[Pw_forum] Pw_forum Digest, Vol 65, Issue 24

Matteo Cococcioni matteo at umn.edu
Sat Nov 10 18:08:05 CET 2012


dear Nuttachai,

please keep in mind that the implementation Burak advised you to use
is a simple one, with on-site (Hund's rule)
magnetic interactions (see PRB 84, 115108 (2011)). It only works with
collinear magnetism. So , if non collinear spins (and maybe SOC) are
important for your system, this will only give you an approximate
equilibrium structure. How approximate? depends on the coupling
between the crystal structure and magnetic moments.

regards,

Matteo




On Sat, Nov 10, 2012 at 10:45 AM, nuttachai jutong
<nuttachai.jutong at gmail.com> wrote:
> Dear Burak Himmetoglu,
>  Could you please give me the link where I can download the  the svn
> version which you make a suggestion to me ?
>
>  Thank you very much indeed,
> Nuttachai
>
> 2012/11/10, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org>:
> Message: 4
> Date: Sat, 10 Nov 2012 10:15:54 -0600
> From: Burak Himmetoglu <himm0013 at umn.edu>
> Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with
>         LDA+U+J
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <CAH55yVSNM0tdk0ThAPTfa7e=_j3oSZ4Ay0waiT6jo+nO3TR9+w at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear  Nuttachai,
>
> Forces work with lda_plus_u_kind=0 (for the simplified dft+u scheme).
> Previously Hubbard J was not included in the scheme. Recently, I have added
> Hubbard J for lda_plus_u_kind=0 in the svn version. The forces work for
> that. You can download the svn version and use forces with dft+u+j in the
> simplified scheme.
>
> Best regards,
> Burak Himmetoglu
>
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>> Today's Topics:
>>
>>    1. Re: Contents of Pw_forum digest Relaxation with LDA+U+J
>>       (nuttachai jutong)
>>    2. (no subject) (paresh rout)
>>    3. Re: Contents of Pw_forum digest Relaxation with LDA+U+J
>>       (Alex Smogunov)
>>    4. Re: Contents of Pw_forum digest Relaxation with LDA+U+J
>>       (Burak Himmetoglu)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Sat, 10 Nov 2012 12:10:56 +0100
>> From: nuttachai jutong <nuttachai.jutong at gmail.com>
>> Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with
>>       LDA+U+J
>> To: pw_forum at pwscf.org
>> Message-ID:
>>       <CAPZ8uw0V_355bticuhBLoWREaRrhOG+xQZdx9CMzz8E7fVRDGg at mail.gmail.com>
>> Content-Type: text/plain; charset=ISO-8859-1
>>
>> Dear Matteo
>> Here is my in put file for relaxation. Actually It work if I use only
>> 'lda_plus_u = .TRUE.' , I mean only LDA+U without J.
>>
>>  &control
>>     calculation='vc-relax'
>>     restart_mode='from_scratch',
>>     pseudo_dir =
>> '/home/ltmp/jutongnu/espresso-5.0/PW/EuO-LDAU_Espresso/Pseudo',
>>
>> outdir='/home/ltmp/jutongnu/espresso-5.0/PW/EuO-LDAU_Espresso/Vary_Uf_Fix_all/EuO_Uf_7.1_Jf_0.77_cut70_k8'
>>     prefix='EuO_Uf_7.1_Jf_0.77_cut70_k8',
>>     etot_conv_thr= 1.0D-4,
>>     forc_conv_thr= 1.0D-3,
>>     wf_collect=.true.
>>     verbosity = 'high'
>>  /
>>  &system
>>     ibrav=  0, a= 1,
>>     nat=  2, ntyp= 2,
>>     ecutwfc = 70.0, ecutrho = 630,
>>     nspin=2, starting_magnetization(1)=1,
>>     occupations='smearing', smearing='fd', degauss=0.003,
>>     nosym  =.FALSE.
>>     lda_plus_u = .TRUE.,  lda_plus_u_kind= 1,
>>     Hubbard_U(1)=7.1 , Hubbard_J(1,1)= 0, Hubbard_J(2,1)= 0,
>> Hubbard_J(3,1)= 0.77,
>>     Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2,
>>  /
>>  &electrons
>>     conv_thr = 1.0d-10
>>     mixing_beta = 0.3
>>     electron_maxstep=1000,
>>  /
>> &IONS
>>  ion_dynamics="bfgs"
>> /
>> &CELL
>> cell_dynamics = 'damp-w',
>> press = 0.0 ,
>> /
>>
>> ATOMIC_SPECIES
>>  Eu  151.964  063-Eu-ca-nspd-hanghui.uspp.format.UPF
>>  O   16       O.pz-rrkjus.UPF
>> CELL_PARAMETERS (angstroms)
>>  0.000    2.57195  2.57195
>>  2.57195  0.000    2.57195
>>  2.57195  2.57195  0.000
>> ATOMIC_POSITIONS (angstroms)
>> Eu   0.00000000    0.00000000    0.00000000   1 1 1
>> O    2.57195000    2.57195000    2.57195000   1 1 1
>> K_POINTS automatic
>> 8 8 8 0 0 0
>>
>> Best regard,
>>  Nuttachai
>>
>>>
>>> Message: 8
>>> Date: Sat, 10 Nov 2012 04:37:47 -0600
>>> From: Matteo Cococcioni <matteo at umn.edu>
>>> Subject: Re: [Pw_forum] Relaxation with LDA+U+J
>>> To: PWSCF Forum <pw_forum at pwscf.org>
>>> Message-ID:
>>>      <CAMZASgFhmaNmTDTq99ck4X82A_Z1iZUoRLn-ZdQxQB7QfMvyWw at mail.gmail.com>
>>> Content-Type: text/plain; charset=ISO-8859-1
>>>
>>> Dear Nuttachai,
>>>
>>> could you please post the entire input you used for this calculation?
>>>
>>> from the error message you are getting it seems that you are asking
>>> for something not yet implemented. However it is difficult to guess
>>> what that is without seeing your input.
>>>
>>> Matteo
>>>
>>>
>>>
>>> On Fri, Nov 9, 2012 at 8:24 PM, nuttachai jutong
>>> <nuttachai.jutong at gmail.com> wrote:
>>>> Dear all,
>>>>  I have tried to calculate a gemoetry relaxation with LDA+U+J, however
>>>> I got the error
>>>> ' Error in routine force_hub (1):
>>>>       forces in full LDA+U scheme are not yet implemented'
>>>>
>>>> I performed calculation the electronics band structure with LDA+U+J, by
>>>> QE
>>>> 5.0.
>>>> 'lda_plus_u = .TRUE.,  lda_plus_u_kind= 1,'
>>>>
>>>> Everything go very well, however I got error when I try to calculate
>>>> the gemoetry relaxation by
>>>>
>>>> 'calculation  = "vc-relax'.
>>>>
>>>> and I set
>>>>
>>>> &IONS
>>>>  ion_dynamics="bfgs"
>>>> /
>>>> &CELL
>>>> cell_dynamics = 'damp-w',
>>>> press = 0.0 ,
>>>> /
>>>>
>>>>  Dose someone please suggest me How do I solve this problem ?
>>>> Is it a bug ? or I have to set some flag ?
>>>>
>>>> Best regard,
>>>>  Nuttachai
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>>
>>> --
>>> Matteo Cococcioni
>>> Department of Chemical Engineering and Materials Science,
>>> University of Minnesota
>>> 421 Washington Av. SE
>>> Minneapolis, MN 55455
>>> Tel. +1 612 624 9056    Fax +1 612 626 7246
>>>
>>>
>>> ------------------------------
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>> End of Pw_forum Digest, Vol 65, Issue 23
>>> ****************************************
>>>
>>
>>
>> ------------------------------
>>
>> Message: 2
>> Date: Sat, 10 Nov 2012 17:27:38 +0530
>> From: paresh rout <paresh.rout88 at gmail.com>
>> Subject: [Pw_forum] (no subject)
>> To: pw_forum at pwscf.org
>> Message-ID:
>>       <CANRJWo-1qj7J7K67n0vn9RVd2tYahg0VFgt0Br0bgGePSkR-+g at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Dear all
>>    I am doing structural optimization of some compound.But here how to
>> choose smearing and the degauss value for this case is lconfusing me .So
>> can anybody please  suggest me from where i can get about these ?
>>
>> Thank you
>> paresh
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
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>>
>>
>> ------------------------------
>>
>> Message: 3
>> Date: Sat, 10 Nov 2012 13:07:42 +0100
>> From: Alex Smogunov <asmogunov at gmail.com>
>> Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with
>>       LDA+U+J
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>>       <CAHuemf8UX7jsNexHSEwugXP6R=t3dpR46LDhgGngetLaFPgUSg at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Unfortunately, the calculation of forces is not yet implemented
>> with the fully rotational DFT+U+J scheme (lda_plus_u_kind=1).
>> This works of course for a simplified DFT+U scheme of Matteo
>> (lda_plus_u_kind=0). Probably it is not that difficult but
>> I did not look yet ...
>> regards,
>> Alexander
>>
>> 2012/11/10 nuttachai jutong <nuttachai.jutong at gmail.com>
>>
>>> Dear Matteo
>>> Here is my in put file for relaxation. Actually It work if I use only
>>> 'lda_plus_u = .TRUE.' , I mean only LDA+U without J.
>>>
>>>  &control
>>>     calculation='vc-relax'
>>>     restart_mode='from_scratch',
>>>     pseudo_dir =
>>> '/home/ltmp/jutongnu/espresso-5.0/PW/EuO-LDAU_Espresso/Pseudo',
>>>
>>> outdir='/home/ltmp/jutongnu/espresso-5.0/PW/EuO-LDAU_Espresso/Vary_Uf_Fix_all/EuO_Uf_7.1_Jf_0.77_cut70_k8'
>>>     prefix='EuO_Uf_7.1_Jf_0.77_cut70_k8',
>>>     etot_conv_thr= 1.0D-4,
>>>     forc_conv_thr= 1.0D-3,
>>>     wf_collect=.true.
>>>     verbosity = 'high'
>>>  /
>>>  &system
>>>     ibrav=  0, a= 1,
>>>     nat=  2, ntyp= 2,
>>>     ecutwfc = 70.0, ecutrho = 630,
>>>     nspin=2, starting_magnetization(1)=1,
>>>     occupations='smearing', smearing='fd', degauss=0.003,
>>>     nosym  =.FALSE.
>>>     lda_plus_u = .TRUE.,  lda_plus_u_kind= 1,
>>>     Hubbard_U(1)=7.1 , Hubbard_J(1,1)= 0, Hubbard_J(2,1)= 0,
>>> Hubbard_J(3,1)= 0.77,
>>>     Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2,
>>>  /
>>>  &electrons
>>>     conv_thr = 1.0d-10
>>>     mixing_beta = 0.3
>>>     electron_maxstep=1000,
>>>  /
>>> &IONS
>>>  ion_dynamics="bfgs"
>>> /
>>> &CELL
>>> cell_dynamics = 'damp-w',
>>> press = 0.0 ,
>>> /
>>>
>>> ATOMIC_SPECIES
>>>  Eu  151.964  063-Eu-ca-nspd-hanghui.uspp.format.UPF
>>>  O   16       O.pz-rrkjus.UPF
>>> CELL_PARAMETERS (angstroms)
>>>  0.000    2.57195  2.57195
>>>  2.57195  0.000    2.57195
>>>  2.57195  2.57195  0.000
>>> ATOMIC_POSITIONS (angstroms)
>>> Eu   0.00000000    0.00000000    0.00000000   1 1 1
>>> O    2.57195000    2.57195000    2.57195000   1 1 1
>>> K_POINTS automatic
>>> 8 8 8 0 0 0
>>>
>>> Best regard,
>>>  Nuttachai
>>>
>>> >
>>> > Message: 8
>>> > Date: Sat, 10 Nov 2012 04:37:47 -0600
>>> > From: Matteo Cococcioni <matteo at umn.edu>
>>> > Subject: Re: [Pw_forum] Relaxation with LDA+U+J
>>> > To: PWSCF Forum <pw_forum at pwscf.org>
>>> > Message-ID:
>>> >       <
>>> CAMZASgFhmaNmTDTq99ck4X82A_Z1iZUoRLn-ZdQxQB7QfMvyWw at mail.gmail.com>
>>> > Content-Type: text/plain; charset=ISO-8859-1
>>> >
>>> > Dear Nuttachai,
>>> >
>>> > could you please post the entire input you used for this calculation?
>>> >
>>> > from the error message you are getting it seems that you are asking
>>> > for something not yet implemented. However it is difficult to guess
>>> > what that is without seeing your input.
>>> >
>>> > Matteo
>>> >
>>> >
>>> >
>>> > On Fri, Nov 9, 2012 at 8:24 PM, nuttachai jutong
>>> > <nuttachai.jutong at gmail.com> wrote:
>>> >> Dear all,
>>> >>  I have tried to calculate a gemoetry relaxation with LDA+U+J, however
>>> >> I got the error
>>> >> ' Error in routine force_hub (1):
>>> >>       forces in full LDA+U scheme are not yet implemented'
>>> >>
>>> >> I performed calculation the electronics band structure with LDA+U+J,
>>> >> by
>>> QE
>>> >> 5.0.
>>> >> 'lda_plus_u = .TRUE.,  lda_plus_u_kind= 1,'
>>> >>
>>> >> Everything go very well, however I got error when I try to calculate
>>> >> the gemoetry relaxation by
>>> >>
>>> >> 'calculation  = "vc-relax'.
>>> >>
>>> >> and I set
>>> >>
>>> >> &IONS
>>> >>  ion_dynamics="bfgs"
>>> >> /
>>> >> &CELL
>>> >> cell_dynamics = 'damp-w',
>>> >> press = 0.0 ,
>>> >> /
>>> >>
>>> >>  Dose someone please suggest me How do I solve this problem ?
>>> >> Is it a bug ? or I have to set some flag ?
>>> >>
>>> >> Best regard,
>>> >>  Nuttachai
>>> >> _______________________________________________
>>> >> Pw_forum mailing list
>>> >> Pw_forum at pwscf.org
>>> >> http://pwscf.org/mailman/listinfo/pw_forum
>>> >
>>> >
>>> >
>>> > --
>>> > Matteo Cococcioni
>>> > Department of Chemical Engineering and Materials Science,
>>> > University of Minnesota
>>> > 421 Washington Av. SE
>>> > Minneapolis, MN 55455
>>> > Tel. +1 612 624 9056    Fax +1 612 626 7246
>>> >
>>> >
>>> > ------------------------------
>>> >
>>> > _______________________________________________
>>> > Pw_forum mailing list
>>> > Pw_forum at pwscf.org
>>> > http://pwscf.org/mailman/listinfo/pw_forum
>>> >
>>> > End of Pw_forum Digest, Vol 65, Issue 23
>>> > ****************************************
>>> >
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> http://pwscf.org/pipermail/pw_forum/attachments/20121110/6281902b/attachment-0001.html
>>
>>
>> ------------------------------
>>
>> Message: 4
>> Date: Sat, 10 Nov 2012 10:15:54 -0600
>> From: Burak Himmetoglu <himm0013 at umn.edu>
>> Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with
>>       LDA+U+J
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>>       <CAH55yVSNM0tdk0ThAPTfa7e=_j3oSZ4Ay0waiT6jo+nO3TR9+w at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Dear  Nuttachai,
>>
>> Forces work with lda_plus_u_kind=0 (for the simplified dft+u scheme).
>> Previously Hubbard J was not included in the scheme. Recently, I have added
>> Hubbard J for lda_plus_u_kind=0 in the svn version. The forces work for
>> that. You can download the svn version and use forces with dft+u+j in the
>> simplified scheme.
>>
>> Best regards,
>> Burak Himmetoglu
>>
>> On Sat, Nov 10, 2012 at 6:07 AM, Alex Smogunov <asmogunov at gmail.com> wrote:
>>
>>> Unfortunately, the calculation of forces is not yet implemented
>>> with the fully rotational DFT+U+J scheme (lda_plus_u_kind=1).
>>> This works of course for a simplified DFT+U scheme of Matteo
>>> (lda_plus_u_kind=0). Probably it is not that difficult but
>>> I did not look yet ...
>>> regards,
>>> Alexander
>>>
>>> 2012/11/10 nuttachai jutong <nuttachai.jutong at gmail.com>
>>>
>>>> Dear Matteo
>>>> Here is my in put file for relaxation. Actually It work if I use only
>>>> 'lda_plus_u = .TRUE.' , I mean only LDA+U without J.
>>>>
>>>>  &control
>>>>     calculation='vc-relax'
>>>>     restart_mode='from_scratch',
>>>>     pseudo_dir =
>>>> '/home/ltmp/jutongnu/espresso-5.0/PW/EuO-LDAU_Espresso/Pseudo',
>>>>
>>>> outdir='/home/ltmp/jutongnu/espresso-5.0/PW/EuO-LDAU_Espresso/Vary_Uf_Fix_all/EuO_Uf_7.1_Jf_0.77_cut70_k8'
>>>>     prefix='EuO_Uf_7.1_Jf_0.77_cut70_k8',
>>>>     etot_conv_thr= 1.0D-4,
>>>>     forc_conv_thr= 1.0D-3,
>>>>     wf_collect=.true.
>>>>     verbosity = 'high'
>>>>  /
>>>>  &system
>>>>     ibrav=  0, a= 1,
>>>>     nat=  2, ntyp= 2,
>>>>     ecutwfc = 70.0, ecutrho = 630,
>>>>     nspin=2, starting_magnetization(1)=1,
>>>>     occupations='smearing', smearing='fd', degauss=0.003,
>>>>     nosym  =.FALSE.
>>>>     lda_plus_u = .TRUE.,  lda_plus_u_kind= 1,
>>>>     Hubbard_U(1)=7.1 , Hubbard_J(1,1)= 0, Hubbard_J(2,1)= 0,
>>>> Hubbard_J(3,1)= 0.77,
>>>>     Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2,
>>>>  /
>>>>  &electrons
>>>>     conv_thr = 1.0d-10
>>>>     mixing_beta = 0.3
>>>>     electron_maxstep=1000,
>>>>  /
>>>> &IONS
>>>>  ion_dynamics="bfgs"
>>>> /
>>>> &CELL
>>>> cell_dynamics = 'damp-w',
>>>> press = 0.0 ,
>>>> /
>>>>
>>>> ATOMIC_SPECIES
>>>>  Eu  151.964  063-Eu-ca-nspd-hanghui.uspp.format.UPF
>>>>  O   16       O.pz-rrkjus.UPF
>>>> CELL_PARAMETERS (angstroms)
>>>>  0.000    2.57195  2.57195
>>>>  2.57195  0.000    2.57195
>>>>  2.57195  2.57195  0.000
>>>> ATOMIC_POSITIONS (angstroms)
>>>> Eu   0.00000000    0.00000000    0.00000000   1 1 1
>>>> O    2.57195000    2.57195000    2.57195000   1 1 1
>>>> K_POINTS automatic
>>>> 8 8 8 0 0 0
>>>>
>>>> Best regard,
>>>>  Nuttachai
>>>>
>>>> >
>>>> > Message: 8
>>>> > Date: Sat, 10 Nov 2012 04:37:47 -0600
>>>> > From: Matteo Cococcioni <matteo at umn.edu>
>>>> > Subject: Re: [Pw_forum] Relaxation with LDA+U+J
>>>> > To: PWSCF Forum <pw_forum at pwscf.org>
>>>> > Message-ID:
>>>> >       <
>>>> CAMZASgFhmaNmTDTq99ck4X82A_Z1iZUoRLn-ZdQxQB7QfMvyWw at mail.gmail.com>
>>>> > Content-Type: text/plain; charset=ISO-8859-1
>>>> >
>>>> > Dear Nuttachai,
>>>> >
>>>> > could you please post the entire input you used for this calculation?
>>>> >
>>>> > from the error message you are getting it seems that you are asking
>>>> > for something not yet implemented. However it is difficult to guess
>>>> > what that is without seeing your input.
>>>> >
>>>> > Matteo
>>>> >
>>>> >
>>>> >
>>>> > On Fri, Nov 9, 2012 at 8:24 PM, nuttachai jutong
>>>> > <nuttachai.jutong at gmail.com> wrote:
>>>> >> Dear all,
>>>> >>  I have tried to calculate a gemoetry relaxation with LDA+U+J,
>>>> >> however
>>>> >> I got the error
>>>> >> ' Error in routine force_hub (1):
>>>> >>       forces in full LDA+U scheme are not yet implemented'
>>>> >>
>>>> >> I performed calculation the electronics band structure with LDA+U+J,
>>>> by QE
>>>> >> 5.0.
>>>> >> 'lda_plus_u = .TRUE.,  lda_plus_u_kind= 1,'
>>>> >>
>>>> >> Everything go very well, however I got error when I try to calculate
>>>> >> the gemoetry relaxation by
>>>> >>
>>>> >> 'calculation  = "vc-relax'.
>>>> >>
>>>> >> and I set
>>>> >>
>>>> >> &IONS
>>>> >>  ion_dynamics="bfgs"
>>>> >> /
>>>> >> &CELL
>>>> >> cell_dynamics = 'damp-w',
>>>> >> press = 0.0 ,
>>>> >> /
>>>> >>
>>>> >>  Dose someone please suggest me How do I solve this problem ?
>>>> >> Is it a bug ? or I have to set some flag ?
>>>> >>
>>>> >> Best regard,
>>>> >>  Nuttachai
>>>> >> _______________________________________________
>>>> >> Pw_forum mailing list
>>>> >> Pw_forum at pwscf.org
>>>> >> http://pwscf.org/mailman/listinfo/pw_forum
>>>> >
>>>> >
>>>> >
>>>> > --
>>>> > Matteo Cococcioni
>>>> > Department of Chemical Engineering and Materials Science,
>>>> > University of Minnesota
>>>> > 421 Washington Av. SE
>>>> > Minneapolis, MN 55455
>>>> > Tel. +1 612 624 9056    Fax +1 612 626 7246
>>>> >
>>>> >
>>>> > ------------------------------
>>>> >
>>>> > _______________________________________________
>>>> > Pw_forum mailing list
>>>> > Pw_forum at pwscf.org
>>>> > http://pwscf.org/mailman/listinfo/pw_forum
>>>> >
>>>> > End of Pw_forum Digest, Vol 65, Issue 23
>>>> > ****************************************
>>>> >
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Burak Himmetoglu
>> Post-Doctoral Research Associate
>> University of Minnesota MN, USA
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>>
>> ------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>> End of Pw_forum Digest, Vol 65, Issue 24
>> ****************************************
>>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246



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