= 3.16,c= 6.15,
??? cosac= 0.0, cosbc= 0.0, cosab= -0.5,
? nat = 3,
? ntyp = 2,
? ecutwfc = 70,
? ecutrho = 300,
? nbnd = 20,
? occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
? nspin = 2,
? starting_magnetization(1) = 0.5d0,
?/
? &electrons
? mixing_beta = 0.3,
? conv_thr = 1.0d-9,
?/
ATOMIC_SPECIES
Mo? 95.96? Mo.pw91-n-van.UPF
S?? 32.06? S.pw91-van_ak.UPF
CELL_PARAMETERS
 {hexagonal}
?1.?? 0.? 0.
-0.5000?? 0.86602540? 0.
?0.?? 0.? 7.7800 
ATOMIC_POSITIONS {Angstrom}
Mo? 1.5800? 0.91221343? 3.0725
S?? 1.5800 -0.91221343? 1.4748
S?? 1.5800 -0.91221343? 4.6726
K_POINTS AUTOMATIC
4 4 4 1 1 1 

bulk input
&control
? calculation = 'scf',
? restart_mode = 'from_scratch',
? prefix = 'MoSb8',
? pseudo_dir = '/home/sandeep/espresso-4.2.1/pseudo',
? outdir =
 './OUT',
?/
?&system
? ibrav = 4, celldm(1) = 6.0281946, celldm(3) = 3.89, nat = 6, ntyp = 2,
? ecutwfc = 70,
? ecutrho = 300,
? nbnd = 30,
? occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
? nspin = 2,
? starting_magnetization(1) = 0.1d0,
?/
?&electrons
? mixing_beta = 0.3,
? conv_thr = 1.0d-9,
?/
ATOMIC_SPECIES
Mo? 95.96? Mo.pw91-n-van.UPF
S?? 32.06? S.pw91-van_ak.UPF
ATOMIC_POSITIONS {crystal}
Mo? 0.? 0.6667? 0.2500
Mo? 0.6667? 0.? 0.7500
S?? 0.? 0.6667? 0.6200
S?? 0.6667? 0.? 0.1200
S?? 0.6667? 0. -0.6200
S?? 0.? 0.6667 -0.1200
K_POINTS AUTOMATIC
8 8 8 1 1
 1
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[Pw_forum] MoS2 - reproducing papers

[Vit]

Thank you very much for your efforts. It really was structure problem, but it 
was in one sign of cell axis. It should be -1.5750.
I've spent full day thinking what it could be!
With best regards,
Koroteev Victor

> Vit wrote:
>> Dear Ngoc!
>> The structure you are giving is not the same. But it's not 2H-MoS2,
>> which is in paper. 2H-MoS2 looks like here
>> http://www.ems.psu.edu/~ryba/coursework/492W/MoS2.jpg  you can compare
>> it to mine. It's the same. I can send you cif file in case.
>>
> Using Xcryden and visualizing your input file, I see that they are
> different in periodic structure.
> Here, I send to you an example change, in which I reduced the cell's
> values a bit, and you can see the structure is closer to reference one
> in periodic structure.
> Of course, you should recalculate the cell's parameters to get better
> configurations. Anyway, I suggest to use supercell for this kind of
> structure.
>
> Good luck,
>
> Linh
>
>
>
>> Best regards,
>> Victor Koroteev
>>
>> On Fri, Apr 23, 2010 at 7:23 PM, Ngoc Linh Nguyen  wrote:
>>
>>> Vit wrote:
>>>
 Dear, all!
 I'm trying to reproduce MoS2 band structure from [1], but it seems to
 be really different!
 I've double checked all the input, but nothing helps. Could you please
 point me where am I wrong?
 Band file, reference band structure and my computations are attached.

>>> By visualizing configuration, I find that your input file has a
>>> "strange" structure of MoS2.
>>> I search on google and find that the MoS2 structure is analogous
>>> graphene structure,
>>> see in http://www.tribology-abc.com/abc/solidlub.htm , but your model is
>>> not the same at al. It for sure induces a different band structure.
>>>
>>> Try checking it again .
>>>
>>> Good luck,
>>>
>>> Linh
>>>
 With best regards,
 Koroteev Victor
 PhD student,
 NIIC SB RAS


 --


 


 

 

 ___
 Pw_forum mailing list
 Pw_forum at pwscf.org
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>>> --
>>> -
>>>  Nguyen Ngoc Linh, PhD Student
>>>  c/o:   SISSA & CNR-INFM Democritos,
>>>via Beirut 2-4, 34014 Trieste (Italy)
>>>  email: nnlinh at sissa.it
>>>  phone: +39 04 03787 319
>>>  skype: ngoclinh84phys
>>> -
>>> "The physics is theoretical but the fun is real"
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>> ___
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>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>


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[Pw_forum] MoS2 - reproducing papers

[Vit]

Dear Ngoc!
The structure you are giving is not the same. But it's not 2H-MoS2,
which is in paper. 2H-MoS2 looks like here
http://www.ems.psu.edu/~ryba/coursework/492W/MoS2.jpg  you can compare
it to mine. It's the same. I can send you cif file in case.
Best regards,
Victor Koroteev

On Fri, Apr 23, 2010 at 7:23 PM, Ngoc Linh Nguyen  wrote:
> Vit wrote:
>> Dear, all!
>> I'm trying to reproduce MoS2 band structure from [1], but it seems to
>> be really different!
>> I've double checked all the input, but nothing helps. Could you please
>> point me where am I wrong?
>> Band file, reference band structure and my computations are attached.
> By visualizing configuration, I find that your input file has a
> "strange" structure of MoS2.
> I search on google and find that the MoS2 structure is analogous
> graphene structure,
> see in http://www.tribology-abc.com/abc/solidlub.htm , but your model is
> not the same at al. It for sure induces a different band structure.
>
> Try checking it again .
>
> Good luck,
>
> Linh
>> With best regards,
>> Koroteev Victor
>> PhD student,
>> NIIC SB RAS
>>
>>
>> --
>>
>>
>> 
>>
>>
>> 
>>
>> 
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
> --
> -
> ?Nguyen Ngoc Linh, PhD Student
> ?c/o: ? SISSA & CNR-INFM Democritos,
> ? ? ? ?via Beirut 2-4, 34014 Trieste (Italy)
> ?email: nnlinh at sissa.it
> ?phone: +39 04 03787 319
> ?skype: ngoclinh84phys
> -
> "The physics is theoretical but the fun is real"
>
>
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

[Pw_forum] MoS2 - reproducing papers

[Vit]

Dear Paolo,
Yes. I've done it. It looks good.
Regards,
Koroteev Victor

On Fri, 23 Apr 2010 18:14:35 +0800, Paolo Giannozzi  
wrote:

> Vit wrote:
>
>> I've double checked all the input, but nothing helps.
>
> did you visualized your structure with xcrysden? are you
> sure it is the correct one?
>
> P.


--

[Pw_forum] MoS2 - reproducing papers

[mohsen modaresi]

Dear Via
I am not sure, But i think you have not done "nscf" calculation before your
bond structure calculation.
My suggestion:
1) Do scf calculation with automatic option for K-points.
2) Do nscf calculation in given direction
3) Plot bond structure.
Mohsen Modaresi

On Fri, Apr 23, 2010 at 2:26 PM, Vit  wrote:

> Dear Paolo,
> Yes. I've done it. It looks good.
> Regards,
> Koroteev Victor
>
> On Fri, 23 Apr 2010 18:14:35 +0800, Paolo Giannozzi <
> giannozz at democritos.it> wrote:
>
> > Vit wrote:
> >
> >> I've double checked all the input, but nothing helps.
> >
> > did you visualized your structure with xcrysden? are you
> > sure it is the correct one?
> >
> > P.
>
>
> --
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[Pw_forum] MoS2 - reproducing papers

[Vit]

Dear Mohsen,
Actually, I'm doing NSCF calculation (I'm running  pw.x MoS2.bands.in). I've 
tried to change "calculation='bands'" to "calculation='nscf'" and it doesn't 
affect band structure.
Regards,
Koroteev Victor

> Hi Vit
> Have you done NSCF calculation in given direction?
> Mohsen Modaresi




> On Fri, Apr 23, 2010 at 11:16 AM, Vit  wrote:
>> Dear, all!
>> I'm trying to reproduce MoS2 band structure from [1], but it seems to be 
>> really different!
>> I've double checked all the input, but nothing helps. Could you please point 
>> me where am I wrong?
>> Band file, reference band structure and my computations are attached.
>> With best regards,Koroteev Victor
>> PhD student,
>> NIIC SB RAS


>> --


>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum





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[Pw_forum] MoS2 - reproducing papers

[Ngoc Linh Nguyen]

Vit wrote:
> Dear Ngoc!
> The structure you are giving is not the same. But it's not 2H-MoS2,
> which is in paper. 2H-MoS2 looks like here
> http://www.ems.psu.edu/~ryba/coursework/492W/MoS2.jpg  you can compare
> it to mine. It's the same. I can send you cif file in case.
>   
Using Xcryden and visualizing your input file, I see that they are 
different in periodic structure.
Here, I send to you an example change, in which I reduced the cell's 
values a bit, and you can see the structure is closer to reference one 
in periodic structure.
Of course, you should recalculate the cell's parameters to get better 
configurations. Anyway, I suggest to use supercell for this kind of 
structure.

Good luck,

Linh

 


> Best regards,
> Victor Koroteev
>
> On Fri, Apr 23, 2010 at 7:23 PM, Ngoc Linh Nguyen  wrote:
>   
>> Vit wrote:
>> 
>>> Dear, all!
>>> I'm trying to reproduce MoS2 band structure from [1], but it seems to
>>> be really different!
>>> I've double checked all the input, but nothing helps. Could you please
>>> point me where am I wrong?
>>> Band file, reference band structure and my computations are attached.
>>>   
>> By visualizing configuration, I find that your input file has a
>> "strange" structure of MoS2.
>> I search on google and find that the MoS2 structure is analogous
>> graphene structure,
>> see in http://www.tribology-abc.com/abc/solidlub.htm , but your model is
>> not the same at al. It for sure induces a different band structure.
>>
>> Try checking it again .
>>
>> Good luck,
>>
>> Linh
>> 
>>> With best regards,
>>> Koroteev Victor
>>> PhD student,
>>> NIIC SB RAS
>>>
>>>
>>> --
>>>
>>>
>>> 
>>>
>>>
>>> 
>>>
>>> 
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>   
>> --
>> -
>>  Nguyen Ngoc Linh, PhD Student
>>  c/o:   SISSA & CNR-INFM Democritos,
>>via Beirut 2-4, 34014 Trieste (Italy)
>>  email: nnlinh at sissa.it
>>  phone: +39 04 03787 319
>>  skype: ngoclinh84phys
>> -
>> "The physics is theoretical but the fun is real"
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
-
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-
"The physics is theoretical but the fun is real"


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[Pw_forum] MoS2 - reproducing papers

[Vit]

Dear, all!
I'm trying to reproduce MoS2 band structure from [1], but it seems to be really 
different!
I've double checked all the input, but nothing helps. Could you please point me 
where am I wrong?
Band file, reference band structure and my computations are attached.
With best regards,
Koroteev Victor
PhD student,
NIIC SB RAS


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[Pw_forum] MoS2 - reproducing papers

[Lorenzo Paulatto]

On Fri, 23 Apr 2010 14:10:03 +0200, mohsen modaresi  
 wrote:
> I am not sure, But i think you have not done "nscf" calculation before  
> your bond structure calculation.

A band (not bond) calculation and a ncsf calculation are almost exactly  
the same thing. In particular, they produce the same band structure.

regards

-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to:  ***

post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

[Pw_forum] MoS2 - reproducing papers

[Ngoc Linh Nguyen]

Vit wrote:
> Dear, all!
> I'm trying to reproduce MoS2 band structure from [1], but it seems to 
> be really different!
> I've double checked all the input, but nothing helps. Could you please 
> point me where am I wrong?
> Band file, reference band structure and my computations are attached.
By visualizing configuration, I find that your input file has a 
"strange" structure of MoS2.
I search on google and find that the MoS2 structure is analogous 
graphene structure,
see in http://www.tribology-abc.com/abc/solidlub.htm , but your model is 
not the same at al. It for sure induces a different band structure.

Try checking it again .

Good luck,

Linh
> With best regards, 
> Koroteev Victor
> PhD student,
> NIIC SB RAS
>
>
> -- 
>
>
> 
>
>
> 
>
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
-
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-
"The physics is theoretical but the fun is real"

[Pw_forum] MoS2 - reproducing papers

[mohsen modaresi]

Hi Vit
Have you done NSCF calculation in given direction?
Mohsen Modaresi




On Fri, Apr 23, 2010 at 11:16 AM, Vit  wrote:

> Dear, all!
> I'm trying to reproduce MoS2 band structure from [1], but it seems to be
> really different!
> I've double checked all the input, but nothing helps. Could you please
> point me where am I wrong?
> Band file, reference band structure and my computations are attached.
> With best regards,
> Koroteev Victor
> PhD student,
> NIIC SB RAS
>
>
> --
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] MoS2 - reproducing papers

[Paolo Giannozzi]

Vit wrote:

> I've double checked all the input, but nothing helps.  

did you visualized your structure with xcrysden? are you
sure it is the correct one?

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy