Re: [SIESTA-L] Dipole correction for slab calculation

ww.max-centre.eu/__;!!D9dNQwwGXtA!Vuwg2Az-3hcT-jzFcHjRtgdZS4oFYMVARXQRjmhZl21z-yU-Pg4Z5jl9EJRfcaXvW47PnVDKN-viVpFVE2_G$ ) -- Emilio Artacho Theory Group, Nanogune, 20018 San Sebastian, Spain, and Theory of Condensed Matter, Department of Physics, Cavendish Laboratory, University of Cambridge, Cam

Re: [SIESTA-L] Radial part of basis orbital

basis. Thank you. -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!S0apBc_vxFM3XsCbZ2x_Ek6V_jNWS_G7uxbf6fayBqjsXL1bU6GTY35UzarXF3pSaMhFMFRLKKd94oJ0dFV9$ ) --

Re: [SIESTA-L] << two set of charge calculations >>

alculations, two different sets of data of the same type of charges are appearing in the output file, instead only one for each. I have two outputs for Hirshfeld and two outputs for Voronoi charges. []'s, Camps On Mon, Jun 20, 2022 at 5:02 PM Emilio Artacho mailto:e.arta...@nanogune.eu>>

Re: [SIESTA-L] Total energy

y (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) -- Emilio Artacho Theory Group, Nanogune, 20018 San Sebastian, Spain, and Theory of Condensed Matter, Department of Physics, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, UK --

Re: [SIESTA-L] << two set of charge calculations >>

an H2020 MaX Centre of Excellence (http://www.max-centre.eu/) -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of

Re: [SIESTA-L] Quantum Hall Effect

Dear Pooja I am afraid you need to be more specific on what you want to calculate. Given a well defined DFT calculation you want to do, people here can help you with the technicalities on how to do it with Siesta. Otherwise, the answer will always be 42. Best Emilio ⁣Sent from BlueMail ​

Re: [SIESTA-L] Fe Basis set

niería Química > Universidad de Costa Rica > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the European > H2020 MaX Centre of Excellence (http://www.max-centre.eu/) -- Emilio Artacho Theory of Condensed Matter, Department of Physics Cavendish Laboratory, Univer

Re: [SIESTA-L] Inconsistency in polarization orbital error for Fe

ica > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the European > H2020 MaX Centre of Excellence (http://www.max-centre.eu/) -- Emilio Artacho Theory of Condensed Matter, Department of Physics Cavendish Laboratory, University of Cambridge J J Thomson Avenue, Cambridge CB3

Re: [SIESTA-L] Question about the effective charge of the high-energy ion

ffective > charge of the ion? Through the ion interaction process, will the ion charge > be always be neutral? Thank you! > > Sincerely, > > Tan Shi > > -- > > Graduate Student > > Department of Nuclear Engineering and Radiological Sciences > > Univ

Re: [SIESTA-L] Question about extracting energy transferred to electrons

lmec = 0.00 > siesta: Ekinion = 0.00 > siesta: Eharris =-15909.632130 > siesta: Etot=-15909.603505 > siesta: FreeEng =-15909.603521 > > Tan Shi > -- > > Graduate Student > > Department of Nuclear Engineering and Radiological Scien

Re: [SIESTA-L] Spin polarized calculation

Dear Sunetra InitSpin just sets up the initial density matrix to start the self-consistency cycle. The spin polarisation at the end of the SCF will be whatever spin-polarised DFT predicts including the sin polarisation on atoms that you did not include in the InitSpin block. The initialisation

Re: [SIESTA-L] Problem in tin dioxide Semi-core calculation

on 4d > orbital with no success. > Please take a look at attached .psf and .out files and advice. > Thanks in advanced > > MAE > PhD student at KNTU > > > > -- Emilio Artacho Theory of Condensed Matter, Department of Physics Cavendish Laboratory, University of C

Re: [SIESTA-L] Electrical Dipole Moment

Dear Mohammad It uses no partitioning method. It only prints the dipole components in the directions along which the system is not connected (3 for a molecule, 2 directions perpendicular to a tube/chain/wire, 1 dimension perpendicular to a slab and none for a bulk system). Such components are

Re: [SIESTA-L] Piezoeletric effect of PZT

ny one send me some reference for FDF file and the > guidelines to follow to get piezoelectric properties. > > Many thanks for your time. > Warm Regards, > Pawan > > > ‌ > <https://mailtrack.io/> Sent with Mailtrack > <https://chrome.google.com/webstor

Re: [SIESTA-L] isotope effect

y difference between deuterium and > hydrogen adsorption? > > Thanks, > > Marco -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu

Re: [SIESTA-L] Large forces in siesta molecular dynamics (data provided in email)

trained > > > As far as I can tell, there is nothing wrong in the SCF convergence but yet > still the forces shoot up suddenly and then goes back to normal in the next > step. This causes the temperature to shoot up and throws the system out of > equilibrium for a while, res

Re: [SIESTA-L] H-bonding in DFT

is the best method to study this system? > Could usual DFT (GGA for example blyp PP) have a correct prediction of this > system? > > I really appreciate your help in advance. > > WBR > -NN > -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, Unive

Re: [SIESTA-L] Simulating graphene ripples using siesta MD

yes > On May 17, 2016, at 9:34 AM, ZARA NBSH <z.nr...@gmail.com> wrote: > > Dear all, > I would like to simulate the graphene ripples using molecular dynamics. > Can I use MD package of siesta to do that? > > Best regards, > Zara -- Emilio Artacho CIC nano

Re: [SIESTA-L] Does Siesta allow swapping arbitrary MOs?

> > Dear Siesta Users, > > Is it possible to simply compute the total energy of an (excited) state by > swapping occupied and unoccupied molecular orbitals other than HOMO and > LUMO, e.g. a more general option than setting "SingleExcitation .true."? > > M

Re: [SIESTA-L] Graphene based study using Siesta

ghrajan.i...@gmail.com> wrote: >> >>> Dear Sir/Madam >>> >>> I want to use Siesta for my research work. I want to use it for study the >>> Graphene and its interface with different materials. Can you suggest me >>> some tutorials regarding t

Re: [SIESTA-L] Relativistic Pseudo Potentials for MoS2

...@gmail.com نوشت: Dear all, I would be really grateful if anyone can provide me with the relativistic pseudo potential files for Mo and S that give a direct band gap for monolayer MoS2. The input files for the ATOM program are also deeply appreciated. Bests, Mohammad, -- Emilio Artacho CIC

Re: [SIESTA-L] partial band structure

of graphene. Is it possible in siesta.. On Mon, Apr 27, 2015 at 12:41 PM, Emilio Artacho ea...@cam.ac.uk wrote: Not sure what you mean, maybe you are talking about the utility fatbands in the Util directory? Emilio On Apr 27, 2015, at 8:25 AM, Suman Chowdhury wrote: I am

Re: [SIESTA-L] partial band structure

, University of Calcutta Kolkata- 79, West Bengal, India. Ph no-+91-9830512232 -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, e.arta...@nanogune.eu, +34 943 574039, http

Re: [SIESTA-L] negative PDOS

and that one is positive) Emilio -- Emilio Artacho CIC Nanogune Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, e.arta...@nanogune.eu, +34 943 574 4000, http://theory.nanogune.eu On 12 Apr 2015, at 09:53, fthe...@iesl.forth.gr

Re: [SIESTA-L] Announcement: web applet for SIESTA timing estimates

Hi Fabiano good! On 24 Apr 2014, at 18:51, Fabiano Corsetti f.corse...@nanogune.eu wrote: Dear SIESTA community, I would like to bring to your attention the release of the new Siestimator web app. It is designed for SIESTA users to obtain realistic timing estimates for parallel runs of

Re: [SIESTA-L] Nanohub

in Scotland: No SC013532 -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 -- Emilio Artacho CIC nanoGUNE

Re: [SIESTA-L] Reg: gnuplot

? -- Kind Regards. == Dr. Amar Bahadur (Department of Physics) Kamla Nehru Institute of Physical and Social Sciences, Sultanpur- 228 118 (U.P.) India Email: amar.b@gmail.com Mob.-+91-9451431428, 9044160486 -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish

Re: [SIESTA-L] Any comments on the MeshCutoff

geometry (the one with lower energy or the one with higher MeshCutoff, which are all well converged)? Any comment or suggestion is appreciated. Best Fei Mao -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia

Re: [SIESTA-L] Problem with fermi energi

Regards Yuly Kusumawati -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu

Re: [SIESTA-L] siesta website?

. I used to use this address: http://www.uam.es/departamentos/ciencias/fismateriac/siesta/ Is it changed? Roberto -- Emilio Artacho Department of Phyiscs, University of Cambridge J J Thomson Avenue, Cambridge CB3 0HE, UK Tel. (+44/0) 1223 337476, Fax (+44/0) 1223 363263 ea

Re: [SIESTA-L] Question about ordern method

and parameters. I hope this clarifies on fundamentals and practicalities. Best Emilio Best Regards, Jan -- Emilio Artacho Department of Earth Sciences, University of Cambridge Downing Street, Cambridge CB2 3EQ, UK Tel. (+44/0) 1223 333480, Fax (+44/0) 1223 333450 emi...@esc.cam.ac.uk

Re: [SIESTA-L] siesta-trunk-367 VDW-DRSLL

0. 1 C4 %endblock AtomicCoordinatesAndAtomicSpecies XC_functional VDW XC_authors DRSLL %block PS.lmax C.vdw 2 %endblock PS.lmax -- Emilio Artacho Department of Earth Sciences, University of Cambridge Downing Street, Cambridge CB2 3EQ, UK Tel. (+44/0) 1223 333480, Fax

Re: [SIESTA-L] unable to reduce stress tensor components below 1.0 GPa ?

-zero, but should be zero. Is this explainable? Thank you. regards, Sonu IITD -- Emilio Artacho Department of Earth Sciences, University of Cambridge Downing Street, Cambridge CB2 3EQ, UK Tel. (+44/0) 1223 333480, Fax (+44/0) 1223 333450 emi...@esc.cam.ac.uk, http://www.esc.cam.ac.uk/~emilio

Re: [SIESTA-L] about structure optimization

initial structure, with the right bonds, coordinations, connectivity ... The credibility of your answer depends on how good your guess was. See J. Maddox, Nature 335 201 (1988). Emilio -- Emilio Artacho Department of Earth Sciences, University of Cambridge Downing Street, Cambridge CB2 3EQ, UK

Re: [SIESTA-L] The average potential along certain direction

Geschäftsführung Prof. Dr. Jörg Neugebauer Prof. Dr. Dierk Raabe Prof. Dr. Martin Stratmann Dipl.-Kfm. Herbert Wilk Ust.-Id.-Nr.: DE 11 93 58 514 Steuernummer: 105 5891 1000 - line_av.f -- Emilio Artacho Department of Earth Sciences

Re: [SIESTA-L] about the DOS and band structure of graphene

! -- Emilio Artacho Department of Earth Sciences, University of Cambridge Downing Street, Cambridge CB2 3EQ, UK Tel. (+44/0) 1223 333480, Fax (+44/0) 1223 333450 emi...@esc.cam.ac.uk, http://www.esc.cam.ac.uk/~emilio