Dear Developers , Thanks for your previous help , I could get my band gap in LDA and PBE, As I have checked , should I use PBE pseudo for HSE as well ? and do I need to use this part ? cos It starts giving me error in out put file
input_dft='hse', nqx1= 2, nqx2= 2, nqx3= 2 , I am not sure how I have to choose Pseudo ? Thanks ----- Original Message ----- From: pw forum-request <pw_forum-requ...@pwscf.org> To: pw forum <pw_forum at pwscf.org> Sent: Wed, 29 Aug 2012 02:41:36 -0500 (CDT) Subject: Pw_forum Digest, Vol 62, Issue 50 Send Pw_forum mailing list submissions to pw_forum at pwscf.org To subscribe or unsubscribe via the World Wide Web, visit http://www.democritos.it/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to pw_forum-request at pwscf.org You can reach the person managing the list at pw_forum-owner at pwscf.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." 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 <aaki...@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: naz...@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. _______________________________________________ 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 ------------------------------ Message: 2 Date: Wed, 29 Aug 2012 01:42:58 +0200 From: Masoud <masoudnah...@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 > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120829/e47a9364/attachment.html ------------------------------ Message: 3 Date: Wed, 29 Aug 2012 10:13:52 +0430 From: naz...@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: naz...@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. > _______________________________________________ > 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 > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120829/4c5c4a0f/attachment-0001.htm ------------------------------ Message: 4 Date: Wed, 29 Aug 2012 08:16:07 +0200 From: Paolo Giannozzi <giann...@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: naz...@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 -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120829/bfb2b2de/attachment-0001.htm ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 62, Issue 50 **************************************** -- Best Regards, Saeedeh Ravandi