Re: [SIESTA-L] the program run slowly, 3days 3 steps

thank you very much, Now I am waiting the result. 2010/1/12 Backlund, Daniel > I also meant to have you try changing > > DM.MixingWeight 0.02 > ElectronicTemperature 1000. K > > I know that metals can be tricky > > Daniel J. Backlund > Texas Tech University - Physics > daniel.backl...@ttu.edu >

RE: [SIESTA-L] the program run slowly, 3days 3 steps

I also meant to have you try changing DM.MixingWeight 0.02 ElectronicTemperature 1000. K I know that metals can be tricky Daniel J. Backlund Texas Tech University - Physics daniel.backl...@ttu.edu From: min gao [gaomin1...@gmail.com] Sent: Monday, Janu

RE: [SIESTA-L] the program run slowly, 3days 3 steps

Thanks, I see, from your out file, you are running in Serial mode. The time between scf steps does not bother me. 422 seconds for 1440 orbitals and 13 kpoints. I am going to assume your lattice parameters are correct. Just for fun, can you try setting these parameters in your FDF. DM.Mixing

RE: [SIESTA-L] the program run slowly, 3days 3 steps

Can you give some information about how you are running your program, such as: Parallel or serial? Threaded or not? Which compiler are you using? Which MPI implementation (if parallel) and how many processors on how many nodes? Which BLAS? By step, do you mean 3 CG steps or 3 scf steps in three

[SIESTA-L] the program run slowly, 3days 3 steps

Dear all, I want to calculate the Au(111) 3X3 4layer structure. But It runs so slowly that it costs 3 days for only 3 steps. I think maybe there is something wrong in the input file. Can you help me to check it. I am not sure what wrong it is. Thank you very much -- Min Gao Au3X3.fdf Descripti

Re: [SIESTA-L] what kind of software do you use to construct the surface?

Dear all, Thank you for your kind suggestion. I tried to install the GDIS,but failed. There is an error showing "This application has failed to start because libglib-2.0-0.dll was not found. Re-installing the application may fix the problem". While even I download the libglib-2.0-0.dll, the GDIS st

[SIESTA-L] MINVEC: ERROR: Iteration has not converged

Hi all I am trying to optimize a structure. For this, inital atomic coordinates are taken from outfile of optimized structre by SIESTA. The job is stopped, with the text: MINVEC: ERROR: Iteration has not converged Stopping Program from Node:0 Someone can help me? thanks in advance Gregorio

Re: [SIESTA-L] nodeMeshBox ERROR: undefined mesh distribution

Sorry for (possibly needlessly) bumping the thread, but I'd still be extremely grateful for any comments on my situation, since I really need the vdW-DF functionality that the developers were so kind to implement in SIESTA :) 2009/12/30 Vasilii Artyukhov > Sorry, 320, of course. > > I've attache

Re: [SIESTA-L] Transiesta calculation

Dear Mehmet Topsakal: Thank you very much for reply! I will follow your advice! zhiyong

Re: [SIESTA-L] how to get the magnetic moment of one system by siesta?

Dear Marcos: Thank you very much for reply! zhiyong

Re: [SIESTA-L] how to get the magnetic moment of one system by siesta?

Dear Gul Rahman: Thank you very much for reply,and I will follow your advice ! zhiyong

Re: [SIESTA-L] how to get the magnetic moment of one system by siesta?

Hello, If you do spin polarized calculations then you don’t need to use   %block DM.InitSpin if you are interested in Ferromagnetism (FM). If you want Antiferromagnetic (AFM) calculations then you have to use the   %block DM.InitSpin and you have to specify the individual magnetic moments by han

Re: [SIESTA-L] how to get the magnetic moment of one system by siesta?

Zhiyong, Here goes a hint: think about how you would calculate a magnetic moment. What are the simplest ingredients you need? Once you have this answer, look at the end of the output file :) Marcos On Mon, Jan 11, 2010 at 1:41 PM, zhiyong wang wrote: > Dear ricardo: > > Thank you v

Re: [SIESTA-L] Transiesta calculation

You should check the numbers at the end of your fdf file. If i were you, i would modify # LEFT ELECTRODE TS.HSFileLeft ./elec.fast.TSHS TS.ReplicateA1Left1 TS.ReplicateA2Left1 TS.NumUsedAtomsLeft 03 TS.BufferAtomsLeft0 # RIGHT ELECTRODE TS.HSFileRight ./elec.fast.TSHS TS.Replicate

Re: [SIESTA-L] Transiesta calculation

Dear SIESTA users: I also get the following error: Done ERROR: lastoL,NGL2 0 13 26 39 15 ERROR: Unexpected no. orbs. in L elec. ERROR STOP from Node:0 I am looking forward to your reply! my input.fdf is attached

Re: [SIESTA-L] how to get the magnetic moment of one system by siesta?

Dear ricardo: Thank you very much for your reply,I have performed a spin-polarized calculation by setting" SpinPolarized T %block DM.InitSpin 5 + 48 - %endblock DM.InitSpin " but I don't know how to get the magnetic moment,please give me some

Re: [SIESTA-L] siesta-3.0-b not compiled

Sonu, from the config file you have included, you are using intel 11.x as your fortran compiler. As it has been raised lots of times in the list, version 11 has serious bugs, and you're advised to switch to ifort 10.1 and mkl 10.0, at least for versions 3.x of siesta (trunk versions as well). Marc