Dear Sir,
I write to confirm the apply for join the PW_forum. I am a undergraduate student in China and do some first principle calculation with quantum-espresso, I really want to subscribe the mailing list to post my problems and answer the problems of others. Thanks so much for patience. Yours, sincerely Chris At 2011-04-23 15:32:18?pw_forum-request at pwscf.org wrote: >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: why are there two Fermi energies? > (Eduardo Ariel Menendez Proupin) > 2. Doubt in celldm(1) (Padmaja Patnaik) > 3. Re: Doubt in celldm(1) (shu xu) > 4. Charge density inside the core (Baowei Liu) > > >---------------------------------------------------------------------- > >Message: 1 >Date: Fri, 22 Apr 2011 11:10:28 -0400 >From: Eduardo Ariel Menendez Proupin <eariel99 at gmail.com> >Subject: Re: [Pw_forum] why are there two Fermi energies? >To: pw_forum at pwscf.org >Message-ID: <BANLkTimWtmXLNCvh+--kEb77QwQRJScNLg at mail.gmail.com> >Content-Type: text/plain; charset="iso-8859-1" > >Alexander >>Shift in eigenvalues can be seen as produced by external magnetic fiels (a >>Zeeman term) then the state with two different Fermi energies may be >thought of a >true ground state with only one Fermi level but in the >presence of this stabilizing >magnetic field proportional to the difference >in Fermi energies. > >Why not a true ground state with one Fermi level and an external plus an >internal magnetic field that is due to the spin polarization, causes a shift >ib the KS energies, and is self adjusted to have thermodynamical >equilibrium, i.e., one Fermi level. > >Fixing total magnetization would be equivalent to setting and external >magnetic field, and shifting the eigenvalues would be equivalent to an >internal magnetic field. > >By the way, what are the physical restrictions to the values of >tot_magnetization ? >In my system, having 255 electrons, I can fix tehe tot_magnetization to >0.5, 0.7, 1, 1.2, 1.3, 3.0 > >For 1.5 <= tot_magnetization<2.5 I get error > > from set_nelup_neldw : error # 2 > tot_magnetization is inconsistent with total number of electrons > >well I see the restriction is in this piece of code >the restriction is in this code > if ( ((MOD(NINT(tot_magnetization_),2) == 0) .and. >(MOD(NINT(nelec_),2)==1)) .or. & > ((MOD(NINT(tot_magnetization_),2) == 1) .and. >(MOD(NINT(nelec_),2)==0)) ) & > CALL errore(' set_nelup_neldw ', & > 'tot_magnetization is inconsistent with total number of >electrons ', 2 ) > >I understand that with integer occupations the magnetization could have only >even or odd integer values values depending on the number of electrons. But, >with smearing, allowing real occupations, what is the problem with having >even magnetization with odd number of electrons or close real values? > > >Best wishes > >-- > > >Eduardo Menendez >Departamento de Fisica >Facultad de Ciencias >Universidad de Chile >Phone: (56)(2)9787439 >URL: http://fisica.ciencias.uchile.cl/~emenendez >-------------- next part -------------- >An HTML attachment was scrubbed... >URL: >http://www.democritos.it/pipermail/pw_forum/attachments/20110422/cd8d287d/attachment.html > > >------------------------------ > >Message: 2 >Date: Fri, 22 Apr 2011 19:59:04 +0100 (BST) >From: Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk> >Subject: [Pw_forum] Doubt in celldm(1) >To: pw_forum at pwscf.org >Message-ID: <759508.96996.qm at web28516.mail.ukl.yahoo.com> >Content-Type: text/plain; charset="iso-8859-1" > >Hi all > >I have a doubt regarding the value of celldm(1) in the input file for a >supercell calculations. Celldm(1) is the lattice constant value. If I am using >a supercell constructed by expanding the original lattice constant 'a'? 2 >times in all direction, then what will be the value of celldm(1) now? Will it >be the original lattice constant 'a' or '2a'? > >Thanks in advance >Regards >Padmaja Patnaik > >Research Scholar > >Dept of Physics > >IIT Bombay > >Mumbai, India >-------------- next part -------------- >An HTML attachment was scrubbed... >URL: >http://www.democritos.it/pipermail/pw_forum/attachments/20110422/603f9c08/attachment-0001.htm > > >------------------------------ > >Message: 3 >Date: Fri, 22 Apr 2011 15:00:41 -0400 >From: shu xu <sxu2 at ncsu.edu> >Subject: Re: [Pw_forum] Doubt in celldm(1) >To: PWSCF Forum <pw_forum at pwscf.org> >Message-ID: <BANLkTikv7ZV4fdtyvjSwzh=Zf3GvhvnTgA at mail.gmail.com> >Content-Type: text/plain; charset="iso-8859-1" > >2a > >On Fri, Apr 22, 2011 at 2:59 PM, Padmaja Patnaik < >padmaja_patnaik at yahoo.co.uk> wrote: > >> Hi all >> >> I have a doubt regarding the value of celldm(1) in the input file for a >> supercell calculations. Celldm(1) is the lattice constant value. If I am >> using a supercell constructed by expanding the original lattice constant >> 'a' 2 times in all direction, then what will be the value of celldm(1) now? >> Will it be the original lattice constant 'a' or '2a'? >> >> Thanks in advance >> Regards >> Padmaja Patnaik >> Research Scholar >> Dept of Physics >> IIT Bombay >> Mumbai, India >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >-------------- next part -------------- >An HTML attachment was scrubbed... >URL: >http://www.democritos.it/pipermail/pw_forum/attachments/20110422/d38f745f/attachment-0001.htm > > >------------------------------ > >Message: 4 >Date: Fri, 22 Apr 2011 18:13:45 -0400 >From: Baowei Liu <bliu520 at gmail.com> >Subject: [Pw_forum] Charge density inside the core >To: PWSCF Forum <pw_forum at pwscf.org> >Message-ID: <BANLkTi=PgemMr-X3N4+r1k+iNpynhNWv7Q at mail.gmail.com> >Content-Type: text/plain; charset=ISO-8859-1 > >Dear all, > >pp.x can save the charge density outside the core. Is there a way to >get the charge density inside the core? > >Thanks in advance! > >Baowei Liu > > >------------------------------ > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > >End of Pw_forum Digest, Vol 46, Issue 73 >**************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110423/d8e059eb/attachment-0001.htm
