[SIESTA-L] Posible SPAM: signoff mail list

hi, Excuse me, I have joined in siesta mail list with my work Email. This is my private Email, please help me signoff. For some reason I find it hard to leave through sending signoff email. Thanks very much. Best regards, liu xiangyue

[SIESTA-L] How to compute the bending rigidity of monolayer graphene using SIESTA?

Dear all I am a new user of siesta. I want to compute the bending rigidity of monolayer graphene, but I don't know how to do. Could you give me some advice? Thank you in advance. -- Zhendong Guo Institute of Microelectronics and Optoelectronics, Room 516, Dept. of Information Science & Elect

[SIESTA-L] About the use of SCF.Read.Charge.NetCDF option

Dear siesta developers and users: I now need to rearrange the order of the atoms in my system to get the basis order altered, but their coordinates are unchanged. After the rearrange of the atom order,I want to reuse the previous results for the system to save computational time. So I use the S

[SIESTA-L] About the list of publications for siesta.

Dear Siesta users, I've noticed that the the list of publications for siesta on its official site isn't up to date (It does not include the papers of 2010 and 2011). Does anyone know a up-to-date list of that? Regards. -- Hongsheng Zhao School of Physics and Electrical Information Scien

[SIESTA-L] The I-V's result is so different between mine and the ones obtained by Dr. Mehmet Topsakal.

Dear all, I've performed all of the computations of the agnr8-transiesta: http://unam.bilkent.edu.tr/mt2/transiesta/agnr8-transiesta Finally, I find the IV.dat of mine is so different with the ones obtained by Dr. Mehmet Topsakal. See below for detail: Mine: --- 0.E+00

Re: [SIESTA-L] heaviness of OpticalCalculation

Now I'm very sad: I cannot ask a 7-day job on an IBM-SP6 just to discover that they may be not enough. Don't you think there's a bottleneck somewhere in the code? What's the reason for such heaviness? Rob On 21/03/2011 18:59, Christopher Rowan wrote: I performed optical calculations on system

Re: [SIESTA-L] heaviness of OpticalCalculation

I performed optical calculations on systems with up to 1300 atoms (PVDF adsorbing onto Ag (30 atoms) on 64 cores. Including all bands and sampling a 1x1x1 optical mesh the calculations took 7 days. Chris On 21 March 2011 03:59, Roberto Guerra wrote: > Hello, > > I'm working on a quite large sys

Re: [SIESTA-L] tbtrans, parallel or not, how should I use it to submit jobs based on the mpirun/lsf system?

> > > TBTrans is only parallized over k-points, meaning there is no reason > trying > > to run with more than one node when you only have one k-point. > > In your context, the node's meaing is equal the cpu? > yes > > Furthermore, according to your above explains, the NP's value for > tbtrans com

Re: [SIESTA-L] tbtrans, parallel or not, how should I use it to submit jobs based on the mpirun/lsf system?

2011/3/21, Henrik Löfås : > TBTrans is only parallized over k-points, meaning there is no reason trying > to run with more than one node when you only have one k-point. In your context, the node's meaing is equal the cpu? Furthermore, according to your above explains, the NP's value for tbtrans c

Re: [SIESTA-L] tbtrans, parallel or not, how should I use it to submit jobs based on the mpirun/lsf system?

TBTrans is only parallized over k-points, meaning there is no reason trying to run with more than one node when you only have one k-point. Regards Henrik 2011/3/21 > > Mehmet Topsakal > > Mon, 21 Mar 2011 03:41:26 -0700 > > > > This is a "too specific" problem and its solution is also "too spec

[SIESTA-L] heaviness of OpticalCalculation

Hello, I'm working on a quite large system (Si, O, ~1000 atoms in total) and it relaxed quite well on 64 opteron cpus. At the end I wish to evaluate the optical absorption (epsimg) but it takes forever for this computation: could not complete in 24 hours. As far as I know this calculation shou

Re: [SIESTA-L] tbtrans, parallel or not, how should I use it to submit jobs based on the mpirun/lsf system?

This is a "too specific" problem and its solution is also "too specific". You should find a solution by yourself. try this : -- for i in `seq -w 0.0 0.1 1.8` do cd $i cat > tbtrans.bsub < OUTPUT_tbt.fdf EOF bsub < tbtrans.bsub cd .. done -- On Sun, Mar 20,

[SIESTA-L] tbtrans, parallel or not, how should I use it to submit jobs based on the mpirun/lsf system?

Dear Siesta users, I've compiled the parallel version of (tran)siesta-3.0-rc2, then I goto the Util/TBTrans directory and type make to generate the tbtrans program. I want to know in this method, the tbtrans itself is parallel or serial? Now, I'm trying to run the example provided by M. Topsa

[SIESTA-L] tbtrans, parallel or not, how should I use it to submit jobs based on the mpirun/lsf system?

Dear Siesta users, I've compiled the parallel version of (tran)siesta-3.0-rc2, then I goto the Util/TBTrans directory and type make to generate the tbtrans program. I want to know in this method, the tbtrans itself is parallel or serial? Now, I'm trying to run the example provided by M. Topsa

Re: Re: [SIESTA-L] about basis-set superposition error (BSSE)

I am sorry, I am a freshman about the siesta. The input is listed in the following. My calculations about the binding energy do not meet the experimental results,so,I have to check the ghost atoms calculations.Now,The impact is acceptable. Another problem is how to get the chemical p