Re: [SIESTA-L] How to get the wave function
Yusia, read the Denchar manual, it is all explained there. You need the *.PLD and *.DIM files (that you can obtain by setting the WriteDenchar label to true) and the *.ion files. This, besides the *.WFS file of course, is all you need to plot the wave-functions. Riccardo Yusia Rosee wrote: Dear Riccardo, Thank you very much for your information. But if I need the basis function information, including the values on the grid points and the range it covers for each atom, how can I get these information, please? Yusia Riccardo Rurali wrote: Dear Yusia, Fortunately it is simpler than that. This task that you describe is already performed by Denchar, a post processing program that you'll find in the Util directory. It is limited to Gamma point wave-functions, but it seems that this perfectly fit your needs, as you're working with a molecule. Riccardo Yusia Rosee wrote: Hello, Dear all, I hope to get the wave functions for the system, for example, for the HOMO and LUMO and plot it to see how it looks like. But we only have the wave expansion coefficients in the .WFS file. In order to get the wave function, we still need the basis functions. Where can we output all the basis functions so that we can construct the wave functions with the basis functions and the wave expansion coefficients, please? Thank you very much! Best, Yusia -- Riccardo Rurali Escola Tècnica Superior d'Enginyeria (ETSE) Universitat Autònoma de Barcelona (UAB) Campus de la UAB 08193 Bellaterra (Barcelona) Spain tel.: +34 93 581 3531 fax.: +34 93 581 2600 e-mail: [EMAIL PROTECTED] Man, the dope's that there's still hope
[SIESTA-L] How to define Bulk Modulus
Dear users, I am trying to find the Energy vs alat curve for the B1 phase of LaAs. For this I set the MD. type of run Anneal and Target pressure set to 0.0 GPa and vary the value of alat from 5 to 7 Ang in steps of 0.1. MD.TypeOfRun Anneal MD.AnnealOption Pressure MD.TargetPressure 0.0 GPa MD.TauRelax 100.0 fs MD.BulkModulus100.0 Ry/Bohr**3 MD.MaxStressTol 0.1 GPa MD.VariableCell .true. I have given default value of Bulk Modulus in .fdf file. What values should I given for MD.BulkModulus in .fdf file. I got the different energies and pressure for different alat and got the optimal alat. The .out file also report some data in Ry/Bohr**3. I think it is bulk modulus and how we will get the first pressure derivative of Bulk Modulus ? Please guide me. Thanks in anticipation, Nidhi Sharma - Bring your gang together. Do your thing. Find your favourite Yahoo! Group.
Re: [SIESTA-L] How to define Bulk Modulus
Nidhi: if you are only interested in the E(a) curve, why are you doing MD annealing? You only need a sequence of ~10 static calculations MD.TypeOfRun CG# Default value MD.NumCGsteps 0 (the TypeOfRun does not really matter, but you do not need more than the initial step in whatever kind of MD!) for values of lattice constants within several % around the equilibrium, then you fit the results (total energy) to the Murnaghan (or other) equation of state and you get bulk modulus and its derivative immediately from the fit. If you don't have your favourite fitting progran use mine, http://www.home.uni-osnabrueck.de/apostnik/Software/mur_fit.f (have a look at the fitting curve vs. your data points before believing in the numbers you get from the fit!) The interval of A= 5 to 7 Ang might be OK to localize the minimum, but for a clean fit you'd need much more densely situated points just around the minimum. Good luck, Andrei +-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] -- http://www.home.uni-osnabrueck.de/apostnik/ --+ On Wed, 23 Apr 2008, Nidhi Sharma wrote: | Dear users, | | I am trying to find the Energy vs alat curve for the B1 phase of LaAs. For this I set the MD. type of run Anneal and Target pressure set to 0.0 GPa and vary the value of alat from 5 to 7 Ang in steps of 0.1. | | MD.TypeOfRun Anneal | MD.AnnealOption Pressure | MD.TargetPressure 0.0 GPa | MD.TauRelax 100.0 fs | MD.BulkModulus100.0 Ry/Bohr**3 | MD.MaxStressTol 0.1 GPa | MD.VariableCell .true. | | I have given default value of Bulk Modulus in .fdf file. What values should I given for MD.BulkModulus in .fdf file. | I got the different energies and pressure for different alat and got the optimal alat. The .out file also report some data in Ry/Bohr**3. I think it is bulk modulus and how we will get the first pressure derivative of Bulk Modulus ? | | Please guide me. | | Thanks in anticipation, | | Nidhi Sharma |
[SIESTA-L] basis problem
Dear users; How to use 2 different basis for the same element? such as use both DZP and SZP for different O atoms in CO2. Thank you.
Re: [SIESTA-L] basis problem
You have to define two different atomic species with atomic number = 8 and different labels, and put the .psf files for both labels into your dir. It's all described in the manual. Also, I think that there was this Hfloat input example that has two different H species (if I'm not mistaken). 2008/4/23 Zhu Xi [EMAIL PROTECTED]: Dear users; How to use 2 different basis for the same element? such as use both DZP and SZP for different O atoms in CO2. Thank you.
Re: [SIESTA-L] basis problem
Dear users; How to use 2 different basis for the same element? such as use both DZP and SZP for different O atoms in CO2. Thank you. Declare them as different species and assign to them different labels (O1, O2)
