[Pw_forum] Re: Pw_forum digest, Vol 1 #1029 - 5 msgs

aarti srirangarajan ssaarti at jncasr.ac.in
Fri Jun 16 06:11:27 CEST 2006


Thanks for the reply.
The degauss value I am working with is 0.003. What value should typically
be used for Ni?
regards
aarti

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> Today's Topics:
>
>    1. about total magnetization convergence (aarti srirangarajan)
>    2. Diagnoses for two pw.x error messages (Steven Kirk)
>    3. Re: about total magnetization convergence
> (wlyim at puccini.che.pitt.edu)
>    4. Re: Diagnoses for two pw.x error messages (Paolo Giannozzi)
>    5. Re: how to find out the stable structure under high pressure
> (Fernando A Reboredo)
>
> --__--__--
>
> Message: 1
> From: aarti srirangarajan <ssaarti at jncasr.ac.in>
> Date: Thu, 15 Jun 2006 11:29:56 +0530 (IST)
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] about total magnetization convergence
> Reply-To: pw_forum at pwscf.org
>
> Dear all,
>
> I am doing a spin polarised slab calculation with vacuum layers for Ni.
> I have a problem here with the total magnetization values. I hv performed
> calculations with 7 7 1 , 9 9 1 and 11 11 1 and 13 13 1 k-point meshes for
> various surfaces  and
> the total magnetisation changes very erratically. The values are not
> converging. Although the Final energies are converging very well.
> Also the difference b/w the Total and abs. magnetisation is of the order
> of 2 bohrs. Could anyone help me with this?
>
> thank you
> Aarti
>
> --__--__--
>
> Message: 2
> Date: Thu, 15 Jun 2006 16:19:14 +0200
> From: Steven Kirk <Steven.Kirk at hv.se>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] Diagnoses for two pw.x error messages
> Reply-To: pw_forum at pwscf.org
>
> Hello,
>
> I would be grateful if someone could diagnose the following error
> messages. Both arise when running the very first calculation
> (al.cg.band.in) in Example 01 from the test set supplied with Espresso
> 3.1.
>
> In both cases, the system running the program is an Opteron (AMD64)
> cluster, and the executable (pw.x) has been linked with the ACML and
> internal FFTW libraries, and using PathScale C,C++,F90 and F77 compilers.
>
> Case 1: pw.x compiled as a serial application - output is
>       Program PWSCF     v.3.1    starts ...
>       Today is 15Jun2006 at  8:23:20
>
>       Ultrasoft (Vanderbilt) Pseudopotentials
>
>       Current dimensions of program pwscf are:
>
>       ntypx = 10   npk = 40000  lmax =  3
>       nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8
>
>
>       bravais-lattice index     =            2
>       lattice parameter (a_0)   =       7.5000  a.u.
>       unit-cell volume          =     105.4688 (a.u.)^3
>       number of atoms/cell      =            1
>       number of atomic types    =            1
>       kinetic-energy cutoff     =      15.0000  Ry
>       charge density cutoff     =      60.0000  Ry
>       convergence threshold     =      1.0E-06
>       beta                      =       0.7000
>       number of iterations used =            8  plain     mixing
>       Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
>       celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
>       celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
>
>       crystal axes: (cart. coord. in units of a_0)
>                 a(1) = ( -0.500000  0.000000  0.500000 )
>                 a(2) = (  0.000000  0.500000  0.500000 )
>                 a(3) = ( -0.500000  0.500000  0.000000 )
>
>       reciprocal axes: (cart. coord. in units 2 pi/a_0)
>                 b(1) = ( -1.000000 -1.000000  1.000000 )
>                 b(2) = (  1.000000  1.000000  1.000000 )
>                 b(3) = ( -1.000000  1.000000 -1.000000 )
>
>
>       PSEUDO 1 is Al         zval =  3.0   lmax= 1   lloc= 0
>       (in numerical form:   171 grid points, xmin =  0.00, dx = 0.0000)
>
>       atomic species   valence    mass     pseudopotential
>          Al             3.00    26.98000     Al( 1.00)
>
>       48 Sym.Ops. (with inversion)
>
>
>     Cartesian axes
>
>       site n.     atom                  positions (a_0 units)
>           1           Al  tau(  1) = (   0.0000000   0.0000000
> 0.0000000  )
>
>       number of k points=   28
>                         cart. coord. in units 2pi/a_0
>          k(    1) = (   0.0000000   0.0000000   0.0000000), wk =
> 0.0714286
>          k(    2) = (   0.0000000   0.0000000   0.1000000), wk =
> 0.0714286
>          k(    3) = (   0.0000000   0.0000000   0.2000000), wk =
> 0.0714286
>          k(    4) = (   0.0000000   0.0000000   0.3000000), wk =
> 0.0714286
>          k(    5) = (   0.0000000   0.0000000   0.4000000), wk =
> 0.0714286
>          k(    6) = (   0.0000000   0.0000000   0.5000000), wk =
> 0.0714286
>          k(    7) = (   0.0000000   0.0000000   0.6000000), wk =
> 0.0714286
>          k(    8) = (   0.0000000   0.0000000   0.7000000), wk =
> 0.0714286
>          k(    9) = (   0.0000000   0.0000000   0.8000000), wk =
> 0.0714286
>          k(   10) = (   0.0000000   0.0000000   0.9000000), wk =
> 0.0714286
>          k(   11) = (   0.0000000   0.0000000   1.0000000), wk =
> 0.0714286
>          k(   12) = (   0.0000000   0.0000000   0.0000000), wk =
> 0.0714286
>          k(   13) = (   0.0000000   0.1000000   0.1000000), wk =
> 0.0714286
>          k(   14) = (   0.0000000   0.2000000   0.2000000), wk =
> 0.0714286
>          k(   15) = (   0.0000000   0.3000000   0.3000000), wk =
> 0.0714286
>          k(   16) = (   0.0000000   0.4000000   0.4000000), wk =
> 0.0714286
>          k(   17) = (   0.0000000   0.5000000   0.5000000), wk =
> 0.0714286
>          k(   18) = (   0.0000000   0.6000000   0.6000000), wk =
> 0.0714286
>          k(   19) = (   0.0000000   0.7000000   0.7000000), wk =
> 0.0714286
>          k(   20) = (   0.0000000   0.8000000   0.8000000), wk =
> 0.0714286
>          k(   21) = (   0.0000000   0.9000000   0.9000000), wk =
> 0.0714286
>          k(   22) = (   0.0000000   1.0000000   1.0000000), wk =
> 0.0714286
>          k(   23) = (   0.0000000   0.0000000   0.0000000), wk =
> 0.0714286
>          k(   24) = (   0.1000000   0.1000000   0.1000000), wk =
> 0.0714286
>          k(   25) = (   0.2000000   0.2000000   0.2000000), wk =
> 0.0714286
>          k(   26) = (   0.3000000   0.3000000   0.3000000), wk =
> 0.0714286
>          k(   27) = (   0.4000000   0.4000000   0.4000000), wk =
> 0.0714286
>          k(   28) = (   0.5000000   0.5000000   0.5000000), wk =
> 0.0714286
>
>       G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15,
> 15)
>
>       nbndx  =     8  nbnd   =     8  natomwfc =     9  npwx   =     113
>       nelec  =   3.00  nkb   =     4  ngl    =      31
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from  cfft3d  : error #         1
>        no scalar fft driver specified
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>       stopping ...
>
> Case 2: pw.x executable compiled and linked with installed HP MPI
> libraries.
>
> The run does not get as far this time, but fails with:
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       task #         0
>       from data_structure : error #         1
>       number of sticks 0
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> A previous post on the mailing list leads me to think these two crashes
> might be related, somewhere in the FFTs. Can anyone help diagnose the
> problem(s) ?
>
> Many thanks in advance,
> Steve Kirk
>
> --
> Dr. Steven R. Kirk           <Steven.Kirk at hv.se, S.R.Kirk at physics.org>
> Dept. of Technology, Mathematics & Computer Science  (P)+46 520 223215
> University West                                      (F)+46 520 223299
> P.O. Box 957 Trollhattan 461 29 SWEDEN       http://taconet.webhop.org
>
> --__--__--
>
> Message: 3
> Date: Thu, 15 Jun 2006 10:20:45 -0400 (EDT)
> From: wlyim at puccini.che.pitt.edu
> To: aarti srirangarajan <ssaarti at jncasr.ac.in>
> Cc: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] about total magnetization convergence
> Reply-To: pw_forum at pwscf.org
>
> I guess your smearing parameter is too large. Try a smaller degauss value.
>
> On Thu, 15 Jun 2006, aarti srirangarajan wrote:
>
>> Dear all,
>>
>> I am doing a spin polarised slab calculation with vacuum layers for Ni.
>> I have a problem here with the total magnetization values. I hv
>> performed
>> calculations with 7 7 1 , 9 9 1 and 11 11 1 and 13 13 1 k-point meshes
>> for
>> various surfaces  and
>> the total magnetisation changes very erratically. The values are not
>> converging. Although the Final energies are converging very well.
>> Also the difference b/w the Total and abs. magnetisation is of the order
>> of 2 bohrs. Could anyone help me with this?
>>
>> thank you
>> Aarti
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
>
> --__--__--
>
> Message: 4
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Organization: Scuola Normale Superiore di Pisa
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] Diagnoses for two pw.x error messages
> Date: Thu, 15 Jun 2006 17:30:05 +0200
> Reply-To: pw_forum at pwscf.org
>
> On Thursday 15 June 2006 16:19, Steven Kirk wrote:
>
>> from  cfft3d  : error #         1
>> no scalar fft driver specified
>
> buggy preprocessor (ifort 9?), or missing preprocessing options:
> there should be one among those appearing in Modules/fft_scalar.f90
>
>>       from data_structure : error #         1
>>       number of sticks 0
>
> too many processors for the size of the system
>
> Paolo
> --
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
>
> --__--__--
>
> Message: 5
> Date: Thu, 15 Jun 2006 11:43:17 -0400
> From: Fernando A Reboredo <reboredofa at ornl.gov>
> Subject: Re: [Pw_forum] how to find out the stable structure under high
> pressure
> To: pw_forum at pwscf.org
> Reply-To: pw_forum at pwscf.org
>
> This is a multi-part message in MIME format.
>
> ------=_NextPart_000_0A55_01C69070.E4D6B110
> Content-Type: text/plain;
> 	charset="UTF-8"
> Content-Transfer-Encoding: quoted-printable
>
> I agree with Stefano:
> While it is true that 1) in matematical terms ALL the phonon modes of a =
> crystal are a compete basis where any posible atomic displacement can be =
> decomposed, and also 2) any new structure with the same number of atoms =
> can be though as a displacement from the old one (it could be big), the =
> set of soft modes are incomple basis and thus they can only describe a =
> subset of arbitrary structure transitions.
> Fernando
>
>   ----- Original Message -----=20
>   From: Stefano Baroni=20
>   To: pw_forum at pwscf.org=20
>   Sent: Wednesday, June 14, 2006 2:56 AM
>   Subject: Re: [Pw_forum] how to find out the stable structure under =
> high pressure
>
>
>   Nicola: here, I beg to differ. For two reasons.
>
>
>   First: even if there was a minimum such as discrebed in the question, =
> this would be a _local_ and not necessarily a global one.
>
>
>   Second: there would be such a minimum if there was not any coupling =
> between the soft modes and any other (phonon or elastic) modes. In =
> practice, this is seldom the case, so that the low-simmetry phase seldom =
> results from the distortion of soft modes alone. I would advise Li Yan =
> to browse into a book dealing with the Landau theory of phase =
> transitions, where these questions should be thoroughly discussed. =
> Unfortunately, the only title that occurs to me right now is in French =
> ("Sym=C3=A9tries bris=C3=A9es", by Boccara and Boccara - an English =
> translation may exist). In any case, these texts are usually rather =
> awkward and, when I needed to work with these concepts, I preferred to =
> "rediscover" what I needed from scratch. My own efforts in mastering the =
> subject are witnessed in the papers:   Phys. Rev. Lett., 69, 1069 (1992) =
> and Phys. Rev. B 51, 8060 (1995). What is true (and what Nicola most =
> probably actually meant) is that if you start an energy minimization =
> from a configuration characterized by a non-vanishing amplitude of the =
> soft mode-distortion, then the system will certainly find a =
> configuration of lower energy. This configuration may or may not be a =
> local minimum (let alone a global one that you will never know for sure) =
> according to whether your supercell and the symmetry of the starting =
> configuration are such as to allow for all the relevant mode-mode =
> couplings eventually responsible for the stability of the low-symmetry =
> phase.
>
>
>   Hope to have been not too confusing.
>
>
>   Stefano
>
>
>
>
>
>   On Jun 14, 2006, at 5:01 AM, Nicola Marzari wrote:
>
>
>
>
>     Yes,
>
>
>     nicola
>
>
>
>
>     li yan wrote:
>       Dear all,
>              I found soft modes in a system under pressure. Is it true =
> that=20
>       there must be a global energy miniumu in the subspace spanned by =
> the=20
>       eignevectors of the soft modes?  And by searching this munimum, =
> can i=20
>       find the stable high-pressure strucure? =20
>
>
>
>
>       best regards
>
>
>       __________________________________________________
>       =
> =E8=B5=B6=E5=BF=AB=E6=B3=A8=E5=86=8C=E9=9B=85=E8=99=8E=E8=B6=85=E5=A4=A7=E5=
> =AE=B9=E9=87=8F=E5=85=8D=E8=B4=B9=E9=82=AE=E7=AE=B1?
>       http://cn.mail.yahoo.com
>
>
>
>
>
>
>
>
>
>
>     --=20
>     =
> ---------------------------------------------------------------------
>     Prof Nicola Marzari   Department of Materials Science and =
> Engineering
>     13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 =
> USA
>     tel 617.4522758 fax 2586534 marzari at mit.edu =
> http://quasiamore.mit.edu
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>   ---
>   Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - =
> Trieste
>   [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
>
>
>   Please, if possible, don't  send me MS Word or PowerPoint attachments
>   Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
> ------=_NextPart_000_0A55_01C69070.E4D6B110
> Content-Type: text/html;
> 	charset="UTF-8"
> Content-Transfer-Encoding: quoted-printable
>
> =EF=BB=BF<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
> <HTML><HEAD>
> <META http-equiv=3DContent-Type content=3D"text/html; charset=3Dutf-8">
> <META content=3D"MSHTML 6.00.5296.0" name=3DGENERATOR>
> <STYLE></STYLE>
> </HEAD>
> <BODY=20
> style=3D"WORD-WRAP: break-word; khtml-nbsp-mode: space; =
> khtml-line-break: after-white-space"=20
> bgColor=3D#ffffff>
> <DIV><FONT face=3DArial size=3D2>I agree with Stefano:</FONT></DIV>
> <DIV><FONT face=3DArial size=3D2>While it is true that 1) in matematical =
>
> terms ALL the phonon modes of a crystal are a compete basis where =
> any=20
> posible atomic displacement can be decomposed, a</FONT><FONT =
> face=3DArial=20
> size=3D2>nd also 2) any new structure with the same number of atoms can =
> be though=20
> as a displacement from the old one (it could be big), the set of soft=20
> modes are incomple basis and thus they can only describe a =
> subset of=20
> arbitrary structure transitions.</FONT></DIV>
> <DIV><FONT face=3DArial size=3D2>Fernando</FONT></DIV>
> <DIV><FONT face=3DArial size=3D2></FONT> </DIV>
> <BLOCKQUOTE dir=3Dltr=20
> style=3D"PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; =
> BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
>   <DIV style=3D"FONT: 10pt arial">----- Original Message ----- </DIV>
>   <DIV=20
>   style=3D"BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: =
> black"><B>From:</B>=20
>   <A title=3Dbaroni at sissa.it href=3D"mailto:baroni at sissa.it">Stefano =
> Baroni</A>=20
>   </DIV>
>   <DIV style=3D"FONT: 10pt arial"><B>To:</B> <A =
> title=3Dpw_forum at pwscf.org=20
>   href=3D"mailto:pw_forum at pwscf.org">pw_forum at pwscf.org</A> </DIV>
>   <DIV style=3D"FONT: 10pt arial"><B>Sent:</B> Wednesday, June 14, 2006 =
> 2:56=20
>   AM</DIV>
>   <DIV style=3D"FONT: 10pt arial"><B>Subject:</B> Re: [Pw_forum] how to =
> find out=20
>   the stable structure under high pressure</DIV>
>   <DIV><BR></DIV>Nicola: here, I beg to differ. For two reasons.
>   <DIV><BR class=3Dkhtml-block-placeholder></DIV>
>   <DIV>First: even if there was a minimum such as discrebed in the =
> question,=20
>   this would be a _local_ and not necessarily a global one.</DIV>
>   <DIV><BR class=3Dkhtml-block-placeholder></DIV>
>   <DIV>Second: there would be such a minimum if there was not any =
> coupling=20
>   between the soft modes and any other (phonon or elastic) modes. In =
> practice,=20
>   this is seldom the case, so that the low-simmetry phase seldom results =
> from=20
>   the distortion of soft modes alone. I would advise Li Yan to browse =
> into a=20
>   book dealing with the Landau theory of phase transitions, where these=20
>   questions should be thoroughly discussed. Unfortunately, the only =
> title that=20
>   occurs to me right now is in French ("Sym=C3=A9tries bris=C3=A9es", by =
> Boccara and=20
>   Boccara - an English translation may exist). In any case, these texts =
> are=20
>   usually rather awkward and, when I needed to work with these concepts, =
> I=20
>   preferred to "rediscover" what I needed from scratch. My own efforts =
> in=20
>   mastering the subject are witnessed in the =
> papers:   Phys. Rev.=20
>   Lett., 69, 1069 (1992) and Phys. Rev. B 51, 8060 (1995). What is =
> true=20
>   (and what Nicola most probably actually meant) is that if you start an =
> energy=20
>   minimization from a configuration characterized by a non-vanishing =
> amplitude=20
>   of the soft mode-distortion, then the system will certainly find a=20
>   configuration of lower energy. This configuration may or may not be a =
> local=20
>   minimum (let alone a global one that you will never know for sure) =
> according=20
>   to whether your supercell and the symmetry of the starting =
> configuration are=20
>   such as to allow for all the relevant mode-mode couplings eventually=20
>   responsible for the stability of the low-symmetry phase.</DIV>
>   <DIV><BR class=3Dkhtml-block-placeholder></DIV>
>   <DIV>Hope to have been not too confusing.</DIV>
>   <DIV><BR class=3Dkhtml-block-placeholder></DIV>
>   <DIV>Stefano</DIV>
>   <DIV><BR class=3Dkhtml-block-placeholder></DIV>
>   <DIV> </DIV>
>   <DIV><BR>
>   <DIV>
>   <DIV>On Jun 14, 2006, at 5:01 AM, Nicola Marzari wrote:</DIV><BR=20
>   class=3DApple-interchange-newline>
>   <BLOCKQUOTE type=3D"cite">
>     <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px"><BR></DIV>
>     <DIV style=3D"MARGIN: 0px">Yes,</DIV>
>     <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px"><BR></DIV>
>     <DIV style=3D"MARGIN: 0px"><SPAN class=3DApple-tab-span=20
>     style=3D"WHITE-SPACE: pre"></SPAN><SPAN class=3DApple-tab-span=20
>     style=3D"WHITE-SPACE: pre"></SPAN><SPAN class=3DApple-tab-span=20
>     style=3D"WHITE-SPACE: pre"></SPAN>nicola</DIV>
>     <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px"><BR></DIV>
>     <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px"><BR></DIV>
>     <DIV style=3D"MARGIN: 0px">li yan wrote:</DIV>
>     <BLOCKQUOTE type=3D"cite">
>       <DIV style=3D"MARGIN: 0px">Dear all,</DIV>
>       <DIV style=3D"MARGIN: 0px"><SPAN =
> class=3DApple-converted-space>  =20
>           </SPAN>I found soft modes in a system under =
> pressure. Is it=20
>       true that<SPAN class=3DApple-converted-space> </SPAN></DIV>
>       <DIV style=3D"MARGIN: 0px">there must be a global energy miniumu =
> in the=20
>       subspace spanned by the<SPAN=20
>       class=3DApple-converted-space> </SPAN></DIV>
>       <DIV style=3D"MARGIN: 0px">eignevectors of the soft modes?<SPAN=20
>       class=3DApple-converted-space>  </SPAN>And by searching this =
> munimum,=20
>       can i<SPAN class=3DApple-converted-space> </SPAN></DIV>
>       <DIV style=3D"MARGIN: 0px">find the stable high-pressure strucure? =
> <SPAN=20
>       class=3DApple-converted-space> </SPAN></DIV>
>       <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px"><BR></DIV>
>       <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px"><BR></DIV>
>       <DIV style=3D"MARGIN: 0px">best regards</DIV>
>       <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px"><BR></DIV>
>       <DIV=20
>       style=3D"MARGIN: =
> 0px">__________________________________________________</DIV>
>       <DIV style=3D"MARGIN: =
> 0px">=E8=B5=B6=E5=BF=AB=E6=B3=A8=E5=86=8C=E9=9B=85=E8=99=8E=E8=B6=85=E5=A4=
> =A7=E5=AE=B9=E9=87=8F=E5=85=8D=E8=B4=B9=E9=82=AE=E7=AE=B1?</DIV>
>       <DIV style=3D"MARGIN: 0px"><A=20
>       =
> href=3D"http://cn.mail.yahoo.com">http://cn.mail.yahoo.com</A></DIV>
>       <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: =
> 0px"><BR></DIV></BLOCKQUOTE>
>     <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px"><BR></DIV>
>     <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px"><BR></DIV>
>     <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px"><BR></DIV>
>     <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px"><BR></DIV>
>     <DIV style=3D"MARGIN: 0px">--<SPAN=20
>     class=3DApple-converted-space> </SPAN></DIV>
>     <DIV=20
>     style=3D"MARGIN: =
> 0px">--------------------------------------------------------------------=
> -</DIV>
>     <DIV style=3D"MARGIN: 0px">Prof Nicola Marzari <SPAN=20
>     class=3DApple-converted-space>  </SPAN>Department of Materials =
> Science=20
>     and Engineering</DIV>
>     <DIV style=3D"MARGIN: 0px">13-5066 <SPAN =
> class=3DApple-converted-space> =20
>     </SPAN>MIT <SPAN class=3DApple-converted-space>  </SPAN>77 =
> Massachusetts=20
>     Avenue <SPAN class=3DApple-converted-space>  </SPAN>Cambridge =
> MA=20
>     02139-4307 USA</DIV>
>     <DIV style=3D"MARGIN: 0px">tel 617.4522758 fax 2586534 =
> marzari at mit.edu <A=20
>     =
> href=3D"http://quasiamore.mit.edu">http://quasiamore.mit.edu</A></DIV>
>     <DIV=20
>     style=3D"MARGIN: =
> 0px">_______________________________________________</DIV>
>     <DIV style=3D"MARGIN: 0px">Pw_forum mailing list</DIV>
>     <DIV style=3D"MARGIN: 0px"><A=20
>     href=3D"mailto:Pw_forum at pwscf.org">Pw_forum at pwscf.org</A></DIV>
>     <DIV style=3D"MARGIN: 0px"><A=20
>     =
> href=3D"http://www.democritos.it/mailman/listinfo/pw_forum">http://www.de=
> mocritos.it/mailman/listinfo/pw_forum</A></DIV></BLOCKQUOTE></DIV><BR>
>   <DIV><SPAN class=3DApple-style-span=20
>   style=3D"WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: =
> none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; =
> LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px =
> 0px; khtml-text-decorations-in-effect: none; apple-text-size-adjust: =
> auto; orphans: 2; widows: 2"><SPAN=20
>   class=3DApple-style-span=20
>   style=3D"WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: =
> none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; =
> LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px =
> 0px; khtml-text-decorations-in-effect: none; apple-text-size-adjust: =
> auto; orphans: 2; widows: 2"><SPAN=20
>   class=3DApple-style-span=20
>   style=3D"WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: =
> none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; =
> LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px =
> 0px; khtml-text-decorations-in-effect: none; apple-text-size-adjust: =
> auto; orphans: 2; widows: 2">
>   <DIV style=3D"MARGIN: 0px"><FONT class=3DApple-style-span =
> size=3D3><SPAN=20
>   class=3DApple-style-span style=3D"FONT-SIZE: 12px"><SPAN =
> class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">---</SPAN></SPAN></SPAN></FONT></DIV>
>   <DIV style=3D"MARGIN: 0px"><FONT class=3DApple-style-span =
> size=3D3><SPAN=20
>   class=3DApple-style-span style=3D"FONT-SIZE: 12px"><SPAN =
> class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">Stefano Baroni -=20
>   SISSA</SPAN></SPAN></SPAN></FONT><FONT class=3DApple-style-span =
> size=3D3><SPAN=20
>   class=3DApple-style-span style=3D"FONT-SIZE: 12px"><SPAN =
> class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">  </SPAN></SPAN></SPAN></FONT><FONT=20
>   class=3DApple-style-span size=3D3><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">&</SPAN></SPAN></SPAN></FONT><FONT=20
>   class=3DApple-style-span size=3D3><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">  </SPAN></SPAN></SPAN></FONT><FONT=20
>   class=3DApple-style-span size=3D3><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">DEMOCRITOS National Simulation Center -=20
>   Trieste</SPAN></SPAN></SPAN></FONT></DIV>
>   <DIV style=3D"MARGIN: 0px"><FONT class=3DApple-style-span =
> size=3D3><SPAN=20
>   class=3DApple-style-span style=3D"FONT-SIZE: 12px"><SPAN =
> class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">[+39] 040 3787 406 (tel) -528 (fax) / =
> stefanobaroni=20
>   (skype)</SPAN></SPAN></SPAN></FONT></DIV>
>   <DIV style=3D"MIN-HEIGHT: 14px; MARGIN: 0px; FONT: 12px Helvetica"><BR =
>
>   style=3D"FONT-SIZE: 12px"></DIV>
>   <DIV style=3D"MARGIN: 0px"><FONT class=3DApple-style-span =
> size=3D3><SPAN=20
>   class=3DApple-style-span style=3D"FONT-SIZE: 12px"><SPAN =
> class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">Please, if possible,=20
>   don't</SPAN></SPAN></SPAN></FONT><FONT class=3DApple-style-span =
> size=3D3><SPAN=20
>   class=3DApple-style-span style=3D"FONT-SIZE: 12px"><SPAN =
> class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">  </SPAN></SPAN></SPAN></FONT><FONT=20
>   class=3DApple-style-span size=3D3><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">send me MS Word or PowerPoint=20
>   attachments</SPAN></SPAN></SPAN></FONT></DIV>
>   <DIV style=3D"MARGIN: 0px"><FONT class=3DApple-style-span =
> size=3D3><SPAN=20
>   class=3DApple-style-span style=3D"FONT-SIZE: 12px"><SPAN =
> class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">Why? See:</SPAN></SPAN></SPAN></FONT><FONT=20
>   class=3DApple-style-span size=3D3><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px"><SPAN class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px">  </SPAN></SPAN></SPAN></FONT><A=20
>   href=3D"http://www.gnu.org/philosophy/no-word-attachments.html"><FONT=20
>   class=3DApple-style-span color=3D#0023e9 size=3D3><SPAN =
> class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px; COLOR: rgb(0,35,233); =
> khtml-text-decorations-in-effect: underline"><SPAN=20
>   class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px; COLOR: rgb(0,35,233); =
> khtml-text-decorations-in-effect: underline"><SPAN=20
>   class=3DApple-style-span=20
>   style=3D"FONT-SIZE: 12px; COLOR: rgb(0,35,233); =
> khtml-text-decorations-in-effect: =
> underline">http://www.gnu.org/philosophy/no-word-attachments.html</SPAN><=
> /SPAN></SPAN></FONT></A></DIV>
>   <DIV><BR class=3Dkhtml-block-placeholder></DIV><BR=20
>   =
> class=3DApple-interchange-newline></SPAN></SPAN></SPAN></DIV><BR></DIV></=
> BLOCKQUOTE></BODY></HTML>
>
> ------=_NextPart_000_0A55_01C69070.E4D6B110--
>
>
>
> --__--__--
>
> _______________________________________________
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> Pw_forum at pwscf.org
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>
> End of Pw_forum Digest
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