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: [email protected] To: [email protected] Date: Tue, 27 Dec 2016 12:00:03 +0100 Subject: Pw_forum Digest, Vol 113, Issue 26
> Send Pw_forum mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > 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 <[email protected]> > 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: [email protected] > Message-ID: > <cah7vthyy4fm2ov4q4fwweoqmkrq7rtwysqkgmp4x9qs2wua...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20161226/4561d8c3/attac > hment-0001.html > > ------------------------------ > > Message: 2 > Date: Mon, 26 Dec 2016 12:47:12 +0000 (UTC) > From: Imam Setiawan <[email protected]> > Subject: [Pw_forum] Another problem with bands.x "reading band > namelist" > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20161226/2403141f/attac > hment-0001.html > > ------------------------------ > > Message: 3 > Date: Mon, 26 Dec 2016 19:13:06 +0000 (UTC) > From: ?zahra ghasemi majd? ? <[email protected]> > Subject: [Pw_forum] vdW + spin-orbit > To: "[email protected]" <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > ? hello? Have the vdW functionals been implemented for spin-orbit > calculations in?pw.x ??best regards > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20161226/d35fd29c/attac > hment-0001.html > > ------------------------------ > > Message: 4 > Date: Tue, 27 Dec 2016 12:50:22 +0330 > From: "mohammadreza hosseini" <[email protected]> > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 113, Issue 23 > To: [email protected] > Message-ID: <[email protected]> > 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: [email protected] > To: [email protected] > Date: Sat, 24 Dec 2016 12:00:02 +0100 > Subject: Pw_forum Digest, Vol 113, Issue 23 > > > Send Pw_forum mailing list submissions to > [email protected] [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 > [email protected] [mailto:pw_forum-request%40pwscf.org] > > You can reach the person managing the list at > [email protected] [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" <[email protected] [mailto:flux_ray12%40163.com]> > Subject: Re: [Pw_forum] Crystal space group > To: "PWSCF Forum" <[email protected] [mailto:pw_forum%40pwscf.org]> > Message-ID: <[email protected] > [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" <[email protected] > [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 > [http://pwscf.org/pipermail/pw_forum/attachments/20161223/43756902/atta > chment-0001.html] > > ------------------------------ > > Message: 2 > Date: Fri, 23 Dec 2016 15:42:49 +0100 > From: Paolo Giannozzi <[email protected] > [mailto:p.giannozzi%40gmail.com]> > Subject: Re: [Pw_forum] Crystal space group > To: PWSCF Forum <[email protected] [mailto:pw_forum%40pwscf.org]> > Message-ID: > <capmgbcscci3st+evqctcbhojs-tose17e3oy+7pw0phtt6k...@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 <[email protected] > [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" <[email protected] > [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 > > [email protected] [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 -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20161223/63422dda/attac > hment-0001.html > [http://pwscf.org/pipermail/pw_forum/attachments/20161223/63422dda/atta > chment-0001.html] > > ------------------------------ > > Message: 3 > Date: Fri, 23 Dec 2016 23:33:45 +0800 (CST) > From: "GAO Zhe" <[email protected] [mailto:flux_ray12%40163.com]> > Subject: Re: [Pw_forum] Crystal space group > To: "PWSCF Forum" <[email protected] [mailto:pw_forum%40pwscf.org]> > Message-ID: <[email protected] > [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" <[email protected] > [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 <[email protected] > [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" <[email protected] > [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 > [email protected] [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 -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20161223/d65a1b42/attac > hment-0001.html > [http://pwscf.org/pipermail/pw_forum/attachments/20161223/d65a1b42/atta > chment-0001.html] > > ------------------------------ > > Message: 4 > Date: Sat, 24 Dec 2016 09:51:59 +0330 > From: ashkan shekaari <[email protected] > [mailto:shekaari%40gmail.com]> > Subject: [Pw_forum] time-in-CPMD > To: pw_forum <[email protected] [mailto:pw_forum%40pwscf.org]> > Message-ID: > <cagchc0u8jecd_fscdx+t5kpwfrkgjqffwikyorsjitn-a8f...@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. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20161224/8a15b7e5/attac > hment-0001.html > [http://pwscf.org/pipermail/pw_forum/attachments/20161224/8a15b7e5/atta > chment-0001.html] > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] [mailto:Pw_forum%40pwscf.org] > http://pwscf.org/mailman/listinfo/pw_forum > [http://pwscf.org/mailman/listinfo/pw_forum] > > End of Pw_forum Digest, Vol 113, Issue 23 > ***************************************** > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20161227/c9e5c9c1/attac > hment-0001.html > > ------------------------------ > > Message: 5 > Date: Tue, 27 Dec 2016 13:59:24 +0330 > From: "mohammadreza hosseini" <[email protected]> > Subject: [Pw_forum] Fwd: PAW pseudo for Mn > To: "[email protected]" <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="us-ascii" > > -----Original Message----- > From: "mohammadreza hosseini" <[email protected]> > To: "mohammadreza hosseini" <[email protected]> > 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" <[email protected]> > To: [email protected] > 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: [email protected] > To: [email protected] > Date: Sat, 24 Dec 2016 12:00:02 +0100 > Subject: Pw_forum Digest, Vol 113, Issue 23 > > > Send Pw_forum mailing list submissions to > [email protected] [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 > [email protected] [mailto:pw_forum-request%40pwscf.org] > > You can reach the person managing the list at > [email protected] [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" <[email protected] [mailto:flux_ray12%40163.com]> > Subject: Re: [Pw_forum] Crystal space group > To: "PWSCF Forum" <[email protected] [mailto:pw_forum%40pwscf.org]> > Message-ID: <[email protected] > [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" <[email protected] > [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 > [http://pwscf.org/pipermail/pw_forum/attachments/20161223/43756902/atta > chment-0001.html] > > ------------------------------ > > Message: 2 > Date: Fri, 23 Dec 2016 15:42:49 +0100 > From: Paolo Giannozzi <[email protected] > [mailto:p.giannozzi%40gmail.com]> > Subject: Re: [Pw_forum] Crystal space group > To: PWSCF Forum <[email protected] [mailto:pw_forum%40pwscf.org]> > Message-ID: > <capmgbcscci3st+evqctcbhojs-tose17e3oy+7pw0phtt6k...@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 <[email protected] > [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" <[email protected] > [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 > > [email protected] [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 -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20161223/63422dda/attac > hment-0001.html > [http://pwscf.org/pipermail/pw_forum/attachments/20161223/63422dda/atta > chment-0001.html] > > ------------------------------ > > Message: 3 > Date: Fri, 23 Dec 2016 23:33:45 +0800 (CST) > From: "GAO Zhe" <[email protected] [mailto:flux_ray12%40163.com]> > Subject: Re: [Pw_forum] Crystal space group > To: "PWSCF Forum" <[email protected] [mailto:pw_forum%40pwscf.org]> > Message-ID: <[email protected] > [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" <[email protected] > [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 <[email protected] > [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" <[email protected] > [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 > [email protected] [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 -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20161223/d65a1b42/attac > hment-0001.html > [http://pwscf.org/pipermail/pw_forum/attachments/20161223/d65a1b42/atta > chment-0001.html] > > ------------------------------ > > Message: 4 > Date: Sat, 24 Dec 2016 09:51:59 +0330 > From: ashkan shekaari <[email protected] > [mailto:shekaari%40gmail.com]> > Subject: [Pw_forum] time-in-CPMD > To: pw_forum <[email protected] [mailto:pw_forum%40pwscf.org] > > Message-ID: > <cagchc0u8jecd_fscdx+t5kpwfrkgjqffwikyorsjitn-a8f...@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. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20161224/8a15b7e5/attac > hment-0001.html > [http://pwscf.org/pipermail/pw_forum/attachments/20161224/8a15b7e5/atta > chment-0001.html] > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] [mailto:Pw_forum%40pwscf.org] > http://pwscf.org/mailman/listinfo/pw_forum > [http://pwscf.org/mailman/listinfo/pw_forum] > > End of Pw_forum Digest, Vol 113, Issue 23 > ***************************************** > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20161227/41100350/attac > hment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 113, Issue 26 > ***************************************** _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
