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Dear Bongani Ngwenya,<br>
<br>
Please DO NOT reply to a Digest message .. this messes up thread
search.<br>
<br>
If one is interested in a AFM solution it is correct to define 2 Mn
species (Mn1 and Mn2) in the ATOMIC_SPECIES card and use the two
labels in ATOMIC_POSITIONS to distinguish the two types.<br>
<br>
stefano<br>
<br>
<br>
<br>
On 01/21/2011 10:04 AM, Bongani Ngwenya wrote:
<blockquote
cite="mid:AANLkTimDbA5u_=nZ2YMMa+PdRZUhgcJEakAogmJ7s-aF@mail.gmail.com"
type="cite">
<pre wrap="">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, <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum-request@pwscf.org"><pw_forum-request@pwscf.org></a> wrote:
</pre>
<blockquote type="cite">
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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 <a class="moz-txt-link-rfc2396E" href="mailto:jiachen@princeton.edu"><jiachen@princeton.edu></a>
Subject: Re: [Pw_forum] a question about MnSe
To: PWSCF Forum <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a>
Message-ID:
<<a class="moz-txt-link-abbreviated" href="mailto:AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com">AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com</a><a class="moz-txt-link-rfc2396E" href="mailto:AANLkTinL%2BiV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com"><AANLkTinL%2BiV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com></a>
</pre>
<blockquote type="cite">
<pre wrap="">
</pre>
</blockquote>
<pre wrap="">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 <<a class="moz-txt-link-abbreviated" href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>
</pre>
<blockquote type="cite">
<pre wrap="">wrote:
</pre>
</blockquote>
<pre wrap="">
</pre>
<blockquote type="cite">
<pre wrap="">Dear QE users,
I am trying to do bulk calculations for MnSe
</pre>
</blockquote>
<pre wrap="">in
</pre>
<blockquote type="cite">
<pre wrap="">rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
structure but after checking convergence I am finding "rocksalt"
</pre>
</blockquote>
<pre wrap="">structure
</pre>
<blockquote type="cite">
<pre wrap="">to be energetically higher than wurtzite structure. I am pasting my
</pre>
</blockquote>
<pre wrap="">segments
</pre>
<blockquote type="cite">
<pre wrap="">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
-----------------------------------------------------------------
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</pre>
</blockquote>
<pre wrap="">
--
Jia Chen
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Message: 2
Date: Fri, 21 Jan 2011 08:10:41 +0100
From: "Lorenzo Paulatto" <a class="moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@impmc.upmc.fr"><lorenzo.paulatto@impmc.upmc.fr></a>
Subject: Re: [Pw_forum] a question about MnSe
To: "PWSCF Forum" <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a>
Message-ID: <op.vpncv1mm5jfbqb@paulax>
Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
In data 20 gennaio 2011 alle ore 19:37:16, jia chen
<a class="moz-txt-link-rfc2396E" href="mailto:jiachen@princeton.edu"><jiachen@princeton.edu></a> ha scritto:
</pre>
<blockquote type="cite">
<pre wrap="">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.
</pre>
</blockquote>
<pre wrap="">
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: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
previously (take note of the change!):
phd student @ SISSA & DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www: <a class="moz-txt-link-freetext" href="http://people.sissa.it/~paulatto/">http://people.sissa.it/~paulatto/</a>
------------------------------
Message: 3
Date: Fri, 21 Jan 2011 13:00:16 +0530
From: mohnish pandey <a class="moz-txt-link-rfc2396E" href="mailto:mohnish.iitk@gmail.com"><mohnish.iitk@gmail.com></a>
Subject: Re: [Pw_forum] a question about MnSe
To: PWSCF Forum <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a>
Message-ID:
<a class="moz-txt-link-rfc2396E" href="mailto:AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB@mail.gmail.com"><AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB@mail.gmail.com></a>
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 <
<a class="moz-txt-link-abbreviated" href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">In data 20 gennaio 2011 alle ore 19:37:16, jia chen
<a class="moz-txt-link-rfc2396E" href="mailto:jiachen@princeton.edu"><jiachen@princeton.edu></a> ha scritto:
</pre>
<blockquote type="cite">
<pre wrap="">I also have a question about vc-relax. How do you know if your cutoff
</pre>
</blockquote>
</blockquote>
<pre wrap="">is
</pre>
<blockquote type="cite">
<blockquote type="cite">
<pre wrap="">large enough to overcome Pulay stress, or you can do something else to
get
rid of it in you calculations. Thanks.
</pre>
</blockquote>
<pre wrap="">
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: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
previously (take note of the change!):
phd student @ SISSA & DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www: <a class="moz-txt-link-freetext" href="http://people.sissa.it/~paulatto/">http://people.sissa.it/~paulatto/</a>
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</pre>
</blockquote>
<pre wrap="">
--
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 <a class="moz-txt-link-rfc2396E" href="mailto:prasenjit.jnc@gmail.com"><prasenjit.jnc@gmail.com></a>
Subject: Re: [Pw_forum] a question about MnSe
To: PWSCF Forum <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a>
Message-ID:
<a class="moz-txt-link-rfc2396E" href="mailto:AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3@mail.gmail.com"><AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3@mail.gmail.com></a>
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 <a class="moz-txt-link-rfc2396E" href="mailto:mohnish.iitk@gmail.com"><mohnish.iitk@gmail.com></a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">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
<a class="moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@impmc.upmc.fr"><lorenzo.paulatto@impmc.upmc.fr></a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">
In data 20 gennaio 2011 alle ore 19:37:16, jia chen
<a class="moz-txt-link-rfc2396E" href="mailto:jiachen@princeton.edu"><jiachen@princeton.edu></a> ha scritto:
</pre>
<blockquote type="cite">
<pre wrap="">I also have a question about vc-relax. How do you know if your cutoff
</pre>
</blockquote>
</blockquote>
</blockquote>
<pre wrap="">is
</pre>
<blockquote type="cite">
<blockquote type="cite">
<blockquote type="cite">
<pre wrap="">large enough to overcome Pulay stress, or you can do something else to
get
rid of it in you calculations. Thanks.
</pre>
</blockquote>
<pre wrap="">
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: ? <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
previously (take note of the change!):
phd student @ SISSA ?& ?DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www: ? <a class="moz-txt-link-freetext" href="http://people.sissa.it/~paulatto/">http://people.sissa.it/~paulatto/</a>
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</pre>
</blockquote>
<pre wrap="">
--
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
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</pre>
</blockquote>
<pre wrap="">
--
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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</blockquote>
<pre wrap="">
</pre>
<pre wrap="">
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