[Pw_forum] Pw_forum Digest, Vol 62, Issue 50

Wed Aug 29 15:20:32 CEST 2012

Hi Masoud , 

Yes , I have already checked the band gap for InAs in other articles , what they have for LDA (not even PBE) Celldem=6.06 BHR is 0.259 ev band gap. what I have is 0.014 ev !!  theses are my input file ,probably , I do mistake somewhere .  
I have used same pseudo for In and As In.pz-bhs.UPF .  My goal is not just having band gap with LDA , is also calculate it for Hybrid Functional. please , help me , 

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Sent: Wed, 29 Aug 2012 02:41:36 -0500 (CDT)
Subject: Pw_forum Digest, Vol 62, Issue 50

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Today's Topics:

   1. Re: kohen -sham orbitals ortogonality and ortonormality
      (Alexey Akimov)
   2. Re: Question about InAs (Masoud)
   3. Re: kohn -sham orbitals ortogonality and ortonormality
      (nazari at iasbs.ac.ir)
   4. Re: kohn -sham orbitals ortogonality and ortonormality
      (Paolo Giannozzi)
   5. Re: kohn -sham orbitals ortogonality and ortonormality
      (nazari at iasbs.ac.ir)

----------------------------------------------------------------------

Message: 1
Date: Tue, 28 Aug 2012 16:36:15 -0400 (EDT)
From: Alexey Akimov <aakimov at z.rochester.edu>
Subject: Re: [Pw_forum] kohen -sham orbitals ortogonality and
	ortonormality
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
	<753983661.102089.1346186175848.JavaMail.root at z.rochester.edu>
Content-Type: text/plain; charset=utf-8

Dear Fariba,

The Kohn-Sham (please, not kohen) orbitals produced by pp.x are not orthonormalized in general, because of the pseudo-potentials and projection techniques (PAW). However, practically,  you may safely assume they are orthogonal and almost normalized (self-overlaps are not far from 1.0). This is especially true for norm-conserving PP (by construction, the wavefunctions supposed to preserve norm), and, in slightly smaller extent, for ultra-soft pseudopotentials. For PAW wavefunctions the trick is to reconstruct full wavefunction from the projection, so it is S|psi>. If i remember it correctly, the ortogonality will then be for <psi_i|S|psi_j> = delta_ij. However you can obtain S|psi> with pp.x as well as |psi>. 
Please anyone correct me if i'm wrong at some point.

Thank you,
Alexey

----- Original Message -----
From: nazari at iasbs.ac.ir
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Tuesday, August 28, 2012 6:23:31 AM
Subject: [Pw_forum] kohen -sham orbitals ortogonality and ortonormality

Dear All, 

Would you please let me know if the kohen -sham orbitals ,which are obtained by pp.x, are normalized, orthogonalized or orthonormalized? 

Regards 
Fariba Nazari 
IASBS 
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------------------------------

Message: 2
Date: Wed, 29 Aug 2012 01:42:58 +0200
From: Masoud <masoudnahali at gmail.com>
Subject: Re: [Pw_forum] Question about InAs
To: pw_forum at pwscf.org
Message-ID:
	<CAM-1hSv2dqKDKn48r2-sVMp0odMsD_s1XnpnSJb5k3aLhT4iuw at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

Dear Saeede

What is the unreasonable point ? If you meant the band gap energy you
should have compared the band gap energy of your system with some other
systems then see the trends ! have you checked it out ?
Also, Indium arsenide's band gap is too small and DFT may not predict it as
accurate as you desire.

Best Wishes, m

----------------------------------------
Masoud Nahali
SUT
masoud.nahali at gmail.com
alum.sharif.edu/~m_nahali

On Tue, Aug 28, 2012 at 10:14 PM, Saeedeh S Ravandi wrote:

>
>
>  Hi ,
>
> I am trying to see InAs band structure Hybride fucntions:
> What I have done is using these pseudos; In.pbe-d-rrkjus.UPF and
> As.pbe-n-van.UPF and have automatic 24x24x24 k-points in my scf calculation
> and try to see band structure , what I found is not resealable. Do you have
> any idea , how I can PEB0 oe B3LYP in my calculations ??
>
>
>
>
> --
> Best Regards,
> Saeedeh Ravandi
>
>
>
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Message: 3
Date: Wed, 29 Aug 2012 10:13:52 +0430
From: nazari at iasbs.ac.ir
Subject: Re: [Pw_forum] kohn -sham orbitals ortogonality and
	ortonormality
To: "PWSCF Forum" <pw_forum at pwscf.org>
Message-ID:
	<80737a36883c74092aed47a93dd019fe.squirrel at mail.iasbs.ac.ir>
Content-Type: text/plain; charset="utf-8"

?Dear Alexey 

?Would you please let me know how
the S|psi>? is obtained? ?with pp.x . I need orthonormal
kohn-sham orbitals.
?Regards
?Fariba Nazari
IASBS
?

> Dear Fariba, 
>

> The Kohn-Sham (please, not kohen) orbitals produced by pp.x are
not 
> orthonormalized in general, because of the
pseudo-potentials and 
> projection techniques (PAW). However,
practically, you may safely assume 
> they are orthogonal and
almost normalized (self-overlaps are not far from 
> 1.0). This is
especially true for norm-conserving PP (by construction, the 
>
wavefunctions supposed to preserve norm), and, in slightly smaller extent,

> for ultra-soft pseudopotentials. For PAW wavefunctions the
trick is to 
> reconstruct full wavefunction from the projection,
so it is S|psi>. If i 
> remember it correctly, the
ortogonality will then be for <psi_i|S|psi_j> = 
> delta_ij.
However you can obtain S|psi> with pp.x as well as |psi>. 
>
Please anyone correct me if i'm wrong at some point. 
> 
>
Thank you, 
> Alexey 
> 
> ----- Original Message
----- 
> 
From: nazari at iasbs.ac.ir 
> To: "PWSCF
Forum" <pw_forum at pwscf.org> 
> Sent: Tuesday, August
28, 2012 6:23:31 AM 
> Subject: [Pw_forum] kohen -sham orbitals
ortogonality and ortonormality 
> 
> 
> 
>

> Dear All, 
> 
> Would you please let me know if
the kohen -sham orbitals ,which are 
> obtained by pp.x, are
normalized, orthogonalized or orthonormalized? 
> 
>
Regards 
> Fariba Nazari 
> IASBS 
> -- 
>
This message has been scanned for viruses and 
> dangerous content
by MailScanner , and is 
> believed to be clean. 
>
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> Pw_forum
mailing list 
> Pw_forum at pwscf.org 
>
http://www.democritos.it/mailman/listinfo/pw_forum 
> 
>
-- 
> Dr. Alexey V. Akimov 
> 
> Postdoctoral
Research Associate 
> Department of Chemistry 
>
University of Rochester 
> 
> aakimov at z.rochester.edu 
> _______________________________________________ 
> Pw_forum
mailing list 
> Pw_forum at pwscf.org 
>
http://www.democritos.it/mailman/listinfo/pw_forum 
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> 
> 

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Message: 4
Date: Wed, 29 Aug 2012 08:16:07 +0200
From: Paolo Giannozzi <giannozz at democritos.it>
Subject: Re: [Pw_forum] kohn -sham orbitals ortogonality and
	ortonormality
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <B8172C05-BD0A-4209-B29F-296123DE1001 at democritos.it>
Content-Type: text/plain; charset=US-ASCII; format=flowed

On Aug 29, 2012, at 7:43 , nazari at iasbs.ac.ir wrote:

> Would you please let me know how the S|psi>  is obtained with pp.x

you need to modify the code

> I need orthonormal kohn-sham orbitals.

in order to do what? KS orbitals obey a generalized orthonormality
relation <\psi_i|S|\psi_j> = \delta_{ij} with ultrasoft pseudopotentials
or PAW.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

------------------------------

Message: 5
Date: Wed, 29 Aug 2012 10:55:09 +0430
From: nazari at iasbs.ac.ir
Subject: Re: [Pw_forum] kohn -sham orbitals ortogonality and
	ortonormality
To: "PWSCF Forum" <pw_forum at pwscf.org>
Message-ID:
	<46c5c92a893f91dd763d81d5125dd1c0.squirrel at mail.iasbs.ac.ir>
Content-Type: text/plain; charset="utf-8"

>> Would you please let me know how the
S|psi> is obtained with pp.x 
> 
> you need to modify
the code?
???
??? Which part
of the code. Would you please let me know the? name of files
that? should be? changed?

>> I need
orthonormal kohn-sham orbitals. 
> 
> in order to do
what??
??? I wish to??find the
localized orbitals.

Regards
Fariba Nazari
IASBS

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-- 
Best Regards,
Saeedeh Ravandi