[Pw_forum] confirm the subscription

Sat Apr 23 14:18:52 CEST 2011

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:

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>Today's Topics:
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>   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
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>------------------------------
>
>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
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>------------------------------
>
>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
>> _______________________________________________
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>------------------------------
>
>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
>
>
>------------------------------
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