[Pw_forum] Pw_forum Digest, Vol 95, Issue 11
Yusuf Zuntu
yzunt at yahoo.com
Mon Jun 15 10:56:02 CEST 2015
Topic:
total magnetization and absolute
magnetization quenched.
Dear Quantum Espresso users,
Can some one bail me out of this problem. In trying to repeat some calculations of this article "http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.197207", an unexpected magnetic behavior manifest between relax and scf calculations. Below are the details of the output:
Relax calculation
the Fermi energy is -3.1983 ev
! total energy = -158.20644301 Ry
Harris-Foulkes estimate = -158.20644301 Ry
estimated scf accuracy < 3.5E-09 Ry
total all-electron energy = -633.159253 Ry
The total energy is the sum of the following terms:
one-electron contribution = -664.83395884 Ry
hartree contribution = 338.58658021 Ry
xc contribution = -32.69935803 Ry
ewald contribution = 252.19023776 Ry
one-center paw contrib. = -51.45032393 Ry
smearing contrib. (-TS) = 0.00037981 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.08 Bohr mag/cell
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 3.821E-04 3.015E-04
atom 1 type 1 force = -0.00036461 -0.00034233 0.00000075
atom 2 type 1 force = -0.00062903 0.00015488 0.00000019
atom 3 type 2 force = -0.00013486 0.00026628 -0.00000034
atom 4 type 1 force = 0.00046437 -0.00072125 -0.00000023
atom 5 type 2 force = 0.00015269 -0.00004785 -0.00000012
atom 6 type 1 force = 0.00025566 0.00039710 -0.00000008
atom 7 type 2 force = 0.00025578 0.00029316 -0.00000017
Total force = 0.001377 Total SCF correction = 0.000117
entering subroutine stress ...
negative rho (up, down): 3.821E-04 3.015E-04
total stress (Ry/bohr**3) (kbar) P= -1.16
-0.00001005 0.00000007 -0.00000000 -1.48 0.01 -0.00
0.00000007 -0.00001037 0.00000000 0.01 -1.53 0.00
-0.00000000 0.00000000 -0.00000322 -0.00 0.00 -0.47
bfgs converged in 7 scf cycles and 6 bfgs steps
(criteria: energy < 1.0E-04, force < 1.0E-03)
End of BFGS Geometry Optimization
Final energy = -158.2064430134 Ry
Begin final coordinates
ATOMIC_POSITIONS (angstrom)
C 0.000169362 -0.049027525 2.000001268
C 1.246828369 0.669477960 2.000001487
N 2.420687939 0.008258827 1.999996634
C 3.593997961 0.670979132 2.000002839
N 3.579281825 2.018019377 1.999998410
C 2.419168269 2.703396539 2.000003594
N 1.259866274 2.016895690 1.999995769
End final coordinates.
SCF calculation:
the Fermi energy is -3.3467 ev
! total energy = -110.83170176 Ry
Harris-Foulkes estimate = -110.83170172 Ry
estimated scf accuracy < 0.00000008 Ry
The total energy is the sum of the following terms:
one-electron contribution = -665.86218544 Ry
hartree contribution = 338.49928445 Ry
xc contribution = -35.54208467 Ry
ewald contribution = 252.07341919 Ry
smearing contrib. (-TS) = -0.00013530 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 14 iterations.
Input files for relax and scf attached.
Yusuf Zuntu
Postgraduate Student
Universiti Sains Malaysia
--------------------------------------------
On Fri, 6/12/15, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:
Subject: Pw_forum Digest, Vol 95, Issue 11
To: pw_forum at pwscf.org
Date: Friday, June 12, 2015, 6:00 PM
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When replying, please edit your Subject line so it is more
specific
than "Re: Contents of Pw_forum digest..."
Today's Topics:
1. Re: total magnetization and absolute
magnetization (Elham)
2. Re: total magnetization and absolute
magnetization
(Arles V. Gil Rebaza)
3. looking for optimal k-point sampling
specific to monoclinic
cells (Manuel P?rez Jigato)
4. spin polarization (Tayebeh Roohande)
5. Re: PLUMED and Quantum-ESPRESSO (Paolo
Giannozzi)
6. Re: spin polarization (Mostafa
Youssef)
----------------------------------------------------------------------
Message: 1
Date: Thu, 11 Jun 2015 14:49:51 +0430
From: Elham <e.chemistry83 at gmail.com>
Subject: Re: [Pw_forum] total magnetization and absolute
magnetization
To: pw_forum at pwscf.org
Message-ID:
<CAMCFADR0a7v2u8UmtmnwLkR0on_mYkWjHO+cCBoCYe01aO80LA at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Rebaza
Thanks so much
I changed the smearing tag to "mv" or "mp" and didn't see
changed result
and so I use "smearing tag= fd" job not
converged.
yes my system is metal I increase degauss to 0.005 result
don't changed in
addition (-TS) is increased.
I change starting magnetization for atoms in input for all
atoms and
obtain different total magnetization and absolute
magnetization.
which of them is true?I confuse in the spin polarized
calculation
total magnetization=0 and absolute
magnetization=1.44
This is false ?
I attach files.
Thanks so much
Best Regards
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------------------------------
Message: 2
Date: Thu, 11 Jun 2015 08:29:15 -0300
From: "Arles V. Gil Rebaza" <arvifis at gmail.com>
Subject: Re: [Pw_forum] total magnetization and absolute
magnetization
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CABEdBFMJ-qUmpQjS9VQuNnmXzqM82_VXWxDr7TrCGeopv3xubg at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Elham, the smearing contribution (-TS) not exactly must
be zero, at
least in metallic systems. If your system hace C, Fe, N and
O atoms. I
think that starting_magnetizacion = 0 1 0 0 is the correct
configuration,
because only Fe atoms have magnetic behavior, what is the
magnetic moment
per atom.?. So, do you expect some value of the total
magnetization.?
could you provide me your whole input file, please.
Best
PhD. Arles V. Gil Rebaza
Instituto de F?sica La Plata
La Plata - Argentina
2015-06-11 7:19 GMT-03:00 Elham <e.chemistry83 at gmail.com>:
> Dear Rebaza
> Thanks so much
>
> I changed the smearing tag to "mv" or "mp" and didn't
see changed result
> and so I use "smearing tag= fd" job not
converged.
>
> yes my system is metal I increase degauss to
0.005 result don't changed
> in addition (-TS) is increased.
>
> I change starting magnetization for atoms in input for
all atoms and
> obtain different total magnetization and absolute
magnetization.
> which of them is true?I confuse in the spin polarized
calculation
>
> total magnetization=0 and absolute
magnetization=1.44
>
> This is false ?
> I attach files.
>
> Thanks so much
>
> Best Regards
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
###---------> Arles
V. <---------###
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Message: 3
Date: Thu, 11 Jun 2015 15:39:37 +0200
From: Manuel P?rez Jigato <manuel.perez at list.lu>
Subject: [Pw_forum] looking for optimal k-point sampling
specific to
monoclinic cells
To: "PWSCF Forum" <pw_forum at pwscf.org>
Message-ID:
<OF8B1EAA47.37DC3D11-ONC1257E61.004A5309-C1257E61.004B1F48 at list.lu>
Content-Type: text/plain; charset="iso-8859-1"
hello
I would like to locate a good reference/thesis etc with a
description of
k-point sampling appropriate/specific to
monoclinic cells, if that exists at all. In case there
exists any rule of
thumb, general knowledge etc, I would appreciate that
After looking into the literature, I cannot really say there
is anything
specific, ie everything is too general as to identify a
good
strategy to choose your k-point set
After some experimenting, it seems to me it would be really
cumbersome to
determine an optimal/converged set of k-points, for
instance,
whether using shifted Monkhorst-Pack sets with even
parameters or
gamma-point centred odd numbers?
thanks in advance
Manuel
Dr Manuel P?rez Jigato, Charg? de Recherche
Luxembourg Institute of Science and Technology (LIST)
Materials Research and Technology (MRT)
41 rue du Brill
L-4422 BELVAUX
Grand-Duch? de Luxembourg
Tel (+352) 47 02 61 - 584
Fax (+352) 47 02 64
e-mail manuel.perez at list.lu
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Message: 4
Date: Thu, 11 Jun 2015 20:47:23 +0430
From: Tayebeh Roohande <t.roohande at gmail.com>
Subject: [Pw_forum] spin polarization
To: pw_forum at pwscf.org
Message-ID:
<CAObL156=6E7r7V5CcKPs7sfiVMFnpPtzOncuiCwKm0AuBbRO=Q at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Quantum-ESPRESSO users and developers,
I want to optimize lattice parameter of my
structure(SrCoO3). I calculated
(relaxation) . The lattice parameter was varied in
steps of 0.005 angstrom
.For magnetization of cobalt ,I used "start
magnetization" for Co . but
in others papers lattice parameter of SrCO3 is reported
by Co ion
multiplicity(spin state of cobalt)!! for example for Co ion
multiplicity 4
,lattice parameter is 3.90 and for Co ion multiplicity 6,
lattice parameter
is 3.954!!
How Co ion multiplicity in input of relax
calculation(PW.X) is effected?
here i attached input file of relax(for optimization
of lattice parameter)
Sincerely
Tayebeh Roohandeh
modares university-IRAN
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Message: 5
Date: Thu, 11 Jun 2015 22:10:55 +0200
From: Paolo Giannozzi <p.giannozzi at gmail.com>
Subject: Re: [Pw_forum] PLUMED and Quantum-ESPRESSO
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CAPMgbCtKd6Vaz8TEwmw+Q4f4jBkZ+jm4hGcJmO1bWi6PCwGYyA at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
The patch for plumed v.1.3 was just updated in the svn
version (to be
released on june 20) and should work for CP as well. The
patch for plumed
v.2.0.5 may require some more work.
Paolo
On Wed, Jun 10, 2015 at 4:55 PM, Giovanni La Penna <glapenna at iccom.cnr.it>
wrote:
>
> Dear Quantum-ESPRESSO users and developers,
>
> The patch to plug PLUMED 2.0.5 into quantum-espresso
5.0.2
> (as released in the PLUMED 2.0.5 distribution)
> works only on the PW code. Does this mean that any
project
> to plug PLUMED 2.0 into the Quantum-ESPRESSO CP code
> has been abandoned? I hope not.
> Any experimental patch of PLUMED 2.0 (PLUMED 1.0 works
> fine) for Quantum-ESPRESSO/CP (5.0.2 or later)
> is welcome for testing.
>
> Thank you,
>
> Giovanni La Penna
>
> National research council of Italy (CNR)
> Institute for chemistry of organometallic compounds
(ICCOM)
> Sesto Fiorentino (Firenze), Italy
> tel.: +39 0555225264 / skype: giovannilapenna
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
hone +39-0432-558216, fax +39-0432-558222
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Message: 6
Date: Fri, 12 Jun 2015 02:19:26 +0000
From: Mostafa Youssef <myoussef at mit.edu>
Subject: Re: [Pw_forum] spin polarization
To: "pw_forum at pwscf.org"
<pw_forum at pwscf.org>
Message-ID:
<0AE34FFC1339F64387D182A8D7E4D99B50D828A6 at OC11EXPO27.exchange.mit.edu>
Content-Type: text/plain; charset="iso-8859-1"
Hi Tayebeh
I think all what you need to calculate a helix of magntic
moments for Co ions in SrCO3 would be:
1- Noncollinear calculations.
2- A larger supercell to accommodate the helix.
3- Fully relativistic pseudopotentials (such as those in
Pslib)
4- Define different Co species each with different direction
for the magnetic moment
5- You might also wish to use vc_relax rather than relax
with cell_dofree to fix the volume but vary the shape of the
cell. Or just vc_relax if you want to get a quick answer.
I think all these ingredients are available and Pwscf is
ready to tackle SrCO3 !
Mostafa Youssef
MIT
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