Re: [SIESTA-L] Parallel SIESTA

We need much more information. For all we know, you could be using the serial version. Please elaborate on all you have done. -- Kind regards Nick Papior On 20 Oct 2015 23:48, "Anup Pandey" wrote: > Hello everyone, > > I have a simple and tricky question about running the SIESTA in parallel. >

[SIESTA-L] Temperature control

Hi All, When running an MD simulation at a certain temperature, is there a way to fix the temperature fluctuation within 5 - 10 K? If so, please let me know. In my calculations with Nose thermostat, I find the temperature fluctuation is 100 - 150 K. Herewith I have attached my .fdf file that I

[SIESTA-L] Parallel SIESTA

Hello everyone, I have a simple and tricky question about running the SIESTA in parallel. I am running my 512-atom system using PARALLEL siesta in 24 nodes in a supercomputer. What surprises me is that the program is running well but seems to be running slower than the SERIAL version. I have alre

Re: [SIESTA-L] Crystal structure formats

Younas,It is very simple 2 atoms cell is the primitive cell of bulk ZnS.8 atoms cell is the conventional cell of bulk ZnS.18 atoms will be the molecular/cluster (Zn14S4) structure of ZnS. xyz formate is for molecular, and you can also see the boundary conditions in all these structures. I will

[SIESTA-L] Crystal structure formats

Hi all. My question is not siesta-specific, however its a good forum to discuss it. After designing a structure in a specific software (say materials studio) we can save it in various formats such as Pdb, .vasp or .xyz, however all these formats show different number of atoms for the same structure

Re: [SIESTA-L] system with so many atoms

Hi Zahra, I have ran graphene in SIESTA before and did not have much trouble getting the simulation to converge. However, my systems is only of 28 atoms. Is there a particular reason why you chose such a large number of atoms for your system? Another thing you can adjust is DM.MixingWeight and DM

[SIESTA-L] error

hi, Dear Siesta; When trying to install parallel version of siesta in a local cluster, I has get the following messages: ... segmentation fault for Siesta version-3.1 Can please anyone give us some advice about this problem? Thank you very much Best Regards, R.P mos2.fdf Description:

[SIESTA-L] system with so many atoms

hi,I just tried to run a supercell of graphene with 210 atoms. but my run doesn`t converg and it also runs so slow. do I have to add any extra line to my fdf to get the here is my fdf SystemName  graphene    SystemLabel graphene NumberOfAtoms 210 NumberOfSpecies 1 %b