[Pw_forum] graphite cell optimization failed

-empirical dispersion term (proposed by Grimme) and now implemented if pwscf.. good luck cyrille -- == Cyrille Barreteau phone : +33 (0)1 69 08 29 51 CEA Saclayfax : +33 (0)1 69 08 84 46 IRAMIS

[Pw_forum] Doubt in Curie temperature value

-- == Cyrille Barreteau phone : +33 (0)1 69 08 29 51 CEA Saclayfax : +33 (0)1 69 08 84 46 IRAMIS, SPCSI, B?timent 462 email cyrille.barreteau at cea.fr 91191 Gif sur Yvette Cedex FRANCE

[Pw_forum] local magnetic moment in non collinear calculations

would also be interesting to have this local charge within standard LSDA (collinear) calculations. thanks in advance cyrille -- == Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax

[Pw_forum] subtile error for non collinear calculations with a GGA pseudo

ks to give me a hint to solve this problem 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.ba

[Pw_forum] question about pseudo and lowdin analysis

in advance for enligthening up this point. best wishes cyrille -- ====== Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 IRAMIS, SPCSI | email cyrille.barreteau at cea.fr Ba

[Pw_forum] DOS problem

-- == Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 IRAMIS, SPCSI | email cyrille.barreteau at cea.fr Batiment 462 | 91191 Gif sur Yvette Cedex FRANCE http

[Pw_forum] HCP and FCC site energy difference on Cu 111

Dear Wong Kelvin In copper the difference of energy for an adatom in fcc or hcp is very small, see for example: http://prb.aps.org/abstract/PRB/v70/i7/e075415 6 mev seems a very reasonable number. cyrille -- == Cyrille

[Pw_forum] Surface simulation....

program that generates the atomic coordinates automatically. Once you have your atomic positions you will probably have to transform them again to make them fit the various pwscf formats:-) cyrille == Cyrille Barreteau | phone : +33

[Pw_forum] question about constrained magnetization

-- == 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

[Pw_forum] question about constrained magnetization

Gabriele Sclauzero wrote: >Dear Cyrille, > >Cyrille Barreteau wrote: > > >>Dear all, >> >>I want to perform a calculation using the penalization technique. >>In an unconstrained scf calculation the input_magnetization(i) (i=1,ntyp) >>variable con

[Pw_forum] question about constrained magnetization

g my problem. thanks in advance.. 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 | 911

[Pw_forum] LDA and U and OP

rs and SOC). However there is no clear justification of OP in general. regards cyrille ps: see a recent paper from our group: PRB76 024412 (2007). -- ====== Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +

[Pw_forum] about the path length in NEB calculations

at is the question:-) 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 Yv

[Pw_forum] vc-relax

Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > -- == 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.barrete

[Pw_forum] spin orbit

with the usual limitations of TB.. 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 Batimen

[Pw_forum] Problem with nbnd in clusters

. that's all folks. cyrille -- == Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI | email cyrille.barreteau at cea.fr Batiment 462 | 91191 Gif sur Y

[Pw_forum] Problem with nbnd in clusters

-- >Prof Nicola Marzari Department of Materials Science and Engineering >13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA >tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu >_

[Pw_forum] Problem with nbnd in clusters

Stefano de Gironcoli wrote: >Nicola Marzari wrote: > > >>6) this open up my favourite question - should B be spherical or >>cylindrical in DFT ? I.e. should we look like for occupation 1 0 0 >>for the 2p levels, or 1/3 1/3 1/3 ? >> >>7) Last, but important - even using Gamma sampling, PWSCF fi

[Pw_forum] Problem with nbnd in clusters

bnd=12,25). Let me also mention that the "odd" result gives a lower energy than the "reasonable" one. cyrille -- ========== Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08

[Pw_forum] Problem with nbnd in clusters

= >-121.76376546 Ry >Fe_dimer_gamma_nbnd25.scf.out: smearing contrib. (-TS) = >-0.00157856 Ry > >Does the problem (at least the one with 25 bands) disappears if you use >"m-v" of "gaussian" smearing ? >I would expect so... otherwise there is still s

[Pw_forum] Problem with nbnd in clusters

/Fe_dimer_gamma_nbnd25.scf.out thanks for having a look at this case. cyrille - == Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI | email cyrille.barreteau at

[Pw_forum] Problem with nbnd in clusters

what >happens, and look at the states, and the occupations. Anyhow, if >you get to a scf solution, that is a "good" solution for the GGA >problem, although might not be very physical. > >Also, have a look at Kulik et al PRL 2006. > > nico

[Pw_forum] Problem with nbnd in clusters

gonalization schemes? Which one is better, in which case? cyrille Cyrille Barreteau wrote: >Dear pwscf_ers > >I am doing a very simple calculation on a transition metal >dimer and I have a encoutered a strange problem (I love >strange problems:-) > >I have done a first calcul

[Pw_forum] Problem with nbnd in clusters

-- == Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI | email cyrille.barreteau at cea.fr Batiment 462 | 91191 Gif sur Yvette Cedex FRANCE http://www-drecam.cea.fr/spcsi/index.php http://www

[Pw_forum] ion problem

Dear Nicola Thank you for this interesting reference which is exactly the subject of my "worries".. cyrille -- ====== Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DR

[Pw_forum] ion problem

Thanks a lot for this detailed explanation... Hopefully I will succeed to follow this tortuous way, else I will wait for the next release :-) cyrille Giovanni Cantele wrote: >Cyrille Barreteau wrote: > > >>Dear all >> >>I have a question related to this proble

[Pw_forum] ion problem

to compare the energy of clusters with different charges -e -2e etc... Do you have some advices to do such calculation? Is it necessary to take even larger supercells than for neutral clusters? thanks in advance cyrille -- ====

[Pw_forum] restart problem in parallel/serial mode with SOC

Nov 9, 2007, at 9:28 , Cyrille Barreteau wrote: > > > >>I guess there is a small bug somewhere when SOC is switched on.. >> >> > >maybe this one? >http://www.democritos.it:/O-sesame/chngview?cn=4918 >also note this one: >http://www.demo

[Pw_forum] restart problem in parallel/serial mode with SOC

wing my terrible tangle (up in blue:-) cyrille -- ====== Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI | email cyrille.barreteau at cea.fr Batiment 462 | 91191 Gif sur Yvette Cedex FRANCE

[Pw_forum] restart problem in parallel mode

e electronic density). thanks in advance cyrille -- ========== Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI | email cyrille.barreteau at cea.fr Batiment 462

[Pw_forum] how to choose high-symmetry q points in the first irreducible Brillouin zone

Dear Gao, You might find this web site useful: http://www.cryst.ehu.es/cryst/get_kvec.html cyrille -- == Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI

[Pw_forum] Iron cluster relaxation

>> a complete reset and there may be a bug (unless you have >> a 'randomization' of the coordinates due to limited >> accuracy when reading in the so far optimized coordinates). >> >> cheers, >> axel. >> >> KK> KK> Kostya >>

[Pw_forum] Iron cluster relaxation

a bug (unless you have >a 'randomization' of the coordinates due to limited >accuracy when reading in the so far optimized coordinates). > >cheers, > axel. > >KK> >KK> Kostya >KK> >KK> >KK> >KK> --- Axel Kohlmeyer wrote: >K

[Pw_forum] Iron cluster relaxation

/temporaire/cuboctahedron_relax.out thanks in advance for any constructive comment :-) cyrille -- == Cyrille Barreteau CEA Saclay DSM/DRECAM/SPCSI Batiment 462 91191 Gif sur Yvette Cedex FRANCE phone : +33

[Pw_forum] Monkhorst Pack k points

Ok so you are not using the "original" Monkhorst-Pack grid but a slightly modified version always centered on the Gamma point (if j1=j2=j3=0). thanks cyrille >On Tuesday 30 May 2006 11:39, Cyrille Barreteau wrote: > > > >>I am generating the k points by the fo

[Pw_forum] Monkhorst Pack k points

really using MP k points or another scheme? cyrille -- == Cyrille Barreteau CEA Saclay DSM/DRECAM/SPCSI Batiment 462 91191 Gif sur Yvette Cedex FRANCE phone : +33 (0)1 69 08 29 51 fax : +33 (0)1 69 08 84 46

[Pw_forum] espresso3.0 different results in serial and paralel mode...

r = 1.42E-10, avg # of iterations = 1.0 negative rho (up, down): 0.771E-03 0.505E-03 total cpu time spent up to now is 1727.68 secs End of self-consistent calculation -- == Cyrille Barreteau | p

[Pw_forum] espresso3.0 different results in serial andparalelle mode...

/Images/Pisp/cbarreteau/cbarreteau_fr.html http://www-drecam.cea.fr/Phocea/Membres/Cours/index.php == On Jeu 26 janvier 2006 14:42, Gerardo Ballabio a ?crit : > On 01/26/2006 02:07:42 PM, Cyrille Barreteau wrote: >> serial &g

[Pw_forum] espresso3.0 different results in serial and paralelle mode...

36351010 ryd correction for metals =-0.00016084 ryd total magnetization = 3.33 Bohr mag/cell absolute magnetization= 3.35 Bohr mag/cell convergence has been achieved -- ========== Cyrille Barreteau | phon

[Pw_forum] undefined symbol: f_powii

Thank you Paolo, You were right.. There was a problem in my LD_LIBRARY_PATH defined by default in etc/bashrc. Now it works. cyrille On Mar 22 novembre 2005 9:58, Paolo Giannozzi a ?crit : > On Tuesday 22 November 2005 09:35, Cyrille Barreteau wrote: > >> /usr/local/stow/espr

[Pw_forum] undefined symbol: f_powii

/pw.x: undefined symbol: f_powii any idea of what is the problem here? thanks in advance Cyrille -- == Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI

[Pw_forum] LSDA bands not implemented

I have just installed the last version 2.1.2 and I get the same error: %% from bands : error #-2 LSDA bands not implemented %%

[Pw_forum] LSDA bands not implemented

%% On Mer 30 mars 2005 10:05, Axel Kohlmeyer a ?crit : > On Wed, 30 Mar 2005, Cyrille Barreteau wrote: > > > dear cyrille, > > CB> Dear all, > CB> > CB> I was trying to calculate the band structure

[Pw_forum] LSDA bands not implemented

eigenvalues only... What is the problem here? thanks Cyrille -- Cyrille Barreteau | phone:+33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI | email: cbarreteau at cea.fr Batiment 462 | 91191 Gif sur

[Pw_forum] fully relativistic US-PP for Fe

-- Cyrille Barreteau | phone:+33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI | email: cbarreteau at cea.fr Batiment 462 | 91191 Gif sur Yvette Cedex FRANCE web : http://www