[Pw_forum] Pw_forum Digest, Vol 96, Issue 26
Kanak Datta
kanakeee08 at gmail.com
Mon Jul 27 15:30:12 CEST 2015
Dear researchers
Thanks for your kind reply and suggestions. I will make the suggested
modifications.
Thanks
Kanak
On Mon, Jul 27, 2015 at 4:00 PM, <pw_forum-request at pwscf.org> wrote:
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>
>
> Today's Topics:
>
> 1. Re: BFGS Relaxation (Lorenzo Paulatto)
> 2. Re: Proper application of LDA+U only on specific orbital of a
> particular atom (Tiana Davide)
> 3. Re: BFGS Relaxation (ashkan shekaari)
> 4. Re: How to calculate inverse participation ratio (IPR) using
> espresso? (Stefano de Gironcoli)
> 5. Re: BFGS Relaxation (Lorenzo Paulatto)
> 6. Re: charge analysis (Jure Varlec)
> 7. Re: BFGS Relaxation (ashkan shekaari)
> 8. Re: BFGS Relaxation (ashkan shekaari)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 26 Jul 2015 10:29:59 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] BFGS Relaxation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1698107.M9CLjNTRp0 at paulaxps>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On Saturday, July 25, 2015 07:28:34 PM Kanak Datta wrote:
> > 1. I just wanted to know whether the cutoff values are ok or
> not.......As I
> > am from EEE background..I have very little knowledge on these things.....
>
> They are problably not, you have to test convergence. You can use the
> initial
> geometry (if it is not completely off) with a single k-point. As you
> pseudos
> are norm-conserving you do not need to set ecutrho: the default value of
> 4*ecutwfc is ok. On the other hand a convergen ecutwfc is going to be
> between
> 40Ry and 120Ry, you'll see. As converged you can take 1mRy/atom, but if you
> want to study other properties you've better check convergence of those
> directly.
>
> > 2. Besides should the van der waals corrections be applied in relaxation
> > part from the beginning?
>
> yes
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115
> 4 place Jussieu 75252 Paris C?dex 05
>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Sun, 26 Jul 2015 14:37:58 +0000
> From: Tiana Davide <davide.tiana at epfl.ch>
> Subject: Re: [Pw_forum] Proper application of LDA+U only on specific
> orbital of a particular atom
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID:
> <DB91592BAE3684499E963FC09FC87E750D542B37 at REXMC.intranet.epfl.ch>
> Content-Type: text/plain; charset="us-ascii"
>
> Simply Define it as a new atom type than apply to that type +U correction
> ________________________________________
> From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf
> of pw_forum-request at pwscf.org [pw_forum-request at pwscf.org]
> Sent: 26 July 2015 12:00
> To: pw_forum at pwscf.org
> Subject: Pw_forum Digest, Vol 96, Issue 25
>
> Send Pw_forum mailing list submissions to
> pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://pwscf.org/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. BFGS Relaxation (Kanak Datta)
> 2. Re: How to calculate orbital coefficient in QE?
> (Giuseppe Mattioli)
> 3. (no subject) (ashkan shekaari)
> 4. Proper application of LDA+U only on specific orbital of a
> particular atom (YousafMasood)
> 5. Is vdw correction implemented in ph.x of QE 5.2 version? (Yin Li)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 25 Jul 2015 19:28:34 +0600
> From: Kanak Datta <kanakeee08 at gmail.com>
> Subject: [Pw_forum] BFGS Relaxation
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAPGf_QHRWTjpqy7hkeQP8MTOJxwRDhtbeAn+a+RH9WGHrnL3xg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear researchers
>
> For BFGS relaxation of bilayer WS2..I have been using the following code...
> &CONTROL
> calculation = 'relax',
> restart_mode = 'from_scratch',
> outdir = 'D:\QuantumEspresso\Quantum ESPRESSO 64-bit
> 5.1.2-mpich2\WS2Bilayer\outdir',
> prefix = 'WS2Bilayer',
> /
> &SYSTEM
> ibrav = 0,
> a = 1.86,
> nat = 6,
> ntyp = 2,
> occupations = 'smearing',
> smearing = 'methfessel-paxton',
> degauss = 0.001,
> nspin=2,
> ecutwfc = 20,
> ecutrho = 160,
> nbnd = 30,
> starting_magnetization=0.6,
> /
>
> &ELECTRONS
> conv_thr = 1.0d-5,
> mixing_mode = 'plain',
> mixing_beta = 0.7,
> diagonalization = 'david',
> diago_full_acc = .true.
> /
> &IONS
> ion_dynamics = 'bfgs',
> pot_extrapolation = 'second_order',
> wfc_extrapolation = 'second_order',
> upscale = 100,
> /
> CELL_PARAMETERS
> 1.5 0.8660254038 0.00000
> 1.5 -0.8660254038 0.00000
> 0.0000 0.00000 15.0
> ATOMIC_SPECIES
> W 183.84 W.pbe-hgh.UPF
> S 32.066 S.pbe-hgh.UPF
> ATOMIC_POSITIONS (angstrom)
> S 0.000000000 0.000000000 5.15
> S 0.000000000 0.000000000 2
> W 1.818653348 0.000000000 3.575
> S 0.000000000 0.000000000 8.6
> S 0.000000000 0.000000000 10.175
> W 1.818653348 0.000000000 11.75
> K_POINTS {automatic}
> 24 24 1 0 0 0
>
>
> 1. I just wanted to know whether the cutoff values are ok or not.......As I
> am from EEE background..I have very little knowledge on these things.....
> 2. Besides should the van der waals corrections be applied in relaxation
> part from the beginning?
>
> Thanks in advance.
>
> Sincerely yours
> kanak
> BUET
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> ------------------------------
>
> Message: 2
> Date: Sat, 25 Jul 2015 16:10:34 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] How to calculate orbital coefficient in QE?
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> 20150725161034.Horde.NuD3mhkwxeD1Dia0I0nGaw1 at webmail.sic.rm.cnr.it>
> Content-Type: text/plain; charset=UTF-8; format=flowed; DelSp=Yes
>
>
> Dear Reza
>
> Please add always your scientific affiliation beside your name to your
> posts to this forum.
>
> Regarding your question, a single Kohn-Sham orbital corresponds to
> each eigenvalue. If you want to know the projection of the KS orbitals
> on the lowdin atomic-centered basis set (i.e., the atomic
> contributions to all the KS orbitals) you should post-process your
> pw.x calculation by using projwfc.x (see the corresponding manual for
> details).
>
> HTH
>
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting reza vatan <rezavatan64 at gmail.com>:
>
> > Dear all,
> >
> > When I run PWSCF for a system, QE just gives me the eigenvalues for each
> k
> > point but not the orbital (or wavefunction) coefficients of those
> > eigenvalues. I used the "wf_collect=.true." in my input file (attached
> > file) but still no wavefuction coefficient. Does anyone here know how I
> can
> > get the coefficients?
> >
> > Thanks in advances.
> >
> > Best,
> > Reza.
>
>
> --
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> ********************************************************
>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> v. Salaria Km 29,300 - C.P. 10
> I 00015 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Sat, 25 Jul 2015 21:40:07 +0430
> From: ashkan shekaari <shekaari at gmail.com>
> Subject: [Pw_forum] (no subject)
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAGchC0vkuZEm6Ee8DVihZ35WbvgGiZ9ScB1h9cvR0Q5kgfB88A at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear users
> For a cp run, how one can tune parameters such as emass , emass cutoff,
> fnosep, fnoseh?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
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> ------------------------------
>
> Message: 4
> Date: Sun, 26 Jul 2015 02:31:20 +0900
> From: YousafMasood <masyousaf1 at unist.ac.kr>
> Subject: [Pw_forum] Proper application of LDA+U only on specific
> orbital of a particular atom
> To: " QE Forum " <pw_forum at pwscf.org>
> Message-ID: <1437845480426.77115.unist at unist.ac.kr>
> Content-Type: text/plain; charset="us-ascii"
>
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> ------------------------------
>
> Message: 5
> Date: Sun, 26 Jul 2015 09:00:18 +0100
> From: "Yin Li" <liyincumt at gmail.com>
> Subject: [Pw_forum] Is vdw correction implemented in ph.x of QE 5.2
> version?
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID: <201507260900180496327 at gmail.com>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear QE developers,
>
> It is an exciting news that QE 5.2 has been released. I wonder whether in
> this new version I can involve vdw-correction in phonon calculation.
> Thank you very much in advance!
>
> Best Regards,
> Yin
>
>
>
> Dr. Yin Li
> Research Associate
> Department of Biophysics,Medical School, University of Pecs,
> No.12 Szigeti Street, Pecs, H-7624, HUNGARY
> Phone: +36-72-535271/36271
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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 96, Issue 25
> ****************************************
>
>
>
> ------------------------------
>
> Message: 3
> Date: Sun, 26 Jul 2015 21:50:20 +0430
> From: ashkan shekaari <shekaari at gmail.com>
> Subject: Re: [Pw_forum] BFGS Relaxation
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
> <CAGchC0sWEFBPGPxyXdobiQmXEkw+Jf6oCn8_n9Q=
> ocUkR29qzg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear kanak
> Ecutwfc is too small. Find the optimal value. Set ecutrho = 5*ecutwfc.
> Set mixing mode local TF because of inhomogenity.
> Set conv thr of order 10^-9set dt= 20
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
> On Jul 25, 2015 5:59 PM, "Kanak Datta" <kanakeee08 at gmail.com> wrote:
>
> > Dear researchers
> >
> > For BFGS relaxation of bilayer WS2..I have been using the following
> code...
> > &CONTROL
> > calculation = 'relax',
> > restart_mode = 'from_scratch',
> > outdir = 'D:\QuantumEspresso\Quantum ESPRESSO 64-bit
> > 5.1.2-mpich2\WS2Bilayer\outdir',
> > prefix = 'WS2Bilayer',
> > /
> > &SYSTEM
> > ibrav = 0,
> > a = 1.86,
> > nat = 6,
> > ntyp = 2,
> > occupations = 'smearing',
> > smearing = 'methfessel-paxton',
> > degauss = 0.001,
> > nspin=2,
> > ecutwfc = 20,
> > ecutrho = 160,
> > nbnd = 30,
> > starting_magnetization=0.6,
> > /
> >
> > &ELECTRONS
> > conv_thr = 1.0d-5,
> > mixing_mode = 'plain',
> > mixing_beta = 0.7,
> > diagonalization = 'david',
> > diago_full_acc = .true.
> > /
> > &IONS
> > ion_dynamics = 'bfgs',
> > pot_extrapolation = 'second_order',
> > wfc_extrapolation = 'second_order',
> > upscale = 100,
> > /
> > CELL_PARAMETERS
> > 1.5 0.8660254038 0.00000
> > 1.5 -0.8660254038 0.00000
> > 0.0000 0.00000 15.0
> > ATOMIC_SPECIES
> > W 183.84 W.pbe-hgh.UPF
> > S 32.066 S.pbe-hgh.UPF
> > ATOMIC_POSITIONS (angstrom)
> > S 0.000000000 0.000000000 5.15
> > S 0.000000000 0.000000000 2
> > W 1.818653348 0.000000000 3.575
> > S 0.000000000 0.000000000 8.6
> > S 0.000000000 0.000000000 10.175
> > W 1.818653348 0.000000000 11.75
> > K_POINTS {automatic}
> > 24 24 1 0 0 0
> >
> >
> > 1. I just wanted to know whether the cutoff values are ok or not.......As
> > I am from EEE background..I have very little knowledge on these
> things.....
> > 2. Besides should the van der waals corrections be applied in relaxation
> > part from the beginning?
> >
> > Thanks in advance.
> >
> > Sincerely yours
> > kanak
> > BUET
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> Message: 4
> Date: Sun, 26 Jul 2015 19:25:25 +0200
> From: Stefano de Gironcoli <degironc at sissa.it>
> Subject: Re: [Pw_forum] How to calculate inverse participation ratio
> (IPR) using espresso?
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <E63CD46C-A218-4FDD-AAA8-54F002EF85EF at sissa.it>
> Content-Type: text/plain; charset=us-ascii
>
> I guess what you may look at is the integral of |psi|^4 over your cell.
> There should be a post-processing tool computing local density of states
> (basically |psi|^2) that could be easily modified for your purpose
>
> stefano
> (sent from my phone)
>
> > On 24 Jul 2015, at 02:12, reza vatan <rezavatan64 at gmail.com> wrote:
> >
> > Dear all,
> >
> > I obtained the DOS plot (the attachment) of a-Si generated by a
> supercell containing 64 atom using QE. For finding mobility edge in my DOS
> plot, I'm willing to calculate the inverse participation ratio of the
> electronic states in the plot as a measure of localization. I'm wondering
> if there is any way to calculate IPR using Espresso output files.
> >
> > Any suggestion would be highly appreciated.
> >
> > Thanks in advance.
> >
> > Best,
> > Reza
> > <dos.png>
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> ------------------------------
>
> Message: 5
> Date: Sun, 26 Jul 2015 22:33:22 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] BFGS Relaxation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <13697678.1KnueQC9tk at paulaxps>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On Sunday, July 26, 2015 09:50:20 PM ashkan shekaari wrote:
> > Dear kanak
> > Ecutwfc is too small. Find the optimal value. Set ecutrho = 5*ecutwfc.
>
> Dear Ashkan,
> this is not the first time that I see you giving this advice. Do you have
> any
> specific reason for choosing a factor 5?
> Kanak only has norm-conserving pseudos, which normally do not require any
> more
> than the default value: ecutrho=4*ecutwfc. Using 5 instead of 4 would
> require
> an interpolation at every scf step, which takes cpu time and memory.
>
> > Set mixing mode local TF because of inhomogenity.
> > Set conv thr of order 10^-9set dt= 20
>
> dt is not used by BFGS
>
> kind regards
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115
> 4 place Jussieu 75252 Paris C?dex 05
>
>
>
>
> ------------------------------
>
> Message: 6
> Date: Mon, 27 Jul 2015 09:17:10 +0200
> From: Jure Varlec <jure.varlec at ki.si>
> Subject: Re: [Pw_forum] charge analysis
> To: <pw_forum at pwscf.org>
> Message-ID: <20150727091710.4d8c5542 at ki.si>
> Content-Type: text/plain; charset="US-ASCII"
>
> Dear Raj kamal,
>
> In order to calculate Bader charges, you need to do three steps:
>
> - Do an scf calculation using pw.x.
> - Use pp.x to extract the charge density and put it into a CUBE file.
> Use the same prefix and outdir as for pw.x and use iflag = 3 and
> output_format = 6 to generate the CUBE file.
> - Use the program linked below to compute Bader or Vornoi charges.
>
> http://theory.cm.utexas.edu/henkelman/code/bader/
>
> Regards,
>
> Jure Varlec
> National Institute of Chemistry
> Ljubljana
>
>
> On Sat, 25 Jul 2015 06:18:51 +0530
> Raj kamal <rajkamalloyola at gmail.com> wrote:
>
> > dear QE experts,
> > i need to calculate badar charge or charge
> > analysis calculation for my lithium intercalated graphene system .i
> > tried lot to learn about this i couldnt much info .kindly please
> > anyone send me clear description of input and output of any system of
> > charge analysis.thanks in advance.
> >
>
>
>
> ------------------------------
>
> Message: 7
> Date: Mon, 27 Jul 2015 11:56:36 +0430
> From: ashkan shekaari <shekaari at gmail.com>
> Subject: Re: [Pw_forum] BFGS Relaxation
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAGchC0sYtBh-bxSu26U8twydcWsL6HFcXUCd17gYKAxCRKVmeg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Lorenzo
> dt only works in cp MD .
> Thanks so much for your attention.
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
> On Jul 27, 2015 1:04 AM, "Lorenzo Paulatto" <
> lorenzo.paulatto at impmc.upmc.fr>
> wrote:
>
> > On Sunday, July 26, 2015 09:50:20 PM ashkan shekaari wrote:
> > > Dear kanak
> > > Ecutwfc is too small. Find the optimal value. Set ecutrho = 5*ecutwfc.
> >
> > Dear Ashkan,
> > this is not the first time that I see you giving this advice. Do you have
> > any
> > specific reason for choosing a factor 5?
> > Kanak only has norm-conserving pseudos, which normally do not require any
> > more
> > than the default value: ecutrho=4*ecutwfc. Using 5 instead of 4 would
> > require
> > an interpolation at every scf step, which takes cpu time and memory.
> >
> > > Set mixing mode local TF because of inhomogenity.
> > > Set conv thr of order 10^-9set dt= 20
> >
> > dt is not used by BFGS
> >
> > kind regards
> >
> > --
> > Dr. Lorenzo Paulatto
> > IdR @ IMPMC -- CNRS & Universit? Paris 6
> > +33 (0)1 44 275 084 / skype: paulatz
> > http://www.impmc.upmc.fr/~paulatto/
> > 23-24/4?16 Bo?te courrier 115
> > 4 place Jussieu 75252 Paris C?dex 05
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> Message: 8
> Date: Mon, 27 Jul 2015 12:04:48 +0430
> From: ashkan shekaari <shekaari at gmail.com>
> Subject: Re: [Pw_forum] BFGS Relaxation
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAGchC0uxYmxvc8LJQka9d7rpnKJEVOGAvO3u8-bruVhJZHipuQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear kanak
> Another thing
> Set vdw_corr='grimme-d2'
> In &system card to consider van deer Waals interaction between layers. It
> works nice.
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
> On Jul 25, 2015 5:59 PM, "Kanak Datta" <kanakeee08 at gmail.com> wrote:
>
> > Dear researchers
> >
> > For BFGS relaxation of bilayer WS2..I have been using the following
> code...
> > &CONTROL
> > calculation = 'relax',
> > restart_mode = 'from_scratch',
> > outdir = 'D:\QuantumEspresso\Quantum ESPRESSO 64-bit
> > 5.1.2-mpich2\WS2Bilayer\outdir',
> > prefix = 'WS2Bilayer',
> > /
> > &SYSTEM
> > ibrav = 0,
> > a = 1.86,
> > nat = 6,
> > ntyp = 2,
> > occupations = 'smearing',
> > smearing = 'methfessel-paxton',
> > degauss = 0.001,
> > nspin=2,
> > ecutwfc = 20,
> > ecutrho = 160,
> > nbnd = 30,
> > starting_magnetization=0.6,
> > /
> >
> > &ELECTRONS
> > conv_thr = 1.0d-5,
> > mixing_mode = 'plain',
> > mixing_beta = 0.7,
> > diagonalization = 'david',
> > diago_full_acc = .true.
> > /
> > &IONS
> > ion_dynamics = 'bfgs',
> > pot_extrapolation = 'second_order',
> > wfc_extrapolation = 'second_order',
> > upscale = 100,
> > /
> > CELL_PARAMETERS
> > 1.5 0.8660254038 0.00000
> > 1.5 -0.8660254038 0.00000
> > 0.0000 0.00000 15.0
> > ATOMIC_SPECIES
> > W 183.84 W.pbe-hgh.UPF
> > S 32.066 S.pbe-hgh.UPF
> > ATOMIC_POSITIONS (angstrom)
> > S 0.000000000 0.000000000 5.15
> > S 0.000000000 0.000000000 2
> > W 1.818653348 0.000000000 3.575
> > S 0.000000000 0.000000000 8.6
> > S 0.000000000 0.000000000 10.175
> > W 1.818653348 0.000000000 11.75
> > K_POINTS {automatic}
> > 24 24 1 0 0 0
> >
> >
> > 1. I just wanted to know whether the cutoff values are ok or not.......As
> > I am from EEE background..I have very little knowledge on these
> things.....
> > 2. Besides should the van der waals corrections be applied in relaxation
> > part from the beginning?
> >
> > Thanks in advance.
> >
> > Sincerely yours
> > kanak
> > BUET
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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