[Pw_forum] Local magnetic moment
Padmaja Patnaik
padmaja_patnaik at yahoo.co.uk
Mon Aug 23 11:51:24 CEST 2010
Thanks Duy.
That means if i want to plot the magnetic moments of those with a -ve sign i can take them as positive values and plot. Am i right?
Regards
Padmaja Patnaik
Research Scholar
Dept of Physics
IIT Bombay
Mumbai, India
--- On Mon, 23/8/10, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:
-----------------------------
Message: 3
Date: Sun, 22 Aug 2010 14:16:21 -0400
From: Duy Le <ttduyle at gmail.com>
Subject: Re: [Pw_forum] Local magnetic moment
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<AANLkTi=o=SHb_dv1zYZJ=aja6VDpt=Rchcw6eom0=Uzk at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
If an electron has negative Sz, its magnetic moment would be negative. Sz of
majority spin electrons in your system is negative.
Just flip the molecule (system) 180o (change direction of z coordinate) you
will get positive magnetic moments (but you don't have to).
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
On Sun, Aug 22, 2010 at 2:02 PM, Padmaja Patnaik <
padmaja_patnaik at yahoo.co.uk> wrote:
> Dear all
> I have a doubt in the value obtained for local magnetic moment of the
> atoms. The pdos.out file, towards its end shows the value of polarization on
> each atom of the sample which gives us the value of local magnetic moment of
> each atom. Many of these values are found to be negative in my calculations.
> What does it mean? How can a magnetic moment value be negative?
>
>
> Regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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Message: 4
Date: Sun, 22 Aug 2010 17:10:02 -0400
From: Guda Karthik <karthik.guda at gmail.com>
Subject: [Pw_forum] error while running in diff versions with the same
input file
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<AANLkTinD85qRefKu4WBJNmZxSN+pNGk=6B7m8uzrz-=1 at mail.gmail.com>
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Hi,
I am trying to run the following input file in *version 4.1.2 *as well
as *version 4.2.1*. While running version 4.1.2, I get the error *reading
namelist cell #error* but in 4.2.1 I get no error. Please help. Are there
any changes in the input format?
Input file:
&CONTROL
calculation = "vc-relax",
dt = 30.D0,
tstress = TRUE,
forc_conv_thr = 2.0D-4,
pseudo_dir =
"/scratch/scratch95/k/kgudavis/PATH/quantumespresso/espresso-4.2.1/pseudo",
outdir =
"/scratch/scratch95/k/kgudavis/PATH/quantumespresso/B2/tmp19",
/
&SYSTEM
ibrav = 0,
nat = 4,
ntyp = 2,
ecutwfc = 80.D0,
occupations = "smearing",
smearing = "methfessel-paxton",
degauss = 0.05D0,
ecutrho = 800.D0,
nbnd = 30,
/
&ELECTRONS
conv_thr = 1.D-10,
mixing_beta = 0.3D0,
/
&IONS
bfgs_ndim = 3,
/
&CELL
cell_dofree = xyz,
/
ATOMIC_SPECIES
Ti 47.9D0 Ti.pbe-sp-van_ak.UPF
Ni 58.7D0 Ni.pbe-nd-rrkjus.UPF
CELL_PARAMETERS
5.688090737 0.000000000 0.000000000
0.000000000 8.044175065 0.000000000
0.000000000 0.000000000 8.044175065
ATOMIC_POSITIONS { crystal }
Ti 0.0000000000 0.0000000000 0.0000000000
Ni 0.5000000000 0.0000000000 0.5000000000
Ti 0.0000000000 0.5000000000 0.5000000000
Ni 0.5000000000 0.5000000000 0.0000000000
K_POINTS automatic
14 10 10 0 0 0
>
regards,
--
Karthik Guda
Graduate Student
Materials Engineering
Purdue University
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Message: 5
Date: Sun, 22 Aug 2010 16:46:48 -0500
From: Han Hsu <hsuhan at umn.edu>
Subject: Re: [Pw_forum] error while running in diff versions with the
same input file
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<AANLkTinMtKGoq=Qn9Sb0sf8aWbjAgAWEnYh=rE9A1xck at mail.gmail.com>
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you might want to try
cell_dofree= 'xyz'
instead of
cell_dofree= xyz
Han
On Sun, Aug 22, 2010 at 4:10 PM, Guda Karthik <karthik.guda at gmail.com>wrote:
> Hi,
>
> I am trying to run the following input file in *version 4.1.2 *as well
> as *version 4.2.1*. While running version 4.1.2, I get the error *reading
> namelist cell #error* but in 4.2.1 I get no error. Please help. Are there
> any changes in the input format?
>
> Input file:
>
>
> &CELL
> cell_dofree = xyz,
> /
>
> regards,
>
> --
> Karthik Guda
> Graduate Student
> Materials Engineering
> Purdue University
>
>
>
--
*************************************************************************
Han Hsu, Ph.D.
Postdoctoral Associate
Department of Chemical Engineering & Materials Science
University of Minnesota
http://www.cems.umn.edu/~hsuhan <http://www.cems.umn.edu/%7Ehsuhan>
*************************************************************************
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Message: 6
Date: Mon, 23 Aug 2010 02:22:37 -0400
From: Guda Karthik <karthik.guda at gmail.com>
Subject: Re: [Pw_forum] ambiguous results with vc-relax
To: PWSCF Forum <pw_forum at pwscf.org>, Stefano de Gironcoli
<degironc at sissa.it>
Message-ID:
<AANLkTi=7xkG4=FH5C8yL0iAJ0h4rUBz-p_Op1Bg2Lfv8 at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
Hi,
The total energy doesn't converge till 80 Ryd of ecutwfc. I am using Ni
and Ti USPPs (Ti.pbe-sp-van_ak.UPF, Ni.pbe-nd-rrkjus.UPF). My calculations
become very slow while using such a large kinetic energy cutoff. am I doing
something wrong here?
regards,
Karthik
On Tue, Aug 17, 2010 at 4:46 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:
> please note that the two outputs that you submitted ARE NOT examples of
> vc-relaxation but of structural relaxation of the internal coordinates
> only. Your question is anyway legittimate...
> Are you sure to have converged the total energy of your system with
> respect to cutoff to a sufficient level ?
> when comparing different volumes one is using different basis sets in
> the two cases. If convergence w.r.t. cutoff is not sufficient this can
> lead to sudden decreases of the energy when increasing the volume.
>
> stefano
> SISSA and DEMOCRITOS
>
> Guda Karthik wrote:
> > Hi,
> >
> > Here are the input and output files.
> >
> > b19_Acklatpos_new.* - original structure
> >
> > b19_pwscf.* - scf calculation with a structure obtained after
> vc-relax
> >
> > Please have a look if they are of help.
> >
> > regards,
> > Karthik
> >
> > On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi <giannozz at democritos.it
> >wrote:
> >
> >
> >> On Aug 4, 2010, at 4:41 , Guda Karthik wrote:
> >>
> >>
> >>> I am trying to relax an orthorhombic structure using vc-relax
> >>> (celldofree - xyz). I start with a structure which is at a Pressure
> >>> of -20.5 Kbar and at the end of the vc-relax I get a structure
> >>> which is at a pressure of -0.21 Kbar. Surprisingly, the structure
> >>> at pressure closer to zero is higher in energy than the original
> >>> structure by 8 * 10^-4 eV/formula unit. All the symmetry elements
> >>> have been conserved during relaxation and the initial and final
> >>> structures are the same. I am not able to make sense of this
> >>> result. I observe this inconsistency in my B2 structure as well.
> >>> Please help regarding this.
> >>>
> >> hard to help without input and output
> >>
> >> P.
> >> ---
> >> Paolo Giannozzi, Dept of Physics, University of Udine
> >> via delle Scienze 208, 33100 Udine, Italy
> >> Phone +39-0432-558216, fax +39-0432-558222
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >>
> >
> >
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
--
Karthik Guda
Graduate Student
Materials Engineering
Purdue University
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Message: 7
Date: Mon, 23 Aug 2010 02:30:01 -0400
From: Guda Karthik <karthik.guda at gmail.com>
Subject: Re: [Pw_forum] error while running in diff versions with the
same input file
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<AANLkTinvnA2cpPGsohikBk_0xBi_-USUw07+hJ26vLFN at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
Thank you very much. Its working now.
On Sun, Aug 22, 2010 at 5:46 PM, Han Hsu <hsuhan at umn.edu> wrote:
> you might want to try
>
> cell_dofree= 'xyz'
>
> instead of
>
> cell_dofree= xyz
>
> Han
>
> On Sun, Aug 22, 2010 at 4:10 PM, Guda Karthik <karthik.guda at gmail.com>wrote:
>
>> Hi,
>>
>> I am trying to run the following input file in *version 4.1.2 *as
>> well as *version 4.2.1*. While running version 4.1.2, I get the error *reading
>> namelist cell #error* but in 4.2.1 I get no error. Please help. Are there
>> any changes in the input format?
>>
>> Input file:
>>
>>
>> &CELL
>> cell_dofree = xyz,
>>
>> /
>>
>> regards,
>>
>> --
>> Karthik Guda
>> Graduate Student
>> Materials Engineering
>> Purdue University
>>
>>
>>
>
>
> --
> *************************************************************************
> Han Hsu, Ph.D.
> Postdoctoral Associate
> Department of Chemical Engineering & Materials Science
> University of Minnesota
> http://www.cems.umn.edu/~hsuhan <http://www.cems.umn.edu/%7Ehsuhan>
> *************************************************************************
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Karthik Guda
Graduate Student
Materials Engineering
Purdue University
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