Re: [Pw_forum] valence configuration of Co psp
Thank you for you instructions, Marton, I have got the corret Co psp for the valence configuration. Regards. Evan 在2017-08-02，Marton 写道: -原始邮件- 发件人: Marton 发送时间: 2017年8月2日 星期三 收件人: PWSCF Forum 主题: Re: [Pw_forum] valence configuration of Co psp Hi Evan, You can find FHI pseudos here: http://www.abinit.org/downloads/psp-links/psp-links/gga_fhi and although there is a warning that the ini files may not correspond to the ones that were used to generate the downloadable pseudos, I think it is safe to say that this was indeed 3d7 4s2: ftp://ftp.abinit.org/pub/abinitio/Psps/GGA_FHI/27-Co.GGA.ini HTH, Marton -- Materials Science Division Argonne National Laboratory On Sat, Jul 29, 2017 at 12:35 PM, Paolo Giannozzi wrote: The valence configuration was not specified in the original file, so it is absent (or just guessed) in the converted UPF file. You should look for the original generation files, or generation info, of FHI pseudopotentials, if available. Paolo On Sat, Jul 29, 2017 at 1:33 PM, 毛飞 <200921220...@mail.bnu.edu.cn> wrote: Dear Jia Chen, Thank you for your kind reply, but in my calculations, the valence configuration of Co psp is important. Best. Evan USC, China 在2017-07-29，Jia Chen 写道: -原始邮件- 发件人: Jia Chen 发送时间: 2017年7月29日 星期六 收件人: PWSCF Forum 主题: Re: [Pw_forum] valence configuration of Co psp Hi Evan, valence configuration doesn't really matter after the pseudo potential was generated. I think in this case. It simply means we don't know how this one was made. On Jul 27, 2017, at 9:01 PM, 毛飞 <200921220...@mail.bnu.edu.cn> wrote: Dear Users, What is the valence configuration for the Co.pbe-mt_fhi.UPF (downloaded from http://www.quantum-espresso.org/wp-content/uploads/upf_files/Co.pbe-mt_fhi.UPF). From the calculation, I know the total valence electrons is 9, but I am not sure whether the valence configure is 3d74s2 by convention. The valence configuration displayed in the upf file is obviously wrong. Is there any method to identify the valence configuration of the pseudopotential from the upf files. Best wishes. Evan USC, China ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] valence configuration of Co psp
Hi Evan, You can find FHI pseudos here: http://www.abinit.org/downloads/psp-links/psp-links/gga_fhi and although there is a warning that the ini files may not correspond to the ones that were used to generate the downloadable pseudos, I think it is safe to say that this was indeed 3d7 4s2: ftp://ftp.abinit.org/pub/abinitio/Psps/GGA_FHI/27-Co.GGA.ini HTH, Marton -- Materials Science Division Argonne National Laboratory On Sat, Jul 29, 2017 at 12:35 PM, Paolo Giannozzi wrote: > The valence configuration was not specified in the original file, so it is > absent (or just guessed) in the converted UPF file. You should look for the > original generation files, or generation info, of FHI pseudopotentials, if > available. > > Paolo > > On Sat, Jul 29, 2017 at 1:33 PM, 毛飞 <200921220...@mail.bnu.edu.cn> wrote: > >> Dear Jia Chen, >> >> Thank you for your kind reply, but in my calculations, the valence >> configuration of Co psp is important. >> >> Best. >> >> Evan >> >> USC, China >> >> >> >> >> 在2017-07-29，Jia Chen 写道: >> >> -原始邮件- >> *发件人:* Jia Chen >> *发送时间:* 2017年7月29日 星期六 >> *收件人:* PWSCF Forum >> *主题:* Re: [Pw_forum] valence configuration of Co psp >> >> Hi Evan, >> valence configuration doesn't really matter after the pseudo potential >> was generated. I think in this case. It simply means we don't know how this >> one was made. >> >> >> >> On Jul 27, 2017, at 9:01 PM, 毛飞 <200921220...@mail.bnu.edu.cn> wrote: >> >> Dear Users, >> >> >> >> What is the valence configuration for the Co.pbe-mt_fhi.UPF (downloaded >> from http://www.quantum-espresso.org/wp-content/uploads/upf_files >> /Co.pbe-mt_fhi.UPF). From the calculation, I know the total valence >> electrons is 9, but I am not sure whether the valence configure is 3d74s2 >> by convention. The valence configuration displayed in the upf file is >> obviously wrong. >> >> >> >> Is there any method to identify the valence configuration of the >> pseudopotential from the upf files. >> >> >> >> Best wishes. >> >> Evan >> >> USC, China >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] valence configuration of Co psp
The valence configuration was not specified in the original file, so it is absent (or just guessed) in the converted UPF file. You should look for the original generation files, or generation info, of FHI pseudopotentials, if available. Paolo On Sat, Jul 29, 2017 at 1:33 PM, 毛飞 <200921220...@mail.bnu.edu.cn> wrote: > Dear Jia Chen, > > Thank you for your kind reply, but in my calculations, the valence > configuration of Co psp is important. > > Best. > > Evan > > USC, China > > > > > 在2017-07-29，Jia Chen 写道: > > -原始邮件- > *发件人:* Jia Chen > *发送时间:* 2017年7月29日 星期六 > *收件人:* PWSCF Forum > *主题:* Re: [Pw_forum] valence configuration of Co psp > > Hi Evan, > valence configuration doesn't really matter after the pseudo potential was > generated. I think in this case. It simply means we don't know how this one > was made. > > > > On Jul 27, 2017, at 9:01 PM, 毛飞 <200921220...@mail.bnu.edu.cn> wrote: > > Dear Users, > > > > What is the valence configuration for the Co.pbe-mt_fhi.UPF (downloaded > from http://www.quantum-espresso.org/wp-content/uploads/upf_ > files/Co.pbe-mt_fhi.UPF). From the calculation, I know the total valence > electrons is 9, but I am not sure whether the valence configure is 3d74s2 > by convention. The valence configuration displayed in the upf file is > obviously wrong. > > > > Is there any method to identify the valence configuration of the > pseudopotential from the upf files. > > > > Best wishes. > > Evan > > USC, China > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] valence configuration of Co psp
Dear Jia Chen, Thank you for your kind reply, but in my calculations, the valence configuration of Co psp is important. Best. Evan USC, China 在2017-07-29，Jia Chen 写道: -原始邮件- 发件人: Jia Chen 发送时间: 2017年7月29日 星期六 收件人: PWSCF Forum 主题: Re: [Pw_forum] valence configuration of Co psp Hi Evan, valence configuration doesn't really matter after the pseudo potential was generated. I think in this case. It simply means we don't know how this one was made. On Jul 27, 2017, at 9:01 PM, 毛飞 <200921220...@mail.bnu.edu.cn> wrote: Dear Users, What is the valence configuration for the Co.pbe-mt_fhi.UPF (downloaded from http://www.quantum-espresso.org/wp-content/uploads/upf_files/Co.pbe-mt_fhi.UPF). From the calculation, I know the total valence electrons is 9, but I am not sure whether the valence configure is 3d74s2 by convention. The valence configuration displayed in the upf file is obviously wrong. Is there any method to identify the valence configuration of the pseudopotential from the upf files. Best wishes. Evan USC, China ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] valence configuration of Co psp
Hi Evan, valence configuration doesn't really matter after the pseudo potential was generated. I think in this case. It simply means we don't know how this one was made. > On Jul 27, 2017, at 9:01 PM, 毛飞 <200921220...@mail.bnu.edu.cn> wrote: > > Dear Users, > > What is the valence configuration for the Co.pbe-mt_fhi.UPF (downloaded from > http://www.quantum-espresso.org/wp-content/uploads/upf_files/Co.pbe-mt_fhi.UPF). > From the calculation, I know the total valence electrons is 9, but I am not > sure whether the valence configure is 3d74s2 by convention. The valence > configuration displayed in the upf file is obviously wrong. > > Is there any method to identify the valence configuration of the > pseudopotential from the upf files. > > Best wishes. > Evan > USC, China > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] valence configuration of Co psp
Dear Users, What is the valence configuration for the Co.pbe-mt_fhi.UPF (downloaded from http://www.quantum-espresso.org/wp-content/uploads/upf_files/Co.pbe-mt_fhi.UPF). From the calculation, I know the total valence electrons is 9, but I am not sure whether the valence configure is 3d74s2 by convention. The valence configuration displayed in the upf file is obviously wrong. Is there any method to identify the valence configuration of the pseudopotential from the upf files. Best wishes. Evan USC, China ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] valence
Those that have been treaded as valence in the pseudo potential you choose for that atom. If you open the pseudo potential file, you can find the information on how many and which electrons have been included in the valence. Giovanni > On 17 Nov 2016, at 14:33, ashkan shekaari wrote: > > DEAR EXPERTS, > > For a given atom such as Mo, which shells are considered by Q. E. as the > valence? > -- > Regards, > Ashkan Shekaari > Plasma Physics Research Center > Science and Research Branch > I A U, 14778-93855 Tehran, Iran. > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] valence
DEAR EXPERTS, For a given atom such as Mo, which shells are considered by Q. E. as the valence? *--* *Regards,* *Ashkan Shekaari* *Plasma Physics Research Center* *Science and Research Branch* *I A U, 14778-93855 Tehran, Iran.* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Valence state identification
Dear Geng: First of all, Professor Nicola Marzari answered your question the day before yesterday. >The oxidation state is a phenomenological concept, and not well defined. >The closest physical thing is the Born effective charge. >The number of valence electrons for any pseudopotential is given >by Z valence, in the header of that pseudopotential file. > nicola Do not continue to ask the same question. It is a wast of your time and others! Secondly,I do not think you can get Ba2+ or O O2-. The valence state your mentioned is static charge. However, static charge is not a well-defined quality, as all valence electrons belong to the crystal, not atoms. Maybe Mulliken charge is what you want, but I do not think QE can give it. But QE can give Bader and Lowdin analysis, referring to http://www.democritos.it/pipermail/pw_forum/2010-June/017204.html http://www.democritos.it/pipermail/pw_forum/2010-May/016847.html Alternatively, you can get dynamical charge with QE.For dynamical charge, Ba maybe is smaller than 2 and O bigger than 2. On Fri, Apr 1, 2011 at 11:32 AM, Liwei Geng wrote: > Dear all, > > > > I've done the scf calculation using atom pseudopotential files, but I can't > know their valence state. Could you tell me how to identify the valence > state of each ion in BaTiO3 using QE? Say, how can I know that the Ba is > Ba2+ or O is O2-? > > > > Thanks, > > Liwei > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hui Wang School of physics, Fudan University, Shanghai, China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110401/f6a980b9/attachment.htm
[Pw_forum] Valence state identification
Dear all, I've done the scf calculation using atom pseudopotential files, but I can't know their valence state. Could?you tell me how to identify the valence state of each ion in?BaTiO3 using QE? Say, how can I know that the Ba is Ba2+ or O is O2-? Thanks, Liwei -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110331/8e7fea7a/attachment.htm
[Pw_forum] Valence state identification for BaTiO3
On 3/29/11 10:39 PM, Liwei Geng wrote: > Dear all, > > I use atom pseudopotential files to do the scf calculation, but I can't > know their valence state. Could you tell me how to identify the valence > state of each ion in BaTiO3 using QE? Say, how can I know that the Ba is > Ba2+ or O is O2-? > > Thanks, > > Liwei > The oxidation state is a phenomenological concept, and not well defined. The closest physical thing is the Born effective charge. The number of valence electrons for any pseudopotential is given by Z valence, in the header of that pseudopotential file. nicola -- -- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM
[Pw_forum] Valence state identification for BaTiO3
Dear all, I use atom pseudopotential files to do the scf calculation, but I can't know their valence state. Could?you tell me how to identify the valence state of each ion in?BaTiO3 using QE? Say, how can I know that the Ba is Ba2+ or O is O2-? Thanks, Liwei -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110329/8d733b92/attachment.htm
[Pw_forum] valence electron charge density
In data 21 novembre 2010 alle ore 21:26:59, Shaptrishi Sharma ha scritto: > I would like to know does quantum espresso calculate only the valence > electron charge density or it calculate the charge density of all > electrons.As plane wave calculates only the valence electron charge > density. Dear Shaptrishi, because of the pseudopotential formalism, the code knows nothing of the all-electron charge: it is not possible to plot it. However, if you use *only* PAW datasets, you *can* plot the all electron charge using the pawplot.x utility. Keep in mind that the frozen-core approximation is still used, thus I'm not sure it is really useful. best regards -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
[Pw_forum] valence electron charge density
Hi, I would like to know does quantum espresso calculate only the valence electron charge density or it calculate the charge density of all electrons.As plane wave calculates only the valence electron charge density . Regards Shapt. DU, Delhi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101121/4eb9c1a6/attachment.htm
[Pw_forum] valence electron charge density
Dear Sharma, Congratulations! You have answered your own question. Now just think about, why? Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com From: Shaptrishi Sharma To: pw_forum at pwscf.org Sent: Sun, November 21, 2010 9:26:59 PM Subject: [Pw_forum] valence electron charge density Hi, I would like to know does quantum espresso calculate only the valence electron charge density or it calculate the charge density of all electrons.As plane wave calculates only the valence electron charge density . Regards Shapt. DU, Delhi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101121/3af64b5e/attachment.htm
