Re: [QE-users] Eigenvalues for vc relax not converging

ards, Priya,IITB 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: <giuseppe.matti...@ism.cnr.it> ___

Re: [QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation

etween the initial and final images given by the NEB calculation. The former is 0.091 eV (consistent with vasp and gpaw calculations) but the latter (1.2405 eV) is one order higer than the former. What's wrong with my NEB calculations? Best Jibiao Li Yantze Normal University, China GI

Re: [QE-users] Optimized structure has not been printed

_ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mo

Re: [QE-users] Error in routine gen_at_dj (1): unexpected error in vc-relax calculation with lda+u

ror %%% %%% stopping ... 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-m

Re: [QE-users] 答复: 答复: 答复: Magnetic moment and Spin polarization in cp.x

supercells, so using more k-points than Gamma only is seldom useful Paolo Clarence -- *发件人:* users 代表 Giuseppe Mattioli *发送时间:* 2018年5月31日 22:33:04 *收件人:* Quantum Espresso users Forum *主题:* Re: [QE-users] 答复: Magnetic moment and Spin polarization in cp.x

Re: [QE-users] Getting convergence on a cell obtained from a cif using vc-relax

   0.110202377   0.587178900 S    0.233996439   0.889797623   0.412821100 Cu  -0.0   0.5   0.5 K_POINTS {automatic}   3 3 3 0 0 0 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailm

Re: [QE-users] 答复: Magnetic moment and Spin polarization in cp.x

used it. Flick through CPV/examples/example08 for details Best Giuseppe Quoting LEUNG Clarence : Dear Giuseppe, Is occupations set to 'smearing' , in the cp.x as same as pw.x ? Thank you. Clarence 发件人: users 代表 Giuseppe Mattioli 发送时间: 2018年5月31日

Re: [QE-users] Magnetic moment and Spin polarization in cp.x

e Magnetic moment and Spin polarization in cp.x ? Thank you very much. Clarence CIty University of Hong Kong 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 -

Re: [QE-users] DFT+U and surfaces -- convergence

resso.org/mailman/listinfo/users Matteo Cococcioni Theory and Simulation of Materials École Polytechnique Fédérale de Lausanne GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39

Re: [QE-users] Potential issue with charge density cutoff convergence and K-point grid convergence

iling list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Martina Lessio, Ph.D. Frontiers of Science Lecturer in Discipline Postdoctoral Research Scientist Department of Chemistry Columbia University GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA

Re: [QE-users] Soft Hydrogen Pseudopotentials

ge of a 2D nanoribbon (antimonene). I believe fractional charge H atoms would not be useful for these kinds of materials. Right? I was not aware of this strong dopant effect, but I'd be interested in reading more about it if you have any reference to suggest. Thank you, Matthieu Giusepp

Re: [QE-users] Current use of hybrid xc-functionals (PBE0/HSE)

and screening parameters)? I hope this is not a repeat of a previous question, but the only information I could find was in a 2010 post; http://lists.quantum-espresso.org/pipermail/users/2010-May/016986.html Kind Regards, Chris GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via

Re: [QE-users] Soft Hydrogen Pseudopotentials

on the other side of the surface slab? Thank you, Matthieu Fortin-Deschênes Polytechnique Montréal ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI

Re: [QE-users] [Pw_forum] La pseudopotential

? Many thanks! -- Eleftheria Gkogkosi Applied Mathematics & Physics Dept. National Technical University of Athens http://users.ntua.gr/elefthe ___ Pw_forum mailing list pw_fo...@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum GIUSEPPE MA

Re: [QE-users] ESM calculation with tot_charge in QE

users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users 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 06 906

Re: [QE-users] DFT-D3 in Quantum espresso

Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 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: <

Re: [QE-users] Fwd: projwfc.x out of memory

ilano (MI) Italy e-mail: a.ugolo...@campus.unimib.it ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 -

[Pw_forum] Zn NC_PP from qe-forge

gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. **

[Pw_forum] Zn NC_PP from qe-forge

experience of a given system); > calculations are sometimes art more than science...:-) > Hope this suggestion helps more than the previous one, but listen to > Paolo: do not start production runs unless you've really understood > them. > > Giuseppe > > Giuseppe Mattioli &

[Pw_forum] normal modes visualization

. > > Quoting giuseppe.mattioli at mlib.ism.cnr.it: > > Dear all > > Does anybody know if there is any post-processing tool which allows > > one to visualize normal modes calculated with phonon.x or phcg.x in > > real space, as, for instance, ion displacement movies to be opened >

[Pw_forum] normal modes visualization

ted with phonon.x or phcg.x in > > > real space, as, for instance, ion displacement movies to be opened > > > with xcrysden or xmakemol? > > > Thank you in advance > > > > > > Giuseppe > > > > > > Giuseppe Mattioli > > > ISM-CNR > > &

[Pw_forum] Re : how to construct supercell for an fcc crystal compound

If you like Cartesian coordinates in Angstrom units, then xcrysden makes the job... You can read your pw.x unit-cell output file, replicate the cell, and obtain an xsf file of the supercell, which may be easily rewritten as .xyz HTH Giuseppe Mattioli On Thursday 15 December 2011 11:23:19

[Pw_forum] Hybrid functional for non-scf

?sistance ? l'oppression. **** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:

[Pw_forum] core_hole

011, at 15:44 , Eugenio Furtado wrote: > > Ultrasoft pseudopotentials in UPF format v.2.0.0 are affected by a > > bug compromising their quality. Please regenerate pseudopotential > > file for N > > done (courtesy of Giuseppe Mattioli who, unlike myself, keeps

[Pw_forum] core_hole

Sorry, the previous message was for Paolo only... On Wednesday 21 December 2011 15:21:19 Giuseppe Mattioli wrote: > Non mi ero accorto che il "colpevole" era Eugenio Furtado... Gli ho > insegnato il mese scorso a fare i conti XPS, aveva visto il mio lavoro > sulle pirimidine a

[Pw_forum] core_hole

Forum" > Enviadas: Quarta-feira, 21 de Dezembro de 2011 11:52:36 > Assunto: Re: [Pw_forum] core_hole > > On Dec 20, 2011, at 15:44 , Eugenio Furtado wrote: > > Ultrasoft pseudopotentials in UPF format v.2.0.0 are affected by a > > bug compromising their

[Pw_forum] (no subject)

Are you sure that N atoms inserted into the ZnO lattice substitute Zn atoms? I would put the N atom at the O site, but you know what you're doing... Yours Giuseppe Mattioli On Thursday 29 October 2009 02:52:20 kajal jindal wrote: > Hii, > > I am working on ZnO doped with Nitrogen .I ha

[Pw_forum] roblem with bfgs algorithm optimizer for spin polarized system

?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppressi

[Pw_forum] ussp files

re fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ***

[Pw_forum] surface calculations

Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. **** Giuseppe Mattioli

[Pw_forum] surface calculations

Sorry, anything else? On Tuesday 17 March 2009 10:52:34 Giuseppe Mattioli wrote: > Nothing else? > > On Tuesday 17 March 2009 09:07:08 isaac motochi wrote: > > Dear all, > > I wish to get help in setting up a script that can be used in modeling a > > diamond (111

[Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential

s droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo St

[Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential

tibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:

[Pw_forum] lattice optimization with hybrid

libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?s

[Pw_forum] K-points implemented in TDDFPT?

association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:

[Pw_forum] Problem with convergence parameters forc_conv_thr and etot_conv_thr

eurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sis

[Pw_forum] (no subject)

propri?t?, la s?ret? et la r?sistance ? l'oppression. **** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:

[Pw_forum] (no subject)

5019, Monastir Tunisie. > t?l:+21697487042 > mourad_fsm at yahoo.fr > > > ____ > De : Giuseppe Mattioli > ? : debbichi mourad ; PWSCF Forum pwscf.org> > Envoy? le : Mardi 19 juin 2012 12h27 > Objet : Re: [Pw_forum] (no subject) >

[Pw_forum] Band gap of AlAs (zinc blende) ‏

0.5000 12 > > 0. 0.2000 > 0.5000 13 > > 0. 0.3000 > 0.5000 14 > > 0. 0.4000 > 0.5000 15 > > 0. 0.5000 > 0.5000 16 > > > > *** > > Ramzi Alaya >

[Pw_forum] Davidson diagonalization with overlap

** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et

[Pw_forum] Davidson diagonalization with overlap

Dear Cao The link refers to a prehistoric version of pw and seems to have nothing to do with your problem... I cannot say more without looking at your input file. Giuseppe On Tuesday 15 November 2011 15:24:24 Cao TF wrote: > Dear Giuseppe Mattioli > Thank you very much fo

[Pw_forum] shift of energy

TP CSEA >PH H2 462, Station 3, CH-1015 Lausanne -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute

[Pw_forum] Spectra from GW and TDDFPT

* - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation d

[Pw_forum] Spectra from GW and TDDFPT

he advantage of > efficient computation speed becuase they used different method from the > tranditional methods. Is it? > > Thanks again. > > Jiayu > > > Pw_forum at pwscf.org > > From: Giuseppe Mattioli > Subject: Re: [Pw_forum] Spectra from GW and

[Pw_forum] Spectra from GW and TDDFPT

he smearing method in the scf calculations. > > Thanks. > > Jiayu > > > From: Giuseppe Mattioli > Subject: Re: [Pw_forum] Spectra from GW and TDDFPT > To: PWSCF Forum > Message-ID: <201104131649.52909.giuseppe.mattioli at mlib.ism.cnr.it> > Content-Type: text/plain; c

[Pw_forum] problems with input_dft='vdW-DF' in neb.x calculations

** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droi

[Pw_forum] problems with input_dft='vdW-DF' in neb.x calculations

e you a more > > precise answer. > > > > bests > > > > Layla > > > > > > 2011/4/16 Giuseppe Mattioli > > > >> Dear all > >> I'm facing a strange problem when performing neb.x calculations with the > >> input_dft='vdW-D

[Pw_forum] Pseudo potentials for hybrid DFT

la s?ret? et la r?sistance ? l'oppression. **** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?

[Pw_forum] TDDFT approach for periodic system

ya Sudhir > > > > wrote: > > > Thanks Duy, but the link does not give sufficient information. However, > > > I found a discussion on forum's archive itself where Giuseppe Mattioli > > > has mentioned that TDDPFT does not work for periodic systems :-( > > > &

[Pw_forum] tddfpt.x manual

imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P

[Pw_forum] tddfpt.x manual

nce several months, already ...) > if and when the purported authors will find the time to complete it, it > will hopefully contain the info you are righteously looking for hold on, > and we'll be back hopefully soon > Stefano B > > On Nov 9, 2010, at 11:59 AM, Giuseppe Mattioli wrote

[Pw_forum] Something strange in the calculation with the spin=2 and multiplicity=1

? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli

[Pw_forum] benzoic acid structure optimization

> > ATOMIC_POSITIONS angstrom > > > > > > K_POINTS automatic > > > > > > 1 1 1 1 1 1 > > > > > > Cheers, > > > > > > Matthew Reish > > > University of Otago > > > Dunedin > > > New Zeal

[Pw_forum] PAW pseudopotential with gipaw reconstruction

, sometimes diagonalization goes bananas (both cg and david, both with very tiny wfc mixing). I could suspect a ghost state, but I'm not able to deal with half-core ghosts... So I was looking for something different. Sorry for the long tale and thanks in advance for advice Giuseppe Giuseppe

[Pw_forum] PAW pseudopotential with gipaw reconstruction

ret? et la r?sistance ? l'oppression. **** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:

[Pw_forum] PAW pseudopotential with gipaw reconstruction

ion politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO

[Pw_forum] PAW pseudopotential with gipaw reconstruction

t; quick fix. > > The recipe that I have given is valid for GIPAW , and pw of course. > ciao > emine > ____ > From: Giuseppe Mattioli [giuseppe.mattioli at ism.cnr.it] > Sent: Friday, May 04, 2012 3:16 PM > To: pw_forum at pwscf.org

[Pw_forum] GaAs surface with fractional charges H Zval=1.25, very large estimated scf accuracy

.21931590 > Ga1.49491.448597544.97156219 > As1.50241.00244.55459604 > As1.0000 1.301383875.30991436 > H1.00250.29006390-0.24872539 > H1.-0.29006290-0.24872389 > H0.99251.29045005

[Pw_forum] Errors in PS-KS equation

; > > > > > -- > > Jia Chen -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute

[Pw_forum] Determining Bandgap with DOS

ute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. **** Giuseppe Mattioli CNR

[Pw_forum] Help: About spin-polarization

* - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:

[Pw_forum] Help: About spin-polarization

Sorry, Elio Pacchioni is a friend of mine whom I confused with professor Gianfranco Pacchioni...:-) G. On Friday 18 May 2012 12:10:22 Paolo Giannozzi wrote: > On Fri, 2012-05-18 at 12:01 +0200, Giuseppe Mattioli wrote: > > Elio Pacchioni > > "Elio" (i.e. Helium in

[Pw_forum] (no subject)

l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. **** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10

[Pw_forum] Pseudopotentials for Ga

s que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ****

[Pw_forum] Is spin polarized vdW-DF implemented in QE 5.0?

roits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. **** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Mon

[Pw_forum] HSE vs PBE

ion politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO

[Pw_forum] R: Re: HSE vs PBE

ecutwfc = 95., nbnd = 80, occupations='smearing', > >> degauss=0.01,smearing='gaussian', starting_magnetization(1)=1 > >> input_dft='hse', nqx1= 2, nqx2= 2, nqx3= 2, > >> x_gamma_extrapolation = .TRUE. > >> > >> / > >> > &g

[Pw_forum] virtual states in TDDFT (turbo_lanczos.x) calculations

t? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ****

[Pw_forum] virtual states in TDDFT (turbo_lanczos.x) calculations

looks like -X, but since we are talking about a Hilbert space that > obeys closure and can span both Hamiltonians, this time the > resemblance is more "exact") > > > and I would advise you to use more virtual states, otherwise you will > have too much spil

[Pw_forum] LDA+U.

droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:

[Pw_forum] compile GIPAW on aix

tance ? l'oppression. **** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 -

[Pw_forum] compile GIPAW on aix

ciao Emine It seems to work... Thanks G. On Thursday 02 February 2012 16:52:46 you wrote: > ciao Giuseppe, > try loading the available modules at sp6 first, i usually load make and > sed. hope it helps > emine kucukbenli > > Quoting Giuseppe Mattioli : > > Dear all &

[Pw_forum] compile GIPAW on aix

fi/~apsi/ > Physikalisch-Chemisches Institut der Universitaet Zuerich >Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > On Thu, 2 Feb 2012, Giuseppe Mattioli wrote: > > Dear all > > I'm trying to compile the XSPECTRA code (4.3.2 version) on a power/AIX > > m

[Pw_forum] pseudopotentials for C, H, O and Cl

Dear Jos? First, have a better look... http://qe-forge.org/projects/pslibrary/ http://www.quantum-espresso.org/pseudo.php HTH Giuseppe Giuseppe Mattioli Quoting Jos? Alberto Pires Fernandes : > Hello > > I need to perform a structure optimization for a molecule > containing C

[Pw_forum] pseudopotentials for C, H, O and Cl (Giuseppe Mattioli)

of pseudopotentials in the new library: http://qe-forge.org/projects/pslibrary/ The above ones are in the online library since... ages ago! So they may be considered as "tested", even if nothing is really tested until you really use it. HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy

[Pw_forum] constrained MD with cp.x

s?ret? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM

[Pw_forum] lattice parameter ingap

e est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. **** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MA

[Pw_forum] POPULATION OF CHARGE

the population of each orbital is contained in one/some of the files... HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting bhabya sahoo : > can espresso give the population of charge in in each orbital? > > > > > > > > > > > > b d sahoo > > reserch scolar > > > mumbai >

[Pw_forum] Bulk modulus under pressure?

Dear Bahadir The bulk modulus is -V(dP/dV). You may perform several vc-relax calculations with different P targets and construct your P(V) curve. Then you may calculate the derivative of the curve at a given P value. HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting bahadir : >

[Pw_forum] Hartree calculations for small molecules

urels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. **** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 2

[Pw_forum] charged defect in a unit cell

scriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. **** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ?

[Pw_forum] init_london Error

naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et

[Pw_forum] charged defect in a unit cell

, 2011 at 1:43 AM, Hongsheng Zhao wrote: > > On 07/01/2011 05:19 PM, Giuseppe Mattioli wrote: > > > Dear Tram Bui > > > First, you may want to carefully read the following paper: > > > > > > Van de Walle, C. G.; Neugebauer, J. J. Appl. Phys. 95, 3851 (2

[Pw_forum] problem with symmetry recognition

Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ?

[Pw_forum] What occupation should be used

rescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. **** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ?

[Pw_forum] Using the outdir from vc-relax

ent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. *

[Pw_forum] Using the outdir from vc-relax

rsion did they start > running an scf at the end of a vc-relax calculation? > > > > ____ > From: Giuseppe Mattioli > To: PWSCF Forum > Sent: Wednesday, July 13, 2011 1:04 AM > Subject: Re: [Pw_forum] Using the outdir from vc-relax > > > Wh

[Pw_forum] Can pwscf calculate the structure of charged slab ?

ts naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:

[Pw_forum] How to obtain the excition binding energy of ZnO using pwscf?

stance ? l'oppression. **** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:

[Pw_forum] Dear Users

nce ? l'oppression. **** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:

[Pw_forum] is there a way to find the edge of conduction band from fermi level?

ession. **** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:

[Pw_forum] init_london Error

Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la

[Pw_forum] MD+vdW-DF is not implemented?

et la r?sistance ? l'oppression. **** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06

[Pw_forum] init_london Error

ft="vdw-df" does the same thing? > > Best Regards, > Vikas > On Thu, Jun 23, 2011 at 5:52 AM, Giuseppe Mattioli < > > giuseppe.mattioli at mlib.ism.cnr.it> wrote: > > Dear Vikas > > You can also use the ab-initio implementation of vdW forces by switching &g

[Pw_forum] mkl problem

oute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

[Pw_forum] mkl problem

elmpi_ilp64.alibmkl_gf_ilp64.a > > libmkl_intel_sp2dp.so libmkl_sequential.so > > libmkl_blacs_intelmpi_lp64.a libmkl_gf_ilp64.so > > libmkl_intel_thread.a libmkl.so > > libmkl_blacs_lp64.a libmkl_gf_lp64.a > > libmkl_intel_thread.so libmkl_solv

[Pw_forum] strange behaviour in LDA+U calculations

? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00016 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39

[Pw_forum] strange behaviour in LDA+U calculations

anything work ? > > These are incredibly difficult systems to study - have also a look at > e.g. Kulik et al JCP 2008. > > nicola > > Giuseppe Mattioli wrote: > > Dear all > > I'm facing strange problems while attempting to perform LDA+U > > cal

[Pw_forum] PP for Rhenium

*** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces dro

[Pw_forum] PP for Rhenium

hat is the right method. how to get the required PP of Rhenium i mean > xc functional with pbe approximation. i need the result which has to have > the reliability. is there any way out. > > regards > vicky singh > > On Mon, Jun 14, 2010 at 4:28 PM, Giuseppe Mattioli

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