from:"BARRETEAU Cyrille"

Re: [QE-users] Thermodynamics with DFT+U

2023-12-12 Thread BARRETEAU Cyrille

Hi


In fact I faced the same type of problem when modelling spin-crossover 
molecules.

In such molecular systems the standard DFT fails to describe the energy balance 
between Low Spin (LS) and High Spin (HS) state.

The LS being strongly favoured.  Adding U is a way to circumvent this issue.


But trying to determine U self-consistently does not work (at least for our 
system).

Indeed we face the same nasty question that you raised: we have a drastically 
different U for LS and HS and the energy balance obtained is clearly incorrect. 
In addition in such system the atomic relaxation is very crucial, hence one 
also has to take into account a combined scf+relax determination of U that 
rapidly drives you crazy:-)

We have finally abandoned this procedure to keep a constant a U, that we 
determine from experimental estimation of E_LS-E_HS.


Another approach consists in using hybrid functional. But we also have a 
similar problem due to the ratio of exact exchange..

Indeed the "traditional" 1/4 ratio is too large to describe the energy balance, 
strongly favouring HS this time!

Hence one has to decrease the ratio down to something like 0.15...


Cyrille




Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
COSMICS: http://cosmics-h2020.eu/



De : users  de la part de Timrov 
Iurii 
Envoyé : lundi 11 décembre 2023 12:03:32
À : users@lists.quantum-espresso.org
Objet : Re: [QE-users] Thermodynamics with DFT+U

Dear Eduardo,

Your questions are tricky. There is a lot one can say. Please see my comments 
below. Maybe someone else can have a different viewpoint and comment as well.


  *   Should we choose one average value, or use the computed value for each 
system?

Both options are used in the literature. From my experience, it is better to 
use the second one.

  *   In DFT+U with empirical U people often use one value and compare the 
total energies. Why? One reason is because how would you choose different U 
values for different systems (e.g. FM vs AFM)? Maybe this can be done, but it 
is easier to use one empirical value. And it is claimed that the total energies 
must be compared with the same U value. But why? Is there a theorem or a proof? 
See below for the discussion why I would not use the same U value.
  *   In the second case, one uses different U values for different structures, 
provided that these U value are computed ab initio. Does this make sense? At 
least to me, yes. Why? Because different structures require different 
corrections. And, indeed, if one computes U e.g. for the Co-3d states in LiCoO2 
and CoO2, the U values appear to be different. Why? Because the electronic 
screening is different, and the magnitude of self-interaction errors is 
different in LiCoO2 and CoO2. One can make an approximation and use an average 
U value for these two systems, but why doing so? From our experience using 
different ab initio U values and comparing total energies gives results in good 
agreement with experiments (e.g. voltages for batteries). But we do not have a 
(mathematical) justification for doing so, as well as we do not have a proof 
why one should not do it. Hence, at present there is no consensus in the 
literature on this topic. More investigations for various systems is needed to 
see trends. But for me, comparing total energies with different U values 
obtained from linear-response theory makes sense and it provides reasonable 
results.


  *   Concerning the advantage of self consistency, let me rise the example 
LiCoO2 that comes with the HP code. The example produces U for Co and also for 
O, as well as V(Co-O). U(O-2p)=8.0439 eV. Is this parameter useful? As the 
example is not converged w.r.t. to k-points and cutoffs the number may change, 
but U(O-2p) is still there. I read PRB101, 064305 (2020) by Floris et al, and 
it seems that U(O-2p) is discarded. I am curious why, but I couldn't find a 
discussion. Maybe there is another article. My point here is that using self 
consistent parameters for some elements and shells, and discarding others is 
just a partial self-consistency.

We did not apply the U correction to O-2p states. The question of whether to 
apply or not the U correction to O-2p is another big question. Many things can 
be said here, and you will possibly receive different answers from different 
people. A few comments from my side:

  *   We generally do not apply U to O-2p, when U is computed from 
linear-response theory, because it is large (8-9 eV) and from our experience 
the accuracy of some properties (e.g. voltages) are worsened.
  *   If you use ACBN0 to compute U, you might get 2-3 eV, and applying this 
correction to O-2p might improve the results. So

Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction

2023-01-06 Thread BARRETEAU Cyrille

Dear Pratyush Manocha


I guess you should first try to run the example provided by QE (example07) for 
Pt band-structure, You will then see how it works.


regards

Cyrille



Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
COSMICS: making molecular spintonics reality 
(video).



De : users  de la part de Manocha, 
Pratyush 
Envoyé : vendredi 6 janvier 2023 07:12:14
À : users@lists.quantum-espresso.org
Objet : Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated 
Bands Extraction

Dear All,

Any help with this would be greatly appreciated. Thanks in advance!

Regards,
Pratyush Manocha
Graduate Student | M.S. Electrical & Computer Engineering
School of Electrical and Computer Engineering
Georgia Institute of Technology

From: users  on behalf of Manocha, 
Pratyush 
Sent: Monday, December 19, 2022 17:22
To: users@lists.quantum-espresso.org 
Subject: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated 
Bands Extraction

Dear All,

I am using QE-7.1 and want to plot the spin-orbit coupled bands for Silicon and 
later on, GaN. I ran a few simulations for Silicon (with a fully relativistic 
pseudopotential obtained from PSLibrary 1.0.0) by turning on the "lspinorb" and 
"noncolin" keywords and specifying a non-zero "starting_magnetization" in the 
"&system" namecard.  The simulation runs smoothly, however, when I try to 
extract the bands for just spin-down electrons using "spin_component=2" in the 
input file given to the bands.x code, it returns the following error: Error in 
routine punch_bands (1):  incorrect spin_component.

I went through the archive and also tried simulating with various different 
keyword combinations using "nspin" and "lspinorb", and I found that "lspinorb" 
requires non-colinear spin vectors whereas "nspin=2" requires colinear spins, 
therefore, they would not work simultaneously. As a result, I can not use the 
"spin_component" keyword in the bands.x input file to extract the spin 
separated bands. So my question is: if I am using "lspinorb=.true." and 
"noncolin=.true.", is there a way to extract the spin-up and spin-down 
conduction and valence bands separately?

Any help would be appreciated.

Regards,
Pratyush Manocha
Graduate Student | M.S. Electrical & Computer Engineering
School of Electrical and Computer Engineering
Georgia Institute of Technology
[cid:f2b1f8a4-9ef8-4579-9715-844bf6b1658b]
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Re: [QE-users] the magnetic anisotropy energy

2022-12-16 Thread BARRETEAU Cyrille

Read

https://www.quantum-espresso.org/Doc/INPUT_PP.html

and run examples in the PP/examples directory

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)
email: cyrille.barret...@cea.fr
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
COSMICS: making molecular spintonics reality
(video)<https://youtu.be/7sadnJKS3X4>.

De : imane BEZZAOUI
Envoyé : vendredi 16 décembre 2022 15:23:36
À : BARRETEAU Cyrille; users@lists.quantum-espresso.org
Objet : Re: the magnetic anisotropy energy

Dear Cyrille,

Thank you for the information.

Can you guide me or tell me the steps how to calculate the LDOS using pp.x , I
didn't find any tutorial in the quantum espresso guide.

thank you.

Le ven. 16 déc. 2022 à 14:20, imane BEZZAOUI
mailto:imane.bezza...@ump.ac.ma>> a écrit :
Thank you very much.

Le ven. 16 déc. 2022 à 14:14, BARRETEAU Cyrille
mailto:cyrille.barret...@cea.fr>> a écrit :

I did not read the paper in details but their analysis is mainly based on LDOS
(in vacuum above adatom) and not PDOS (projected on atomic orbitals).

LDOS can be obtained with QE via pp.x.

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)
email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
COSMICS: making molecular spintonics reality
(video)<https://youtu.be/7sadnJKS3X4>.

De : imane BEZZAOUI mailto:imane.bezza...@ump.ac.ma>>
Envoyé : vendredi 16 décembre 2022 13:11:26
À : BARRETEAU Cyrille;
users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
Objet : Re: the magnetic anisotropy energy

Dear Cyrille,

Thank you for the information. I'm gonna try.

I beg to be excused!
I have another question, I would calculate or plot the pics of the resonance,
the coupling of d-orbital-adatom with the sp-band surface atoms using quantum
espresso ( my study based on the article: PHYSICAL REVIEW B 73, 195421 (2006)
), I already calculate the PDOS and DOS but didn't get right the pics of the
resonance. Most of the authors calculated it using the KKR method based on
full-potential, I couldn't find any article using the quantum espresso method
for this study, is it because can not calculate with pseudopotential?

Thank you.

[https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png]
lounis2006.pdf<https://drive.google.com/file/d/15DsRV41vQFmDEOtaKDCcb6cXvp-thBOq/view?usp=drive_web>

Le jeu. 15 déc. 2022 à 15:48, imane BEZZAOUI
mailto:imane.bezza...@ump.ac.ma>> a écrit :
Dear Cyrille,

Thank you for the information. I'm gonna try.

Thank you.

Le jeu. 15 déc. 2022 à 14:48, BARRETEAU Cyrille
mailto:cyrille.barret...@cea.fr>> a écrit :

Dear Imane

Each system is a bit specific and you should test the variation of MAE with
respect to the number of (scf and nscf) k-points.

nscf k-points is probably the most crucial since it involves SOC.

For a simple surface I would say that a minimum of 70x70 kpoints is necessary.

But you should really plot MAE(nk).

Please sign your posts.

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

____
De : imane BEZZAOUI mailto:imane.bezza...@ump.ac.ma>>
Envoyé : jeudi 15 décembre 2022 14:38:38
À : BARRETEAU Cyrille;
users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
Objet : the magnetic anisotropy energy

Dear Cyrille
I would calculate the magnetic anisotropy energy (MAE) as a function of the
number of atomic layers N usin

Re: [QE-users] the magnetic anisotropy energy

2022-12-16 Thread BARRETEAU Cyrille

I did not read the paper in details but their analysis is mainly based on LDOS
(in vacuum above adatom) and not PDOS (projected on atomic orbitals).

LDOS can be obtained with QE via pp.x.

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

De : imane BEZZAOUI
Envoyé : vendredi 16 décembre 2022 13:11:26
À : BARRETEAU Cyrille; users@lists.quantum-espresso.org
Objet : Re: the magnetic anisotropy energy

Dear Cyrille,

Thank you for the information. I'm gonna try.

Thank you.

[https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png]
lounis2006.pdf<https://drive.google.com/file/d/15DsRV41vQFmDEOtaKDCcb6cXvp-thBOq/view?usp=drive_web>

Le jeu. 15 déc. 2022 à 15:48, imane BEZZAOUI
mailto:imane.bezza...@ump.ac.ma>> a écrit :
Dear Cyrille,

Thank you for the information. I'm gonna try.

Thank you.

Le jeu. 15 déc. 2022 à 14:48, BARRETEAU Cyrille
mailto:cyrille.barret...@cea.fr>> a écrit :

Dear Imane

Each system is a bit specific and you should test the variation of MAE with
respect to the number of (scf and nscf) k-points.

nscf k-points is probably the most crucial since it involves SOC.

For a simple surface I would say that a minimum of 70x70 kpoints is necessary.

But you should really plot MAE(nk).

Please sign your posts.

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

De : imane BEZZAOUI mailto:imane.bezza...@ump.ac.ma>>
Envoyé : jeudi 15 décembre 2022 14:38:38
À : BARRETEAU Cyrille;
users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
Objet : the magnetic anisotropy energy

Dear Cyrille
I would calculate the magnetic anisotropy energy (MAE) as a function of the
number of atomic layers N using the force theorem in quantum espresso for
Fe/Au(111). I already, know the steps of how to calculate it, but how do I get
the right magnetic anisotropy energy .there are convergence tests for K-points
in scf and nscf ? and how I chose the K-points in scf calculation

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Re: [QE-users] the magnetic anisotropy energy

2022-12-15 Thread BARRETEAU Cyrille

Dear Imane


Each system is a bit specific and you should test the variation of MAE with 
respect to the number of  (scf and nscf) k-points.

nscf k-points is probably the most crucial since it involves SOC.

For a simple surface I would say that a minimum of 70x70 kpoints is necessary.

But you should really plot MAE(nk).


Please sign your posts.


Cyrille



Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
COSMICS: making molecular spintonics reality 
(video)<https://youtu.be/7sadnJKS3X4>.



De : imane BEZZAOUI 
Envoyé : jeudi 15 décembre 2022 14:38:38
À : BARRETEAU Cyrille; users@lists.quantum-espresso.org
Objet : the magnetic anisotropy energy

 Dear Cyrille
I would calculate the magnetic anisotropy energy (MAE)  as a function of the 
number of atomic layers N using the force theorem in quantum espresso for 
Fe/Au(111). I already, know the steps of how to calculate it, but how do I get 
the right magnetic anisotropy energy  .there are convergence tests for K-points 
in scf and nscf ? and how I chose the K-points in scf calculation

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Re: [QE-users] the band structure of Au(111)

2022-10-14 Thread BARRETEAU Cyrille

I cannot download your png file.

I need more info about the way you have generated your graph.


Cyrille



Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
COSMICS: making molecular spintonics reality 
(video).



De : users  de la part de imane 
BEZZAOUI 
Envoyé : vendredi 14 octobre 2022 14:38:59
À : users@lists.quantum-espresso.org
Objet : [QE-users] the band structure of Au(111)

Dear all

I would ask you when I plot the band structure of Au(111) with 7 layers to get 
the Shockley states and I want to add more layers But as in the graph below, I 
obtained the band as two separate curves instead of obtaining only one.
[https://drive-thirdparty.googleusercontent.com/16/type/image/png] 
au7layers.png

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Re: [QE-users] surface band structure of Au(111)

2022-10-12 Thread BARRETEAU Cyrille

Hi Imane


If you want to know about surface physics you should first read a good book.

I recommend: "Concepts in Surface Physics" by M.C. Desjonquères and D. 
Spanjaard.


As for the modelling in DFT: surfaces are usually described by "slabs".

Your input file looks fine expect that you did not consider the primitive cell 
of Au(111).

You are using a rectangular surface cell (with 2 atoms) while you should use 
the hexagonal one.

Your structure is correct but there is no reason (else you have something 
specific in mind) to double the unit-cell.

If you are interested in surface bands you should also use much more layers!

3 layers is clearly not enough, especially if you want to get the Shockley 
states correctly.


Good luck


Cyrille




Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
COSMICS: making molecular spintonics reality 
(video).



De : users  de la part de imane 
BEZZAOUI 
Envoyé : mardi 11 octobre 2022 19:58:18
À : users@lists.quantum-espresso.org
Objet : [QE-users] surface band structure of Au(111)

Dear All,

I am interested in calculating the surface band structure and I am also 
familiar with how to calculate the band structure of bulk material.
My questions are:

1) How does the surface band structure calculation differ from a bulk 
calculation?
4) how I choose my k-points high symmetry directions because when I used 
materials clouds,  didn't give me band structure  like in literature
and i would calculate the band structure in that direction K-G-M-K but i can't 
set right k-points high symmetry directions,
/
scf.in

Au(111) surface with 3 layers ,I already did test of convergence of Ecut and 
kp-t and vacuum
/
&CONTROL
  calculation = 'scf'
  outdir = './'
  prefix = 'au'
  pseudo_dir = './'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
restart_mode='restart',
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   1.80d+02
  ecutwfc =   25
  ibrav = 0
  nat = 6
  ntyp = 1
/
&ELECTRONS
  conv_thr =   1.08d-08
  electron_maxstep = 80
  mixing_beta =   4.00d-01
  /
ATOMIC_SPECIES
Au 196.966569 Au.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Au   0.00   0.00   0.00
Au  -0.00   0.67   0.392003   0   0   1
Au  -0.00   0.33   0.196001
Au   0.50   0.17   0.392003   0   0   1
Au   0.50   0.83   0.196001
Au   0.50   0.50   0.00
K_POINTS automatic
4 4 1 0 0 0
CELL_PARAMETERS angstrom
  2.913280   0.00   0.00
 -0.007045   5.045949   0.00
  0.00   0.00  12.136049
Thanks very much for your help.
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effects that the Russian military offensive has on their
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Re: [QE-users] Heisenberg exchange

2022-04-05 Thread BARRETEAU Cyrille

Dear Bessimou milouda


There are different ways to get the J.

A "brute force" technique consists in generating (via super-cell) different 
magnetic configurations and map the different energies on an Heisenberg-like 
Hamiltonian.

It can be cumbersome if your system is complicated or if you need the Jij for 
many neighbours.



Another approach is based on the force theorem and perturbation theory 
initially proposed by Lichtenstein.

Recently a python code has been developed that can be interfaced with several 
codes (QE, Vasp, siesta, openmx .). You can have a look at:

https://tb2j.readthedocs.io/en/latest/



Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
COSMICS: making molecular spintonics reality 
(video).



De : users  de la part de milouda 
bessimou 
Envoyé : lundi 4 avril 2022 22:20:51
À : users@lists.quantum-espresso.org
Objet : [QE-users] Heisenberg exchange

Hi,
I want to calculate the Heisenberg exchange constants, the exchange which 
concerns the spin part of the magnetic moment (not the orbital 
contribution).know  you how to calculation ?
Kind regards.

Bessimou milouda
PhD student at university Fes, Maroc

Télécharger Outlook pour Android
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Re: [QE-users] Slow convergence

2022-03-24 Thread BARRETEAU Cyrille

Hi


Some while ago we also faced some weird behaviour with W pseudo.

They worked for bulk systems but failed for surfaces or interfaces (with Fe).


We found one old pseudo from the original QE PP table that worked.
> https://www.quantum-espresso.org/upf_files/W.pbe-nsp-van.UPF


We finally decided to use NC pseudo dojo that worked fine also since we also 
wanted to perform SOC calculations.


Cyrille



Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
COSMICS: making molecular spintonics reality 
(video).



De : users  de la part de Максим 
Арсентьев 
Envoyé : jeudi 24 mars 2022 13:25:18
À : Paolo Giannozzi
Cc : Quantum ESPRESSO users Forum
Objet : Re: [QE-users] Slow convergence

Ok, thanks.

чт, 24 мар. 2022 г. в 14:23, Paolo Giannozzi 
mailto:p.gianno...@gmail.com>>:
It seems to work (= to yield apparently sensible results) if 
W.pbe-spn-rrkjus_psl.0.2.3.UPF is replaced by W.pbe-spfn-rrkjus_psl.1.0.0.UPF 
(but not by W.pbe-spn-rrkjus_psl.1.0.0.UPF)

Paolo

On Thu, Mar 24, 2022 at 11:30 AM Paolo Giannozzi 
mailto:p.gianno...@gmail.com>> wrote:
The convergence is not "slow", it's non-existent. There is nothing wrong in 
your input: self-consistency starts well. Note however what happens at 
iteration 6: there is an abnormally large jump in the scf error. The only 
reason I can think of is that one of the pseudopotentials is bad (bad = has a 
ghost state) . Try to change pseudopotentials, one at the time.

Paolo

On Mon, Mar 21, 2022 at 9:50 PM Максим Арсентьев 
mailto:ars21031...@gmail.com>> wrote:
Hello everyone. I am trying to perform a vc-relax run using the pw.x code for 
tungsten niobate. I use ultrasoft pbe files from 
http://theossrv1.epfl.ch/Main/Pseudopotentials . The convergence is slow. Is 
something wrong in my input file

Best wishes,
Max


 &control
prefix='NbWO',
calculation = 'vc-relax',
restart_mode = 'from_scratch'
pseudo_dir='/home/mxm2/Documents/internal_and_full_opt/NbWO',
outdir = '/home/mxm2/Documents/internal_and_full_opt/NbWO/temp',
forc_conv_thr = 3.8d-4 ,
nstep = 99,
etot_conv_thr = 1.0d-4 ,
 /
 &system
ibrav=  0, nat= 122, ntyp= 3,
celldm(1)=1.889726,
ecutwfc = 35.0,
occupations ='smearing', smearing ='gaussian',
degauss=0.02,
 /
 &electrons
conv_thr = 1e-6,
mixing_beta=0.3,
electron_maxstep=500
 /
 &ions
 /
  &cell
 /
ATOMIC_SPECIES
Nb   92.906Nb.pbe-spn-rrkjus_psl.0.3.0.UPF
O15.999 O.pbe-n-rrkjus_psl.0.1.UPF
W   183.84  W.pbe-spn-rrkjus_psl.0.2.3.UPF
ATOMIC_POSITIONS (crystal)
Nb 0.46384 0.37332 0.46914
Nb 0.53616 0.62668 0.46914
Nb 0.30402 0.28755 0.50016
Nb 0.69598 0.71245 0.50016
Nb 0.78727 0.194 0.99492
Nb 0.21272 0.806 0.99492
Nb 0.71678 0.94725 0.99154
Nb 0.28322 0.05275 0.99154
Nb 0.44538 0.78418 0.50708
Nb 0.55462 0.21582 0.50708
Nb 0.60646 0.87207 0.48962
Nb 0.39354 0.12793 0.48962
Nb 0.37259 0.89382 0.00976
Nb 0.62741 0.10618 0.00976
Nb 0.96384 0.87332 0.96914
Nb 0.03616 0.12668 0.96914
Nb 0.80402 0.78755 0.00016
Nb 0.19598 0.21245 0.00016
Nb 0.28728 0.694 0.49492
Nb 0.71273 0.306 0.49492
Nb 0.21678 0.44725 0.49154
Nb 0.78322 0.55275 0.49154
Nb 0.94538 0.28418 0.00708
Nb 0.05462 0.71582 0.00708
Nb 0.10646 0.37207 0.98962
Nb 0.89354 0.62793 0.98962
Nb 0.87259 0.39382 0.50976
Nb 0.12741 0.60618 0.50976
O 0.46597 0.3783 0.99454
O 0.53403 0.6217 0.99454
O 0.86959 0.03688 0.50851
O 0.13041 0.96312 0.50851
O 0.91584 0.95689 0.00346
O 0.08416 0.04311 0.00346
O 0.45097 0.58093 0.50343
O 0.54903 0.41907 0.50343
O 0.38249 0.32729 0.49949
O 0.61751 0.67271 0.49949
O 0.82643 0.11647 0.99726
O 0.17357 0.88353 0.99726
O 0.79094 0.992 0.99589
O 0.20906 0.008 0.99589
O 0.49061 0.70902 0.50312
O 0.50939 0.29098 0.50312
O 0.28502 0.27115 0.99848
O 0.71498 0.72885 0.99848
O 0.77143 0.21412 0.49854
O 0.22857 0.78588 0.49854
O 0.75631 0.86378 0.99729
O 0.24369 0.13622 0.99729
O 0.36389 0.74402 0.5024
O 0.63611 0.25598 0.5024
O 0.69451 0.93577 0.49434
O 0.30549 0.06423 0.49434
O 0.43555 0.80655 0.00484
O 0.56445 0.19345 0.00484
O 0.65356 0.79887 0.49582
O 0.34644 0.20113 0.49582
O 0.29982 0.84627 0.00333
O 0.70017 0.15373 0.00333
O 0.6236 0.89265 0.9933
O 0.3764 0.10735 0.9933
O 0.39318 0.87688 0.50597
O 0.60682 0.12312 0.50597
O 0.5611 0.96377 0.49359
O 0.4389 0.03623 0.49359
O 0.46397 0.939 0.00552
O 0.53603 0.061 0.00552
O 0.52684 0.83629 0.49854
O 0.47316 0.16371 0.49854
O 0.3369 0.9734 0.00109
O 0.6631 0.0266 0.00109
O 0.96597 0.8783 0.49454
O 0.03403 0.1217 0.49454
O 0.36959 0.53688 0.00851
O 0.63041 0.46312 0.00851
O 0.41584 0.45689 0.50345
O 0.58416 0.54311 0.50345
O 0.95097 0.08093 0.00343
O 0.04903 0.91907 0.00343
O 0.88249 0.82729 0.99949
O 0.11751 0.17271 0.99949
O

Re: [QE-users] Fe (110) slab isn't converging

2022-02-10 Thread BARRETEAU Cyrille

Dear Omer
One thing that can also help is increasing nbnd.
I had several issues with that when modelling magnetic systems, especially iron.

Best
Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
COSMICS: making molecular spintonics reality (video).



De : users  de la part de Thomas 
Brumme 
Envoyé : jeudi 10 février 2022 12:25:06
À : Omer Mutasim; Quantum ESPRESSO users Forum
Objet : Re: [QE-users] Fe (110) slab isn't converging


Dear Omer,

what is not converging? The scf or the relaxation?
Looking at your input I can see one main problem: the cutoff. Please have a 
look at this very useful page:

https://www.materialscloud.org/discover/sssp/plot/efficiency/Fe

The pseudopotential you're using needs much more than 30 Ry cutoff. I guess 
that you will need to increase the cutoff to at least 50 Ry for the wave 
functions and 400 Ry for the density.
Furthermore, your smearing is quite low. If you have problems with convergence, 
increasing this to ~100meV can help.

Kind regards

Thomas

On 2/10/22 11:41, Omer Mutasim via users wrote:
Dear all
I tried to relax Fe (110) slab , but it doesn't converge. It takes very long 
time even though it is small slab with only 45 atoms.
 I tried f-d, m-p smearing but to no avail.
Can you help me please ? to know what is wrong with my input file attached 
below:

&CONTROL
calculation   = "relax"
prefix = 'x'
outdir = '/scratch'
pseudo_dir = '/xx/'
  !restart_mode = 'restart'
forc_conv_thr =  1.0e-03
etot_conv_thr = 1e-04
nstep = 

/

&SYSTEM
ibrav = 0
ecutrho   = 150
ecutwfc   = 30
nat   = 45
ntyp  = 1
occupations  ='smearing' , smearing='f-d' , degauss=0.005
vdw_corr = 'DFT-D3'
nspin = 2
starting_magnetization(1) = 0.1
/
&ELECTRONS
conv_thr = 1e-06
electron_maxstep = 
mixing_mode ='local-TF'
mixing_beta  =  0.3
/

&IONS
/

K_POINTS {automatic}
2 2 1 0 0 0

ATOMIC_SPECIES
Fe  55.845   Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
CELL_PARAMETERS {angstrom}
7.4474000931 0.00 0.00
2.4824640508 7.0214770799 0.00
0.00 0.0025.1350002289
ATOMIC_POSITIONS (angstrom)
Fe5.58187898772.5026591675   10.54217925610   0   0
Fe4.11258665204.8151882619   10.6772393880
Fe2.19585306907.2414707420   10.3206255931
Fe1.10335640601.95042587800.000   0   0
Fe1.12408460331.92395466274.4015746387
Fe0.59291917202.27277617239.23008784640   0   0
Fe1.94186333620.76732805992.1503683749
Fe1.85059111900.78162852406.8697562640
Fe3.58579826401.95042587800.000   0   0
Fe3.60101567822.03560578034.4040536951
Fe3.38921075072.43334085969.23150521530   0   0
Fe4.41079915820.76714593732.2844419078
Fe4.34036129100.90891188316.8687340519
Fe6.06824017701.95042587800.000   0   0
Fe6.09211869251.94927012514.5081309218
Fe6.89574626200.78015633102.02688649600   0   0
Fe6.82619145690.90460291606.7661838994
Fe1.87248687704.4014805858   -0.2143812725
Fe1.84855078214.29947022754.38249539040   0   0
Fe1.82402846414.73444942049.2345798280
Fe2.75826761603.12062532402.02688649600   0   0
Fe2.66831697403.17398881906.8797363658
Fe4.34744494334.3631009861   -0.1911888976
Fe4.32468502094.42133812534.36680906560   0   0
Fe5.27538046833.10172304262.1588431075
Fe5.14356815803.24675216476.63027217250   0   0
Fe6.88665532264.2727158920   -0.2151129276
Fe6.81481771944.36019957344.3973105493
Fe6.49798970944.60880150719.24475839300   0   0
Fe7.75861794483.10036483782.1698200674
Fe7.63174223023.24307266056.86871938500   0   0
Fe2.72055630836.7460510219   -0.2000658247
Fe2.76084547576.61729878294.5215696688
Fe3.58577215605.46116441802.02688649600   0   0
Fe

Re: [QE-users] spin constant

2021-02-22 Thread BARRETEAU Cyrille

Dear Toufik
The derivation you refer to is specific to the semi-empirical approach used by 
DFTB and does not really make sense in the context of QE.

I guess these spin constant coupling "parameters" have been determined for each 
atom in DFTB and are then used to model magnetic materials.

good luck
Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de taoufik 
espresso [tawf.espre...@gmail.com]
Envoyé : lundi 22 février 2021 12:31
À : users@lists.quantum-espresso.org
Objet : [QE-users] spin constant

Dear all,

Sorry for posting again

I want to calculate the spin constant coupling for an atom (Wss, Wsp, Wsd, Wps, 
Wpp, Wpd, Wds, Wdp, Wdd), using equation 2.7 from Phys.Chem.Chem.Phys., 2001,3, 
5109.
Wll'=1/2(Elup/nl'up - Eldown/nl'down)
Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic 
occupation number

My question is how to calculate the KS-eigenvalues for every orbital (s p d) 
and their occupation numbers?

Thank you
Toufik
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users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] constrained magnetization with non-colin and spin-orbit

2021-01-18 Thread BARRETEAU Cyrille

Dear Matteo,
Non collinear calculations are usually very difficult to converge with QE
(usually codes based on localized basis set are easier to converge since I
guess there are less degrees of freedom..).
This is even more difficult in finite systems such as clusters or molecules
where you can often have multiple magnetic states.
Did you try to perform non-collinear calculations without SOC? Just to check
that collinear configurations converge and are independent of the magnetization
angle?

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : users [users-boun...@lists.quantum-espresso.org] de la part de Matteo
Cococcioni [matteo.cococci...@unipv.it]
Envoyé : lundi 18 janvier 2021 11:05
À : Quantum ESPRESSO users Forum
Objet : Re: [QE-users] constrained magnetization with non-colin and spin-orbit

Dear Cyrille,

thanks for your reply and advice.

Il giorno lun 18 gen 2021 alle ore 10:25 BARRETEAU Cyrille
mailto:cyrille.barret...@cea.fr>> ha scritto:
Dear Matteo

If I understand well you want to calculate the magnetic anisotropy of a
magnetic molecule.

Yes, that's correct

I am not sure I have understood well the way you proceed when you say that you
"start" from a collinear lsda.

Well, I tried to start a non collinear calculation of this system from scratch,
but I could never achieve convergence. The convergence with lsda is much more
robust and using tot_magnetization I could achieve both a ferromagnetic and an
antiferromagnetic ground state. Then I tried to use the charge-density of these
ground states to initialize the non-collinear calculation (of course after
updating the Mo PP to its fully relativistic version) with spin-orbit. This way
I manage to converge to the same AFM and FM ground state with the non-collinear
calculation. Now I want to use these calculations as starting points to take
the magnetic moments away from the z direction to which they are (anti)aligned.

I would say that you can try two strategies:

i) using the force theorem as implemented in QE (one scf lsda calculation and
then nscf with SOC starting from different theta angles..)

ok, I hadn't thought of this. Maybe it's sufficient to estimate the MAE. If you
initialize just the theta angle (angle1) will the modulus of the magnetic
moment be preserved with respect to the lsda or collinear ground state it
starts from? How does the code choose the angle phi (angle2) in this case? In
presence of SOC this also might make a difference and contribute to the MAE
(unless the system has a cylindrical symmetry around the easy axis, which is
not my case).

ii) use the magnetic constraint with penalization parameter lambda and perform
a scf calculation. It will be more delicate but maybe more precise (not sure
since you might face convergence problems)

This is what I was trying to do (see above, also): I am trying to change angle1
with lambda. I wanted to do a scf calculation to leave the system free to chose
angle2. But the convergence is very delicate. Actually there seems to be no
finite contribution to the potential from the constraint, so the calculation
goes on for a while without changing the angles from their starting value and
then suddenly crashes (not sure why). It seems that the variable pointlist is
never different from 0 in my case which causes the potential to be insensitive
to lambda. But I haven't yet understood why.

thanks again.

Best regards,

Matteo

best
Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)
email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : users
[users-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>]
de la part de Matteo Cococcioni
[matteo.cococci...@unipv.it<mailto:matteo.cococci...@unipv.it>]
Envoyé : dimanche 17 janvier 2021 11:09
À : Quantum ESPRESSO users Forum
Objet : [QE-users] constrained magnetization with non-colin and spin-orbit

Dear all,

I am trying to run some calculations on a molecule with two magnetic ions (Mo)
and I want to use the non collinear spin with spin-orbit to calculate the
energy needed to change their direction. Starting from a collinear (lsda)
calculation I managed to converge the non-collinear one in a ferromagnetic
configuration, with magnetic moments aligned along z. Now I am using this
ground state as starting point for a calculation where one or both spins are

Re: [QE-users] constrained magnetization with non-colin and spin-orbit

2021-01-18 Thread BARRETEAU Cyrille

Dear Matteo

If I understand well you want to calculate the magnetic anisotropy of a 
magnetic molecule.
I am not sure I have understood well the way you proceed when you say that you 
"start" from a collinear lsda.

I would say that you can try two strategies:

i) using the force theorem as implemented in QE (one scf lsda calculation and 
then nscf with SOC starting from different theta angles..)
ii) use the magnetic constraint with penalization parameter lambda and perform 
a scf calculation. It will be more delicate but maybe more precise (not sure 
since you might face convergence problems)

best
Cyrille




Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de Matteo 
Cococcioni [matteo.cococci...@unipv.it]
Envoyé : dimanche 17 janvier 2021 11:09
À : Quantum ESPRESSO users Forum
Objet : [QE-users] constrained magnetization with non-colin and spin-orbit


Dear all,

I am trying to run some calculations on a molecule with two magnetic ions (Mo) 
and I want to use the non collinear spin with spin-orbit to calculate the 
energy needed to change their direction. Starting from a collinear (lsda) 
calculation I managed to converge the non-collinear one in a ferromagnetic 
configuration, with magnetic moments aligned along z. Now I am using this 
ground state as starting point for a calculation where one or both spins are 
somehow deviated from the z direction. Following the instructions in INPUT_PW I 
am using the following settings (in &system):

noncolin = .true.
lspinorb=.true.
angle1(1) = 30.0
angle1(2) = 30.0
constrained_magnetization = 'atomic direction'
lambda = 1.0

where species 1 and 2 correspond to the two Mo, angle1 is the angle I want to 
have between z and the final magnetization, lambda is the strength of the 
quadratic constraint.

If I start from the potential of the ground state with the magnetization along 
z, the code starts with no problem and even pretends to converge for a number 
of iterations. Then suddenly the energy explodes and the code crashes saying 
that there are too many not converged eigenvalues.
While it seems converging nothing relevant seems to happen to angles: the 
constraint energy remains almost the same and the magnetization of both atoms 
maintains its original direction (aside small fluctuations). The same behavior 
is observed independently from the value of lambda (which is very strange) and 
beta (the mixing parameter).

looking into the code (add_bfield.f90) the implementation of the constraint 
seems fine, as far as I can tell (except that the code tries to constraint all 
magnetic moments once a lambda is present, which I fixed), and the potential 
seems to get a term from the constraint on magnetization. So I would expect it 
to do something.

Does anyone have any experience with this type of calculations? What am I 
missing or not doing right? Thanks in advance for any help/advice.

Best regards,

Matteo

--
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococci...@unipv.it
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] ?==?utf-8?q? Anisotropic exchange calculation

2020-11-16 Thread BARRETEAU Cyrille

OK

OK I did not understand precisely your initial message.
Indeed my message concerned the isotropic exchange.

If you need to evaluate some kind of anisotropy you indeed must include 
spin-orbit.
If the evaluation of your magnetic parameters involves only collinear 
configurations (up, dn etc..) then you can use the force theorem I think like 
for the calculation of the MCA.
It should be possible also to use the FT in case of non-collinear situation but 
to the best of my knlowledge it has not been implemented yet.
In that case you would need to rotate the charge density differently on each 
atom (and therefore project on atoms). However presently for the MCA it is only 
a global rotation rotation that is allowed.

This type of procedure is probably easier in a code using a local basis set.

The other strategy is to do a scf calculation including SOC but of course 
that's more time consuming...

cyrille



Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/



De : users [users-boun...@lists.quantum-espresso.org] de la part de Dorye 
Esteras Cordoba [dorye.este...@uv.es]
Envoyé : lundi 16 novembre 2020 19:47
À : Quantum ESPRESSO users Forum
Objet : Re: [QE-users] ?==?utf-8?q?  Anisotropic exchange calculation

Dear Cyrille,

Thank you for your prompt response. About your first comment, the procedure you 
describe using collinear  states, please correct me if I am wrong, corresponds 
to the exchange calculations in the isotropic Heisenberg Hamiltonian. Or does 
it mean instead that could I obtain the anisotropic exchange parameters using 
noncolin=.true. without spin-orbit?.

Being more explicit, my plan is to make a 2x2 supercell in order to calculate 
the first neighbors exchange. I would perform a nspin=2 scf calculation with 
starting_magnetization=3 in the Cr atoms, using scalar relativistic 
pseudopotentials. Then perform noncollinear nscf calculations with SOC (and 
fully relativistic pseudopotentials) using angles to put the spins in the 
configurations suggested in the equation A17 in 
https://doi.org/10.1039/C2DT31662E (section D in the appendix). That would mean 
to maintain 2 spins (which represent the first neighbors) collinear and the 
rest of the spins perpendicular to them.

Thank you again!
Dorye


> Dear Dorye
>
> Could you be more explicit?
> If you want to estimate J exchange parameters from energy differences of  
> collinear states (using a super cell and various UP and DN configurations) 
> you do not need any non-collinear calculation.
> I you want to use a non-collinear approach with small deviation from a given 
> stable (or metastable state) I would suggest to use a penalization technique 
> (atomic theta..) and map it onto an Heisenberg Hamiltonian by fitting an 
> E(theta) for example.
>
> Cyrille
>
>
> 
> Cyrille Barreteau
> CEA Saclay, IRAMIS, SPEC Bat. 771
> 91191 Gif sur Yvette Cedex, FRANCE
> 
> +33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
> email: cyrille.barret...@cea.fr
> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
> 
>
> 
> De : users [users-boun...@lists.quantum-espresso.org] de la part de Dorye 
> Esteras Cordoba [dorye.este...@uv.es]
> Envoyé : lundi 16 novembre 2020 17:00
> À : users@lists.quantum-espresso.org
> Objet : [QE-users] Anisotropic exchange calculation
>
> Dear community,
>
> I am interested in calculating the CrBr3 J exchange parameters of an 
> anisotropic Heisenberg Hamiltonian as it is shown in this paper:
> https://doi.org/10.1039/C2DT31662E (Equations A16 and A17 on section D in the 
> appendix)
>  My idea would be to perform a collinear spin-polarized scf calculation (i.e. 
> using scalar relativistic pseudopotentials), and then perform a non collinear 
> nscf calculation for each of the spin configurations, following a similar 
> procedure as in the MAE example 
> https://gitlab.com/QEF/q-e/-/tree/f184591e9f34cfcc7767505a23977a92286e8ba6/PP/examples/ForceTheorem_example
> Would this be reasonable or should I do a non collinear scf calculation for 
> each scenario and extract Jxx,Jyy,Jzz from the total energies? Has someone 
> experience with this kind of calculations?
>
> Thank you in advance
> Dorye L. Esteras
> Predoctoral researcher
> University of Valencia
>
>
>
>
>
>
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@list

Re: [QE-users] Anisotropic exchange calculation

2020-11-16 Thread BARRETEAU Cyrille

Dear Dorye

Could you be more explicit?
If you want to estimate J exchange parameters from energy differences of  
collinear states (using a super cell and various UP and DN configurations) you 
do not need any non-collinear calculation.
I you want to use a non-collinear approach with small deviation from a given 
stable (or metastable state) I would suggest to use a penalization technique 
(atomic theta..) and map it onto an Heisenberg Hamiltonian by fitting an 
E(theta) for example.

Cyrille



Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/



De : users [users-boun...@lists.quantum-espresso.org] de la part de Dorye 
Esteras Cordoba [dorye.este...@uv.es]
Envoyé : lundi 16 novembre 2020 17:00
À : users@lists.quantum-espresso.org
Objet : [QE-users] Anisotropic exchange calculation

Dear community,

I am interested in calculating the CrBr3 J exchange parameters of an 
anisotropic Heisenberg Hamiltonian as it is shown in this paper:
https://doi.org/10.1039/C2DT31662E (Equations A16 and A17 on section D in the 
appendix)
 My idea would be to perform a collinear spin-polarized scf calculation (i.e. 
using scalar relativistic pseudopotentials), and then perform a non collinear 
nscf calculation for each of the spin configurations, following a similar 
procedure as in the MAE example 
https://gitlab.com/QEF/q-e/-/tree/f184591e9f34cfcc7767505a23977a92286e8ba6/PP/examples/ForceTheorem_example
Would this be reasonable or should I do a non collinear scf calculation for 
each scenario and extract Jxx,Jyy,Jzz from the total energies? Has someone 
experience with this kind of calculations?

Thank you in advance
Dorye L. Esteras
Predoctoral researcher
University of Valencia







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Re: [QE-users] SCF calculations on WN supercell not converging

2020-06-18 Thread BARRETEAU Cyrille

Hi

I do not know if the problem you are facing is due to W pseudo. But we also had 
troubles with W.
The pseudo worked perfectly well for bulk but failed totally for slabs (1st 
time I met this kind of issue).
Finally we changed pseudo (in our case we tried NC pseudodojo) and it worked..

Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de Coralie 
Khabbaz [khabbaz.cora...@gmail.com]
Envoyé : mercredi 17 juin 2020 23:31
À : users@lists.quantum-espresso.org
Objet : [QE-users] SCF calculations on WN supercell not converging

Hello,

I am doing an scf calculation on a tungsten nitride (WN) slab (catalyst), with 
a methane molecule 5 Angstrom away from the surface. The energy values are not 
converging, even after 533 iterations. The energy values are very negative, and 
then they increase to a positive value then decrease a lot again. Before 
building the supercell, I had a WN unit cell with 433 K-points. Then, I built 
the super cell by using a scaling of 333 and miller indices of 100. I tried 
using K points of 111 and 222 for my super cell, but the calculations didn't 
converge for both.

This is the input file I am using:

&CONTROL
calculation  = "scf"
max_seconds  =  1.72800e+05
pseudo_dir   = "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"
restart_mode = "from_scratch"
/

&SYSTEM
a =  1.24907e+01
angle1(1) =  0.0e+00
angle1(2) =  0.0e+00
angle2(1) =  0.0e+00
angle2(2) =  0.0e+00
b =  1.34803e+01
c =  2.52767e+01
cosab =  6.12323e-17
cosac =  6.12323e-17
cosbc = -1.85547e-01
degauss   =  1.0e-02
ecutrho   =  4.5e+02
ecutwfc   =  5.0e+01
ibrav = 14
nat   = 113
nspin = 2
ntyp  = 4
occupations   = "smearing"
smearing  = "gaussian"
starting_magnetization(1) =  2.0e-01
starting_magnetization(2) =  6.0e-01
starting_magnetization(3) =  0.0e+00
starting_magnetization(4) =  0.0e+00
/

&ELECTRONS
conv_thr =  1.0e-06
diagonalization  = "david"
electron_maxstep = 528
mixing_beta  =  4.0e-01
startingpot  = "atomic"
startingwfc  = "atomic+random"
/

K_POINTS {automatic}
 4  4  2  0 0 0

ATOMIC_SPECIES
N  14.00674  N.pbe-n-rrkjus_psl.1.0.0.UPF
W 183.84000  W.pbe-spn-rrkjus_psl.1.0.0.UPF
C  12.01070  C.pbe-n-rrkjus_psl.1.0.0.UPF
H   1.00794  H.pbe-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
N   2.481849   0.418242  14.837784
N   6.645429   0.418242  14.837784
N  10.809008   0.418242  14.837784
N   2.481849   4.911686  14.837784
N   6.645429   4.911686  14.837784
N  10.809008   4.911686  14.837784
N   2.481849   9.405131  14.837784
N   6.645429   9.405131  14.837784
N  10.809008   9.405131  14.837784
W   2.481849   2.628097  14.748648
W   6.645429   2.628097  14.748648
W  10.809008   2.628097  14.748648
W   2.481849   7.121541  14.748648
W   6.645429   7.121541  14.748648
W  10.809008   7.121541  14.748648
W   2.481849  -1.865347  14.748648
W   6.645429  -1.865347  14.748648
W  10.809008  -1.865347  14.748648
N   0.400059   3.110895  14.468179
N   4.563639   3.110895  14.468179
N   8.727218   3.110895  14.468179
N   0.400059   7.604339  14.468179
N   4.563639   7.604339  14.468179
N   8.727218   7.604339  14.468179
N   0.400059  -1.382549  14.468179
N   4.563639  -1.382549  14.468179
N   8.727218  -1.382549  14.468179
W   0.400059   0.783425  14.415413
W   4.563639   0.783425  14.415413
W   8.727218   0.783425  14.415413
W   0.400059   5.276869  14.415413
W   4.563639   5.276869  14.415413
W   8.727218   5.276869  14.415413
W   0.400059   9.770314  14.415413
W   4.563639   9.770314  14.415413
W   8.727218   9.770314  14.415413
N   2.481849   3.081849  12.630078  0 0 0
N   6.645429   3.081849  12.630078  0 0 0
N  10.809008   3.081849  12.630078  0 0 0
N   2.481849   7.575293  12.630078  0 0 0
N   6.645429   7.575293  12.630078  0 0 0
N  10.809008   7.575293  12.630078  0 0 0
N   2.481849  -1.411595  12.630078  0 0 0
N   6.645429  -1.411595  12.630078  0 0 0
N  10.809008  -1.411595  12.630078  0 0 0
W   2.48184

Re: [QE-users] pseudopotential for spin-orbit calculation with hybrid functional

2020-05-26 Thread BARRETEAU Cyrille

Hi Julien

You can also try pseudo-dojo NC potentials (link on QE website). You will find 
most elements with and without SOC.
It works pretty well (at least for the cases we have studied..)

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/



De : users [users-boun...@lists.quantum-espresso.org] de la part de Giuseppe 
Mattioli [giuseppe.matti...@ism.cnr.it]
Envoyé : mardi 26 mai 2020 15:53
À : users@lists.quantum-espresso.org
Objet : Re: [QE-users] pseudopotential for spin-orbit calculation with hybrid 
functional

Dear Julien
Follow the links you find in this page

https://www.quantum-espresso.org/pseudopotentials

you should find something suitable for your purpose. I suppose that
the norm conserving, fully relativistic ONCV pseudopotentials might
fit your need.

HTH
Giuseppe

Quoting "JULIEN, CLAUDE, PIERRE BARBAUD" :

> Dear users,
>
>
>
>
> I am currently trying to run a calculation taking spin-orbit
> coupling (SOC) into account, using a hybrid functional (PBE0) for a
> more accurate determination of the band gap of my material (FAPbI3).
> I am running QE 6.4
>
>
> Trying with SOC alone, no issue. However, when I try to combine it
> with PBE0, I realize that the combination of both doesn't work for a
> USPP potential as the scf run crashes before even starting with the
> following error message:
>
> Error in routine setup (1):
> Noncolinear hybrid XC for USPP not implemented
>
>
>
>
>
> I would use another kind of pseudopotential, but the only PPs
> proposed on the QE website for atoms such as I or Pb ar either
> *rrkjus* (which is of USPP type) or *kjpaw* (and I read in
> EXX_example that PAW PPs are not supported for hybrid calculations).
> Anyway, if tried to run with both kinds, and I actually get the same
> error message as above regardless (because they are actually both
> USPPs?)
>
>
>
>
> Knowing this, what (fully relativisitic) PP should I choose to run a
> calculation with SOC+PBE0? Does it mean that QE effectively does not
> support SOC+hybrid functional for atoms such as Pb or I, for which I
> can only find USPP/PAW pseudopotetials?
>
>
> If it is of any help, the input file is attached
>
>
>
>
>
> Thanks in advance
>
> Julien



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

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Re: [QE-users] Magnetic anisotropy energy in magnetic insulators

2019-11-11 Thread BARRETEAU Cyrille

Dear Sitangshu

You should have a look at the example (in PP) on how to use the FT to extract 
the magnetic anisotropy energy and its orbital/site decomposition. FT ca be 
applied to insulators as well as metals.

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.205409
https://iopscience.iop.org/article/10.1088/1367-2630/ab3060/pdf
https://arxiv.org/abs/1907.04532
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.144405

You should 1st perform a scf  collinear calculation and then two nscf 
non-collinear (+SOC) calculations starting from previous scf. Then use projwfc 
(with correct input) to extract the MAE and site/orbital decomposition.

best
Cyrille

ps: use recent versions of pw (>6.2)


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de Sitangshu 
Bhattacharya [sitang...@iiita.ac.in]
Envoyé : dimanche 10 novembre 2019 08:30
À : Quantum Espresso users Forum
Objet : Re: [QE-users] Magnetic anisotropy energy in magnetic insulators

Sorry for the typo: I meant a "collinear". And the cell consist of two same 
atoms.

Regards,
Sitangshu


On Sun, Nov 10, 2019 at 5:22 AM Sitangshu Bhattacharya 
mailto:sitang...@iiita.ac.in>> wrote:
Dear QEusers,

Recently, I came across the force theorem concept (Phys. Rev. B 90, 205409 
(2014)) to determine the magnetic anisotropy energy (MAE) in magnetic metals. 
After a basic understanding of the physics and workflow for magnetic metals, I 
tried to execute the same for magnetic insulators (with a gap). I am bit 
confused here as the workflow process is not mentioned clearly anywhere (after 
googling tons of links in user-list) for magnetic insulators.

So, here the problem is: I have constructed a reduced dimensional crystal with 
incomplete p orbitals. The cell has two atoms. I am expecting a strong MAE as I 
have checked that the crystal is found to possess a strong SOC.
So the first step: I did a non-collinear and non-spin orbit computation using a 
scalar relativistic pseudo to figure out the spin polarized charge densities. 
Now here is the problem.
The input snippet, I used is:
 &system
   nspin = 2
   tot_magnetization=3
   occupations='smearing'
   smearing='marzari-vanderbilt'
   degauss=0.005

The out snippet at the end is obtained as
 total magnetization   = 3.00 Bohr mag/cell
 absolute magnetization= 3.01 Bohr mag/cell

 Magnetic moment per site:
 atom:1charge:   12.7978magn:0.6984constr:0.
 atom:2charge:   12.7978magn:0.6984constr:0.

Is this the correct flow to get the charge density for magnetic insuators? 
Interestingly,
1) The good news is that the above calculation converges!
But,
2) The moments changes if I change tot_magnetization=1.
2) If I use starting_magnetization(1) = say 1, then at the end, the 
magnetization and moments are converged to zero with occupation=smearing.
4) If I use occupations=fixed, the charge densities are not properly calculated 
and produces error in the HOMO LUMO energy positions.

I am clueless to what is happening! I would be glad for any response!

With regards,
Sitangshu Bhattacharya
IIIT-Allahabad, India

**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/



--
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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Re: [QE-users] Technical questions about calculation of exchage coupling constant J in Heisenberg model

2019-06-05 Thread BARRETEAU Cyrille

Dear Konrad Gruszka

This is a difficult question in fact.
There are to my knowledge three ways to extract Jij  from DFT calculation:

i) Your approach that consist in doing several DFT calculation of various spin 
(usually collinear) configurations and mapping to Heinsenberg by inverting a 
series of linear equation.
ii) The explicit approach that uses Liechtenstein formula (not implemented in 
QE)
iii) The spin-spiral approach (based on the generalized Bloch theorem) that 
consists in calculation E(q) for various spin sipral vectors q and then fitting 
the E(q)  to get the Jij.

All these approaches have their advantages and inconveniences but they all rely 
on the validity of Heisenberg Hamiltonian.

If in your case some magnetic configurations lead to solutions with a strong 
decrease of the magnetic moment that means that you are no longer in a pure 
Heisenberg picture.

Either you ignore these configurations or you generalize your Hamiltonian by 
adding a Landau-like term AM^2+BM^4 for example to reproduce the variation of 
magnetic amplitude...

There are some publications using this generalized Hamiltonian.

Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de kgruszka 
[kgrus...@wip.pcz.pl]
Envoyé : mercredi 5 juin 2019 13:52
À : users@lists.quantum-espresso.org
Objet : [QE-users] Technical questions about calculation of exchage coupling 
constant J in Heisenberg model

Dear users,

Recently I'm trying to do the so called mapping of DFT energies to the 
Heisenberg spin hamiltonian in order to calculate spin coupling constants J(i, 
j). To do so,  I need to calculate Total energy for system with specific 
various spin configurations,  that I should force my system to be in.  Then the 
procedure is to solve equations obtained in that way in respect to J(i, j). In 
those eq.  spin i or j can have only 2 values: up (1) and down (-1).
The main question is how to force specific spin configurations?  For simplicity 
let consider BCC iron.
I define in input supercell for BCC iron with different species (fe1,  fe2 etc 
and nspin=2) so any site is defined separately  and each different site can 
have diffetent spin.  Then,  I define starting_magnetisation for each site for 
eg.  starting_magnetisation(1)=1, starting_magnetisation(2)=-1 etc,  for lets 
say antiferromagnetic configuration.  The problem is,  that during SCF cycles I 
can see spin flips,  sometimes spin magnitude is going close to 0 (I conidered 
not only BCC iron) ruining my starting configuration,  so my system evolves (as 
it is supposed to) searching for the lowest energy state,  that is not always 
my enforced state.

Therefore,  as I know that this approach is quite  bad,  could you please 
suggest the correct way to do this mapping? Searching for local energy minima 
in metastable spin configurations seems to be some way,  but I hope that there 
is another, quicker/better/correct way; how to "lock"  my spin configuration?

Also,  is in case of obtaining J(i, j)  noncollinear spin calculation a 
neccesity? My another doubt is that in case of low spin moment for example = - 
0.2 uB can I treat it like spin down configuration in model Hamiltonian,  or do 
I need exact -1 uB, and what in case of magnitude greater/lower than 1/-1?.

As you can see by my questions I am really confused and I need some basic 
understanding...

Hope I didn't offended any one by my very basic questions,  but despite my 
efforts, I did not find an article describing the technicalities of this 
procedure, only some general considerations.

Regards,

Konrad Gruszka
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Re: [QE-users] Norm Conserving Pseudopotential - For Tungsten (W) - LDA

2019-04-01 Thread BARRETEAU Cyrille

Hi

Look at dojo pseudo you might find what you need.

http://www.pseudo-dojo.org/

good luck..
Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de Gopalan, 
Sanjay [sanjay.gopa...@utdallas.edu]
Envoyé : lundi 1 avril 2019 22:42
À : users@lists.quantum-espresso.org; develop...@lists.quantum-espresso.org
Objet : [QE-users] Norm Conserving Pseudopotential - For Tungsten (W) - LDA


Dear all,


I have been trying to get a fully relativistic Norm Conserving LDA 
pseudopotential for Tungsten(W). The pslibrary versions 1.0.0 and 0.3.1 does 
not have for Tungsten(W). The pseudopotentials generated from abinit and SG15 
by D. R. Hamann contains only PBE. Can anyone give me a link to get the NC LDA 
pseduopotentials for W?


Or I can generate the pseudopotential with ld1.x with the input file below but 
I am missing some element-specific parameter marked as '?'


 &input
   title='W',
   zed=74.0,
   rel=2,
   config='[Xe] 4f14 5d5.0 6s1 6p0',
   iswitch=3,
   dft='LDA'
 /
 &inputp
   pseudotype=2,
   file_pseudopw='W.rel-pz-n-nc.UPF',
   lloc=0,
   nlcc=.true.,
   tm=.true.
 /
3
5P  2  1  0.00  0.00  ? ? 0.0
4D  3  2  5.00  0.00  ? ?  0.0
5S  1  0  1.00  0.00  ? ? 0.0

I would like to know the values in place of '?' and how to get that?

Thank you
Sanjay Gopalan

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Re: [QE-users] I need a suggestion

2019-03-21 Thread BARRETEAU Cyrille

Francium is apparently so unstable that probably nobody knows its lattice 
parameter.
Good luck with Francium!
Cyrille 



Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/



De : users [users-boun...@lists.quantum-espresso.org] de la part de Stefano 
Baroni [bar...@sissa.it]
Envoyé : jeudi 21 mars 2019 18:56
À : Quantum Espresso users Forum
Objet : Re: [QE-users] I need a suggestion

Who knows? SB

--
Stefano Baroni, Trieste -- swift message written and sent on the go

> On 21 Mar 2019, at 18:44, yasmin kani  wrote:
>
> I am searching for Francium lattice constant for scf calculation and i could 
> not find  it. Then I assumed Francium as a body centred cubic and calculated 
> its lattice constant as 5.58875 Angstrom. Is it right ?
> ___
> users mailing list
> users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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Re: [QE-users] Wrong prediction for Pd-Pd bond length

2019-01-29 Thread BARRETEAU Cyrille

Just a small comment on Palladium which is an element very close to magnetism.
GGA functional slightly overestimates the lattice parameter and incorrectly 
predict a magnetic ground state...
Therefore if you turn-on magnetism you will probably find a magnetic Pd cluster.
LDA gives the right non-magnetic ground state.

best
Cyrille



Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de pboulet 
[pascal.bou...@univ-amu.fr]
Envoyé : mardi 29 janvier 2019 10:03
À : Quantum Espresso users Forum
Objet : Re: [QE-users] Wrong prediction for Pd-Pd bond length

It looks ok for a cluster of this size, but I am not an expert in 
nanoparticles, except for spin polarization: if Pd85 is diamagnetic I would 
expect neither spin nor starting_magnetization  keywords. You will have to run 
tests to check convergence with ecutrho and ecutwfc. Nobody can help you with 
this.


Best,

Pascal Boulet
—
Professor in computational chemistry - DEPARTMENT OF CHEMISTRY
Director of the Madirel laboratory
Aix-Marseille University - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 19 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr




Le 29 janv. 2019 à 03:08, Paolo Costa 
mailto:paolo.cost...@gmail.com>> a écrit :

Dear Pascal,

thanks a lot for your detailed answer.
I have a doubt regarding the occupation. You suggested me to change from 
smearing to fixed. Why?
Moreover, the Pd dimer is just a starting point since I have to calculate a 
larger cluster of Pd (e.g. Pd85). I need to compute adsoprtion energies of 
organic substrate on Pd85 cluster.
I read in lit. (J. Phys. Chem. A 2008, 112, 8911–8915) that Pd85 is a 
diamagnetic cluster, thus I will not run any spin-polarization calculation.
Do you have any advise for me on running efficiently such 'heavy' calculation? 
the following is the input file I prepared.

Thanks.

&CONTROL
 calculation   = "relax"
   prefix ='PdNP85'
forc_conv_thr =  1.0e-04
max_seconds   =  1.0e+14
nstep = 800
pseudo_dir= "/home/pcosta/pseudo"
verbosity ='high'
   disk_io ='none'
tprnfor   = .TRUE.
tstress   = .TRUE.
/

&SYSTEM
a =  3.5e+01
degauss   =  1.5e-02
ecutrho   =  1.84000e+02
ecutwfc   =  1.8400e+01
lda_plus_u= .FALSE.
ibrav = 1
nat   = 85
nspin = 1
ntyp  = 1
occupations   = "smearing"
smearing  = "gaussian"
starting_magnetization(1) =  2.0e-01
vdw_corr  = 'grimme-d3'
/

&ELECTRONS
conv_thr =  1.0e-08
diagonalization  = "david"
diago_david_ndim=2
mixing_ndim = 4
electron_maxstep = 800
startingpot  = "atomic"
startingwfc  = "atomic+random"
/

&IONS
ion_dynamics = "bfgs"
trust_radius_min=1e-5
/

K_POINTS {gamma}

ATOMIC_SPECIES
Pd106.42000  Pd.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
Pd 15.776820  15.903080  18.073770
Pd 13.861740  15.947890  16.372170
Pd 15.426330  16.891080  14.607090
Pd 17.339080  16.844820  16.311460
Pd 18.903660  17.788010  14.546390
Pd 19.237700  16.790950  18.028860
Pd 20.816440  17.748340  16.229570
Pd 17.689590  15.856780  19.778310
Pd 16.975260  17.828530  12.847760
Pd 18.570070  18.796940  11.026040
Pd 20.50  18.751390  12.742100
Pd 22.364760  18.706220  14.403920
Pd 19.600740  15.810070  21.482820
Pd 21.206620  16.763870  19.717150
Pd 22.748800  17.737590  17.835530
Pd 24.322110  18.688150  16.053790
Pd 11.886050  15.964270  14.712830
Pd 13.491300  16.916240  12.952550
Pd 15.004030  17.840610  11.205900
Pd 16.545790  18.780840   9.431780
Pd 10.275990  14.989220  16.543560
Pd 12.269750  14.998870  18.133740
Pd 14.170130  14.930450  19.899420
Pd 16.138350  14.920080  21.533320
Pd 18.056230  14.884320  23.208070
Pd 14.812290  19.063690  13.385100
Pd 16.379960  20.041440  11.613080
Pd 18.303760  20.017670  13.301860
Pd 16.728710  19.035300  15.082270
Pd 18.648070  19.012670  16.763720
Pd 15.156510  18.054700  16.859480
Pd 17.076040  18.034690  18.532810
Pd 13.234570  18.083640  15.155940
Pd 20.227600  19.993890  14.990690
Pd 22.151300  19.970120  16.679380
Pd 20.570710  18.988560  18.452590
Pd 18.987980  18.008990  20.217740
Pd 11.679690  17.105560  16.939740
Pd 13.591300  17.086050  18.604820
Pd 15.497560  17.050130

Re: [QE-users] restarting a noncolinear calculation LSDA potential: not possible with PAW?

2018-10-12 Thread BARRETEAU Cyrille

Dear all

Yes we have recently aslo been faced with this type of error with version 6.2.1 
and 6.3.
Strangely sometimes (also depending on the machine!) the calculation runs 
normallly although the warning message is present, but sometimes it just 
crashes.

It was not present in the previous version where the spin-polarization.dat file 
still existed.

We are working on a systematic study of  the magnetic anisotrop in various 
systems and we get these erratic crashes depending on small variation of the 
input parameters.

Cyrille





Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de Guido 
Menichetti [menichetti.gu...@gmail.com]
Envoyé : jeudi 11 octobre 2018 14:46
À : Quantum Espresso users Forum
Objet : Re: [QE-users] restarting a noncolinear calculation LSDA potential: not 
possible with PAW?

Dear all,

I met the same problem this morning using PAW pseudos.
I tried using the flag "lforcet=.true." and the error message was gone.
I do not think it solved the problem anyway. I will check the result with other 
pseudos.

Best regards,
Guido

Il giorno gio 11 ott 2018 alle ore 13:16 Paolo Giannozzi 
mailto:p.gianno...@gmail.com>> ha scritto:
On Thu, Oct 11, 2018 at 1:12 PM Christoph Wolf  
wrote:

 Error in routine read_scf (1):
 Reading PAW becsum

When changing PAW to NC pseudos it only throws the usual warning:

 Message from routine read_rhog:
 some spin components not found

Is this a bug or expected for PAW pseudos?

neither: nobody ever considered this case with PAW (USPP instead should work: 
see PP/examples/ForceTheorem_examplecase)

Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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Istituto Italiano di Tecnologia
Graphene Labs: Theory and technology of 2D materials
Address: Via Morego, 30, 16163 Genova
Email:   guido.meniche...@iit.it
 guido.meniche...@df.unipi.it
 menichetti.gu...@gmail.com

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Re: [QE-users] Problem in running magnetic force theorem example in QE 6.3

2018-07-12 Thread BARRETEAU Cyrille

The input/output files have changed in the last version.
spin-polarization.dat file do not exist anylonger...

everything is charge-density.dat

This is mentioned in the run file.

Cyrille




Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de Marcos 
Veríssimo Alves [marcos.verissimo.al...@gmail.com]
Envoyé : jeudi 12 juillet 2018 13:45
À : Quantum Espresso users Forum
Objet : [QE-users] Problem in running magnetic force theorem example in QE 6.3

Hello all,

I compiled QE 6.3 on our cluster, and I tried running the magnetic force 
theorem example in the PP examples folder, initially using the script. 
Apparently the file spin-polarization.dat is not created, since I get the 
following error when running the script:

cp: cannot stat 
`/home/users/mverissi/compile/qe-6.3/tempdir/sr.save/spin-polarization.dat': No 
such file or directory

I tried running pw.x on my own for the SCF calculation, and indeed the file is 
not created. Is there any special recommendation for compiling pw.x in order to 
create the spin polarization file, or any variable missing in the input file?

Best,

Marcos
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Re: [QE-users] Magnetic anisotropy energy in QE 6.3

2018-07-12 Thread BARRETEAU Cyrille

For the Co slab of the example I would suggest 20x20x1 kpoints for scf (no SOC) 
calculation and 40x40x1 kpoints for the nscf (with SOC) calculations.
But you should check convergence.

For bulk calculations MAE is extremely complicated to extract since in cubic 
systems the MAE is of the order of 10^(-5)eV!!! Almost impossible to achieve a 
converged result!

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : users [users-boun...@lists.quantum-espresso.org] de la part de Marcos 
Veríssimo Alves [marcos.verissimo.al...@gmail.com]
Envoyé : jeudi 12 juillet 2018 13:32
À : Quantum Espresso users Forum
Objet : Re: [QE-users] Magnetic anisotropy energy in QE 6.3

Thanks for the tip, Cyrille. Should it be increased in the SCF calculation or 
in the NSCF one? I would suppose the latter, but of course it's good to hear 
the opinion of an expert before wasting human and computer time.

Indeed, there's this paper by Daalderop et al. for bulk Fe, Ni and Co (if I'm 
not mistaken) where they highlight this - 100^3 k-points! I suppose that this 
would be equivalent to having a 100 x 100 x 100 Monkhorst-Pack grid?

>From your experience, maybe you could comment on the number of k-points needed 
>for my particular calculations. The system am working on is a Fe adatom on a 
>Cu2N surface over Cu(100). I am using a quite large vacuum layer, of about 18 
>Ang, along the z direction of a tetragonal cell - would a dense mesh of 
>k-points then need to be considered only for the kx and ky directions of the 
>BZ?

Best,

Marcos

On Thu, Jul 12, 2018 at 12:22 PM, BARRETEAU Cyrille 
mailto:cyrille.barret...@cea.fr>> wrote:
Of course to get reliable magnetic anisotropy you should drastically increase 
the number of Kpoints with respect to the example..

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : users 
[users-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>]
 de la part de Marcos Veríssimo Alves 
[marcos.verissimo.al...@gmail.com<mailto:marcos.verissimo.al...@gmail.com>]
Envoyé : jeudi 12 juillet 2018 12:10

À : Quantum Espresso users Forum
Objet : Re: [QE-users] Magnetic anisotropy energy in QE 6.3

Hello Cyrille and Paolo,

Thanks for the quick response. I was interested really about the inner 
workings, which should be described in the paper that Cyrille mentioned. I will 
take a look at it. The actual execution of the calculation should be quite 
straightforward, from what I saw yesterday in the examples folder.

Once again, thanks to both of you for the response. If I run into any problems 
I'll ask, but hopefully all will be fine.

Best,

Marcos

Em qui, 12 de jul de 2018 10:37, BARRETEAU Cyrille 
mailto:cyrille.barret...@cea.fr>> escreveu:
Hi Marcos

The implementation of the Force Theorem has been described in the following 
paper:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.205409

The procedure is the following:
first perform a scf calculation with scalar relativistic pseudo
then perform  nscf calculation with fully relativistic pseudo (option 
lforcet=.true., nosym=.true') starting from previous scf charge  
(startingpot='file') with various spin orientations (theta=0,90 for example)
Finally perform a projwfc calculation with  lforcet=.true. and the value of the 
Fermi level from the nscf calculation (same ef_0 for all calculations).

Then you get a file with the energy decomposed over the various atoms and 
orbitals of the system..
The anisotropy is obtained by difference between the different spin 
orientations.

hope it helps..

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : users 
[users-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>]
 de la part de Paolo Giannozzi 
[p.gianno...@gmail.com<mailto:p.gianno...@gmail.com>]
Envoyé : jeudi 12 juillet 2018 10:04
À : Quantum Espresso users Forum
Objet : Re: [QE-users] Magnetic anisotropy energy in QE 6.3

Re: [QE-users] Magnetic anisotropy energy in QE 6.3

2018-07-12 Thread BARRETEAU Cyrille

Of course to get reliable magnetic anisotropy you should drastically increase
the number of Kpoints with respect to the example..

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : users [users-boun...@lists.quantum-espresso.org] de la part de Marcos
Veríssimo Alves [marcos.verissimo.al...@gmail.com]
Envoyé : jeudi 12 juillet 2018 12:10
À : Quantum Espresso users Forum
Objet : Re: [QE-users] Magnetic anisotropy energy in QE 6.3

Hello Cyrille and Paolo,

Thanks for the quick response. I was interested really about the inner
workings, which should be described in the paper that Cyrille mentioned. I will
take a look at it. The actual execution of the calculation should be quite
straightforward, from what I saw yesterday in the examples folder.

Once again, thanks to both of you for the response. If I run into any problems
I'll ask, but hopefully all will be fine.

Best,

Marcos

Em qui, 12 de jul de 2018 10:37, BARRETEAU Cyrille
mailto:cyrille.barret...@cea.fr>> escreveu:
Hi Marcos

The implementation of the Force Theorem has been described in the following
paper:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.205409

The procedure is the following:
first perform a scf calculation with scalar relativistic pseudo
then perform nscf calculation with fully relativistic pseudo (option
lforcet=.true., nosym=.true') starting from previous scf charge
(startingpot='file') with various spin orientations (theta=0,90 for example)
Finally perform a projwfc calculation with lforcet=.true. and the value of the
Fermi level from the nscf calculation (same ef_0 for all calculations).

Then you get a file with the energy decomposed over the various atoms and
orbitals of the system..
The anisotropy is obtained by difference between the different spin
orientations.

hope it helps..

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)
email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : users
[users-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>]
de la part de Paolo Giannozzi
[p.gianno...@gmail.com<mailto:p.gianno...@gmail.com>]
Envoyé : jeudi 12 juillet 2018 10:04
À : Quantum Espresso users Forum
Objet : Re: [QE-users] Magnetic anisotropy energy in QE 6.3

here? PP/examples/ForceTheorem_example/

On Thu, Jul 12, 2018 at 10:01 AM, Marcos Veríssimo Alves
mailto:marcos.verissimo.al...@gmail.com>>
wrote:
Hi all,

Browsing QE 6.3's documentation, I saw that MAE can be calculated as a
post-processing step to a pw.x scf calculation. What is the exact procedure
followed? I.e., in the post-processing calculation is the spin density rotated,
and then SOC is included? Is there any reference that details the procedure
used when the MFT is applied in Espresso?

Best regards,

Marcos

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--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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Re: [QE-users] Magnetic anisotropy energy in QE 6.3

2018-07-12 Thread BARRETEAU Cyrille

Hi Marcos

The implementation of the Force Theorem has been described in the following 
paper:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.205409

The procedure is the following:
first perform a scf calculation with scalar relativistic pseudo
then perform  nscf calculation with fully relativistic pseudo (option 
lforcet=.true., nosym=.true') starting from previous scf charge  
(startingpot='file') with various spin orientations (theta=0,90 for example)
Finally perform a projwfc calculation with  lforcet=.true. and the value of the 
Fermi level from the nscf calculation (same ef_0 for all calculations).

Then you get a file with the energy decomposed over the various atoms and 
orbitals of the system..
The anisotropy is obtained by difference between the different spin 
orientations.

hope it helps..

Cyrille



Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de Paolo 
Giannozzi [p.gianno...@gmail.com]
Envoyé : jeudi 12 juillet 2018 10:04
À : Quantum Espresso users Forum
Objet : Re: [QE-users] Magnetic anisotropy energy in QE 6.3

here? PP/examples/ForceTheorem_example/

P.

On Thu, Jul 12, 2018 at 10:01 AM, Marcos Veríssimo Alves 
mailto:marcos.verissimo.al...@gmail.com>> 
wrote:
Hi all,

Browsing QE 6.3's documentation, I saw that MAE can be calculated as a 
post-processing step to a pw.x scf calculation. What is the exact procedure 
followed? I.e., in the post-processing calculation is the spin density rotated, 
and then SOC is included? Is there any reference that details the procedure 
used when the MFT is applied in Espresso?

Best regards,

Marcos

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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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Re: [QE-users] problem computing cholesky

2018-07-05 Thread BARRETEAU Cyrille

Thanks for the tip but in my case the problem occurs only in the non-scf 
calculation (with relativistic pseudo) starting from scf scalar relativistic 
charges.
The scf runs smoothly.

Cyrille



Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de Christoph 
Wolf [wolf.christoph@qns.science]
Envoyé : jeudi 5 juillet 2018 14:13
À : Quantum Espresso users Forum
Objet : Re: [QE-users] problem computing cholesky

I found that (for surface calculations) the cholesky problem occurs frequently 
when the slab is not relaxed. A "quick and dirty" solution is to first relax 
the slab a bit with very low convergence (something horribly low like 1e-3). 
Then re-run with proper 1e-12 or whatever works. Seems as if an unfortunate 
starting position can cause a lot of problems and 1-2% of change of position 
already helps.

- mixing_beta~0.05
- diagonalization='cg'
- mixing_mode='local-TF'

are the other usual suspects. I think the problem occurs more often with NC pp 
than US/PAW but I have not systematically investigated that.

HTH!
Chris

On Thu, Jul 5, 2018 at 7:00 PM, 
mailto:users-requ...@lists.quantum-espresso.org>>
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Today's Topics:

   1. Behaviour of total force in vc-relax (Chandler Bennett)
   2. Shifting of Fermi level by applying bi-axial strain
  (Rajneesh Chaurasiya)
   3. problem computing cholesky (BARRETEAU Cyrille)
   4. Re: Shifting of Fermi level by applying bi-axial strain
  (Paolo Giannozzi)
   5. Re: problem computing cholesky (Paolo Giannozzi)
   6. wfck2r.x (Zahra Torbatian)
   7. Error in routine postproc (17) :reading inputpp namelist
  (=?ISO-8859-1?B?amliaWFvbGk=?=)
   8. Re: Shifting of Fermi level by applying bi-axial strain
  (Rajneesh Chaurasiya)


--

Message: 1
Date: Wed, 4 Jul 2018 13:05:11 -0400
From: Chandler Bennett mailto:mcben...@ncsu.edu>>
To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
Subject: [QE-users] Behaviour of total force in vc-relax
Message-ID:

mailto:calqs3j1kro8y_rmm2qzjke1p5f_7pk%2blptnv65yquqhr3st...@mail.gmail.com>>
Content-Type: text/plain; charset="utf-8"

 Hi,

I am seeing something that seems bizarre in a vc-relax calculation
(celldofree='shape') using pw.x. Notice below where I show the total force
and the pressure at each ionic step of the calculation. Notice that at step
14 or so that things seem nearly converged, then suddenly after this point
the magnitude of the pressure begins to drop significantly and the total
force begins to increase significantly. Furthermore, the value of the
pressure that the calculation converges to at the end is *larger* than a
similar calculation that runs with a *smaller* cell volume (everything else
being equal).

Also, for my runs, I have set tprnfor = .true. in my inputs. Are there any
ideas for what is going on here?

 Total force = 0.059366 Total SCF correction = 0.005464P=
-210.32
 Total force = 0.048261 Total SCF correction = 0.001504P=
-199.54
 Total force = 0.034713 Total SCF correction = 0.000255P=
-198.63
 Total force = 0.010340 Total SCF correction = 0.003548P=
-184.73
 Total force = 0.009330 Total SCF correction = 0.000324P=
-184.72
 Total force = 0.012479 Total SCF correction = 0.000263P=
-180.49
 Total force = 0.010120 Total SCF correction = 0.000219P=
-188.10
 Total force = 0.006841 Total SCF correction = 0.000685P=
-180.12
 Total force = 0.005409 Total SCF correction = 0.000239P=
-182.81
 Total force = 0.005971 Total SCF correction = 0.000538P=
-186.34
 Total force = 0.006673 Total SCF correction = 0.000362P=
-184.00
 Total force = 0.007914 Total SCF correction = 0.000232P=
-182.99
 Total force = 0.007067 Total SCF correct

[QE-users] problem computing cholesky

2018-07-05 Thread BARRETEAU Cyrille

Dear QE users & developers

I am facing a a problem when trying to perform magneto-crrystalline anisotropy 
calculation using the Force-Theorem implementation of QE (as explained in the 
Force Theorem example).
I first perform the scf calculation (scalar relativistic pseudo) that runs 
smoothly. The problem arises in the nscf calculation (relativistic pseudo) 
starting from the previous scf scalar relativistic charge-density.dat.

The calculation very often fails due to problem in computing cholesky.
This occurs in a rather erratic way depending on tiny changes in the input 
parameters or even on the number of nodes on the which the calculation is 
performed. I have tried changing the diagonalization technique (cg or david), 
increasing the diago_thr_init, other relativistic pseudo etc...But I could not 
find a reliable solution that systematically solves the problem.

I have another question related to the restarting nscf from previous scf scalar 
relativistic.
In the new version of qe (6.2.1) I got a warning message: "some spin components 
not found".
Should I worry about this message?

Thanks
Cyrille




Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

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Re: [Pw_forum] Restart from previous run

2018-02-13 Thread BARRETEAU Cyrille

Dear Sylwia

The idea of the Force theorem (implemented by Alexander Smogunox in QE) is more 
or less to treat the SOC as a small perturbation.
The  total energy (or rather its variation) is given by the band energy term 
after a single diagonalization (with SOC but starting from scf potential 
without SOC)
This is explained in:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.205409

In addition this band energy term can be decomposed in atomic/orbital 
contributions as also explained in
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.247203

Best wishes

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Sylwia Golab [sylwia.go...@fis.agh.edu.pl]
Envoyé : mardi 13 février 2018 17:14
À : pw_forum@pwscf.org
Objet : Re: [Pw_forum] Restart from previous run

Dear Mr Paulatto and Mr Gianozzi,

thank you for your replies.
In example with Force Theorem there are fully-relativistic nscf calculations 
based on  scalar-relativistic scf calculations. As far as I know, scf potential 
should be also calculated with SOC to get correct potential. Am I wrong?

I tried to use the 'filepot' parameter and it seems to work (e.g. I did not get 
errors), but with this parameter the scf cycle was only of 1 iteration shorter 
than "normal" scf cycle with SOC.

Best wishes,
Sylwia

--

Message: 7
Date: Wed, 7 Feb 2018 21:58:01 +0100
From: Paolo Giannozzi 
Subject: Re: [Pw_forum] Restart from previous run
To: PWSCF Forum 
Message-ID:

Content-Type: text/plain; charset="utf-8"

On Wed, Feb 7, 2018 at 8:13 PM, Lorenzo Paulatto  wrote:

> 1) when one want to include SOC. It would be great if one could start
> > from potential already calculated without SOC instead of potential of
> > free atoms. Is it possible just by mode 'restart'?
>
> no
>

It might be actually possible. Something similar is used in one of the
examples
(PP/examples/ForceTheorem_example)

> but increasing the number of k-points may increase the number of plane
> waves,

which would break reading the potential in G-space.
>

actually it is the charge density that is read. The G-vector grid for the
charge density
should not depend upon the number of k-points.

If I remember correctly the new file format writes in G-space, the old one
> used real

space, but I'm not 100% sure.
>

correct

Paolo
--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] vc-relax & cell_dofree

2017-07-27 Thread BARRETEAU Cyrille

OK thanks Paolo that's clear now.
Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Paolo Giannozzi [p.gianno...@gmail.com]
Envoyé : jeudi 27 juillet 2017 13:17
À : PWSCF Forum
Objet : Re: [Pw_forum] vc-relax & cell_dofree

It is easier to figure out what the various "cell_dofree" options do from the 
code than from the documentation: look for routine 'init_dofree" in 
Modules/cell_base.f90 (iforceh(i,j)=0 means "keep component i of basis vector j 
fixed")

Paolo

On Tue, Jul 25, 2017 at 12:19 PM, BARRETEAU Cyrille 
mailto:cyrille.barret...@cea.fr>> wrote:
Thanks for your reply but I am still not very sure I understand well the 
difference between the two options:
'xy' : only v1_x and v2_y are moved
'2Dxy' : only x and y components are allowed to change

When the vectors v1 and v2 are not orthogonal (which is my case) the option 
'xy' is not appropriate ?

Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org> 
[pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org>] de la part de 
Thomas Brumme 
[thomas.bru...@uni-leipzig.de<mailto:thomas.bru...@uni-leipzig.de>]
Envoyé : mardi 25 juillet 2017 11:32
À : pw_forum@pwscf.org<mailto:pw_forum@pwscf.org>
Objet : Re: [Pw_forum] vc-relax & cell_dofree


Dear Cyrille,


from the input description:

'xy' : only v1_x and v2_y are moved

'2Dxy' : only x and y components are allowed to change

Thus, even in the case of cell_dofree='xy' I think the cell will change. 
Anyway, the deviation from 120 DEG is quite small (119.43 DEG if I'm not wrong) 
- I don't know if this could be do to numerical issues. Maybe try starting a 
new relaxation with a hexagonal cell but smaller in-plane lattice vector of 
~99.1%


Cheerio


Thomas

On 07/25/17 09:08, BARRETEAU Cyrille wrote:
Dear QE community

I have a question related to vc-relax and the option cell_dofree.
I want to relax a 2D metal-organic framework (MOF) with hexagonal lattice 
(ibrav=4)
Could you please explain what is the difference between cell-dofree=xy and 
cell_dofree=2Dxy?

I have noticed that when using cell_dofree=2Dxy the final CELL_PARAMETER is no 
longer perfectly hexagonal (see below). Should I use cell_dofree=xy instead and 
why?

final:
CELL_PARAMETERS (alat= 25.44640422)
   0.990921488  -0.000187347   0.0
  -0.495622997   0.858299558   0.0
   0.0   0.0   0.742630080

Thanks in advance

Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/





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Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.bru...@uni-leipzig.de<mailto:thomas.bru...@uni-leipzig.de>


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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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Re: [Pw_forum] vc-relax & cell_dofree

2017-07-25 Thread BARRETEAU Cyrille

Thanks for your reply but I am still not very sure I understand well the 
difference between the two options:
'xy' : only v1_x and v2_y are moved
'2Dxy' : only x and y components are allowed to change

When the vectors v1 and v2 are not orthogonal (which is my case) the option 
'xy' is not appropriate ?

Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Thomas Brumme [thomas.bru...@uni-leipzig.de]
Envoyé : mardi 25 juillet 2017 11:32
À : pw_forum@pwscf.org
Objet : Re: [Pw_forum] vc-relax & cell_dofree


Dear Cyrille,


from the input description:

'xy' : only v1_x and v2_y are moved

'2Dxy' : only x and y components are allowed to change

Thus, even in the case of cell_dofree='xy' I think the cell will change. 
Anyway, the deviation from 120 DEG is quite small (119.43 DEG if I'm not wrong) 
- I don't know if this could be do to numerical issues. Maybe try starting a 
new relaxation with a hexagonal cell but smaller in-plane lattice vector of 
~99.1%


Cheerio


Thomas

On 07/25/17 09:08, BARRETEAU Cyrille wrote:
Dear QE community

I have a question related to vc-relax and the option cell_dofree.
I want to relax a 2D metal-organic framework (MOF) with hexagonal lattice 
(ibrav=4)
Could you please explain what is the difference between cell-dofree=xy and 
cell_dofree=2Dxy?

I have noticed that when using cell_dofree=2Dxy the final CELL_PARAMETER is no 
longer perfectly hexagonal (see below). Should I use cell_dofree=xy instead and 
why?

final:
CELL_PARAMETERS (alat= 25.44640422)
   0.990921488  -0.000187347   0.0
  -0.495622997   0.858299558   0.0
   0.0   0.0   0.742630080

Thanks in advance

Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/





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--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.bru...@uni-leipzig.de<mailto:thomas.bru...@uni-leipzig.de>

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[Pw_forum] vc-relax & cell_dofree

2017-07-25 Thread BARRETEAU Cyrille

Dear QE community

I have a question related to vc-relax and the option cell_dofree.
I want to relax a 2D metal-organic framework (MOF) with hexagonal lattice 
(ibrav=4)
Could you please explain what is the difference between cell-dofree=xy and 
cell_dofree=2Dxy?

I have noticed that when using cell_dofree=2Dxy the final CELL_PARAMETER is no 
longer perfectly hexagonal (see below). Should I use cell_dofree=xy instead and 
why?

final:
CELL_PARAMETERS (alat= 25.44640422)
   0.990921488  -0.000187347   0.0
  -0.495622997   0.858299558   0.0
   0.0   0.0   0.742630080

Thanks in advance

Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


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Re: [Pw_forum] Band Energy?

2017-03-03 Thread BARRETEAU Cyrille

Hi Ryky

In electrons.f90 you will find that the one-electron that is plotted is not the 
eband but (eband+deband)
   WRITE( stdout, 9060 ) &
( eband + deband ), ehart, ( etxc - etxcc ), ewld

If you want to extract the eband alone you should modify the code to print 
eband.

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de Ryky 
Nelson [nelson.r...@gmail.com]
Envoyé : vendredi 3 mars 2017 09:23
À : PWSCF Forum
Objet : Re: [Pw_forum] Band Energy?

Hi Lorenzo,

thanks for the response. However, it doesn't seem the quantity I'm looking for. 
By any chance do you know where I can find a detailed description of these 
terms (one-electron, hartree, xc, etc.), perhaps in some documentation? Thanks 
again!

Best,
Ryky

Ryky Nelson
Institut für Anorganische Chemie
RWTH Aachen University

On Thu, Mar 2, 2017 at 12:26 PM, Lorenzo Paulatto 
mailto:lorenzo.paula...@impmc.upmc.fr>> wrote:
On Thursday, March 2, 2017 10:36:22 AM CET Ryky Nelson wrote:
> could anyone tell me if QE writes out band energy, i.e. the sum of
> kohn-sham eigenvalues up to the fermi level, somewhere in one of its output
> files? I was trying to find it in stdout but it's not there. Or is there a
> way, perhaps by setting up a flag, to to tell pw.x to print this value?
> Thanks in advance!

I think the "one-electron energy" term, printed on output, is what you're
looking for. You cna have it printed at each iteration, setting iprint=1

hth

--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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Re: [Pw_forum] How to improve the DOS plot?

2016-07-22 Thread BARRETEAU Cyrille

Dear Rolly

I guess you are using a very small broadening to plot your DOS.
You should increase it to get smoother curves.

good luck

Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/



De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Rolly Ng [roll...@gmail.com]
Envoyé : vendredi 22 juillet 2016 09:10
À : PWSCF Forum
Objet : [Pw_forum] How to improve the DOS plot?

Dear QE experts,

I have managed to do spin polarized calculation on gold-doped graphene
supercell with total of 72 atoms. There are 71 carbon atoms and 1 gold
atom at the center of the supercell.

I did scf with 6x6x1 (automatic) k-points, then nscf with 6x6x1 and
12x12x1 (automatic) k-points respectively. I believe the denser the
k-points, the better the DOS plot. Then I did dos.x and it produced the
plot.

However, I found there are lots of noise (oscillations) in the DOS in
comparison to the 6x6x1 k-points we did previously with DMol3. The DMol3
is much smoother than that of QE v5.3.0. I am attaching both output
plots, how can I improve the smoothness of the DOS plot?

I know increasing the k-points for nscf calculation does help but it
take 120GB of RAM to run 12x12x1 and it is impossible to increase the
k-point density indefinitely.

Thanks for your advice,
Rolly

--
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538


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Re: [Pw_forum] noncolin variable for scalar relativistic pseudopotentials

2016-03-04 Thread BARRETEAU Cyrille

You can use noncolin=true in two cases:

- If you expect that the magnetic configuration of your system is non 
collinear. In that case you don't need to have a relativistic pseudo. This 
situation can occur when you have magnetic frustration in your system.

- when you want to include spin-orbit coupling and look at quantities like the 
magnetic anisotropy.
In that case your need a relativistic pseudo.

But if you want to do standard collinear spin polarized calculation just use 
noncolin=false (default value)

Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Lorenzo Paulatto [lorenzo.paula...@impmc.upmc.fr]
Envoyé : vendredi 4 mars 2016 09:40
À : PWSCF Forum
Objet : Re: [Pw_forum] noncolin variable for scalar relativistic 
pseudopotentials


You can use either, but you won't get much benefit from noncolin=.true. if you 
don't use full relativistic pseudos. Also, noncolinear calculations are more 
expensive, and some features are not implemented in this case.

On 4 Mar 2016 3:32 a.m., "Mingchao Wang" 
mailto:wmc1...@gmail.com>> wrote:
Dear Dr. Clavijo,

Thank you for your helpful information. My concern is about the setting of 
noncolin variable. My question is: If I use scalar-relativistic 
pseudopotentials for all atoms of CH3NH3PbI3, should I use noncolin=.TRUE or 
noncolin=.FALSE? Now I am not quite whether scalar-relativistic 
pseudopotentials directly include the nonlinear calculation.

Regards,

MC Wang

On Thu, Mar 3, 2016 at 8:42 PM, Josue Itsman Clavijo Penagos 
mailto:jiclavi...@unal.edu.co>> wrote:
Dear Mingchao Wang, as far as i know, the best case is to use Pseudopotentials 
of the same kind for all atoms, and preferably full-relativistic, so the 
spin-orbit coupling can be accurately taken into account, since it its known 
that Eg calculated without relativistic spin-orbit coupling is , although not 
very different that the no-relativistic calculated one due to cancelling over- 
and under- estimation issues in non-relativistic pseudopotentials, not a good 
obtained one. Long words short: you're getting a Eg value from a not so much 
physically accurate calculation framework.

On the other hand, you not need to use H atoms to calculate Band Structure, 
since their contribution is only in the deep levels of valence and conduction 
bands (not near the band gap), unless you are into studying deep band structure 
actually.

Finalliy, I think that noncolin=true is a must for spin-orbit calculations in 
pw.x , but i'm not 100% sure if that's true for an hybrid inorganic-organic 
system such as a CH3NH3PbI3 unit cell crystal at any temperature and crystal 
system of those this material can form.

Anyway, Would you mind to put your pw input file, so i can compare my 
calculations with yours, since i'm currently working on the same system? that 
would be very very helpful to me and for others fellows in the forum and all 
would help you more and better, also.

Best regards,

Josué Clavijo, PhD.
Assistant Professor
Universidad Nacional de Colombia
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Re: [Pw_forum] AFM calculation

2015-11-19 Thread BARRETEAU Cyrille

Dear Yuanqing Wang

You should be more specific about your system if you want an answer!
Give at least an input file.

Cyrille



Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/



De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de ＷＡＮＧ 
ＹＵＡＮＱＩＮＧ [yuanqing.w...@riken.jp]
Envoyé : jeudi 19 novembre 2015 10:06
À : pw_forum@pwscf.org
Objet : [Pw_forum] AFM calculation

Dear all,

I have some questions about the AFM calculations. In the examples QE gave, they 
use NiO with one plane of Ni spin up, with the other spin down. However, in my 
case, I calculate the slab model, and I just chose two atoms on the surface 
spin up and another two atoms on the surface spin down while there are still 
some atoms in the second and third layer in the up spin. So, I am not sure if 
this kind of random specification is reasonable or meaningful. Or, should we 
specify the up spin and down spin in different plane? Thank you in advance.

Best regards,

Yuanqing Wang

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Re: [Pw_forum] "orbital projected" band structure

2015-09-15 Thread BARRETEAU Cyrille

Dear Sharma

I guess what you want to do is plotting a band-structure where the size of the 
bands is proportional to their weight on a given orbital/atom.
I am not sure that this tool is implemented in QE but you can write a program 
that reads the output of projwfc giving the weight of each eigenfunction 
projected on the pseudo-atomic wave functions.

You can find an example of such analysis in our paper
http://iopscience.iop.org/article/10.1088/0953-8984/25/14/146002/meta

I once wrote such  a program but the best is probably to do it yourself.
If you have any problem you can ask me I might be able to find my old and ugly 
program:-)

Good luck

Cyrille





Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Sharma SRK Chaitanya Yamijala [sharmajnc...@gmail.com]
Envoyé : mardi 15 septembre 2015 06:42
À : pw_forum@pwscf.org
Objet : Re: [Pw_forum] "orbital projected" band structure


Dear Jeff,

Thanks for the explanation and for your time. What you have explained is true 
to understand PDOS. But, I need "projected-Bandstructure" not projected-DOS.

For your information:

For each L there is information inside the PDOS files (i.e. #atm files) for 
each 'm' value. The last 3 coloumns if l=1 i.e. for p-orbitals.


Thank you once again for your time,

Sincerely,

Sharma.









Chaitanya Sharma,
Prof. Pati's group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*

On Mon, Sep 14, 2015 at 3:28 PM, Sharma SRK Chaitanya Yamijala 
mailto:sharmajnc...@gmail.com>> wrote:
Dear all,

Can some one guide me on how to achieve orbital projected band structure. I 
have seen projwfc.x and I only k-resolved dos.

Thanking you for your help,
Sincerely,
Sharma.








Chaitanya Sharma,
Prof. Pati's group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*

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Re: [Pw_forum] magnetic anisotropy calculation using fully-relativistic PPs

2015-09-13 Thread BARRETEAU Cyrille

This general to any DFT method.
Just compare the total energy of your system (~50 000eV) to the precision you 
wish to achieve below 10^(-5)eV...

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
peter [petercybert...@gmail.com]
Envoyé : dimanche 13 septembre 2015 19:20
À : pw_forum@pwscf.org
Objet : Re: [Pw_forum] magnetic anisotropy calculation using fully-relativistic 
PPs

Hi Cyrille,

Thank you for sharing this! But is it impossible for the method implemented in 
pwscf, or for all methods based on DFT?

best,
Yun-Peng

On 09/13/2015 03:19 AM, BARRETEAU Cyrille wrote:
Hi Yun-Peng

If your objective is really to determine quantitatively the value of the 
magnetic anisotropy I think that it is an impossible task to get a precision of 
0.01meV!!!

Already below 0.1meV it is quite delicate but 0.01meV is just hopeless!

Good luck
Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>  
/cyr...@nanotech.dtu.dk<mailto:cyr...@nanotech.dtu.dk>
Web: <http://iramis.cea.fr/Pisp/cyrille.barreteau/> 
http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org> 
[pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org>] de la part de 
peter [petercybert...@gmail.com<mailto:petercybert...@gmail.com>]
Envoyé : samedi 12 septembre 2015 23:33
À : pw_forum@pwscf.org<mailto:pw_forum@pwscf.org>
Objet : Re: [Pw_forum] magnetic anisotropy calculation using fully-relativistic 
PPs

Hi Cyrille,
Since magnetic anisotropy energy is very small (~0.01 meV per atom in my 
system), do I need to use higher cutoff energies to account for such small 
energy scale?

best,
Yun-Peng

On 09/12/2015 03:30 PM, BARRETEAU Cyrille wrote:
Dear Yun-Peng,

>From experience I can just say that calculation using fully-relativistic PP 
>can be really difficult to converge and sometimes almost impossible to achieve 
>the desired accuracy (especially since magneto-crystalline anisotropy requires 
>very strict convergence thresholds). You can play with broadening and k points 
>sampling.

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: <mailto:cyrille.barret...@cea.fr> 
cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>  
/<mailto:cyr...@nanotech.dtu.dk>cyr...@nanotech.dtu.dk<mailto:cyr...@nanotech.dtu.dk>
Web: <http://iramis.cea.fr/Pisp/cyrille.barreteau/> 
<http://iramis.cea.fr/Pisp/cyrille.barreteau/> 
http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org> 
[<mailto:pw_forum-boun...@pwscf.org>pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org>]
 de la part de yuewen.fang 
[<mailto:yuewen.f...@gmail.com>yuewen.f...@gmail.com<mailto:yuewen.f...@gmail.com>]
Envoyé : samedi 12 septembre 2015 20:42
À : pw_forum
Objet : Re: [Pw_forum] magnetic anisotropy calculation using fully-relativistic 
PPs

Hi, Yun-Peng,

Thanks for your feedback. It depends on the matter which you are interested in. 
 I think this paper (Phys. Rev. B 86, 085135 (2012)) can help you.

Bests
Fang

Yue-Wen FANG, PhD candidate
East China Normal University<http://english.ecnu.edu.cn/>

< peter<mailto:petercybert...@gmail.com>> 2015-09-13 02:16:28 wrote:
Thank you for your suggestions!
I tried using a small mixing beta (0.1~0.2), and tried using reasonable cutoff 
energies (ecutwfc=50, ecutrho=500), now the convergence is much better than 
before (converged down to 10^-6 Ry).
Another question is, I can find ultra-soft and

Re: [Pw_forum] magnetic anisotropy calculation using fully-relativistic PPs

2015-09-13 Thread BARRETEAU Cyrille

Hi Yun-Peng

If your objective is really to determine quantitatively the value of the 
magnetic anisotropy I think that it is an impossible task to get a precision of 
0.01meV!!!

Already below 0.1meV it is quite delicate but 0.01meV is just hopeless!

Good luck
Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
peter [petercybert...@gmail.com]
Envoyé : samedi 12 septembre 2015 23:33
À : pw_forum@pwscf.org
Objet : Re: [Pw_forum] magnetic anisotropy calculation using fully-relativistic 
PPs

Hi Cyrille,
Since magnetic anisotropy energy is very small (~0.01 meV per atom in my 
system), do I need to use higher cutoff energies to account for such small 
energy scale?

best,
Yun-Peng

On 09/12/2015 03:30 PM, BARRETEAU Cyrille wrote:
Dear Yun-Peng,

>From experience I can just say that calculation using fully-relativistic PP 
>can be really difficult to converge and sometimes almost impossible to achieve 
>the desired accuracy (especially since magneto-crystalline anisotropy requires 
>very strict convergence thresholds). You can play with broadening and k points 
>sampling.

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>  
/cyr...@nanotech.dtu.dk<mailto:cyr...@nanotech.dtu.dk>
Web: <http://iramis.cea.fr/Pisp/cyrille.barreteau/> 
http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org> 
[pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org>] de la part de 
yuewen.fang [yuewen.f...@gmail.com<mailto:yuewen.f...@gmail.com>]
Envoyé : samedi 12 septembre 2015 20:42
À : pw_forum
Objet : Re: [Pw_forum] magnetic anisotropy calculation using fully-relativistic 
PPs

Hi, Yun-Peng,

Thanks for your feedback. It depends on the matter which you are interested in. 
 I think this paper (Phys. Rev. B 86, 085135 (2012)) can help you.

Bests
Fang

Yue-Wen FANG, PhD candidate
East China Normal University<http://english.ecnu.edu.cn/>

< peter<mailto:petercybert...@gmail.com>> 2015-09-13 02:16:28 wrote:
Thank you for your suggestions!
I tried using a small mixing beta (0.1~0.2), and tried using reasonable cutoff 
energies (ecutwfc=50, ecutrho=500), now the convergence is much better than 
before (converged down to 10^-6 Ry).
Another question is, I can find ultra-soft and PAW pseudopotentials, which one 
is better for spin-orbit calculations? I am using PBE XC functional.

best,
Yun-Peng

On 09/11/2015 08:08 PM, yuewen.fang wrote:
Dear Yun-Peng,

Plz try to decrease mixing and perform some convergence tests for your cutoff 
energy to remove the oscillation of the energy! In addition, this oscillation 
could also be caused by the unreasonable smearing methods for metals.

Bests
Fang

Sent from YoMail<http://www.yomail.com/?utm_source=signature>

< Peter Cybertron<mailto:petercybert...@gmail.com>> 2015-09-12 03:10:31 wrote:
Hi,

I am working in University of Florida as a postdoc.
I am exploring the spin-orbital calculations using pwscf, and I
encounter a very slow convergence like this:
> grep estimated scf.out
estimated scf accuracy < 0.0004 Ry
... (100 similar lines)
estimated scf accuracy < 0.0003 Ry
> grep "total energy" scf.out
...
total energy = -3667.91077719 Ry
total energy = -3667.91078176 Ry
total energy = -3667.91077642 Ry
total energy = -3667.91078300 Ry

Although the convergence of total energy seems OK (down to 0.1 Ry ~
0.0001 eV = 0.1 meV), I still feel uncomfortable since I never encounter
such a problem without spin-orbit interactions.

I downloaded the ultrasoft and PAW pseudopotentials from PSLib and I am
using the PBE flavor of XC functional. The system I am studying is a two
dimensional magnetic insulator.

The parameters I am using are:
constrained_magnetization = 'total direction'
fixed_magnetization(3) = 0.0
lambda = 0.2
ecutwfc = 30.0 ,
ecutrho = 300.0 ,

Re: [Pw_forum] magnetic anisotropy calculation using fully-relativistic PPs

2015-09-12 Thread BARRETEAU Cyrille

Dear Yun-Peng,

>From experience I can just say that calculation using fully-relativistic PP 
>can be really difficult to converge and sometimes almost impossible to achieve 
>the desired accuracy (especially since magneto-crystalline anisotropy requires 
>very strict convergence thresholds). You can play with broadening and k points 
>sampling.

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
yuewen.fang [yuewen.f...@gmail.com]
Envoyé : samedi 12 septembre 2015 20:42
À : pw_forum
Objet : Re: [Pw_forum] magnetic anisotropy calculation using fully-relativistic 
PPs

Hi, Yun-Peng,

Thanks for your feedback. It depends on the matter which you are interested in. 
 I think this paper (Phys. Rev. B 86, 085135 (2012)) can help you.

Bests
Fang

Yue-Wen FANG, PhD candidate
East China Normal University

< peter> 2015-09-13 02:16:28 wrote:
Thank you for your suggestions!
I tried using a small mixing beta (0.1~0.2), and tried using reasonable cutoff 
energies (ecutwfc=50, ecutrho=500), now the convergence is much better than 
before (converged down to 10^-6 Ry).
Another question is, I can find ultra-soft and PAW pseudopotentials, which one 
is better for spin-orbit calculations? I am using PBE XC functional.

best,
Yun-Peng

On 09/11/2015 08:08 PM, yuewen.fang wrote:
Dear Yun-Peng,

Plz try to decrease mixing and perform some convergence tests for your cutoff 
energy to remove the oscillation of the energy! In addition, this oscillation 
could also be caused by the unreasonable smearing methods for metals.

Bests
Fang

Sent from YoMail

< Peter Cybertron> 2015-09-12 03:10:31 wrote:
Hi,

I am working in University of Florida as a postdoc.
I am exploring the spin-orbital calculations using pwscf, and I
encounter a very slow convergence like this:
> grep estimated scf.out
estimated scf accuracy < 0.0004 Ry
... (100 similar lines)
estimated scf accuracy < 0.0003 Ry
> grep "total energy" scf.out
...
total energy = -3667.91077719 Ry
total energy = -3667.91078176 Ry
total energy = -3667.91077642 Ry
total energy = -3667.91078300 Ry

Although the convergence of total energy seems OK (down to 0.1 Ry ~
0.0001 eV = 0.1 meV), I still feel uncomfortable since I never encounter
such a problem without spin-orbit interactions.

I downloaded the ultrasoft and PAW pseudopotentials from PSLib and I am
using the PBE flavor of XC functional. The system I am studying is a two
dimensional magnetic insulator.

The parameters I am using are:
constrained_magnetization = 'total direction'
fixed_magnetization(3) = 0.0
lambda = 0.2
ecutwfc = 30.0 ,
ecutrho = 300.0 ,
occupations = 'smearing' ,
degauss = 0.005,
smearing = 'mv' ,
nosym=.true.
mixing_mode = 'local-TF' ,
mixing_beta = 0.9 ,
diagonalization = 'david' ,

Which parameter on earth keep my calculations non-converged?

Best,
Yun-Peng
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Re: [Pw_forum] How to calculate elastic constants?

2015-07-07 Thread BARRETEAU Cyrille

There is a rather detailed paper by Mehl et al where you should find plenty of 
technical details on how to compute elastic constants...
http://www.researchgate.net/publication/2644557_First_Principles_Calculations_of_Elastic_Properties_of_Metals

good luck.

Cyrille

Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
stefano de gironcoli [degir...@sissa.it]
Envoyé : mardi 7 juillet 2015 16:56
À : PWSCF Forum
Objet : Re: [Pw_forum] How to calculate elastic constants?

I would use the strain-stress relationship to extract the elastic
constants from distorted
crystals. pay attention to properly include relaxation of internal
degrees of freedom
stefano

On 07/07/2015 15:42, Mojtaba Mirseraji wrote:
> Dear ESPRESSO users and developers
>
> I want to know how to calculate elastic constants (C33, C12, C13,C44,C66 ...) 
> !
> Do you have any good paper that explain them step by step and easily?
>
> Regards
>
> Mojtaba Mirseraji
> Ph.D. Candidate
> Physics Department
> Arak Univ.
> I.R.IRAN
>
> On 6/23/15, Mojtaba Mirseraji  wrote:
>> Dear ESPRESSO users and developers
>>
>> I want to know how to calculate elastic constants (C33, C12, C13,C44,C66
>> ...) !
>> Do you have any good paper that explain them step by step and easily?
>>
>> Regards
>>
>> Mojtaba Mirseraji
>> Ph.D. Candidate
>> Physics Department
>> Arak Univ.
>> I.R.IRAN
>>
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Re: [Pw_forum] Magnetization

2015-07-03 Thread BARRETEAU Cyrille

I find it a bit strange that you get such a small difference between magnetic 
and non magnetic solution...
Even systems extremely close to magnetism such as Pd have a larger difference.
You should give more information about your system (and input file.)

Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Giovanni Cantele [giovanni.cant...@spin.cnr.it]
Envoyé : vendredi 3 juillet 2015 11:58
À : PWSCF Forum
Objet : Re: [Pw_forum] Magnetization

I would say that, strictly speaking, because the lowest energy solution 
corresponds to the most stable system, your system is not magnetic. However, in 
your case it seems that the energy difference between the different solutions 
is not that large (NM-FM ~ 2 meV).

Maybe, giving more details on your system and, possibly, input files, could 
help in understanding if your results are correct. For example: does the 
magnetic solution require a supercell? Did you carefully check the convergence 
with respect to the calculation parameters? If you use supercells and k-point 
sampling, you must, especially for so small energy differences, use k-point 
grids that are equivalent as far as convergence is concerned . What about the 
convergence with respect to cutoff?

Giovanni


On 01 Jul 2015, at 16:11, fadwa fad 
mailto:fadwa.m...@gmail.com>> wrote:


Dear Giovanni
Thanks so much

I did the three different initial magnetizations corresponding to a non
magnetic, a ferromagnetic and antiferromagnetic state, I found for 
ferromagnetic that :

total magnetization = 0.76 Bohr mag/cell

absolute magnetization = 0.85 Bohr mag/cell

But when I compared the energies I found : -87.25674493 Ry for FM(highest 
energy),  -87.25674496  Ry for AFM and -87.25692574 Ry for NM (lowest energy).

so How can I interpret this results? and my system is magnetic or not?

Thanks so much

Best Regards



2015-06-30 13:42 GMT+01:00 fadwa fad 
mailto:fadwa.m...@gmail.com>>:
Hi All,

I used  system that is not magnetic and I added some dopants to render it 
magnetic. My question is How can I know that the system become magnetic or not 
with pwscf? and which type of magnetization is it ?
Any help will be highly appreciated.

Kind Regards
Fadwa



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--

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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Re: [Pw_forum] Magnetic moment values

2015-01-14 Thread BARRETEAU Cyrille

Dear Youssef

What comes from the output file of pw is the magnetization integrated in a 
sphere while projwfc is a Lowdin analysis projected on the atomic wave 
functions.
The partitionning of electrons is always somewhat arbitrary which explain the 
difference in local charges and magnetization. The total charge and 
magnetization coming from projwfc should however be rather close to the true 
charge provided the splilling parameter is OK..

HTH

Cyrille


Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 /+33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/ +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Youssef Aharbil [ahar...@gmail.com]
Envoyé : mercredi 14 janvier 2015 14:39
À : Pw_forum@pwscf.org
Objet : Re: [Pw_forum] Magnetic moment values

Dear All,

This is a kind reminder about my question, especially I am waiting a response 
from the developers of the 5.1 version, what's the main difference the between 
printed magnetic moment from pw.x and the polarization recollted by projwfc.x?

2015-01-01 21:47 GMT+00:00 Youssef Aharbil 
mailto:ahar...@gmail.com>>:
Dear Quantum espresso users,

Latest version of QE print the magnetic moment per SCF cycle, I think it's good 
think.

but when comparing the values of magnetic moments printed by the last SCF cycle 
from pw.x and the polarization form projwfc.x , I realized that's :

1-The values different seriously between one another
2-The sum of the magnetics moments from projwfc.x agree with the total 
magnetization moment.
3-The sum of the magnetics moments from pw.x don't agree with the total 
magnetization moment.

Can someone explain me Why?

Below the outputs

Projwfc.x

Lowdin Charges:

 Atom #   1: total charge =  13.3560, s =  2.3377, p =  7.0615, d =  3.9568,
 spin up  =   6.6471, s =  1.1698,
 spin up  =   6.6471, p =  3.5293, pz=  1.1764, px=  
1.1764, py=  1.1764,
 spin up  =   6.6471, d =  1.9480, dz2=  0.4120, dxz=  
0.3747, dyz=  0.3747, dx2-y2=  0.4120, dxy=  0.3747,
 spin down=   6.7089, s =  1.1679,
 spin down=   6.7089, p =  3.5322, pz=  1.1774, px=  
1.1774, py=  1.1774,
 spin down=   6.7089, d =  2.0087, dz2=  0.3995, dxz=  
0.4032, dyz=  0.4032, dx2-y2=  0.3995, dxy=  0.4032,
 polarization =  -0.0617, s =  0.0018, p = -0.0029, d = -0.0607,
 Atom #   2: total charge =   8.6873, s =  0., p =  1.0208, d =  7.,
 spin up  =   5.6434, s =  0.1712,
 spin up  =   5.6434, p =  0.5111, pz=  0.1704, px=  
0.1704, py=  0.1704,
 spin up  =   5.6434, d =  4.9611, dz2=  0.9929, dxz=  
0.9918, dyz=  0.9918, dx2-y2=  0.9929, dxy=  0.9918,
 spin down=   3.0439, s =  0.1621,
 spin down=   3.0439, p =  0.5097, pz=  0.1699, px=  
0.1699, py=  0.1699,
 spin down=   3.0439, d =  2.3722, dz2=  0.1424, dxz=  
0.6958, dyz=  0.6958, dx2-y2=  0.1424, dxy=  0.6958,
 polarization =   2.5995, s =  0.0091, p =  0.0014, d =  2.5890,
 Atom #   3: total charge =   8.3142, s =  1.9641, p =  6.3501, d =  0.,
 spin up  =   4.1549, s =  0.9809,
 spin up  =   4.1549, p =  3.1740, pz=  1.0580, px=  
1.0580, py=  1.0580,
 spin up  =   4.1549, d =  0., dz2=  0., dxz=  
0., dyz=  0., dx2-y2=  0., dxy=  0.,
 spin down=   4.1593, s =  0.9832,
 spin down=   4.1593, p =  3.1761, pz=  1.0587, px=  
1.0587, py=  1.0587,
 spin down=   4.1593, d =  0., dz2=  0., dxz=  
0., dyz=  0., dx2-y2=  0., dxy=  0.,
 polarization =  -0.0044, s = -0.0023, p = -0.0021, d =  0.,
 Atom #   4: total charge =   8.5059, s =  2.0182, p =  6.4877, d =  0.,
 spin up  =   4.2496, s =  1.0078,
 spin up  =   4.2496, p =  3.2418, pz=  1.0806, px=  
1.0806, py=  1.0806,
 spin up  =   4.2496, d =  0., dz2=  0., dxz=  
0., dyz=  0., dx2-y2=  0., dxy=  0.,
 spin down=   4.2563, s =  1.0104,
 spin down=   4.2563, p =  3.2459, pz=  1.0820, px=  
1.0820, py=  1.0820,
 spin down=   4.2563, d =  0., dz2=  0., dxz=  
0., dyz=  0., dx2-y2=  0., dxy=  0.,
 polarization =  -0.0067, s = -0.0026, p = -0.0041, d =  0.,

Re: [Pw_forum] Slab optimization with -24kbar stress!!!

2014-12-05 Thread BARRETEAU Cyrille

I mean that when you do your "relax" calculation of the slab. If the threshold 
on the force is small enough the stress in the z direction (perpendicular to 
the surface) should be close to zero.
However since you have fixed several layers of your slab and it will bring some 
"extra" stress...
But in the plane (x,y) of the surface the stress will never be zero. This 
corresponds to the surface stress..

cyrille


--
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/  +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /  cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 ---


De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
David Foster [davidfoster...@yahoo.com]
Envoyé : vendredi 5 décembre 2014 11:11
À : PWSCF Forum
Objet : Re: [Pw_forum] Slab optimization with -24kbar stress!!!

Dear Nicola and Cyrille

Thanks for your help. But:

1- Cyrille, I fixed both in-plane and z-direction lattice constants. I need to 
fix the 15A vacuum in the z to prevent periodic interactions for studying 
adsorption.
As Nicola said, it is possible to relax in-plane lattice constants, but 
what do you mean with this sentence:
  "you should zero stress in the direction 
perpendicular to the surface"
Do you mean relaxation in z-direction?!! It is vacuum, and if I do it, the 
vacuum thickness reduces and this is not my purpose.

I converged smearing, k-point, wave function energy-cutoff and ... in the 
unit cell with 1mRY of total energy, and then used appropriate k-point
for 2*2 surface slab, i.e., for z-direction I used 1 (due to the vacuum in 
z), and for x and y directions, I used half of the k-points for conventional 
cell
(because of double-sizing "a" and "b" in 2*2 surface slab). Do you mean 
that I should converge them with stress value, too?

2- Nicola, Yes, It seems that I need to use z-constrained vc-relax to minimize 
the in-plane stress. I will do it, and check its stress.
   But for your second comment, I constructed the slab by using fully optimized 
conventional cell (with vc-relax command). I don't think their plane
   are very close. About your final comment, Do you mean I should change the 
atoms positions in the z-direction and repeat z-constrained vc-relax?


   Regards

   David Foster

   Ph.D. Student of Chemistry


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Re: [Pw_forum] Slab optimization with -24kbar stress!!!

2014-12-04 Thread BARRETEAU Cyrille

Dear David

What you obtain in perfectly physical but there are still some numerical errors 
due to the difficultly of converging stress.

You have optimized your bulk cell with vc-relax and this is what you should do. 
At the end you get almost zero stress.

Then for your slab you fix the in-plane lattice constant and only relax the 
internal degrees of freedom. Therefore you will get the surface relaxation but 
your slab is necessarily under stress due to the presence of a surface. This is 
the so-called surface stress..

In principle you should zero stress in the direction perpendicular to the 
surface and a residual "in-plane" stress that is the surface stress. However 
you have used a rather small number of k points for bulk and surface 
calculation. You probably need to increase these numbers to get reliable 
numbers.

Stress is a delicate quantity...

HTH

Cyrille



--
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/  +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /  cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 ---


De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
David Foster [davidfoster...@yahoo.com]
Envoyé : vendredi 5 décembre 2014 07:01
À : PWSCF Forum
Objet : Re: [Pw_forum] Slab optimization with -24kbar stress!!!

Dear Paolo and Nicola

Thank you for replies. However:

1- Nicola, As you know, for a slab with vacuum, we don't use vc-relax to reduce 
the stress. It is not a good idea.
Cell parameters are only optimized for bulk systems.

2- Paolo, I carefully read the output. The cell parameters of initial SCF and 
final one are the same (I used "relax" command and not "vc-relax").
At follow, I paste calculations for final BFGS optimization step and additional 
SCF at the end of the file.
 As you see, for both calculations the stress are the same: -24.51 kbar 



-- SPIN DOWN --


  k =-0.5000-0.7071-0.2210 (533992 PWs)   bands (ev):

  -100.8368-100.8368-100.8368-100.8368-100.8245-100.8245-100.8245-100.8245
  -100.7288-100.7288-100.7288-100.7288-100.6857-100.6857-100.6857-100.6857
  -100.6755-100.6755-100.6755-100.6755-100.6656-100.6656-100.6656-100.6656
  -100.6648-100.6648-100.6648-100.6648-100.6604-100.6604-100.6604-100.6604
  -100.6275-100.6275-100.6275-100.6275-100.6169-100.6169-100.6169-100.6169
  -100.6153-100.6153-100.6153-100.6153-100.6103-100.6103-100.6103-100.6103
  -100.6024-100.6024-100.6024-100.6024-100.5958-100.5958-100.5958-100.5958
  -100.5890-100.5890-100.5890-100.5890-100.5750-100.5750-100.5750-100.5750
  -100.5679-100.5679-100.5679-100.5679-100.5589-100.5589-100.5589-100.5589
  -100.5120-100.5120-100.5120-100.5120-100.4946-100.4946-100.4946-100.4946
  -100.4936-100.4936-100.4936-100.4936-100.4875-100.4875-100.4875-100.4875
  -100.4863-100.4863-100.4863-100.4863-100.4794-100.4794-100.4794-100.4794
  -100.4628-100.4628-100.4628-100.4628-100.4355-100.4355-100.4354-100.4354
  -100.4227-100.4227-100.4227-100.4227-100.4164-100.4164-100.4164-100.4164
  -100.3946-100.3946-100.3946-100.3946-100.3944-100.3944-100.3944-100.3944
   -29.7978 -29.7978 -29.7978 -29.7978 -29.6551 -29.6551 -29.6551 -29.6551
   -29.4887 -29.4887 -29.4887 -29.4887 -29.4297 -29.4297 -29.4297 -29.4297
   -29.3274 -29.3274 -29.3274 -29.3274 -29.2285 -29.2285 -29.2285 -29.2285
   -15.3995 -15.3995 -15.3995 -15.3995 -15.2825 -15.2825 -15.2825 -15.2825
   -15.0798 -15.0798 -15.0798 -15.0798 -14.9476 -14.9476 -14.9476 -14.9476
   -14.8418 -14.8418 -14.8418 -14.8418 -14.7007 -14.7007 -14.7007 -14.7007
   -14.4568 -14.4568 -14.4568 -14.4568 -14.3062 -14.3062 -14.3062 -14.3062
   -14.1670 -14.1670 -14.1670 -14.1670 -13.6535 -13.6535 -13.6535 -13.6535
   -13.3211 -13.3211 -13.3211 -13.3211 -13.0690 -13.0690 -13.0690 -13.0690
   -12.3424 -12.3424 -12.3424 -12.3424 -12.2183 -12.2183 -12.2183 -12.2183
   -12.1879 -12.1879 -12.1879 -12.1879 -12.1134 -12.1134 -12.1134 -12.1134
   -12.0512 -12.0512 -12.0512 -12.0512 -11.9431 -11.9431 -11.9431 -11.9431
   -11.8881 -11.8881 -11.8881 -11.8881 -11.4250 -11.4250 -11.4250 -11.4250
   -11.1409 -11.1409 -11.1409 -11.1409 -10.7662 -10.7662 -10.7662 -10.7662
   -10.6261 -10.6261 -10.6261 -10.6261 -10.3087 -10.3087 -10.3087 -10.3087
   -10.1563 -10.1563 -10.1563 -10.1563 -10.0491 -10.0491 -10.0491 -10.0491
   -10.0261 -10.0261 -10.0261 -10.0261  -9.6650  -9.6650  -9.6650  -9.6650
-9.6306  -9.6306  -9.6306  -9.6306  -9.6112  -9.6112  -9.6112  -9.6112
-0.2437  -0.2437  -0.2437  -0.2437  -0.1342  -0.1342  -0.1342  -

Re: [Pw_forum] band decomposed pdos,

2014-11-07 Thread BARRETEAU Cyrille

Dear Kapildeb Dolui

I do not think there is a tool doing this in QE, however, from the output of 
projwfc you can find all the necessary information  to plot the band-structure 
with variable size spots depending on the weight of the corresponding 
eigenfunction.

There is a useful option of xmgrace where you can plot a curve from a input 
format of the type x y w
where w is the corresponding weight (size) of the dot...

So I guess you should write the program yourself that go into the projwfc 
output and build the appropriate input file for xmgrace

Cyrille

--
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/  +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /  cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 ---

De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Kapildeb Dolui [dol...@tcd.ie]
Envoyé : vendredi 7 novembre 2014 15:09
À : pw_forum@pwscf.org
Objet : Re: [Pw_forum] band decomposed pdos,

Hi,

I would be greatful if you explain how to plot the band decomposed charge 
density for each site and orbitals. I do not want to plot in continious energy 
scale, rather I want plot the pdos (site and orbital) points on top of the 
bandstructure, so that I can visualize (in the bandstructure) that which atoms 
and orbital contribute to the bands, for example 
http://link.aps.org/doi/10.1103/PhysRevB.88.085318

Thanks in advance,

Kapildeb Dolui
Dept. of Physics,
National University of Singapore

--

Message: 13
Date: Fri, 7 Nov 2014 02:48:30 -0200
From: Julian Gamboa 
mailto:laboratorio.superconductivi...@gmail.com>>
Subject: Re: [Pw_forum] band decomposed pDOS
To: PWSCF Forum mailto:pw_forum@pwscf.org>>
Message-ID:

mailto:capn-4wkt9yawn3ysphmgvx3cvmht32r2aolbrzwizip2xqu...@mail.gmail.com>>
Content-Type: text/plain; charset="utf-8"

yes

2014-11-07 1:47 GMT-02:00 Kapildeb Dolui mailto:dol...@tcd.ie>>:

> Dear PWscf user,
>
> Is it possible to plot  projected density of states (or wave function
> character)  of each band (individually) on each orbital and sites ?
>
> Thanks in advance,
>
> Kapildeb Dolui,
> Research Fellow,
> National University Singapore.
>
> ___
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Re: [Pw_forum] Non Convergence

2014-11-06 Thread BARRETEAU Cyrille


The value of nbnd is particularly important for magnetic system since in 
priniciple one should have a larger nbnd for majority bands than for minority 
bands.  We found that a safer value is nelec/2*1.5
In some cases it can really lead to convergence problem, for slabs or clusters..
Cyrille



De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Paolo Giannozzi [paolo.gianno...@uniud.it]
Envoyé : jeudi 6 novembre 2014 18:47
À : PWSCF Forum
Objet : Re: [Pw_forum] Non Convergence

On Thu, 2014-11-06 at 17:12 +, BARRETEAU Cyrille wrote:

> I would also advise to increase nbnd since for magnetic system
> the default value is often too small. I usually take nbnd=nelec/2*1.5
> instead of the default value of nelec/2*1.2
>
> Therefore you should take at least nbnd=80 instead of 60.

the original input had a larger nbnd. I reduced it just to speed up the
calculation. I agree that it is on the lower bounds of what one can
safely use with metals.

Paolo

> Cyrille
> --
> Cyrille Barreteau
> CEA Saclay, IRAMIS, SPEC Bat. 771
> 91191 Gif sur Yvette Cedex, FRANCE
> 
> DTU Nanotech
> Ørsteds Plads, building 345E
> DK-2800 Kgs. Lyngby,  DENMARK
> 
> +33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
> +4545 25 63 12/  +45 28 72 55 18  (mobile)  (Dk)
> email: cyrille.barret...@cea.fr  /  cyr...@nanotech.dtu.dk
> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
>  
> ---
>
> 
> De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
> Paolo Giannozzi [paolo.gianno...@uniud.it]
> Envoyé : jeudi 6 novembre 2014 17:45
> À : PWSCF Forum
> Objet : Re: [Pw_forum] Non Convergence
>
> Metallic slabs are sometimes difficult to converge.
> I tried with mixing_mod='local-TF' (works better for slabs),
> a smaller mixing_beta (0.1), a larger degauss (0.05) and a
> denser k-point grid (8 8 1) that should yield smoother results,
> and it converges, at least for the reduced cutoff (30/300)
> I tried.
>
> Paolo
>
>
> Try
> On Wed, 2014-11-05 at 15:41 +, Elliot Menkah wrote:
> > Hello Everyone,
> > I'm running a geometry optimization calculation(relax) of an 11-layer
> > Nickel slab and I used the deafult nstep (nstep=50) and electron_maxstep
> > (100).
> >
> > My system did not converge with the parameters and configurations set as
> > it run through 100 iterations.
> >
> > Could there be something wrong with the configuration or would I have to
> > increase the  electron_maxstep value?.
> >
> > Please find attached both input and out files in that regard.
> >
> > Thank you
> >
> >
> > Kind Regards,
> >
> > Elliot
> >
> >
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum

--
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222

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Re: [Pw_forum] Non Convergence

2014-11-06 Thread BARRETEAU Cyrille

I would also advise to increase nbnd since for magnetic system the default 
value is often too small.
I usually take nbnd=nelec/2*1.5 instead of the default value of nelec/2*1.2

Therefore you should take at least nbnd=80 instead of 60.

Cyrille
--
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/  +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /  cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 ---


De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Paolo Giannozzi [paolo.gianno...@uniud.it]
Envoyé : jeudi 6 novembre 2014 17:45
À : PWSCF Forum
Objet : Re: [Pw_forum] Non Convergence

Metallic slabs are sometimes difficult to converge.
I tried with mixing_mod='local-TF' (works better for slabs),
a smaller mixing_beta (0.1), a larger degauss (0.05) and a
denser k-point grid (8 8 1) that should yield smoother results,
and it converges, at least for the reduced cutoff (30/300)
I tried.

Paolo


Try
On Wed, 2014-11-05 at 15:41 +, Elliot Menkah wrote:
> Hello Everyone,
> I'm running a geometry optimization calculation(relax) of an 11-layer
> Nickel slab and I used the deafult nstep (nstep=50) and electron_maxstep
> (100).
>
> My system did not converge with the parameters and configurations set as
> it run through 100 iterations.
>
> Could there be something wrong with the configuration or would I have to
> increase the  electron_maxstep value?.
>
> Please find attached both input and out files in that regard.
>
> Thank you
>
>
> Kind Regards,
>
> Elliot
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

--
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222

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Re: [Pw_forum] Relativistic ultrasoft pseudopotential for Co

2014-11-01 Thread BARRETEAU Cyrille

Hi Prasenjit

If you are interested in magnetic anisotropy energy (MAE) you can also try to 
relax structure with non-relativistic PBE and then perform scf with 
relativistic PZ to extract the MAE.. We have done many tests on Cobalt and Iron 
nanostructures and the result is in fact very sensitive on the pseudo... This 
is quite annoying especially when you don't have any experimental data to 
validate your pseudo!!

Cyrille

--
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/  +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /  cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 ---

De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Prasenjit Ghosh [prasenjit@gmail.com]
Envoyé : samedi 1 novembre 2014 05:55
À : PWSCF Forum
Objet : Re: [Pw_forum] Relativistic ultrasoft pseudopotential for Co

Hi Cyrille,

Good to hear from you. Things are going fine in Pune. Hope you and your family 
are doing fine.

Thanks for the information. Actually I had a old version of the PS library 
which had the norm-conserving PSP. I will try out the new version.

My affiliation comes by default in my signature along with the mail. For some 
strange reason it did not happen in my last mail.

With regards,

Prasenjit


--
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790


On 31 October 2014 16:31, BARRETEAU Cyrille 
mailto:cyrille.barret...@cea.fr>> wrote:
Hi Prasenjit

Hope everything is going fine in Pune...

Have a look at the pslibrary. There is a relativistic pbe pseudo in the 1.0.0 
version
http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse&frs_package_id=41

Cyrille

ps: Do not forget so give your affiliation...

--
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

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email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>  /  
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 ---

De : pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org> 
[pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org>] de la part de 
Prasenjit Ghosh [prasenjit@gmail.com<mailto:prasenjit@gmail.com>]
Envoyé : vendredi 31 octobre 2014 11:12
À : PWSCF Forum
Objet : [Pw_forum] Relativistic ultrasoft pseudopotential for Co

Dear all,

I was wondering if any one has full relativistic ultrasoft pseudopotential with 
PBE exchange correlation functional for Co and if so he/she can share it with 
me.

With regards,

Prasenjit

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Re: [Pw_forum] Relativistic ultrasoft pseudopotential for Co

2014-10-31 Thread BARRETEAU Cyrille

Hi Prasenjit

Hope everything is going fine in Pune...

Have a look at the pslibrary. There is a relativistic pbe pseudo in the 1.0.0 
version
http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse&frs_package_id=41

Cyrille

ps: Do not forget so give your affiliation...

--
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/  +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /  cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 ---

De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Prasenjit Ghosh [prasenjit@gmail.com]
Envoyé : vendredi 31 octobre 2014 11:12
À : PWSCF Forum
Objet : [Pw_forum] Relativistic ultrasoft pseudopotential for Co

Dear all,

I was wondering if any one has full relativistic ultrasoft pseudopotential with 
PBE exchange correlation functional for Co and if so he/she can share it with 
me.

With regards,

Prasenjit
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[Pw_forum] Inconsistency in local charge/moment analysis

2014-10-28 Thread BARRETEAU Cyrille

Dear all

I have recently been confronted to a rather unusual behaviour of QE (5.1)
I have been doing calculation for a system made of a Cobalt atom deposited on 
an Au(111) surface in "weak" contact with an Au tip ( small pyramid deposited 
on the same Au(111) surface).
The scf calculation converges with some reasonable difficulties and the 
magnetic moment on Co coming from the output of the scf calculation (i.e. 
integrated in a sphere) is around 2muB. Which is more or less what I expected.
output of pw.x
 atom:   49charge:7.5449magn:2.0117constr:0.

Then I performed a local analysis with projwfc and the results are really weird:

- The local moment (lowdin type) on Co is 3.2muB
- The total charge is 7.6 muB
- And more bizarre, when I integrate the local density of state I get a moment 
of around 2.4muB inconsistent with the 3.2muB

output of projwfc.x
 Atom #  49: total charge =   7.6089, s =  0.4824, p =  0.4545, d =  6.6719,
 spin up  =   5.4025, s =  0.2681, p =  0.2367, d =  4.8977,
 spin down=   2.2064, s =  0.2143, p =  0.2179, d =  1.7743,
 polarization =   3.1961, s =  0.0539, p =  0.0188, d =  3.1234,

It is the first time that I observe such type of behaviour... Any idea of what 
can go wrong?

Cyrille

ps: the spilling parameter is   0.0007
--
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/  +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /  cyr...@nanotech.dtu.dk
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Re: [Pw_forum] Convergence of Magnetization in Graphene Monovacancy Supercell

2014-10-21 Thread BARRETEAU Cyrille

Dear Haricharan Padmanabhan

The magnetization asociated with a vacancy is known to converge very slowly. As 
you will see in the following detailed study: PHYSICAL REVIEW B 85, 245443 
(2012)
the 6x6 supercell in in fact very small... if you want to get your 
magnetization converged.

2d systems can have some advantages but also some serious drawbacks due to the 
very slow convergence of certain quantities related to the bi-dimensionality. 
This is also why tight-binding is very popular in graphene :-)

good luck

Cyrille



--
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/  +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /  cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 ---

De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de 
Haricharan Padmanabhan [hari00...@gmail.com]
Envoyé : mardi 21 octobre 2014 10:43
À : pw_forum@pwscf.org
Objet : [Pw_forum] Convergence of Magnetization in Graphene Monovacancy 
Supercell

Dear Quantum ESPRESSO users,

I am attempting to estimate the value of the magnetism in Graphene with a 
mono-vacancy, using supercells of different sizes.

Some background -

- One would expect (from literature) the magnetism to converge to around 1.5 
bohr magnetons (uB) as the supercell size is increased.

- Since vacancies result in localized states at the Fermi level (flat bands, or 
peaks in the DOS), a dense k-point mesh is usually required to accurately 
estimate (N.up - N.down), and hence the magnetism.

I first obtained convergence with respect to k-point sampling, for a 4x4 
supercell (31 atoms + 1 vacancy)

K-point meshTotal Energy (Ry)
Total magnetization (uB)

16x16   -355.5861.29

20x20   -355.5861.21

24x24   -355.5861.25

32x32   -355.5861.27

36x36   -355.5861.27


A larger 6x6 supercell (71 atoms + 1 vacancy), by conventional wisdom, would 
require a less dense k-point mesh for convergence. However, even with a dense 
32x32 k-point mesh, I get a non-converged value of 0.59 uB for the magnetism. 
Different calculations with different k-point meshes give me values that 
oscillate between 0.59 and 1.45 uB, with no apparent pattern. It does not make 
sense to me to further increase the k-point mesh density.

Clearly, the flat bands at the Fermi level are causing trouble depending on 
whether they've been bumped slightly above or below the Fermi level, due to 
inadequate k-point sampling in different calculations. How can I fix this 
problem? Will doing a manual k-point sampling help?



A part of the input file -


 &system
ibrav=  4, celldm(1) =27.9, celldm(3) = 1, nat=  71, ntyp= 1,
ecutwfc =30.0,
ecutrho = 250.0,
occupations='smearing', smearing='gaussian', degauss=0.001
nspin = 2,  starting_magnetization(1)=0.7
 /
 &electrons
diagonalization='cg'
mixing_mode = 'plain'
mixing_beta = 0.1
conv_thr =  1.0d-6
electron_maxstep = 200
 /

ATOMIC_SPECIES
 C 12.011  c_pbe_v1.2.uspp.F.UPF

K_POINTS {automatic}
  32 32 1 0 0 0


A part of the output file -


 the Fermi energy is-1.9682 ev

 total energy  =-815.17816366 Ry
 Harris-Foulkes estimate   =-815.17815922 Ry
 estimated scf accuracy<   0.0077 Ry

 The total energy is the sum of the following terms:

 one-electron contribution =   -5427.83442348 Ry
 hartree contribution  =2763.25828072 Ry
 xc contribution   =-257.55564014 Ry
 ewald contribution=2106.95386447 Ry
 smearing contrib. (-TS)   =  -0.00024524 Ry

 total magnetization   = 0.59 Bohr mag/cell
 absolute magnetization= 0.79 Bohr mag/cell


Thank you.

Haricharan Padmanabhan

Indian Institute of Technology Madras
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Re: [Pw_forum] T(E,V)

2014-10-19 Thread BARRETEAU Cyrille

Dear Raha,

To my knowledge it is not implemented in pwcond.x
May be in WanT (but I doubt it) which is probably more suited to treat "out of 
equilibrium" situations..

Cyrille

--
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

+33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
+4545 25 63 12/  +45 28 72 55 18  (mobile)  (Dk)
email: cyrille.barret...@cea.fr  /  cyr...@nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 ---

De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de raha 
khalili [khadije.khal...@gmail.com]
Envoyé : dimanche 19 octobre 2014 14:00
À : PWSCF Forum
Objet : [Pw_forum] T(E,V)

Dear QE users and developers,

I used pwcond.x to calculate zero-bias transmission coefficient and landauer 
formalism to calculate current-voltage characteristics. But I need 
non-equilibrium T to illustrate my I-V curve.
Could you kindly tell me how I can calculate Transmission spectra under applied 
voltage in QE?

Thanks in advance,
Raha

--
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khal...@stu.umz.ac.ir

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[Pw_forum] D-band center calcaulation

2014-09-25 Thread BARRETEAU Cyrille

You don't even have to do do any programming.  Just use xmgrace that can 
integrate your d-DOS curve.

ed=\int End(E)dE /\int nd(E)dE

You can also get the mean width of the d-DOS etc...

Wd=\int (E-Ed)^2nd(E)dE

cyrille

---
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

DTU Nanotech
?rsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK

phone:+33 1 69 08 29 51 / +33  6 47 53 66 52 /+45 45 25 63 12/ +45 28 72 55 
18
email: cyrille.barreteau at cea.fr 
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 
---


De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de Stefano Baroni [baroni at sissa.it]
Envoy? : jeudi 25 septembre 2014 14:00
? : PWSCF Forum
Objet : Re: [Pw_forum] D-band center calcaulation

You just compute the DOS projected on the relevant d orbital, and than compute 
it first moment ? SB

On 15 Sep 2014, at 22:55, Muhammad Adnan mailto:adnansaqlain at gmail.com>> wrote:

Hi everyone
I am posting this question for someone to help.
how can i calculate D-band center? what sort of calculations i need to do.

Adnan
doctoral student
UFJF, MG, Brazil
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[Pw_forum] Constrained magnetic calculation

2014-03-08 Thread BARRETEAU Cyrille

Dear Vardha

For the moment in the actual version of pw there is only one lambda which
applies to all types of atoms.
I have no idea of the type of systems you are looking at but a target moment of
5 for Fe is just "crazy".
So this is not surprising that you need such large values of lambda to converge
towards this solution.
I am even surprised that you managed to get a solution!

Cyrille

---
Cyrille Barreteau
CEA Saclay, IRAMIS, SPCSI, Bat. 462
91191 Gif sur Yvette Cedex, FRANCE

phone:+33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52
fax : +33 (0)1 69 08 84 46
email: cyrille.barreteau at cea.fr <mailto:cyrille.barreteau at cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

---

De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part
de Varadharajan Srinivasan [varadharajan.srinivasan at gmail.com]
Envoy? : samedi 8 mars 2014 20:02
? : PWSCF Forum
Objet : Re: [Pw_forum] Constrained magnetic calculation

Dear Cyrille,

This is what we ended up doing setting all lambdas except the two magnetic ions
to zero. However, the constrained moments still seem to converge rather slowly
with lambda. I attach the plot below. We are also testing this on a Fe-Cr
system. We set the target moments to 5 for Fe and -3 for Cr (antiferromagnetic
arrangement). Is there any physical reason why this would happen?

Best,
Vardha

On Thu, Mar 6, 2014 at 3:31 PM, BARRETEAU Cyrille mailto:cyrille.barreteau at cea.fr>> wrote:
In fact it can be very useful to constrain just some atoms and not all of them.
We used that option a few years ago when studying the magnetic properties of Cr
atoms in a Fe matrix. At that time we did it by hacking ad_bfield.f90. An
alternative solution would be to define a different lambda(i) for each type of
atom and set lambda(i)=0 for the atom which do not need to be constrained.

regards
Cyrille

---
Cyrille Barreteau
CEA Saclay, IRAMIS, SPCSI, Bat. 462
91191 Gif sur Yvette Cedex, FRANCE

phone:+33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52
fax : +33 (0)1 69 08 84 46
email: cyrille.barreteau at cea.fr <mailto:cyrille.barreteau at cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

---

De : pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org>
[pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org>] de la
part de Gabriele Sclauzero [gabriele.sclauzero at
mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch>]
Envoy? : mercredi 5 mars 2014 10:38
? : PWSCF Forum
Objet : Re: [Pw_forum] Constrained magnetic calculation

Dear Varadharajan,

I do not know if it make sense or not in general, anyway this possibility
is not available at the moment. All atoms of atomic type i will be constrained
to have local magnetization equal to starting_magnetization(i). However, you
can try to edit the magnetic constraint subroutine in PW/src/add_bfield.f90 to
suit your needs.

Regards

GS
Materials Theory, ETH Zurich

On 03/05/2014 05:25 AM, Varadharajan Srinivasan wrote:
Dear Gabriele,

To add to Paresh's question is it possible (and does it make sense) to
constrain the magnetisation of only a few atoms and not the others? While the
target here seems to be atoms 3 and 4 the other atoms are being made to pay the
price so to speak.

One option, in the present framework, is to constrain the values of
magnetisation of all other atoms to their respective lambda=0 values. Could
this speed up the convergence with lambda?

Thanks,
Vardha.

On Tue, Mar 4, 2014 at 7:18 PM, Gabriele Sclauzero mailto:gabriele.sclauzero at mat.ethz.ch>> wrote:

What about the evolution of the constrained magnetization?
(Please also make sure that the values specified in starting_magnetization make
sense, as suggested by L. Paulatto Sir).

My suggestion was to vary lambda in small steps (say 0.5). I'm surprised that
you managed to converge the calculation with such high lambda values.

Anyway, the constrain energy looks way too large, your system is probably still
far from the target.

On 03/04/2014 01:57 PM, paresh rout wrote:
Respected Sclauzero sir,
Thanks for your reply. According to your suggestion, I varied my Lambda value
from 0,5,...150 ry. Although calculated constrained energy are decreasing
but upto 150 ry the constrained energy and the estimated scf accuracy are not
the same order. Here I am provi

[Pw_forum] Constrained magnetic calculation

2014-03-06 Thread BARRETEAU Cyrille

In fact it can be very useful to constrain just some atoms and not all of them.
We used that option a few years ago when studying the magnetic properties of Cr
atoms in a Fe matrix. At that time we did it by hacking ad_bfield.f90. An
alternative solution would be to define a different lambda(i) for each type of
atom and set lambda(i)=0 for the atom which do not need to be constrained.

regards
Cyrille

---
Cyrille Barreteau
CEA Saclay, IRAMIS, SPCSI, Bat. 462
91191 Gif sur Yvette Cedex, FRANCE

phone:+33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52
fax : +33 (0)1 69 08 84 46
email: cyrille.barreteau at cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/

---

De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part
de Gabriele Sclauzero [gabriele.sclauzero at mat.ethz.ch]
Envoy? : mercredi 5 mars 2014 10:38
? : PWSCF Forum
Objet : Re: [Pw_forum] Constrained magnetic calculation

Dear Varadharajan,

Regards

GS
Materials Theory, ETH Zurich

On 03/05/2014 05:25 AM, Varadharajan Srinivasan wrote:
Dear Gabriele,

One option, in the present framework, is to constrain the values of
magnetisation of all other atoms to their respective lambda=0 values. Could
this speed up the convergence with lambda?

Thanks,
Vardha.

On Tue, Mar 4, 2014 at 7:18 PM, Gabriele Sclauzero mailto:gabriele.sclauzero at mat.ethz.ch>> wrote:

What about the evolution of the constrained magnetization?
(Please also make sure that the values specified in starting_magnetization make
sense, as suggested by L. Paulatto Sir).

My suggestion was to vary lambda in small steps (say 0.5). I'm surprised that
you managed to converge the calculation with such high lambda values.

Anyway, the constrain energy looks way too large, your system is probably still
far from the target.

Lambda Constraint_Energy
0 0.
5 36.93411685
10 69.54815816
15 6.65653915 estimated scf accuracy< 7.6E-13 Ry
20 7.88546052
25 8.88385707
30 9.71513061
35 10.42697250
40 11.05006563
45 11.60072229
50 12.08887057
70 13.54966033
80 14.05546257
90 14.45159513
100 14.75974550
110 14.99680383
120 15.17624003
130 15.30876396
140 15.40310437 estimated scf accuracy< 9.9E-13 Ry
150 15.46632278 estimated scf accuracy< 9.9E-13 Ry

On Tue, Mar 4, 2014 at 3:06 PM, Sclauzero Gabriele mailto:gabriele.sclauzero at mat.ethz.ch>> wrote:
Dear Paresh,

in my understanding you should start with a very small lambda value (e.g.
0.1), make sure the calculation has converged (not always trivial), then
restart with a larger value.
It is important to tune the steps by which you increase lambda. Increasing it
by steps of 5 seems too much to me, I would suggest you to try much smaller
steps, say between 0.1 and 0.5.

There are two reasons why the energy increases: the first is because you are
constraining your system out of its ground state, but that's exactly what one
would expect. The other is the contribution from the penalty energy
(E_constrain, it should be printed after each scf step), which is used to
impose the constraint.
An important thing is that this energy term is not physical and becomes
negligible once your system reaches the target state.Therefore one should
monitor this constraint energy, together with the constrained quantity, and
make sure it goes to zero at some point.

Once lambda is large enough and you reached the targeted state, E_constrain
should be negligible w.r.t. the total energy and of the

[Pw_forum] RE : Lattice Parameter too low from experimentally determined. (3.42 ~ 3.52)

2013-12-03 Thread BARRETEAU Cyrille

Dear Eliot

You should probably use a GGA pseudopotential (Ni.pz-nd-rrkjus.UPF is LDA) and 
also increase the number of kpoints (7 7 7 is too low especially for magnetic 
systems).

Cyrille

---
Cyrille Barreteau
CEA Saclay, IRAMIS, SPCSI, Bat. 462
91191 Gif sur Yvette Cedex, FRANCE

phone:+33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52
fax :   +33 (0)1 69 08 84 46
email: cyrille.barreteau at cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 
---


De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de Elliot Menkah [elliotsmenkah at yahoo.com]
Date d'envoi : mardi 3 d?cembre 2013 13:04
? : pw_forum at pwscf.org
Objet : [Pw_forum] Lattice Parameter too low from experimentally determined. 
(3.42 ~ 3.52)

Hi all,

I'm determining the lattice parameter of Nickel and my convergence test
is giving me 3.42 Angstroms against and experimentally determined 3.52.
Previous calculations by other people are showing 3.49 and 3.52
Angstroms as again.

What could be wrong with my parameters or calculations.

Below is the input file please.


#!/bin/sh
# check whether echo needs the -e option
#
executablepath=/home/molecular/espresso-5.0.2/bin/pw.x
for alat in  6.273 6.369 6.463 6.557 6.652 6.746 6.841 6.935
do
#input file
cat > Ni-$alat.in << EOF
&CONTROL
title = 'Ni-ferro-mag' ,
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './temp' ,
pseudo_dir = '/home/molecular/Elliot/pseudo' ,
prefix = 'Ni-ferromag',
tstress = .true. ,
tprnfor = .true. ,
/
  &SYSTEM
ibrav = 2,
celldm(1) = $alat,
nat = 1,
ntyp = 1,
ecutwfc = 60,
ecutrho = 480,
occupations='smearing',
smearing='fermi-dirac',
degauss=0.003,
nbnd=10
nspin=2,
starting_magnetization(1)=0.5,
/
  &ELECTRONS
 conv_thr = 1.0D-8
 mixing_beta = 0.2,
/
  &IONS
/
ATOMIC_SPECIES
 Ni1 58.6934   Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS (alat)
Ni1   0.0   0.0   0.0
K_POINTS automatic
   7 7 7   0 0 0

EOF
$executablepath < Ni-$alat.in > Ni-$alat.out
grep "Final energy" Ni-$alat.out >> Ell0.txt
echo "$alat" >> Lat.txt
done
awk '{print $4}' Ell0.txt > Nel.txt
paste Lat.txt Nel.txt > Final_alat.txt

rm Lat.txt Ell0.txt


Thank uou.



Kind regards,

ELliot.

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[Pw_forum] RE : RE : High spin & Low spin Magnetic calculation set up

2013-12-01 Thread BARRETEAU Cyrille

Dear Paresh

You should perform fixed spin moment (FSM) calculations for various values of 
the total magnetization and then plot the E(M) curve. If your system present 
two magnetic solutions it should reflect on the E(M) curve which will present 
two local minima...

You can also try to do standard scf calculation with various starting 
magnetization.. Probably small starting magnetizations will converge towards 
the LS state while for larger starting magnetization your scf iteration will 
end up in the HS state.


cyrille

---
Cyrille Barreteau
CEA Saclay, IRAMIS, SPCSI, Bat. 462
91191 Gif sur Yvette Cedex, FRANCE

phone:+33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52
fax :   +33 (0)1 69 08 84 46
email: cyrille.barreteau at cea.fr <mailto:cyrille.barreteau at cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 
---

De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de paresh rout [paresh.rout88 at gmail.com]
Date d'envoi : dimanche 1 d?cembre 2013 08:12
? : PWSCF Forum
Objet : Re: [Pw_forum] RE : High spin & Low spin Magnetic calculation set up

Dear Cyrille,
Thanks for the reply.I have some confusion .Actually my system is Ferrimagnetic 
in nature if I will fix the spin moment by the total magnetization then the 
starting magnetization will be ignored in both the atomic case (up and down 
spin).So here how can I specify the FiMHS state and FiMLS state in the system. 
Would you please give me some Idea how to set up FiMHS and FiMLS state with 
total magnetization.

Kind regards
Paresh


On Sat, Nov 30, 2013 at 6:22 PM, BARRETEAU Cyrille mailto:cyrille.barreteau at cea.fr>> wrote:
Dear Paresh

If your system presents 2 (meta)stable magnetic solutions the final scf 
solution usually depends on your initial starting magnetization. A good way to 
put in evidence the two Low and High spin configurations is to perform fix spin 
moment calculations. If two solutions really exist the curve E(M) should 
present two local minima. The minimum-minimorum corresponds to the most stable 
solution. However this E(M) curve is usually very sensitive to external 
parameters..

Hope it Helps
Cyrille

---
Cyrille Barreteau
CEA Saclay, IRAMIS, SPCSI, Bat. 462
91191 Gif sur Yvette Cedex, FRANCE

phone:+33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52
fax :   +33 (0)1 69 08 84 46
email: cyrille.barreteau at cea.fr <mailto:cyrille.barreteau at cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 
---

De : pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org> 
[pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org>] de la 
part de paresh rout [paresh.rout88 at gmail.com<mailto:paresh.rout88 at 
gmail.com>]
Date d'envoi : samedi 30 novembre 2013 13:43
? : PWSCF Forum
Objet : [Pw_forum] High spin & Low spin Magnetic calculation set up

Dear all,
   I am working on a magnetic compound I want to study its magnetic 
stability properties i.e whether this compound belongs to a High-Spin or a 
Low-Spin ground state .But I don't no how to set up a calculation for Low-spin 
as well as High-Spin magnetization.My compound is Ferrimagnetic having two 
magnetic ions.
 Any help will be highly appreciated .

Kind Regards
Paresh Chandra Rout
Ph.d student
Indian Institute of Science Education and Research
Bhopal

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[Pw_forum] RE : High spin & Low spin Magnetic calculation set up

2013-11-30 Thread BARRETEAU Cyrille

Dear Paresh

If your system presents 2 (meta)stable magnetic solutions the final scf 
solution usually depends on your initial starting magnetization. A good way to 
put in evidence the two Low and High spin configurations is to perform fix spin 
moment calculations. If two solutions really exist the curve E(M) should 
present two local minima. The minimum-minimorum corresponds to the most stable 
solution. However this E(M) curve is usually very sensitive to external 
parameters..

Hope it Helps
Cyrille

---
Cyrille Barreteau
CEA Saclay, IRAMIS, SPCSI, Bat. 462
91191 Gif sur Yvette Cedex, FRANCE

phone:+33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52
fax :   +33 (0)1 69 08 84 46
email: cyrille.barreteau at cea.fr 
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 
---

De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de paresh rout [paresh.rout88 at gmail.com]
Date d'envoi : samedi 30 novembre 2013 13:43
? : PWSCF Forum
Objet : [Pw_forum] High spin & Low spin Magnetic calculation set up

Dear all,
   I am working on a magnetic compound I want to study its magnetic 
stability properties i.e whether this compound belongs to a High-Spin or a 
Low-Spin ground state .But I don't no how to set up a calculation for Low-spin 
as well as High-Spin magnetization.My compound is Ferrimagnetic having two 
magnetic ions.
 Any help will be highly appreciated .

Kind Regards
Paresh Chandra Rout
Ph.d student
Indian Institute of Science Education and Research
Bhopal
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[Pw_forum] RE : Noncolin vs Nspin=1 for Chromium

2013-06-06 Thread BARRETEAU Cyrille

You can only use lspinorbit=.true. if you have a relativistic pseudo which not 
the case of my pseudo... 
In any case I do not think spin-orbit coupling will change very much your bulk 
modulus.
SOC is just a tiny effect on total energy, at least for 3d metals...

The most important thing is that you describe properly the AF state. Why do you 
initialize the magnetization with
starting_magnetization(1)=0.7,
starting_magnetization(2)=-0.4,
breaking the symmetry between the two atoms.
Furthermore you have declared only one type of atoms while you have two types..
I guess you will endup with the non-magnetic solution in your case..

You should declare ntype=2
and
starting_magnetization(1)=0.3,
starting_magnetization(2)=-0.3,


hth
cyrille

---
Cyrille Barreteau
CEA Saclay, IRAMIS, SPCSI, Bat. 462
91191 Gif sur Yvette Cedex, FRANCE

phone:+33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52
fax :   +33 (0)1 69 08 84 46
email: cyrille.barreteau at cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 
---


De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de Ben Palmer [benpalmer1983 at gmail.com]
Date d'envoi : jeudi 6 juin 2013 18:27
? : PWSCF Forum
Objet : [Pw_forum] Noncolin vs Nspin=1 for Chromium

Hi Everyone,

I've been using a few of the supplied PPs and one kindly suggested/sent
to me by Derek/Cyrille.  I've used these to try to calculate the bulk
modulus.  First, I used nspin = 1 and with the latest PP ended with a
bulk modulus of 268GPa.  I then repeated with noncolin=.true. and
lspinorb=.true. and I was expecting a different result, but at the end
it gave me 268GPa again.  I was just wondering whether I'd missed
something in my input script, or whether I'd made any obvious errors?

This is one of my nspin=1 input files:

&CONTROL
restart_mode='from_scratch',
calculation=scf,
etot_conv_thr=1.0E-7,
forc_conv_thr=1.0D-6,
nstep=200,
prefix="7ca5bad5d48c",
pseudo_dir="/gpfs/bb/bxp912/pseudopotentials/",
outdir="/gpfs/bb/bxp912/scratch/",
/
&SYSTEM
ibrav=14,
celldm(1)=5.36800113,
celldm(2)=1,
celldm(3)=1,
celldm(4)=0,
celldm(5)=0,
celldm(6)=0,
nat=2,
ntyp=1,
ecutwfc=600,
ecutrho=2400,
occupations='smearing',
smearing='mv',
degauss=0.1,
/
&ELECTRONS
diagonalization='david',
mixing_mode='plain',
mixing_beta=0.7,
conv_thr=1.0D-7,
/
&IONS
ion_dynamics='bfgs',
/
&CELL
cell_dynamics='bfgs',
press=0.0,
cell_factor=2.0,
/
ATOMIC_SPECIES
Cr 51.9961 Cr.pbe-us_norel_cyrille.UPF
ATOMIC_POSITIONS crystal
Cr 0.00 0.00 0.00
Cr 0.50 0.50 0.50
K_POINTS automatic
8 8 8 1 1 1

And this is one of my noncolin input files:

&CONTROL
restart_mode='from_scratch',
calculation=scf,
etot_conv_thr=1.0E-7,
forc_conv_thr=1.0D-6,
nstep=200,
prefix="c7700ccaacf",
pseudo_dir="/gpfs/bb/bxp912/pseudopotentials/",
outdir="/gpfs/bb/bxp912/scratch/",
/
&SYSTEM
ibrav=14,
celldm(1)=5.4753116928,
celldm(2)=1,
celldm(3)=1,
celldm(4)=0,
celldm(5)=0,
celldm(6)=0,
nat=2,
ntyp=1,
ecutwfc=400,
ecutrho=1200,
occupations='smearing',
smearing='mv',
degauss=0.1,
noncolin=.true.,
lspinorb=.true.,
starting_magnetization(1)=0.7,
starting_magnetization(2)=-0.4,
/
&ELECTRONS
diagonalization='david',
mixing_mode='plain',
mixing_beta=0.7,
conv_thr=1.0D-7,
/
&IONS
ion_dynamics='bfgs',
/
&CELL
cell_dynamics='bfgs',
press=0.0,
cell_factor=2.0,
/
ATOMIC_SPECIES
Cr 51.9961 Cr.pbe-us_norel_cyrille.UPF
ATOMIC_POSITIONS crystal
Cr 0.00 0.00 0.00
Cr 0.50 0.50 0.50
K_POINTS automatic
8 8 8 1 1 1

All the best,

Ben

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[Pw_forum] RE : Other Cr pseudopotential options

2013-06-06 Thread BARRETEAU Cyrille

Thank you Derek for answering faster than me:-)
To be fair, the pseudopotential for Cr and Fe have been mainly developed by my 
colleague Chu Chun Fu from CEA.
The first paper that you mention was a careful check of the pseudo from an LCAO 
code (Siesta) and a PW code (QE).
We have later on done a series of calculations on Fe-Cr alloys using these 
pseudo and were quite satisfied by the result.
Phys. Rev. B 83, 214103 (2011). 
Phys. Rev. B 84, 155402 (2011). 
   J. Phys.: Condens. Matter 25 146002 (2013). 

However any pseudo has its own limitation... 

Cyrille

---
Cyrille Barreteau
CEA Saclay, IRAMIS, SPCSI, Bat. 462
91191 Gif sur Yvette Cedex, FRANCE

phone:+33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52
fax :   +33 (0)1 69 08 84 46
email: cyrille.barreteau at cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
 
---


De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de Ben Palmer [benpalmer1983 at gmail.com]
Date d'envoi : mercredi 5 juin 2013 17:15
? : PWSCF Forum
Objet : Re: [Pw_forum] Other Cr pseudopotential options

Dear Derek,

Thank you, I will email Cyrille and will download and read their paper
and will report back shortly.

All the best,

Ben



> Dear Giuseppe and Ben,
>
> I did some work last year looking at a rhombohedral Cr3Al crystal
> structure.  For both Cr.pbe-sp.van.UPF and Cr.pw91-sp-van.UPF, I had
> difficulty getting accurate results that matched additional calculations
> I did using all electron approaches (full potential LMTO and KKR).
>
> However, Cyrille Barreteau at CEA-Saclay recently developed some Cr
> pseudopotential and PAW files that you may want to consider.  For my
> work, the ultrasoft pseudopotential ended up doing a better job then the
> pseudopotentials note above for bulk Cr.  His group also provides some
> nice comparisons with LCAO methods and details on their construction in
> the following paper:
>
> "Structure and magnetism of bulk Fe and Cr: from plane waves to LCAO
> methods", J. Phys. Condens. Matt, 22, 295502 (2010).
> http://http://dx.doi.org/10.1088/0953-8984/22/29/295502
>
> If you are interested, please contact Cyrille to find out more info on
> the pseudopotentials.
>
> Best regards,
>
> Derek
>
>

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[Pw_forum] RE : Problem with pp.x and lsign option

2012-11-17 Thread BARRETEAU Cyrille

Thanks Paolo,

I saw this instruction in the error message but did not manage to make it work.
Now it is clear I will try your suggestion  at once.


 cyrille



Cyrille Barreteau phone :  +33 (0)1 69 08 
29 51
CEA Saclay   cellphone:   +33 (0)6 47 53 66 
52
IRAMIS, SPCSI,  Bat. 462fax :+33 (0)1 69 08 84 46
91191 Gif sur Yvette Cedex   email:cyrille.barreteau at 
cea.fr
FRANCE

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
==


De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de Paolo Giannozzi [giannozz at democritos.it]
Date d'envoi : vendredi 16 novembre 2012 22:31
? : PWSCF Forum
Objet : Re: [Pw_forum] Problem with pp.x and lsign option

On Nov 16, 2012, at 16:30 , BARRETEAU Cyrille wrote:
>
> It fails because it seems that the Gamma point option is not possible
> and I got the error message:
> BEWARE plot Requiring G-space interpolation

you also get an explanation on what to do: split the pp.x calculation
into two, the first one
saving the desired quantity to an intermediate file (filplot):

   &INPUTPP
  fileplot='intermediate file'
  [other postprocessing options]
   /
   [no &PLOT ... / namelist]

the second  just plotting the intermediate file:
   &INPUTPP
 [empty]
   /
  &PLOT
filepp(1)='intermediate file'
[other plotting options]
   /

It is clumsy but it is not worth to invest time to solve a specific
problem in a code
that needs anyway to be rewritten in a saner way

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




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[Pw_forum] Problem with pp.x and lsign option

2012-11-16 Thread BARRETEAU Cyrille

Dear all,

I am trying to calculate the wave function along a given line. In my case i 
would really like the wave function and not  its square.
My system is a Cr001 surface and I am looking at a particular surface state at 
the Gamma point.
Therefore after doing a scf calculation I perform a nscf calculation at Gamma 
point (by setting the Gamma card for K_POINTS).
Then I am  using pp.x with the following input file (with lsign=.true. to 
obtain the sign of the wavefunction):

&inputPP
outdir='/scratch/cont003/cbarret/tmp',
prefix='Cr001',
plot_num=7,
filplot= 'Cr001.pot',
kpoint= 2,
kband= 65,
lsign=.true.
/
&plot
iflag=1,
output_format=0,
e1(1)= 0,
e1(2)= 0,
e1(3)= 13,
x0(1)= 0,
x0(2)= 0,
x0(3)= 0,
nx= 1000
/

It fails because it seems that the Gamma point option is not possible and I got 
the error message:
BEWARE plot Requiring G-space interpolation

I have decided to redo the calculation also at the Gamma point but without 
using the Gamma card but entering one kpoint by hand:
K_POINTS (tpbia)
1
0.0 0.0 0.0 1.0

Then it works. However the wave function that comes out is very irregular. I 
then performed another calculation but with the option lsign=.false.
and the result is much more regular (but I do not have the sign of the 
wavefunction..)

It seems that the extraction of the sign of wavefunction is not working 
properly. Or maybe I am not doing things properly.

Thanks in advance.

  Cyrille






Cyrille Barreteau phone :  +33 (0)1 69 08 
29 51
CEA Saclay   cellphone:   +33 (0)6 47 53 66 
52
IRAMIS, SPCSI,  Bat. 462fax :+33 (0)1 69 08 84 46
91191 Gif sur Yvette Cedex   email:cyrille.barreteau at 
cea.fr
FRANCE

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
==


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[Pw_forum] RE : magnetic moment

2012-10-11 Thread BARRETEAU Cyrille

I guess you are trying to simulate AF/FM magnetic structure of FeRh.

You should not worry about the fact that Fe magnetic moment is not an integer 
since this is a crystal and not an atom.
However I am not sure that you do not have a problem since in the AF structure 
Rh atom should not bear any magnetic moment (see PRB 46, 14 198 (1992)).

You should provide your input file to check if you have defined your system 
correctly.

cyrille




Cyrille Barreteau phone :  +33 (0)1 69 08 
29 51
CEA Saclay   cellphone:   +33 (0)6 47 53 66 
52
IRAMIS, SPCSI,  Bat. 462fax :+33 (0)1 69 08 84 46
91191 Gif sur Yvette Cedex   email:cyrille.barreteau at 
cea.fr
FRANCE

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
==


De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de Sakhrawi Taoufek [tsakhrawi at yahoo.com]
Date d'envoi : jeudi 11 octobre 2012 11:24
? : PWSCF Forum
Objet : [Pw_forum] magnetic moment

Dear all,

I try to do a calculation of antiferromagnetic FeRh, by changing different 
parameters (point_k, smearing, ECUT ...),  i can find the expected value of the 
total magnetic moment wich is not the case for the magnetic moment of each 
atom. Is there a way to get the magnetic moment of each atom in the input cell??

thinks

---
Sakhraoui Taoufik
Ph.D student
Faculty of Sciences of Monastir
Department of Physics
L.M.C.N
Monastir, Tunisia

---
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[Pw_forum] RE : magnetic moment

2012-10-11 Thread BARRETEAU Cyrille

Excuse me, but could you be more specific and "intelligible" .
What is exactly your problem?

   cyrille



Cyrille Barreteau phone :  +33 (0)1 69 08 
29 51
CEA Saclay   cellphone:   +33 (0)6 47 53 66 
52
IRAMIS, SPCSI,  Bat. 462fax :+33 (0)1 69 08 84 46
91191 Gif sur Yvette Cedex   email:cyrille.barreteau at 
cea.fr
FRANCE

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
==


De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de Sakhrawi Taoufek [tsakhrawi at yahoo.com]
Date d'envoi : jeudi 11 octobre 2012 11:24
? : PWSCF Forum
Objet : [Pw_forum] magnetic moment

Dear all,

I try to do a calculation of antiferromagnetic FeRh, by changing different 
parameters (point_k, smearing, ECUT ...),  i can find the expected value of the 
total magnetic moment wich is not the case for the magnetic moment of each 
atom. Is there a way to get the magnetic moment of each atom in the input cell??

thinks

---
Sakhraoui Taoufik
Ph.D student
Faculty of Sciences of Monastir
Department of Physics
L.M.C.N
Monastir, Tunisia

---
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[Pw_forum] RE : starting_magnetization

2012-09-28 Thread BARRETEAU Cyrille

Let me add that it can have an influence on the final magnetization in cases 
where several metastable magnetic solution coexist.  Whenever you observe such 
dependence on the starting magnetization it is safe to do some kind of fixed 
spin moment calculation. 

  Cyrille

Cyrille Barreteau phone :  +33 (0)1 69 08 
29 51
CEA Saclay   cellphone:   +33 (0)6 47 53 66 
52
IRAMIS, SPCSI,  Bat. 462fax :+33 (0)1 69 08 84 46
91191 Gif sur Yvette Cedex   email:cyrille.barreteau at 
cea.fr
FRANCE

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
==

De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de Paolo Giannozzi [giannozz at democritos.it]
Date d'envoi : vendredi 28 septembre 2012 18:23
? : Sakhrawi Taoufek; PWSCF Forum
Objet : Re: [Pw_forum] starting_magnetization

On Fri, 2012-09-28 at 17:06 +0100, Sakhrawi Taoufek wrote:

> i can't understand the relation between starting_magnetization and the
> magnetic moment

starting_magnetization is used only to break the symmetry and has no
relation with the final magnetization

P.

--
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

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[Pw_forum] RE : error with spin polarized calculation with SOC

2012-07-05 Thread BARRETEAU Cyrille

If you want to use SOC or do non-collinear caculation you should take nspin=4
(If you do not define nspin it will be automatically be set to 4)

  Cyrille




Cyrille Barreteau phone :  +33 (0)1 69 08 
29 51
CEA Saclay   cellphone:   +33 (0)6 47 53 66 
52
IRAMIS, SPCSI,  Bat. 462fax :+33 (0)1 69 08 84 46
91191 Gif sur Yvette Cedex   email:cyrille.barreteau at 
cea.fr
FRANCE

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
==


De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de Thaneshwor Kaloni [tkaloni at gmail.com]
Date d'envoi : jeudi 5 juillet 2012 12:47
? : pw_forum
Objet : [Pw_forum] error with spin polarized calculation with SOC

Dear QE Users,

I would like to perform spin polarized calculations with SOC.
I am receiving following errors. Could anyone please assist me?


**
INPUT
***
&control
calculation='scf',
restart_mode='from_scratch',
prefix='C',
pseudo_dir = '/home/kalonitp/code/pseudo/',
outdir='t/',
tefield = .true.
dipfield = .true.
/
 &system
ibrav = 4, a=3.86, b=3.86,
c=15,cosac=0.0, cosbc=0.0, cosab=-0.5
nat=2, ntyp=1, nbnd=10,
ecutwfc =60,
occupations='smearing',smearing='gaussian', degauss=0.05,
lspinorb=.true.
noncolin=.true.
nspin=2,
starting_magnetization=0.7
london=.true.
edir = 3
eamp = 0.001
emaxpos = 0.5
eopreg = 0.1
/
 &ELECTRONS
mixing_beta=0.7,
conv_thr = 1.0D-6,
/
ATOMIC_SPECIES
Si28.0855 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS (crystal)
Si  -0.001668875  -0.003337750   0.007491059
Si   0.331668875   0.663337750   0.037508941
K_POINTS {automatic}
8 8 1 0 0 0

**
OUTPUT
*
 Program PWSCF v.4.3.1  starts on  5Jul2012 at 11:13:34

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org";,
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

 Parallel version (MPI), running on10 processors
 R & G space division:  proc/pool =   10

 Current dimensions of program PWSCF are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3
 Waiting for input...
 Presently no symmetry can be used with electric field

 %%
 from iosys : error # 1
 noncolin .and. nspin==2 are conflicting flags
 %%

 stopping ...

Best, Kaloni
King Abdullah University of Science and 
Technology
KSA, Saudi Arabia
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[Pw_forum] RE : vc-md temperature increases

2011-12-05 Thread BARRETEAU Cyrille

Dear Lily,

Indeed the non magnetic ground state of iron is fcc therefore if you start from 
bcc your system is very unhappy.
As suggested by Mike you should set nspin=2. However do not forget that by 
doing vc-md you will move atoms according to a given "molecular" temperature 
but you will totally ignore the spin temperature which is another complicated 
story:-) Any hint to do a spin+molecular dynamic from ab-initio would be very 
welcome:-)
Some attempts to do it from empirical models have been proposed but this 
remains rather tricky.

good luck..
  cyrille

Cyrille Barreteau phone :  +33 (0)1 69 08 
29 51
CEA Saclay   cellphone:   +33 (0)6 47 53 66 
52
IRAMIS, SPCSI,  Bat. 462fax :+33 (0)1 69 08 84 46
91191 Gif sur Yvette Cedex   email:cyrille.barreteau at 
cea.fr
FRANCE

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
==

De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part 
de Mike Mehl [Michael.Mehl at nrl.navy.mil]
Date d'envoi : lundi 5 d?cembre 2011 15:36
? : Lily Anh; PWSCF Forum
Objet : Re: [Pw_forum] vc-md temperature increases

Since BCC Fe is magnetic, I suspect you will get better results by adding

 nspin=2,

to your &system block.

On 12/05/2011 04:13 AM, Lily Anh wrote:
> Hi all,
>
> I am running a 'vc-md' calculation with PW.X in QE v4.1.1. The system is
> bcc-Fe supercell of 16 atoms. The target temperature were set to 600 K
> in the input file while the temperature goes up all the way to more than
> 1000 K. I tried with a much larger supercell (128 atoms), this problem
> still happens.
>
> Does anyone know how to fix this?
>
> Many thanks!
> Lily
>
>
>
> I attached my input file here:
>

> &system
> nosym=.t., ibrav = 0, celldm(1) =9.3,nat= 16, nbnd=300,ntyp= 1,
> ecutwfc=40,ecutrho=400,occupations='smearing', smearing='mp', degauss=0.02
> /
> &electrons
> mixing_mode='TF'
> mixing_beta= 0.7
> /

--
Michael J. Mehl
Head, Center for Computational Materials Science
Naval Research Laboratory Code 6390
Washington DC
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[Pw_forum] RE : problem

2011-10-08 Thread BARRETEAU Cyrille

Could you be more precise and sign your post!!

  Cyrille

= 
Cyrille Barreteau  phone : +33 (0)1 69 08 29 51 
CEA Saclay fax :   +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,  Bat. 462   email  cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 
 
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
==



 Message d'origine
De: pw_forum-bounces at pwscf.org de la part de mariam malmir
Date: sam. 08/10/2011 11:45
?: pw_forum at pwscf.org
Objet : [Pw_forum] problem
 
i doped one atom on carbon nanotube in few positions.
how understand which position is good?
thanks

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[Pw_forum] RE : how to calculate magnetic moment on each atoms

2011-10-05 Thread BARRETEAU Cyrille


You can use projwfc.x to obtain a lowdin projection onto atomic like 
wavefunctions of the electronic density.
You will obtain both local integrated quantities (local charges and moments) 
and local density of
states on each atom and orbital.

cyrille

= 
Cyrille Barreteau  phone : +33 (0)1 69 08 29 51 
CEA Saclay fax :   +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,  Bat. 462   email  cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 
 
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
==



 Message d'origine
De: pw_forum-bounces at pwscf.org de la part de patriot pershing
Date: mer. 05/10/2011 09:06
?: Pw_forum at pwscf.org
Objet : [Pw_forum] how to calculate magnetic moment on each atoms
 
dear any one:
i have performed scf calculations for Ferromagnetic (FM) and
anti-ferromagnetic (AFM) state of C doped ZnO and i would known how to
calculate the magnetic moment on each atoms in my supercell as well as
electronic charge density for the spin up and down
best regards

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[Pw_forum] RE : why are there two Fermi energies?

2011-04-21 Thread BARRETEAU Cyrille

Dear Eduardo

Let me precise a little this point.
If you do a fixed total moment calculation as explained by Lorenzo you get two 
different Fermi energies.
You can also plot E(M) ie the total energy with respect to the total 
magnetization. You will then find a minimum of energy (or several ones if you 
have metastable solutions) for a given M0. This M0 corresponds to the true 
ground state and for this particular case the two Fermi energies are aligned..

hth

  cyrille

== 
Cyrille Barreteau  phone : 
+33 (0)1 69 08 29 51 
CEA Saclay fax :
  +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,Batiment 462email 
cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
==

De: pw_forum-bounces at pwscf.org de la part de Lorenzo Paulatto
Date: jeu. 21/04/2011 11:00
?: PWSCF Forum
Objet : Re: [Pw_forum] why are there two Fermi energies?

On Thu, 21 Apr 2011 01:35:39 +0200, Eduardo Ariel Menendez Proupin 
 wrote:
> Why are there two Fermi energies in certain spin-polarized calculations ?
>
> input starting_magnetization(1) = 0.0,
> starting_magnetization(2) = 0.5,
> output  the Fermi energy is 6.1598 ev
>!total energy  =-502.92538790 Ry
>
> input   tot_magnetization = 1
> output the spin up/dw Fermi energies are 6.38216.1598 ev
>   !total energy  =-502.92538790 Ry
>
> What is the meaning of the spin up Fermi level in the second case?

Dear Eduardo, if you force the system to have a certain magnetization 
(i.e. setting tot_magnetization) you are actually asking to occupy the 
"up" spin orbital more then the "down" spin ones, i.e. you have more up 
electrons then down electrons. This is achieved by filling the up orbitals 
up to a higher energy than the down orbitals, by setting two distinct 
Fermi energies.

On the other hand, if you only set starting magnetization, you get the 
computational ground state, where up and down orbitals are be filled up to 
the same level; what changes is the KS eigenvalues.

hth, lorenzo

>
> This numbers are for a 64 atoms Si unit cell with one Si replaced by Al, 
> and
> only one k-point, but the same happens with more k-points. I also used 
> Fermi
> smearing with a very low smearing.
>  There is a difference if I set the starting magnetization or the total
> magnetization, with pw.x version 4.2.1. However, despite reporting 
> different
> Fermi levels, the total energy and magnetization are equal. Also are 
> equal
> KS energies, at least around the Fermi levels.
>
> Thanks,
>
> Eduardo Menendez
> Departamento de Fisica
> Facultad de Ciencias
> Universidad de Chile
> Phone: (56)(2)9787439
> URL: http://fisica.ciencias.uchile.cl/~emenendez

--
Lorenzo Paulatto (IdR)
IMPMC - CNRS UMR 7590 & Universit? P&M Curie
T23-C23/24-4e16 - 4 place Jussieu - 75252 Paris Cedex5
phone: +33 (0)144 27 5211
www:   http://www-int.impmc.upmc.fr/~paulatto/
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[Pw_forum] RE : RE : subtile error for non collinear calculations with aGGA pseudo

2011-02-22 Thread BARRETEAU Cyrille

I have done some checks on the 4.3a version and now everything seems to  work 
fine for both lda and gga pseudos. In particular I have done calculations of an 
antiferro bcc chromium with collinear and non collinear option. Now I do not 
get any "NaN" message and both calculations perfectly agree (up to numerical 
precision) which was not the case with the 4.2.1  versionfor a gga pseudo..

cyrille

== 
Cyrille Barreteau  phone : 
+33 (0)1 69 08 29 51 
CEA Saclay fax :
  +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,Batiment 462email 
cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
==

De: pw_forum-bounces at pwscf.org de la part de Paolo Giannozzi
Date: lun. 21/02/2011 21:24
?: PWSCF Forum
Objet : Re: [Pw_forum] RE : subtile error for non collinear calculations with 
aGGA pseudo

On Feb 21, 2011, at 21:07 , BARRETEAU Cyrille wrote:

> both calculations perfectly agree (up to numerical precision)
> for a LDA pseudo but not for a GGA pseudo. This is probably
> due to the error mentioned previously (corrected in the CVS
> version).

I think it is a different problem. It arises only with GGA because
you need gradients to calculate the xc functional.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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[Pw_forum] RE : subtile error for non collinear calculations with aGGA pseudo

2011-02-21 Thread BARRETEAU Cyrille

Paolo,

In fact I have compared collinear and non collinear calculation for a 
"collinear situation" (bcc Cr AF): both calculations perfectly agree (up to 
numerical precision) for a LDA pseudo but not for a GGA pseudo. This is probaly 
due to the error mentionned previously (corrected in the CVS version). 
Therefore following Andrea's suggestion I will try the last cvs version to 
check that  gga pseudo work also..

good evening

  cyrille

== 
Cyrille Barreteau  phone : 
+33 (0)1 69 08 29 51 
CEA Saclay fax :
  +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,Batiment 462email 
cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
==

De: pw_forum-bounces at pwscf.org de la part de Paolo Giannozzi
Date: lun. 21/02/2011 20:55
?: PWSCF Forum
Objet : Re: [Pw_forum] subtile error for non collinear calculations with aGGA 
pseudo

On Feb 21, 2011, at 13:59 , Cyrille Barreteau wrote:

> Moreover I have tried to do a calculation of a collinear
> configuration with or without the 'noncolin' option. In
> principle both should lead to almost the same solution.

in practise, they don't. It is a known problem (Andrea
explained it to me some time ago), not related to bad
coding but to a more fundamental and subtle problem
of how to define the quantization axis

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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[Pw_forum] RE : subtile error for non collinear calculations witha GGA pseudo

2011-02-21 Thread BARRETEAU Cyrille

Andrea,
 
Thanks for your anwer. I will therefore download the CVS version and do some 
testing.
 
By the way I have also noticed that some pseudopotentials generated by old 
version of ld1.x (typically older than 4.0.5) are no longer accepted by  pw. 
Does it mean that some errors were found in ld1.x. Or is it due to a 
modification of the format?
 
thanks
  cyrille
 
== 
Cyrille Barreteau  phone : 
+33 (0)1 69 08 29 51 
CEA Saclay fax :
  +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,Batiment 462email 
cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 
 
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
==



De: pw_forum-bounces at pwscf.org de la part de Andrea Dal Corso
Date: lun. 21/02/2011 18:39
?: PWSCF Forum
Objet : Re: [Pw_forum] subtile error for non collinear calculations witha GGA 
pseudo




On Mon, 2011-02-21 at 13:59 +0100, Cyrille Barreteau wrote:
> Dear all
>
> I have noticed an usual behavior when doing non collinear calculation
> with a GGA pseudopotential.
>
> During the iteration process there are some NaN appearing in the output
> file (see below). The strange thing is that the code continues and
> converges..
>
> iteration #  1 ecut=35.00 Ry beta=0.30
>  Davidson diagonalization with overlap
>  ethr =  1.00E-02,  avg # of iterations =  2.0
>   NaN NaN NaN

This error has been already corrected in the cvs version a few months
ago. Note however that GGA + noncollinear is less stable than the
other parts of QE.

HTH,

Andrea

>
> This type of Pb is not present when using a LDA pseudo.
>
> Moreover I have tried to do a calculation of a collinear configuration
> with or without the 'noncolin' option. In principle both should lead to
> almost the same solution. This is not the case. There are some
> differences which according to me are larger than just numerical
> errors..
>
> I guess there is some kind of Pb when performing non collinear
> calculations with a GGA pseudo.
>
> thanks to give me a hint to solve this problem
>
>   cyrille
>
--
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Bonomea 265  Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it


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[Pw_forum] RE : RE : A question on atomic magnetic moments

2011-02-14 Thread BARRETEAU Cyrille

Dear Giovani
 
I personnaly did calculations on Fe clusters some time ago. I always found 
"almost integer" magnetic moments.
However I once encoutered some difficulties with the default  value of "nbnd". 
I had to increase it. Try to set nbnd=20 for example...
 
Magnetic clusters can be very tricky.. It also very common to find several 
magnetic solutions..
 
good luck
 
 cyrille
 
== 
Cyrille Barreteau  phone : 
+33 (0)1 69 08 29 51 
CEA Saclay fax :
  +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,Batiment 462email 
cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 
 
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
==



De: pw_forum-bounces at pwscf.org de la part de Giovani Faccin
Date: lun. 14/02/2011 05:50
?: PWSCF Forum
Objet : Re: [Pw_forum] RE : A question on atomic magnetic moments


Dear Cyrille,

First of all, thanks for the reply on my post.

Following your suggestion, I've run a few calculations with lower degauss 
values. In particular, the ones reported on the message for Duy Le were made 
with a much smaller value ( 0.005 ) than the original 0.02 from the first 
message. Besides that, I've tried degauss values as low as 0.002 without any 
significant improvement on the final magnetization. 

I'm still wondering how do people find 6.00 so easily for the magnetization. 
I'm trying with 2 different DFT codes and no way I'm reaching those results, 
even though bulk/dimer equilibrium distances and force constants appear to be 
ok.

Any other ideas, just tell me, I'll try it and report back on the list.

Thanks again,

Giovani



2011/2/13 BARRETEAU Cyrille 


Dear Giovani
Try to decrease the degauss value of your smearing.. and see what 
happens.

 cyrille


==
Cyrille Barreteau  
phone : +33 (0)1 69 08 29 51
CEA Saclay 
fax :  +33 (0)1 69 08 84 46
IRAMIS, SPCSI,Batiment 462email 
cyrille.barreteau at cea.fr
91191 Gif sur Yvette Cedex
FRANCE

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
==



De: pw_forum-bounces at pwscf.org de la part de Giovani Faccin
Date: dim. 13/02/2011 07:16
?: PWSCF Forum
Objet : Re: [Pw_forum] A question on atomic magnetic moments


Dear Paolo,

Thanks for the reply.

Just to make sure that the simulation cell size is not an issue (so 
that the system is really finite), I've tested different possibilities, 
including some quite big cells. Still, after a certain size the value of the 
magnetization is converging to 6.82 instead of the expected 6.

So something else is causing this. Unfortunately I've got no clue as to 
what could it be.

Should it be of any help, this is my input file:


 &CONTROL
calculation = 'scf' ,
   restart_mode = 'from_scratch' ,
 wf_collect = .true. ,
 outdir = './output' ,
 pseudo_dir = '../pseudo/' ,
 prefix = 'fe' ,
  etot_conv_thr = 1.0D-9 ,
  forc_conv_thr = 1.0D-6 ,
tstress = .true. ,
tprnfor = .true. ,
 /
 &SYSTEM
  ibrav = 1,
  celldm(1) = 43,
nat = 2,
   ntyp = 1,
ecutwfc = 100 ,
ecutrho = 300 ,
occupations = 'smearing' ,
degauss = 0.02 ,
   smearing = 'methfessel-paxton' ,
  nspin = 2 ,
  starting_magnetization(1) = 1.0,
 /
 &ELECTRONS
   conv_thr = 1.0e-9 ,
mixing_beta = 0.7 ,
diagonalization = 'david' ,
 /
ATOMIC_SPECIES
  Fe   58.69000  Fe.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS ang

[Pw_forum] RE : A question on atomic magnetic moments

2011-02-13 Thread BARRETEAU Cyrille

Dear Giovani
Try to decrease the degauss value of your smearing.. and see what happens.
 
  cyrille
 
 
== 
Cyrille Barreteau  phone : 
+33 (0)1 69 08 29 51 
CEA Saclay fax :
  +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,Batiment 462email 
cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 
 
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
==



De: pw_forum-bounces at pwscf.org de la part de Giovani Faccin
Date: dim. 13/02/2011 07:16
?: PWSCF Forum
Objet : Re: [Pw_forum] A question on atomic magnetic moments


Dear Paolo,

Thanks for the reply.

Just to make sure that the simulation cell size is not an issue (so that the 
system is really finite), I've tested different possibilities, including some 
quite big cells. Still, after a certain size the value of the magnetization is 
converging to 6.82 instead of the expected 6.

So something else is causing this. Unfortunately I've got no clue as to what 
could it be.

Should it be of any help, this is my input file:


 &CONTROL
 calculation = 'scf' ,
restart_mode = 'from_scratch' ,
  wf_collect = .true. ,
  outdir = './output' ,
  pseudo_dir = '../pseudo/' ,
  prefix = 'fe' ,
   etot_conv_thr = 1.0D-9 ,
   forc_conv_thr = 1.0D-6 ,
 tstress = .true. ,
 tprnfor = .true. ,
 /
 &SYSTEM
   ibrav = 1,
   celldm(1) = 43,
 nat = 2,
ntyp = 1,
 ecutwfc = 100 ,
 ecutrho = 300 ,
 occupations = 'smearing' ,
 degauss = 0.02 ,
smearing = 'methfessel-paxton' ,
   nspin = 2 ,
   starting_magnetization(1) = 1.0,
 /
 &ELECTRONS
conv_thr = 1.0e-9 ,
 mixing_beta = 0.7 ,
 diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   Fe   58.69000  Fe.pbe-nd-rrkjus.UPF 
ATOMIC_POSITIONS angstrom 
   Fe  0.00.00.0
   Fe  2.047510   0.00.0
K_POINTS automatic 
  1 1 1   1 1 1 

Any suggestions are highly welcome.

Giovani



2011/2/12 Paolo Giannozzi 



On Feb 11, 2011, at 17:09 , Giovani Faccin wrote:

> My question: shouldn't those numbers be integers?


only in finite systems, if you neglect spin-orbit.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




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-- 
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[Pw_forum] RE : positive Fermi energy

2010-10-24 Thread BARRETEAU Cyrille

David,
 
Ef=7.8eV is probably the right value and therefore you can plot the DOS and 
define Ef as the new zero of energy if you wish...
 
cyrille
 
 
== 
Cyrille Barreteau  phone : 
+33 (0)1 69 08 29 51 
CEA Saclay fax :
  +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,Batiment 462email 
cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 
 
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
==



De: pw_forum-bounces at pwscf.org de la part de david grifith
Date: sam. 23/10/2010 21:57
?: pw_forum at pwscf.org
Objet : Re: [Pw_forum] positive Fermi energy


   Dear Cyrille and Users

  Thanks for your answer. However, I don't want to calculate the energy of 
vacuum; Really I want to draw the DOS and PDOS of the BULK graphite correctly. 
I don't know that I should use the +7.8 eV as the Fermi energy in the DOS 
diagram either set it to zero and rescale the other energies or something else 
?  





  You should know that within DFT calculations the zero of energy of a 
periodic system is NOT the vacuum.





where is the zero of energy here ? and in which way the QE chooses it ?   
  
  
 Also, can one compare this Fermi energy with the Fermi energy of another 
material, or  is such comparison reliable ?   





 If you want to get the energy of vacuum you can simulate for example a 
surface with the "supercell" method  ie including empty space between slabs. 
You will get the vacuum energy (and therefore also the work function) by 
plotting the potential far away from you slabs in the "empty" region.

cyrille

Dear All

I get positive Fermi energy (+7.8 eV) for bulk graphite by Quantum 
Espresso.
Positive energy is meaningless for me here. Would you please say me 
that in
whcih way QE selects the zero energy?
As I know the vacuum should be considered as zero energy.  I appreciate 
you
in advance to solve the problem.

--
Sincerely Yours
David G.
JCU



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[Pw_forum] RE : question about pseudo and lowdin analysis

2010-10-23 Thread BARRETEAU Cyrille

Thank you Paolo for your answer. I am quite sure there is nothing wrong in the 
lowdin charge analysis algorithm.
I was just a bit surprised of the result.
By the way I have also tested with a similar system Co/Au(111) and got the same 
tendancy.

cyrille

== 
Cyrille Barreteau  phone : 
+33 (0)1 69 08 29 51 
CEA Saclay fax :
  +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,Batiment 462email 
cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 

Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
==

De: pw_forum-bounces at pwscf.org de la part de Paolo Giannozzi
Date: ven. 22/10/2010 19:08
?: PWSCF Forum
Objet : Re: [Pw_forum] question about pseudo and lowdin analysis

Cyrille Barreteau wrote:

> How the inclusion or not of p wavefunction affects the quality of the
> pseudo?

if the pseudopotential is the same and you just add a p atomic orbital
to the PP file, nothing will change in the calculation (apart from a
small difference in slef-consistency  because the starting point is
slightly different). The Lowdin charges will change, as they always
do since they depend upon the set of atomic orbitals used for the
projection. A difference of 1/3 of an electron is rather surprising,
but I don't see any reason to think that there is anything wrong in
the algorithm. Likely, yet another indication that "atomic" charges
should be taken with a (rather large) grain of salt

Paolo
--
Paolo Giannozzi, Democritos and University of Udine, Italy
___
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[Pw_forum] RE : positive fermi energy

2010-10-23 Thread BARRETEAU Cyrille

David,
 
You should know that within DFT calculations the zero of energy of a periodic 
system is NOT the vacuum. If you want to get the energy of vacuum you can 
simulate for example a surface with the "supercell" method  ie including empty 
space between slabs. You will get the vacuum energy (and therefore also the 
work function) by plotting the potential far away from you slabs in the "empty" 
region.
 
cyrille
 
 
== 
Cyrille Barreteau  phone : 
+33 (0)1 69 08 29 51 
CEA Saclay fax :
  +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,Batiment 462email 
cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 
 
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
==



De: pw_forum-bounces at pwscf.org de la part de david grifith
Date: sam. 23/10/2010 13:59
?: PwSCF Forum
Objet : [Pw_forum] positive fermi energy


Dear All
 
I get positive fermi energy (+7.8 eV) for bulk graphite by Quantum Espresso. 
Positive energy is meaningless for me here. Would you please say me that in 
whcih way QE selects the zero energy?
As I know the vacuum should be considered as zero energy.  I appreciate you in 
advance to solve the problem.

-- 
Sincerely Yours
David G.
JCU


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[Pw_forum] RE : Stoner parameter estimation

2009-07-19 Thread BARRETEAU Cyrille

Dear Yang,

A way to estimate the Stoner parameter is to do a series of scf calculations at 
several
lattice parameters (without any constraint). For the value of the lattice 
parameter at which the magnetsim just appears the Stoner criterion is exactly 
fulfilled, i.e. In(Ef)=1.
Where n(Ef) is the density of states at the Fermi level (and per spin).
In this way you can evaluate I from n(Ef).

best wishes

  cyrille


==
Cyrille Barreteau  | phone : +33 (0)1 69 08 29 51
CEA Saclay | fax   : +33 (0)1 69 08 84 46
DSM/IRAMIS/SPCSI   | email cyrille.barreteau at cea.fr
Batiment 462   |
91191 Gif sur Yvette Cedex  FRANCE
   
http://iramis.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html
==



 Message d'origine
De: pw_forum-bounces at pwscf.org de la part de ??
Date: sam. 7/18/2009 01:20
?: PWSCF Forum
Objet : [Pw_forum] Stoner parameter estimation
 
Hi, Has anybody used pwscf to estimate the Stoner parameter.
I want do this simple test for my system. I start with the Palladium
bulk, using the fixing moment calculation, and then get the difference
of the total energy and the single particle energy as a function of the
fixed moment, which is supposed to be magnetic energy, 0.25*I*M^2.
So, we could get the Stoner parameter. The result I got is quite not
reasonable. I would ask if this way is reasonable?

Thank you,


Yang

-- 
University of Nebraska at Lincoln

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[Pw_forum] Permanent Research Fellow position in nanomagnetism

2009-03-16 Thread BARRETEAU Cyrille

Dear Pwscf users and developers...

A permanent Research Fellow position (no teaching duties) is available in the
theoretical group of ?Modelisation of Surfaces, Interfaces and Nanostructures?
(MSIN) of the laboratory ?Service de Physique et Chimie des Surfaces et
Interfaces? (SPCSI) (http://iramis.cea.fr/spcsi/) at CEA-Saclay ,
France.

Please find more details in the attached file and text below

Cyrille Barreteau

Permanent Research Fellow position

CEA-Saclay, France

MAGNETISM AND ELECTRONIC TRANSPORT IN NANOSTRUCURES

Profile:
We are looking for an expert in the magnetic properties of materials (metals,
oxides etc..) at the nanometer scale (clusters, surfaces, interfaces) with a
strong expertise in electronic structure calculations (DFT-based and/or TB
methods) and willing to apply them to realistic systems. Beyond the strict
study of the electronic structure, essential to deal with nanomagnetism, a
broader knowledge in spin-polarized electronic transport, magnetic interactions
and anisotropy would be an advantage. In addition to electronic structure
techniques the candidate should also be open to the use and development of
(semi)empirical methods (Heisenberg Hamiltonian, interatomic potentials..) in
order to study complex systems containing a large number of atoms.

The successful candidate will join the MSIN group and will interact with the
members of the group, for example by:
? Implementing new theoretical approaches for the study of nanomagnetism.
? Using ab-initio calculations to extract relevant parameters for model
Hamiltonians,
? Developing codes for nanoscale spin polarized electronic transport.

The successful candidate will then strengthen the existing research activities
of our group and will also collaborate with experimental teams at the CEA on
the following topics:
? Spin polarized transport in nanostructures and multilayers.
? Magnetic properties of surfaces and interfaces.
? Magnetic interactions in nanostructures.

Background:
The applicants should hold a PhD, have a postdoctoral research experience and
should have a proven track-record of cutting-edge research (in theoretical
condensed-matter physics or a related field), including an ability to interact
effectively within a research team involving experimentalists as well as other
theoreticians.

Interested candidates are expected to send:
(1) Full CV
(2) List of publications
(3) 2 reference letters

To Dr C. Barreteau ( cyrille.barreteau at cea.fr )

Informal enquiries are welcome and may be addressed to C. Barreteau.

Deadline for application: 1st May 2009.

==
Cyrille Barreteau | phone : +33 (0)1 69 08 29 51
CEA Saclay | fax : +33 (0)1 69 08 84 46
DSM/IRAMIS/SPCSI | email cyrille.barreteau at cea.fr
Batiment 462 |
91191 Gif sur Yvette Cedex FRANCE

http://iramis.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html
==

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