[SIESTA-L] Lithium basis

Hi SIESTA guys, Does anyone has good TZP basis for lithium? Many thanks, Cherry

[SIESTA-L] system type

I found that SIESTA can identify if the system is a 1-D chain, 2-D slab, 0-D molecule, or 3-D solid. I wonder if siesta restrains the periodic boundary conditions (PBC) along the non-periodic direction. If so, when a partially PBC system, such as a chain is charged, how does SIESTA apply a

[SIESTA-L] optimized babsis for Au?

Does anyone have optimized basis for Au? Thanks! Cherry Looking for last minute shopping deals? Find them fast with Yahoo! Search.

[SIESTA-L] pseudopotential for Ga and As

Please send them to me if you happen to have these pseudopotentials. Thanks!!! Cherry Be a better sports nut! Let your teams follow you with Yahoo Mobile. Try it now.

Re: [SIESTA-L] pseudopotential for gold (Au)

. Computational Nanoscience Group Univ. of California, Berkeley. On Nov 15, 2007, at 1:52 PM, Cherry Y. Yates wrote: Does any one have a good pseudopotential for gold (Au)? Thanks. __ __ Get easy, one

[SIESTA-L] pseudopotential for gold (Au)

Does any one have a good pseudopotential for gold (Au)? Thanks. Get easy, one-click access to your favorites. Make Yahoo! your homepage. http://www.yahoo.com/r/hs

[SIESTA-L] parallel writewave for big systems

Hi Alberto, Do you still try to figure out the issue with parallel writewave for big systems? I am waiting for your new version of writewave.F so that it is possible to write wavefunctions for big systems I calculated. Many thanks and have a nice weekend, Cherry Cherry: Let's see if this

[SIESTA-L] external electric field

Dear SIESTA, I put an external electric field to a Si NW system (actually it is molecular like with both ends passivated by H atoms): %block ExternalElectricField 0.000 0.000 -0.050 V/Ang %endblock ExternalElectricField However, I found the energy can never get converged, even I set very

[SIESTA-L] band structures: anything wrong?

Dear Siesta, I tried to calculate the bands along gamma to Z (0 0 1/2). This is my setings: %block BandLines 1 0.000 0.000 0.000 \Gamma 5 0.000 0.000 1.000 Z %endblock BandLines LatticeConstant 188.650178 Bohr %block LatticeVectors 0.375 0.000 0. 0.000

[SIESTA-L] potential unit

What is the potential unit in the .VT file? Thanks, Cherry Luggage? GPS? Comic books? Check out fitting gifts for grads at Yahoo! Search

Re: [SIESTA-L] potential

I actually found plrho can do the job. But I cannot compile it, and it complains could not find -lpgplot library. Anyone knows what is that pgplot library??? Cherry --- Cherry Y. Yates [EMAIL PROTECTED] wrote: Dear SIESTA, I have made a .VT file. Do you know how to plot them? How to make

[SIESTA-L] potential

Dear SIESTA, I have made a .VT file. Do you know how to plot them? How to make a .cube file from it? Thanks, Cherry Food fight? Enjoy some healthy debate in the Yahoo! Answers Food Drink QA.

[SIESTA-L] SCF convergence issue

Dear SIESTA guys, I am trying to relax a big structure using CG and diag. At first few steps, it looks pretty good, something like this: siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta:1 -258035.2072 -258036.9370 -258036.9370 0.0275 -4.3651 siesta:2

Re: [SIESTA-L] Error in Cholesky factorisation in cdiag

First I compiled it with mkl and I got a lot of NAN in the output files. Then I changed to acml, and everything is fine. Cherry --- Sergey Lisenkov [EMAIL PROTECTED] wrote: Use acml library (you can download it from AMD website) instead of mkl. I found mkl library doesn't work at all for

Re: [SIESTA-L] Error in Cholesky factorisation in cdiag

Use acml library (you can download it from AMD website) instead of mkl. I found mkl library doesn't work at all for SIESTA 2.00. GOOD LUCK, Cherry --- bipul rakshit [EMAIL PROTECTED] wrote: hello siesta, I am doing calculation on beta Sn... but i get the Error in Cholesky factorisation in

[SIESTA-L] electron and hole effective mass?

Does anyone know how to calculate electron and hole effective mass using SIESTA? THANKS, Cherry TV dinner still cooling? Check out Tonight's Picks on Yahoo! TV. http://tv.yahoo.com/

Re: [SIESTA-L] writewave

Dear Alberto, I tried the new version, it still doesn't work. Actually I found the writewave.F is the same as that I downloaded before from that website. Thanks, Cherry --- Alberto Garcia [EMAIL PROTECTED] wrote: Cherry: Could you please try to run the beta version of siesta-2.0.2 (link

Re: [SIESTA-L] LAM SCALAPACK

It doesn't help. I compiled everything with mpif77 -O3 (SIESTA, BLACS, and SCALAPACK), but I still got the same errors. Thanks, Cherry --- Yurko Natanzon [EMAIL PROTECTED] wrote: Try removing -Bstatic flag, it causes such errors on many compilers On 02/06/07, Cherry Y. Yates [EMAIL

[SIESTA-L] LAM SCALAPACK

DEAR Developer, Do you have any suggestions for compiling a parallel version of SIESTA using LAM-MPI? I always got the following error messages: rdiag.o(.text+0x2a77): In function `rdiag_': : undefined reference to `blacs_gridinit__' libscalapack.a(descinit.o)(.text+0x54): In function

Re: [SIESTA-L] PDOS

1. The system cannot have less atoms. 2. It definetely is converged, the CG number is 0. Thanks, Cherry --- Oleksandr Voznyy [EMAIL PROTECTED] wrote: I tried to calculate the PDOS of a Si nanowire (~1400 atoms, SZP). Hmmm... I wouldn't even continue to waste my time with SZ - it is fr

[SIESTA-L] PDOS

Dear SIESTA guys, I tried to calculate the PDOS of a Si nanowire (~1400 atoms, SZP). The self-consistent calculation only takes a few hours to finish, however it is run for a few WEEKs and still running to obtain the PDOS. Is it right? Somwthing is wrong? Any way to boost? Thanks a lot! Cherry

Re: [SIESTA-L] vmem issue?

rdiag As you see, the maximum dynamic memory allocated jumps from 188 MB to 2146 MB. Is it all right? Thanks, Cherry --- Cherry Y. Yates [EMAIL PROTECTED] wrote: Dear SIESTA developers Actually I tested the memory usage with the SZP basis against the SZ basis

Re: [SIESTA-L] vmem issue?

? Please give me some hints! Thanks, Cherry --- Cherry Y. Yates [EMAIL PROTECTED] wrote: Dear SIESTA developers, I am running SIESTA for some silicon nanowires, the memory of each node in my cluster is 4GB. when the atom is less than 1000, the vmem and mem is roughly the same, for example

[SIESTA-L] vmem issue?

Dear SIESTA developers, I am running SIESTA for some silicon nanowires, the memory of each node in my cluster is 4GB. when the atom is less than 1000, the vmem and mem is roughly the same, for example: resources_used.mem = 2213804kb resources_used.vmem = 2258976kb Then after that, the

[SIESTA-L] electron N+1 and N-1

Dear develpoers, I wonder if SIESTA can do electron N+1 and N-1 calculation, i.e., add an electron and remove an electron. Thanks, Cherry __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com

[SIESTA-L] denchar: only generate specified orbital

Dear developer, I wonder if you know a simple way to use denchar to generate only the wavefunctions for specified states. Now It calculates all these states one by one, and my system is huge, taking very long time to reach the atates I need. Thanks, Zhigang

[SIESTA-L] denchar HELP!

Dear developer, I was trying to use denchar utility to plot Wavefunctions. I copied the .DM, .DIM, .ion, .PLD, .WFS files to a directory, and the input.fdf is attached. It showed the following error message: $ ./denchar input.fdf Species number: 1 Label: H Atomic number:

[SIESTA-L] WrieWaveFunctions

Dear Siesta developers, I was using siesta to get wavefunctions. From the manu, if WriteWaveFunctions is .false., it will generate a .WFS file, which can be read by the utility READWFS, but I can not find this file. If WriteWaveFunctions is .true., it will write eigenvectors in the main output

Re: [SIESTA-L] RE : [SIESTA-L] calclations stopped /slabs

Please write in English so that we can understand. Thanks, Cherry --- mahtout sofiane [EMAIL PROTECTED] wrote: il faut s'assurer de la défintion des coordonées atomique de votre système. ce problème s'afiche généralement lorsqu'il ya deux ou plusieurs atomes qui ont les même coordonnés, ce

Re: [SIESTA-L] Siesta-2.0 parallel version

It is not worth compiling it parallelly if you donot use a large number of k points (thousands). Its parallelism on gamma-point only is pretty poor. I found the best it can do is deceasing 30% time if running on a single node with two CPUs. If more nodes or more CPUs are used, essentially parallel

[SIESTA-L] electron DOS from the tetrahedron method

Dear All, I wonder if SIESTA implements the tetrahedron method to compute the electron DOS? I prefer this method to the smearing. Thanks, Cherry __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around