[Pw_forum] Pw_forum Digest, Vol 43, Issue 37
Bongani Ngwenya
bongani.ngwenya at gmail.com
Fri Jan 21 10:04:50 CET 2011
I can see that you need to put Mn once in your ATOMIC SPECIES and use Mn
twice to indicate ATOMIC POSITIONS than using Mn1 and Mn2.
On Fri, Jan 21, 2011 at 10:34 AM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: a question about MnSe (jia chen)
> 2. Re: a question about MnSe (Lorenzo Paulatto)
> 3. Re: a question about MnSe (mohnish pandey)
> 4. Re: a question about MnSe (Prasenjit Ghosh)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 20 Jan 2011 13:37:16 -0500
> From: jia chen <jiachen at princeton.edu>
> Subject: Re: [Pw_forum] a question about MnSe
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1 at mail.gmail.com<AANLkTinL%2BiV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1 at mail.gmail.com>
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear All,
>
> I also have a question about vc-relax. How do you know if your cutoff is
> large enough to overcome Pulay stress, or you can do something else to get
> rid of it in you calculations. Thanks.
>
> Best Wishes
> jia
>
> On Wed, Jan 19, 2011 at 11:57 AM, mohnish pandey <mohnish.iitk at gmail.com
> >wrote:
>
> > Dear QE users,
> > I am trying to do bulk calculations for MnSe
> in
> > rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
> > structure but after checking convergence I am finding "rocksalt"
> structure
> > to be energetically higher than wurtzite structure. I am pasting my
> segments
> > of input and output files. Can anybody please help me in figuring out the
> > problem.
> >
> > *INPUT FOR ROCKSALT*
> >
> > &control
> > calculation = 'vc-relax'
> > restart_mode='restart',
> > wf_collect = .true.
> > prefix='mnse',
> > pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',
> > outdir='/home/mohnish/mnse-rocksalt-bulk',
> > tprnfor = .true.,
> > tstress=.true.
> > /
> > &system
> > ibrav= 0, celldm(1)= 10.3026, nat= 4, ntyp= 3,
> > ecutwfc = 40.0, ecutrho = 320.0,
> > occupations='smearing', smearing='gauss', degauss=0.01,
> > nspin=2,
> > starting_magnetization(1)= 0.0,
> > starting_magnetization(2)= 0.5,
> > starting_magnetization(3)=-0.5,
> > /
> > &electrons
> > diagonalization='david'
> > mixing_mode = 'plain'
> > mixing_beta = 0.4
> > conv_thr = 1.0d-8
> > startingpot = 'file'
> > startingwfc = 'file'
> > /
> > &IONS
> > ion_dynamics='bfgs'
> > trust_radius_max = 0.40
> > trust_radius_ini = 0.20
> > /
> > &CELL
> > cell_dynamics='bfgs',
> > /
> > ATOMIC_SPECIES
> > Se 78.960 Se.pbe-van.UPF
> > Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> > Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> > CELL_PARAMETERS
> > 0.50 0.50 1.00
> > 0.50 1.00 0.50
> > 1.00 0.50 0.50
> > ATOMIC_POSITIONS {crystal}
> > Se 0.25 0.25 0.25
> > Se 0.75 0.75 0.75
> > Mn1 0.0 0.0 0.0
> > Mn2 0.5 0.5 0.5
> > K_POINTS {automatic}
> > 6 6 6 0 0 0
> >
> > *OUTPUT FOR ROCKSALT*
> >
> > bfgs converged in 8 scf cycles and 4 bfgs steps
> > (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
> >
> > End of BFGS Geometry Optimization
> >
> > Final enthalpy = -464.4688263706 Ry
> > Begin final coordinates
> > new unit-cell volume = 533.55466 a.u.^3 ( 79.06464 Ang^3 )
> >
> > CELL_PARAMETERS (alat= 10.30260000)
> > 0.494008772 0.494008772 0.990589056
> > 0.494008772 0.990589056 0.494008772
> > 0.990589056 0.494008772 0.494008772
> >
> > ATOMIC_POSITIONS (crystal)
> > Se 0.249999854 0.249999854 0.249999854
> > Se 0.750000146 0.750000146 0.750000146
> > Mn1 0.000000000 0.000000000 0.000000000
> > Mn2 0.500000000 0.500000000 0.500000000
> > End final coordinates
> >
> > *INPUT FOR WURTZITE*
> >
> > &control
> > calculation = 'vc-relax',
> > restart_mode='restart',
> > verbosity = 'high'
> > wf_collect = .true.
> > outdir='/home/mohnish/mnse-wurtzite-bulk',
> > pseudo_dir='/home/mohnish/mnse-wurtzite-bulk'
> > prefix='mnse',
> > tstress = .true.,
> > tprnfor = .true.,
> > /
> > &system
> > ibrav= 4, a = 4.178, c = 6.783,nat= 4, ntyp= 3,
> > ecutwfc =
> > 40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian',
> > nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)=
> > -0.5,
> > /
> > &electrons
> > diagonalization='david'
> > mixing_mode = 'plain'
> > mixing_beta = 0.4
> > conv_thr = 1.0d-8
> > startingpot = 'file'
> > startingwfc = 'file'
> > /
> > &IONS
> > ion_dynamics='bfgs'
> > trust_radius_max = 0.40
> > trust_radius_ini = 0.20
> > /
> > &CELL
> > cell_dynamics='bfgs',
> > /
> > ATOMIC_SPECIES
> > Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> > Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> > Se 78.960 Se.pbe-van.UPF
> > ATOMIC_POSITIONS (crystal)
> > Mn1 0.000000000 0.000000000000 0.000000000
> > Mn2 0.333333333 0.666666666667 0.500000000
> > Se 0.000000000 0.000000000000 0.345000000
> > Se 0.333333333 0.666666666667 0.845000000
> > K_POINTS (automatic)
> > 6 6 4 0 0 0
> >
> > *OUTPUT FOR WURTZITE*
> >
> > End of BFGS Geometry Optimization
> >
> > Final enthalpy = -464.4799667612 Ry
> > Begin final coordinates
> > new unit-cell volume = 681.36082 a.u.^3 ( 100.96726 Ang^3 )
> >
> > CELL_PARAMETERS (alat= 7.89527578)
> > 1.001414763 0.000000000 0.000000000
> > -0.500707382 0.867250625 0.000000000
> > 0.000000000 0.000000000 1.594103933
> >
> > ATOMIC_POSITIONS (crystal)
> > Mn1 0.000000000 0.000000000 -0.014999731
> > Mn2 0.333333333 0.666666667 0.485592670
> > Se 0.000000000 0.000000000 0.359333481
> > Se 0.333333333 0.666666667 0.860073579
> > End final coordinates
> >
> >
> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -----------------------------------------------------------------
> > Mohnish Pandey
> > Y6927262,5th Year dual degree student,
> > Department of Chemical Engineering,
> > IIT KANPUR, UP, INDIA
> > -----------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
> --
> Jia Chen
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> ------------------------------
>
> Message: 2
> Date: Fri, 21 Jan 2011 08:10:41 +0100
> From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] a question about MnSe
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID: <op.vpncv1mm5jfbqb at paulax>
> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
>
> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> <jiachen at princeton.edu> ha scritto:
> > I also have a question about vc-relax. How do you know if your cutoff is
> > large enough to overcome Pulay stress, or you can do something else to
> > get
> > rid of it in you calculations. Thanks.
>
> The vc-relax algorithm keeps number of plane waves constant (i.e. it
> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
>
> best regards
>
>
> --
> Lorenzo Paulatto
> post-doc @ IMPMC/UPMC - Universit? Paris 6
> phone: +33 (0)1 44 27 74 89
> www: http://www-int.impmc.upmc.fr/~paulatto/
>
> previously (take note of the change!):
> phd student @ SISSA & DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www: http://people.sissa.it/~paulatto/
>
>
> ------------------------------
>
> Message: 3
> Date: Fri, 21 Jan 2011 13:00:16 +0530
> From: mohnish pandey <mohnish.iitk at gmail.com>
> Subject: Re: [Pw_forum] a question about MnSe
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Lorenzo !
> Can you give me a direction for my question about
> MnSe. I am really struck in it...
>
> On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto <
> lorenzo.paulatto at impmc.upmc.fr> wrote:
>
> > In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> > <jiachen at princeton.edu> ha scritto:
> > > I also have a question about vc-relax. How do you know if your cutoff
> is
> > > large enough to overcome Pulay stress, or you can do something else to
> > > get
> > > rid of it in you calculations. Thanks.
> >
> > The vc-relax algorithm keeps number of plane waves constant (i.e. it
> > changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
> >
> > best regards
> >
> >
> > --
> > Lorenzo Paulatto
> > post-doc @ IMPMC/UPMC - Universit? Paris 6
> > phone: +33 (0)1 44 27 74 89
> > www: http://www-int.impmc.upmc.fr/~paulatto/
> >
> > previously (take note of the change!):
> > phd student @ SISSA & DEMOCRITOS (Trieste)
> > phone: +39 040 3787 511
> > www: http://people.sissa.it/~paulatto/
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
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> ------------------------------
>
> Message: 4
> Date: Fri, 21 Jan 2011 13:44:05 +0530
> From: Prasenjit Ghosh <prasenjit.jnc at gmail.com>
> Subject: Re: [Pw_forum] a question about MnSe
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3 at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Dear Mohnish,
>
> One thing you may try to do is to change the value of starting
> magnetization and redo the calculation.
> Sometimes in case of magnetic systems (at least those which are
> ferromagnetic), the code gets stuck into some local minima. Starting
> from a different point might help you to reach the correct ground
> state.
>
> Prasenjit
>
> On 21 January 2011 13:00, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> > Dear Lorenzo !
> > ?? ? ? ? ? ? ? ? ? ? ? ?Can you give me a direction for my question about
> > MnSe. I am really struck in it...
> >
> > On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto
> > <lorenzo.paulatto at impmc.upmc.fr> wrote:
> >>
> >> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> >> <jiachen at princeton.edu> ha scritto:
> >> > I also have a question about vc-relax. How do you know if your cutoff
> is
> >> > large enough to overcome Pulay stress, or you can do something else to
> >> > get
> >> > rid of it in you calculations. Thanks.
> >>
> >> The vc-relax algorithm keeps number of plane waves constant (i.e. it
> >> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
> >>
> >> best regards
> >>
> >>
> >> --
> >> Lorenzo Paulatto
> >> post-doc @ IMPMC/UPMC - Universit? Paris 6
> >> phone: +33 (0)1 44 27 74 89
> >> www: ? http://www-int.impmc.upmc.fr/~paulatto/
> >>
> >> previously (take note of the change!):
> >> phd student @ SISSA ?& ?DEMOCRITOS (Trieste)
> >> phone: +39 040 3787 511
> >> www: ? http://people.sissa.it/~paulatto/
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -----------------------------------------------------------------
> > Mohnish Pandey
> > Y6927262,5th Year dual degree student,
> > Department of Chemical Engineering,
> > IIT KANPUR, UP, INDIA
> > -----------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
>
> --
> PRASENJIT GHOSH,
> Assistant Professor,
> IISER Pune,
> First floor, Central Tower, Sai Trinity Building
> Garware Circle, Sutarwadi, Pashan
> Pune, Maharashtra 411021, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
>
>
> ------------------------------
>
> _______________________________________________
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>
> End of Pw_forum Digest, Vol 43, Issue 37
> ****************************************
>
--
Bongani Ngwenya
Cell: 0027 84 429 5399
Office: 0027 12 420 3114
Fax: 0027 86 517 6293
bongani.ngwenya at gmail.com
mabotho at yahoo.co.uk
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