[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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