[SIESTA-L] about the definition of energy reference point

Hello, Can somebody tell me which subroutine defines the energy reference point? I want to compare the different calculation results which directly relate with energy. Your help is greatly appreciated, David

Re: [SIESTA-L] DM.initspin

Hi, Didn't the detail calculations of yours, it is difficult to say something of it. However, the Fermi energy is not the true Fermi energy, it is due to the choice of energy reference point. Regards, David, Changyong XIAO -Original Message- From: Siesta, Self-Consistent DFT LCAO progr

Re: [SIESTA-L] S & H Matrices

Hi, In fact, the variation of H and S happened with every MD step. So, after the termination of MD, the S and H are the final results. Regards, David, Xiao == Changyong XIAO, David. Research Fellow, Department of Chemistry National University of Singapore 3

Re: [SIESTA-L] plotting PDOS

Dear Suarez Could you send the plooting tool for pdos to me? I need it too. My email is [EMAIL PROTECTED] Thanks. David, XIAO == Changyong XIAO, David. Research Fellow, Department of Chemistry National University of Singapore 3 Science Drive 3 Singapore

Re: [SIESTA-L] Au calculations

Maybe the problem comes from the usage of nodes. I ever met this problem. You can change to split. David, Xiao == Changyong XIAO, David. Research Fellow, Department of Chemistry National University of Singapore 3 Science Drive 3 Singapore 117543 Tel: (65

Re: [SIESTA-L] MD : Band Lines & k-points

The output of band vectors actually come from the definitioin in block bandlines. You first should make clear of the units used in the block bandlines, and get its value. then the first point of the band vector, i.e. L point, will be clear, it is 0.3324920.3324920.332492 (in units of Bohr)

[SIESTA-L] two questions about the output data.

Hi, all, After I read the output of my calculation line by line, I have two questions and is seeking your help. I am a new comer of siesta, if the questions take too much time of you, I wish you can kindly give me the clues that I can get them through reading papers. 1) In generating polarizati

Re: [SIESTA-L] LDA vs PBE Re: [SIESTA-L] problem with geometry optimization

tion process. > >What are your on observations in this matter? > >Kindest regards >Juliusz > >On 16 Feb 2005 at 15:32, Xiao changyong wrote: > > > >>Hi, Marcos, >> >>Many thanks. >>Previsously, I treated periodic structures, the LDA method (with C

Re: [SIESTA-L] LDA vs PBE Re: [SIESTA-L] problem with geometry optimization

er of iterations. I am currently using the value 0.05 Bohr, with the default value of 0.2 Angstroem there was a roller-coaster-like behaviour rather than steady iteration process. What are your on observations in this matter? Kindest regards Juliusz On 16 Feb 2005 at 15:32, Xiao changyong wrote:

Re: [SIESTA-L] problem with geometry optimization

orter or longer than experiment, then you're doing fine, I guess. Regards, Marcos On Tue, 2005-02-15 at 13:44, Xiao changyong wrote: > Dear all, > > In my calculation, I always meet two problems: > > 1)While optimizing two organic molecule geometries, the bond lengths always

[SIESTA-L] problem with geometry optimization

Dear all, In my calculation, I always meet two problems: 1)While optimizing two organic molecule geometries, the bond lengths always deviate from normal values, to be too short or too long. I have tried several methods, (this has annoyed me for a long time) including: a)abandonded pol

Re: [SIESTA-L] One problem of using OrderN mothod.

rmany | +-- [EMAIL PROTECTED] - http://www.home.uni-osnabrueck.de/apostnik/ --+ On Tue, 4 Jan 2005, Xiao Changyong wrote: | Hi, all, | | When I chose the method OrderN to calculate a small system, single-cell | formed a metal wire, however, I got the following prompt: | | Ordern: enum= 99.000 |

[SIESTA-L] One problem of using OrderN mothod.

Title: One problem of using OrderN mothod. Hi, all, When I chose the method OrderN to calculate a small system, single-cell formed a metal wire, however, I got the following prompt: Ordern: enum=   99.000  cspa: ERROR: Wrong total charge; odd charge: 0.E+000   ERROR: Charge

Re: [SIESTA-L] how to solve problem appeared as following

omit the problem increasing the DM tolerance, for a while. Kindest regards Juliusz On 9 Dec 2004 at 17:40, Xiao Changyong wrote: Dear all, I met one problem as following, Fermid: ITERATION HAS NOT CONVERGED FERMID: QTOT, SUMQ=448.200 447.9746300 I dont' knowhow to

[SIESTA-L] how to solve problem appeared as following

Title: Message Dear all,   I met one problem as following, Fermid: ITERATION HAS NOT CONVERGED FERMID: QTOT, SUMQ=448.200    447.9746300   I dont' know how to cope with,after I read the source codes.    Could anybody help me?     Best regards, David, XIAO    

Re: [SIESTA-L] about the energy reference, for Hamiltonian, of course also for fermi energy

, XIAO === Changyong XIAO, David Research Fellow Department of Chemistry, National Unvieristy of Singapore 3 Science Drive, Singapore 117542 Tel: (65) 68747880 Fax: (65)67791691 E-mail: [EMAIL PROTECTED], [EMAIL PROTECTED

[SIESTA-L] about the energy reference, for Hamiltonian, of course also for fermi energy

according to the conduction band or the valence band, i.e. the fermi energy is a value with its original zero point locates at conduction band foot or top of valence band. I am not sure if I am correct. I am looking forward to hearing from you. Best regards David, XIAO

Re: [SIESTA-L] the mail-filteingr function is too strong.

- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta [mailto:[EMAIL PROTECTED] Behalf Of Xiao changyong Sent: 2004ê9

[SIESTA-L] the mail-filteingr function is too strong.

Hi, dear manager and users, I felt this forum of Siesta is very useful and important to the users of Siesta, especially to the new comers. I am greateful greatly to the never meeted users who have ever put forward their questions, and the kind users who answered the questions. However, I found the

Re: [SIESTA-L] EggBoxRemove

Hi, all, I met two problems in my calculation, hope to get your kind advice on them. 1) Fermi enery calculation of Au. The calculated Fermi energy of Au (-20 eV) deviated too much from the reported fermi lever -5.5 eV. Could anyone give me advice on how to solve this problem, or give me the da

[SIESTA-L] Asking help for adding spin-orbit interaction to my calculation

manual of generating potential, however I didn't find any useful clue for solving this problem. Can someone kindly give me the advice on that? Best regards, David, XIAO === Changyong XIAO, David Research Fellow Department of Chem

[SIESTA-L] Asking for help : How could I add spin-orbit interaction to my calculation

interaction to my calculation? I have checked the manual of potential generation, but didn't find the method for solving this problem. Can anyone give me advice on that? Thanks in advance. I am looking forward to hearing from you. Best regards, David,

[SIESTA-L] for help about adding spin-orbit interaction to my calculation

calculation? I have checked the manual of potential generation, but didn't find the method for solving this problem. Can anyone help me? Thanks in advance. I am looking forward to hearing from you. Best regards, David, XIAO === Chan

[SIESTA-L] request for advice on overlap matrix, i.e. S matrix

Dear all, I have one question. I have found that of S matrix, in generall its diagonal elements are near 1.0. However, to hydrogen atoms, it deviates from 1.0 greatly.For example, 2.6d-1, -4.8d-1 etc. Can anybody give me explanation of it? Thanks in advance. Best regards, Xiao, David. ==

Re: [SIESTA-L] about the Hamiltonian matrix and orbital overlap matrix

Dear Cosman and Emilio, Thank you all very much for your replies which help me to understand the routines of MD and SCF. Best regards, Xiao, David. -Original Message- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta [mailto:[EMAIL PROTECTED] Behalf Of Cosmin ROM

Re: [SIESTA-L] about the Hamiltonian matrix and orbital overlap matrix

Dear Roman, Thank you for your advices. I have calculated Fe crystal, the symmetry of S and H are all acceptable from the constructioin of H and S till the exit of calculation. But for molecule, such as H2O, it is much different. After the construction of H and S, H and S exhibit symmetry. Howe

[SIESTA-L] about the Hamiltonian matrix and orbital overlap matrix

Dear all, I met one problem in debugging siesta. I hope your kindly advices. I repeated the calculation examples. The system energy can be reproduced as the same of examples. However, when I checked the H and S matrices, I found the matrices of H and S are not symmetry. In principal, they should

[SIESTA-L] Could someone give me the advice on how to decide the cutoff radiu s?

Dear all, I met one problem while in writing the fdf. I don't know how to guess the cutoff radius. Could someone give me the advice on how to decide the cutoff radius in Block of PAO.Basis? Or from what kind of experimental data or theoretical basis that I can guess the appropriate cutoff radius?

[SIESTA-L] Could someone give me the information on how to decide the cutoff radius?

Dear all, Could someone give me the advice on how to decide the cutoff radius in Block of PAO.Basis? Or based on what that I could guess the appropriate cutoff radius? Thank you very much. Best regards, Xiao, David. === Changyong XIAO, David Department of Chemist

[SIESTA-L] one question about the Fermi energy.

Dear all, I have one question for your kind advice. I have checked the experimental data of work function, the work function of Fe is about 4.7 eV. However, as indicated in the calculation examples distributed with Siesta, the Fermi energy of Fe is -5.89 eV (I also got same value in my calcualtio