[Pw_forum] PAW Pseudo for Mn
mohammadreza hosseini
mhr.hosseini at Modares.ac.ir
Wed Dec 28 23:49:30 CET 2016
Dear all I need PAW pseudo for Mn . I could not find in pseudo web page this type. How can I obtain it?
-----Original Message-----
From: pw_forum-request at pwscf.org
To: pw_forum at pwscf.org
Date: Tue, 27 Dec 2016 12:00:03 +0100
Subject: Pw_forum Digest, Vol 113, Issue 26
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> Today's Topics:
>
> 1. helloI wish I calculate a quantum dot whith size 20*20*20
> nano meter .I'm going to change to not bulk calculation .But only
> the quantum dot calculation (ali mehdizadeh)
> 2. Another problem with bands.x "reading band namelist"
> (Imam Setiawan)
> 3. vdW + spin-orbit (?zahra ghasemi majd? ?)
> 4. Re: Pw_forum Digest, Vol 113, Issue 23 (mohammadreza hosseini)
> 5. Fwd: PAW pseudo for Mn (mohammadreza hosseini)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 26 Dec 2016 16:00:21 +0330
> From: ali mehdizadeh <ali.mehdizadeh.physics1992 at gmail.com>
> Subject: [Pw_forum] helloI wish I calculate a quantum dot whith size
> 20*20*20 nano meter .I'm going to change to not bulk calculation .But
> only the quantum dot calculation
> To: pw_forum at pwscf.org
> Message-ID:
> <CAH7vTHyY4fM2Ov4Q4fwwEoqMkRQ7RTWYsqkGMP4X9qs2WUAw+Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
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> ------------------------------
>
> Message: 2
> Date: Mon, 26 Dec 2016 12:47:12 +0000 (UTC)
> From: Imam Setiawan <tomieyes6 at yahoo.com>
> Subject: [Pw_forum] Another problem with bands.x "reading band
> namelist"
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1691071742.2462441.1482756432937 at mail.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear PW_forum members,
> I run into an error that seems to be already discussed in this forum.
> This is about "reading band namelist" error when trying to run bands.x.
> I have already tried solutions suggested in the other posts such as
> making the prefix and outdir the same as the pw.x's input files but it
> is not solved. Since all questions related to this problem that i have
> found pertain earlier version of QE (I used QE 6.0), could it be
> version-related problem?My input for bands.x is the following
> &bands
> ?? outdir = './work/',
> ?? prefix='C_hexa_scf',
> ?? filband='C_hexa_band.out',
> ?? lsym=.true.
> /
> and the error I got is
> Program BANDS v.6.0 (svn rev. 13079) starts on 25Dec2016 at 22:44:23
> ???? This program is part of the open-source Quantum ESPRESSO suite
> ???? for quantum simulation of materials; please cite
> ???????? "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
> (2009);
> ????????? URL http://www.quantum-espresso.org",
> ???? in publications or presentations arising from this work. More
> details at
> ???? http://www.quantum-espresso.org/quote
>
> ???? Serial multi-threaded version, running on??? 1 processor cores
>
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
> ???? Error in routine bands (1):
> ???? reading bands namelist
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
>
> ???? stopping ...
> I really appreciate anyone's help.
>
> Regards,
> WahyutamaPhD StudentRIKEN Saitama, Japan
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> ------------------------------
>
> Message: 3
> Date: Mon, 26 Dec 2016 19:13:06 +0000 (UTC)
> From: ?zahra ghasemi majd? ? <ghasemimajdzahra at yahoo.com>
> Subject: [Pw_forum] vdW + spin-orbit
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID: <743545979.3363806.1482779586588 at mail.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> ? hello? Have the vdW functionals been implemented for spin-orbit
> calculations in?pw.x ??best regards
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> ------------------------------
>
> Message: 4
> Date: Tue, 27 Dec 2016 12:50:22 +0330
> From: "mohammadreza hosseini" <mhr.hosseini at Modares.ac.ir>
> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 113, Issue 23
> To: pw_forum at pwscf.org
> Message-ID: <WC20161227092022.400D87 at Modares.ac.ir>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear all
>
> I need PAW pseudopotential for Mn . unfortunately, There is not this
> type
> for Mn in web site. how can I obtain this ?
>
> -----Original Message-----
> From: pw_forum-request at pwscf.org
> To: pw_forum at pwscf.org
> Date: Sat, 24 Dec 2016 12:00:02 +0100
> Subject: Pw_forum Digest, Vol 113, Issue 23
>
>
> Send Pw_forum mailing list submissions to
> pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://pwscf.org/mailman/listinfo/pw_forum
> [http://pwscf.org/mailman/listinfo/pw_forum]
> or, via email, send a message with subject or body 'help' to
> pw_forum-request at pwscf.org [mailto:pw_forum-request%40pwscf.org]
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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
> 1. Re: Crystal space group (GAO Zhe)
> 2. Re: Crystal space group (Paolo Giannozzi)
> 3. Re: Crystal space group (GAO Zhe)
> 4. time-in-CPMD (ashkan shekaari)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 23 Dec 2016 22:12:07 +0800 (CST)
> From: "GAO Zhe" <flux_ray12 at 163.com [mailto:flux_ray12%40163.com]>
> Subject: Re: [Pw_forum] Crystal space group
> To: "PWSCF Forum" <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
> Message-ID: <22e4bfaf.f4b6.1592c064c8c.Coremail.flux_ray12 at 163.com
> [mailto:22e4bfaf.f4b6.1592c064c8c.Coremail.flux_ray12%40163.com]>
> Content-Type: text/plain; charset="gbk"
>
> Hi, Paliwal,
>
> You may use the small tool - spacegroup - in ELK package to convert
> space
> group number to ibrav=0 + CELL_PARAMETERS set.
> Or, you could also choose the small code - cif2cell - to complete the
> space
> group number to the format PWscf uses.
> Kind Regards,
>
>
> --
> GAO Zhe, Dr.,
> Research Engineer,
> Gypsum Activity R&D - Asia,
> Saint-Gobain Research Shanghai Co., Ltd.,
>
> No. 55, Wenjing-road, Minhang-district, Shanghai, China,
> Tel: +86-21-5475-7251
>
>
> At 2016-12-23 16:10:48, "Uttam Paliwal" <uttamphy at gmail.com
> [mailto:uttamphy%40gmail.com]> wrote:
>
>
>
> Hi
>
> how to provide crustal space group number (eg 216 for zinc blende
> type)
> instead of ibrav lebel.
>
> --
>
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>
> ------------------------------
>
> Message: 2
> Date: Fri, 23 Dec 2016 15:42:49 +0100
> From: Paolo Giannozzi <p.giannozzi at gmail.com
> [mailto:p.giannozzi%40gmail.com]>
> Subject: Re: [Pw_forum] Crystal space group
> To: PWSCF Forum <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
> Message-ID:
> <CAPMgbCsCci3ST+evQcTcbhOjS-toSE17e3oy+7pw0phtT6k-Jg at mail.gmail.com
> [mailto:CAPMgbCsCci3ST%2BevQcTcbhOjS-toSE17e3oy%2B7pw0phtT6k-Jg%40mail.
> gmail.com]>
> Content-Type: text/plain; charset="utf-8"
>
> >From the Doc/release-notes file:
> ----
> New in 5.1.1 version:
> [..]
> * Added possibility to provide structure via space-group number and
> Wyckoff positions
> ---
> (5.1.1 was released 2 years ago). Related variables are "space_group"
> and
> the "crystal_sg" option for ATOMIC_POSITIONS. They are explained in the
> documentation
>
> On Fri, Dec 23, 2016 at 3:12 PM, GAO Zhe <flux_ray12 at 163.com
> [mailto:flux_ray12%40163.com]> wrote:
>
> > Hi, Paliwal,
> >
> > You may use the small tool - *spacegroup* - in ELK package to convert
> > space group number to ibrav=0 + CELL_PARAMETERS set.
> > Or, you could also choose the small code - *cif2cell* - to complete
> the
> > space group number to the format PWscf uses.
> > Kind Regards,
> >
> > --
> > GAO Zhe, Dr.,
> > Research Engineer,
> > Gypsum Activity R&D - Asia,
> > Saint-Gobain Research Shanghai Co., Ltd.,
> > No. 55, Wenjing-road, Minhang-district, Shanghai, China,
> > Tel: +86-21-5475-7251 <+86%2021%205475%207251>
> >
> > At 2016-12-23 16:10:48, "Uttam Paliwal" <uttamphy at gmail.com
> [mailto:uttamphy%40gmail.com]> wrote:
> >
> >
> > Hi
> > how to provide crustal space group number (eg 216 for zinc blende
> type)
> > instead of *ibrav* lebel.
> > --
> >
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org [mailto:Pw_forum%40pwscf.org]
> > http://pwscf.org/mailman/listinfo/pw_forum
> [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
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>
> ------------------------------
>
> Message: 3
> Date: Fri, 23 Dec 2016 23:33:45 +0800 (CST)
> From: "GAO Zhe" <flux_ray12 at 163.com [mailto:flux_ray12%40163.com]>
> Subject: Re: [Pw_forum] Crystal space group
> To: "PWSCF Forum" <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
> Message-ID: <5790f99e.fb20.1592c510805.Coremail.flux_ray12 at 163.com
> [mailto:5790f99e.fb20.1592c510805.Coremail.flux_ray12%40163.com]>
> Content-Type: text/plain; charset="gbk"
>
> Hi, Paolo,
>
> Thank you very much.
> I really did not notice this change in versions.
> Best Regards,
>
>
>
> --
> GAO Zhe, Dr.,
> Research Engineer,
> Gypsum Activity R&D - Asia,
> Saint-Gobain Research Shanghai Co., Ltd.,
>
> No. 55, Wenjing-road, Minhang-district, Shanghai, China,
> Tel: +86-21-5475-7251
>
>
> At 2016-12-23 22:42:49, "Paolo Giannozzi" <p.giannozzi at gmail.com
> [mailto:p.giannozzi%40gmail.com]> wrote:
>
> >From the Doc/release-notes file:
> ----
> New in 5.1.1 version:
> [..]
> * Added possibility to provide structure via space-group number and
> Wyckoff positions
> ---
>
> (5.1.1 was released 2 years ago). Related variables are "space_group"
> and
> the "crystal_sg" option for ATOMIC_POSITIONS. They are explained in the
> documentation
>
>
> On Fri, Dec 23, 2016 at 3:12 PM, GAO Zhe <flux_ray12 at 163.com
> [mailto:flux_ray12%40163.com]> wrote:
>
> Hi, Paliwal,
>
> You may use the small tool - spacegroup - in ELK package to convert
> space
> group number to ibrav=0 + CELL_PARAMETERS set.
> Or, you could also choose the small code - cif2cell - to complete the
> space
> group number to the format PWscf uses.
> Kind Regards,
>
>
> --
> GAO Zhe, Dr.,
> Research Engineer,
> Gypsum Activity R&D - Asia,
> Saint-Gobain Research Shanghai Co., Ltd.,
>
> No. 55, Wenjing-road, Minhang-district, Shanghai, China,
> Tel: +86-21-5475-7251
>
>
> At 2016-12-23 16:10:48, "Uttam Paliwal" <uttamphy at gmail.com
> [mailto:uttamphy%40gmail.com]> wrote:
>
>
>
> Hi
>
> how to provide crustal space group number (eg 216 for zinc blende
> type)
> instead of ibrav lebel.
>
> --
>
>
>
>
>
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org [mailto:Pw_forum%40pwscf.org]
> http://pwscf.org/mailman/listinfo/pw_forum
> [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
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 4
> Date: Sat, 24 Dec 2016 09:51:59 +0330
> From: ashkan shekaari <shekaari at gmail.com
> [mailto:shekaari%40gmail.com]>
> Subject: [Pw_forum] time-in-CPMD
> To: pw_forum <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
> Message-ID:
> <CAGchC0u8jeCD_fsCDx+T5KPWFRKgjQFfwikyOrSjiTn-A8f_4A at mail.gmail.com
> [mailto:CAGchC0u8jeCD_fsCDx%2BT5KPWFRKgjQFfwikyOrSjiTn-A8f_4A%40mail.gm
> ail.com]>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Nicola Marzari,
> Is it sensible to perform a CPMD simulation in a time duration of about
> 300
> fs?
> How such a parameter should be determined?
>
>
> Regards,
> Ashkan
>
> *Ashkan Shekaari*
> Plasma Physics Research Center
> Science and Research Branch
> I A U, 14778-93855 Tehran, Iran.
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> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
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> ------------------------------
>
> Message: 5
> Date: Tue, 27 Dec 2016 13:59:24 +0330
> From: "mohammadreza hosseini" <mhr.hosseini at Modares.ac.ir>
> Subject: [Pw_forum] Fwd: PAW pseudo for Mn
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID: <WC20161227102924.550E13 at Modares.ac.ir>
> Content-Type: text/plain; charset="us-ascii"
>
> -----Original Message-----
> From: "mohammadreza hosseini" <mhr.hosseini at Modares.ac.ir>
> To: "mohammadreza hosseini" <mhr.hosseini at Modares.ac.ir>
> Date: Tue, 27 Dec 2016 12:57:15 +0330
> Subject: PAW pseudo for Mn
>
>
> Dear All
> I need PAW pseudo for Mn. How can I obtain it ?
> -----Original Message-----
> From: "mohammadreza hosseini" <mhr.hosseini at Modares.ac.ir>
> To: pw_forum at pwscf.org
> Date: Tue, 27 Dec 2016 12:50:22 +0330
> Subject: Re: Pw_forum Digest, Vol 113, Issue 23
>
>
>
> Dear all
>
> I need PAW pseudopotential for Mn . unfortunately, There is not this
> type
> for Mn in web site. how can I obtain this ?
>
> -----Original Message-----
> From: pw_forum-request at pwscf.org
> To: pw_forum at pwscf.org
> Date: Sat, 24 Dec 2016 12:00:02 +0100
> Subject: Pw_forum Digest, Vol 113, Issue 23
>
>
> Send Pw_forum mailing list submissions to
> pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://pwscf.org/mailman/listinfo/pw_forum
> [http://pwscf.org/mailman/listinfo/pw_forum]
> or, via email, send a message with subject or body 'help' to
> pw_forum-request at pwscf.org [mailto:pw_forum-request%40pwscf.org]
>
> You can reach the person managing the list at
> pw_forum-owner at pwscf.org [mailto:pw_forum-owner%40pwscf.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: Crystal space group (GAO Zhe)
> 2. Re: Crystal space group (Paolo Giannozzi)
> 3. Re: Crystal space group (GAO Zhe)
> 4. time-in-CPMD (ashkan shekaari)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 23 Dec 2016 22:12:07 +0800 (CST)
> From: "GAO Zhe" <flux_ray12 at 163.com [mailto:flux_ray12%40163.com]>
> Subject: Re: [Pw_forum] Crystal space group
> To: "PWSCF Forum" <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
> Message-ID: <22e4bfaf.f4b6.1592c064c8c.Coremail.flux_ray12 at 163.com
> [mailto:22e4bfaf.f4b6.1592c064c8c.Coremail.flux_ray12%40163.com]>
> Content-Type: text/plain; charset="gbk"
>
> Hi, Paliwal,
>
> You may use the small tool - spacegroup - in ELK package to convert
> space
> group number to ibrav=0 + CELL_PARAMETERS set.
> Or, you could also choose the small code - cif2cell - to complete the
> space
> group number to the format PWscf uses.
> Kind Regards,
>
>
> --
> GAO Zhe, Dr.,
> Research Engineer,
> Gypsum Activity R&D - Asia,
> Saint-Gobain Research Shanghai Co., Ltd.,
>
> No. 55, Wenjing-road, Minhang-district, Shanghai, China,
> Tel: +86-21-5475-7251
>
>
> At 2016-12-23 16:10:48, "Uttam Paliwal" <uttamphy at gmail.com
> [mailto:uttamphy%40gmail.com]> wrote:
>
>
>
> Hi
>
> how to provide crustal space group number (eg 216 for zinc blende
> type)
> instead of ibrav lebel.
>
> --
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20161223/43756902/attac
> hment-0001.html
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> chment-0001.html]
>
> ------------------------------
>
> Message: 2
> Date: Fri, 23 Dec 2016 15:42:49 +0100
> From: Paolo Giannozzi <p.giannozzi at gmail.com
> [mailto:p.giannozzi%40gmail.com]>
> Subject: Re: [Pw_forum] Crystal space group
> To: PWSCF Forum <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
> Message-ID:
> <CAPMgbCsCci3ST+evQcTcbhOjS-toSE17e3oy+7pw0phtT6k-Jg at mail.gmail.com
> [mailto:CAPMgbCsCci3ST%2BevQcTcbhOjS-toSE17e3oy%2B7pw0phtT6k-Jg%40mail.
> gmail.com]
> >
> Content-Type: text/plain; charset="utf-8"
>
> >From the Doc/release-notes file:
> ----
> New in 5.1.1 version:
> [..]
> * Added possibility to provide structure via space-group number and
> Wyckoff positions
> ---
> (5.1.1 was released 2 years ago). Related variables are "space_group"
> and
> the "crystal_sg" option for ATOMIC_POSITIONS. They are explained in the
> documentation
>
> On Fri, Dec 23, 2016 at 3:12 PM, GAO Zhe <flux_ray12 at 163.com
> [mailto:flux_ray12%40163.com]> wrote:
>
> > Hi, Paliwal,
> >
> > You may use the small tool - *spacegroup* - in ELK package to convert
> > space group number to ibrav=0 + CELL_PARAMETERS set.
> > Or, you could also choose the small code - *cif2cell* - to complete
> the
> > space group number to the format PWscf uses.
> > Kind Regards,
> >
> > --
> > GAO Zhe, Dr.,
> > Research Engineer,
> > Gypsum Activity R&D - Asia,
> > Saint-Gobain Research Shanghai Co., Ltd.,
> > No. 55, Wenjing-road, Minhang-district, Shanghai, China,
> > Tel: +86-21-5475-7251 <+86%2021%205475%207251>
> >
> > At 2016-12-23 16:10:48, "Uttam Paliwal" <uttamphy at gmail.com
> [mailto:uttamphy%40gmail.com]> wrote:
> >
> >
> > Hi
> > how to provide crustal space group number (eg 216 for zinc blende
> type)
> > instead of *ibrav* lebel.
> > --
> >
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
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> > http://pwscf.org/mailman/listinfo/pw_forum
> [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
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>
> ------------------------------
>
> Message: 3
> Date: Fri, 23 Dec 2016 23:33:45 +0800 (CST)
> From: "GAO Zhe" <flux_ray12 at 163.com [mailto:flux_ray12%40163.com]>
> Subject: Re: [Pw_forum] Crystal space group
> To: "PWSCF Forum" <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
> Message-ID: <5790f99e.fb20.1592c510805.Coremail.flux_ray12 at 163.com
> [mailto:5790f99e.fb20.1592c510805.Coremail.flux_ray12%40163.com]>
> Content-Type: text/plain; charset="gbk"
>
> Hi, Paolo,
>
> Thank you very much.
> I really did not notice this change in versions.
> Best Regards,
>
>
>
> --
> GAO Zhe, Dr.,
> Research Engineer,
> Gypsum Activity R&D - Asia,
> Saint-Gobain Research Shanghai Co., Ltd.,
>
> No. 55, Wenjing-road, Minhang-district, Shanghai, China,
> Tel: +86-21-5475-7251
>
>
> At 2016-12-23 22:42:49, "Paolo Giannozzi" <p.giannozzi at gmail.com
> [mailto:p.giannozzi%40gmail.com]> wrote:
>
> >From the Doc/release-notes file:
> ----
> New in 5.1.1 version:
> [..]
> * Added possibility to provide structure via space-group number and
> Wyckoff positions
> ---
>
> (5.1.1 was released 2 years ago). Related variables are "space_group"
> and
> the "crystal_sg" option for ATOMIC_POSITIONS. They are explained in the
> documentation
>
>
> On Fri, Dec 23, 2016 at 3:12 PM, GAO Zhe <flux_ray12 at 163.com
> [mailto:flux_ray12%40163.com]> wrote:
>
> Hi, Paliwal,
>
> You may use the small tool - spacegroup - in ELK package to convert
> space
> group number to ibrav=0 + CELL_PARAMETERS set.
> Or, you could also choose the small code - cif2cell - to complete the
> space
> group number to the format PWscf uses.
> Kind Regards,
>
>
> --
> GAO Zhe, Dr.,
> Research Engineer,
> Gypsum Activity R&D - Asia,
> Saint-Gobain Research Shanghai Co., Ltd.,
>
> No. 55, Wenjing-road, Minhang-district, Shanghai, China,
> Tel: +86-21-5475-7251
>
>
> At 2016-12-23 16:10:48, "Uttam Paliwal" <uttamphy at gmail.com
> [mailto:uttamphy%40gmail.com]> wrote:
>
>
>
> Hi
>
> how to provide crustal space group number (eg 216 for zinc blende
> type)
> instead of ibrav lebel.
>
> --
>
>
>
>
>
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
> [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
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>
> ------------------------------
>
> Message: 4
> Date: Sat, 24 Dec 2016 09:51:59 +0330
> From: ashkan shekaari <shekaari at gmail.com
> [mailto:shekaari%40gmail.com]>
> Subject: [Pw_forum] time-in-CPMD
> To: pw_forum <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org] >
> Message-ID:
> <CAGchC0u8jeCD_fsCDx+T5KPWFRKgjQFfwikyOrSjiTn-A8f_4A at mail.gmail.com
> [mailto:CAGchC0u8jeCD_fsCDx%2BT5KPWFRKgjQFfwikyOrSjiTn-A8f_4A%40mail.gm
> ail.com]
> >
> Content-Type: text/plain; charset="utf-8"
>
> Dear Nicola Marzari,
> Is it sensible to perform a CPMD simulation in a time duration of about
> 300
> fs?
> How such a parameter should be determined?
>
>
> Regards,
> Ashkan
>
> *Ashkan Shekaari*
> Plasma Physics Research Center
> Science and Research Branch
> I A U, 14778-93855 Tehran, Iran.
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