[SIESTA-L] Re: empty makefile

Let me rephrase my question. I follow the instructions for compilation, cd to Src and do: ./obj_setup.sh it populates Obj folder. I prepare arch.make file using one of the countless example in the mailing list according to my system parameters, copy it to Obj folder, cd to the Obj folder and

[SIESTA-L] K-point sampling (armchair and zigzag nano ribbons)

Dear all users, I am involved in band structure calculations for armchair and zigzag nanoribbons and I have problems with the appropriate k-point sampling. My problem is like this: Initially, I calculated the band structure for graphene and zigzag NR without specifying any k-points. The results (wi

[SIESTA-L] errors in compile the program of atom

Dear all, When I compiled the program of atom, it came to some errors: f95 -O -c -o auxf95.o auxf95.f In file auxf95.f:16 call date_and_time(values=values) 1 Error: Syntax error in CALL statement at (1) make: *** [auxf95.o] Error 1 Please help me. T

Re: [SIESTA-L] empty makefile

Jonas, What do you mean by "MKL libraries"? Supposing you are trying to compile Siesta 3.0, check the directory Src/Sys. It has many examples of arch.make files which you can use directly or adapt, if necessary. Also, do a search in the list archives - loads of arch.make's have been posted in the

[SIESTA-L] empty makefile

Dear all, I have problems compiling. Regardless what I do (MKL libraries or run ../Src/configure) it generates (sort of) make file: configure: creating ./config.status config.status: creating arch.make It generates an empty makefile -rw-r--r-- 1 root root 0 Apr 20 14:44 Makefile and my m

Re: [SIESTA-L] The block of ExternalElectricField is not workinginSIESTA-3b and TranSIESTA

Dear all, This is a bug that has been corrected in an updated 3.0 package that will be distributed in the next few days. In the meantime, you can easily fix your copy of Siesta by applying the following patch: === modified file 'Src/efield.F' --- Src/efield.F2009-09-29 14:50:38 + +++

Re: [SIESTA-L] The block of ExternalElectricField is not working inSIESTA-3b and TranSIESTA

Dear Martin Zoloff Thank you for the reply. I have asked some of my friends to test the ExternalElectricField block using siesta-3.0b compiled in different clustors, the same results are obtained. It should result from the debug of this beta version. I am looking forward the support staff of si

Re: [SIESTA-L] Surface brillouin zones

> Thanks for the reply. Taking the limit of what you've said, Andrei - > if you want a really slow dispersion in the k_z direction, it would > presumably be best to work with a thin (i.e zero thickness) slab. Not really. The dispersion in z-direction has nothing to do with the thickness of your sl

Re: [SIESTA-L] Is the siesta suitable for a cluster of metal

Thank you. best regards On Tue, Apr 20, 2010 at 10:54 PM, Backlund, Daniel wrote: > > In the manual, there is a section on using the block > > %block GeometryConstraints > > I think this may be what you are looking for. > > Daniel J. Backlund > Texas Tech University - Physics > daniel.backl...@t

Re: [SIESTA-L] Surface brillouin zones

2010/4/20 Marcos Veríssimo Alves : > Ian, > I guess what Andrei meant is that your cell should be, in the limit, > infinite along the z direction. I would guess that when he speaks of layers, > it is related to the length of the z axis in units of layer thickness. In > the limit of infinite z-axis

Re: [SIESTA-L] Surface brillouin zones

Ian, I guess what Andrei meant is that your cell should be, in the limit, infinite along the z direction. I would guess that when he speaks of layers, it is related to the length of the z axis in units of layer thickness. In the limit of infinite z-axis length, your BZ will be 2-dimensional and al

Re: [SIESTA-L] Surface brillouin zones

Thanks for the reply. Taking the limit of what you've said, Andrei - if you want a really slow dispersion in the k_z direction, it would presumably be best to work with a thin (i.e zero thickness) slab. This would mean the dispersion in the k_z direction should be infinitely slow - right? This is

RE: [SIESTA-L] Is the siesta suitable for a cluster of metal

In the manual, there is a section on using the block %block GeometryConstraints I think this may be what you are looking for. Daniel J. Backlund Texas Tech University - Physics daniel.backl...@ttu.edu From: Bin Shao [binshao1...@gmail.com] Sent: Tuesday,

Re: [SIESTA-L] Surface brillouin zones

> I'm sure this is well known to those who know, but how can I extract > the surface band structure from a slab calculation? > > More specifically, I dealing with 10-12 layer slabs, seperated by vacuum. > > What do I put into the block "BandLines" to get the surface BZ, i.e > the projection of the

Re: [SIESTA-L] Surface brillouin zones

Hi Jan First of all, you have to build a supercell without vacuum, for your surface ... so you have a redundant definition for your bulk, but one with machtes with your surface cell. Of course you dont need as many atomic layers as for the slab case ... Second, you must calculate the band-structe

[SIESTA-L] Surface brillouin zones

I'm sure this is well known to those who know, but how can I extract the surface band structure from a slab calculation? More specifically, I dealing with 10-12 layer slabs, seperated by vacuum. What do I put into the block "BandLines" to get the surface BZ, i.e the projection of the bulk BZ in t

Re: [SIESTA-L] Is the siesta suitable for a cluster of metal

Dear Daniel, I want to relax the position of the atoms in the first shell to the impurity and fix the remaining atoms. How can achieve this in SIESTA? On Tue, Apr 20, 2010 at 10:00 PM, Backlund, Daniel wrote: > > SIESTA is capable of your (computationally intensive) problem. When working > with

[SIESTA-L] PhD position in Theoretical Physical Chemistry (Paris)

A PhD position is opened at the Université P. & M. Curie (UPMC, Paris VI) for modelling the solvation of ions in supercritical H2O-CO2 fluids using first-principles molecular dynamics simulations (see attached pdf). We are seeking for a solid-state physicist or a theoretical/computational chemist.

Re: [SIESTA-L] Is the siesta suitable for a cluster of metal

Dear Daniel, I want to relax the position of the atoms in the first shell to the impurity and fix the remaining atoms. How can On Tue, Apr 20, 2010 at 10:00 PM, Backlund, Daniel wrote: > > SIESTA is capable of your (computationally intensive) problem. When working > with metals, > be sure to use

Re: [SIESTA-L] Is the siesta suitable for a cluster of metal

Dear Daniel, I want to relax the position of the atoms in the first shell to the impurity and fix the remaining atoms. How can I achieve this in SIESTA? On Tue, Apr 20, 2010 at 10:00 PM, Backlund, Daniel wrote: > > SIESTA is capable of your (computationally intensive) problem. When working > wit

Re: [SIESTA-L] Is the siesta suitable for a cluster of metal

With a cluster it is not necessary to use k-points, one just needs the cell to be sufficiently large to make interactions between images neglectable. Marcos On Tue, Apr 20, 2010 at 11:20 AM, Pablo A. Denis wrote: > Hi Daniel, > > If it is a cluster (no periodic conditions), is

Re: [SIESTA-L] Is the siesta suitable for a cluster of metal

Hi Daniel, If it is a cluster (no periodic conditions), is it necessary to use use plenty of kpoints? Regards, Pablo - Original Message - From: "Backlund, Daniel" To: Sent: Tuesday, April 20, 2010 4:00 PM Subject: RE: [SIESTA-L] Is the siesta

RE: [SIESTA-L] Is the siesta suitable for a cluster of metal

SIESTA is capable of your (computationally intensive) problem. When working with metals, be sure to use a large MeshCutoff ( > 350 Ry.) as well of plenty of k-points. If you have a lot of k-points, then you can use the Diag.ParallelOverK option. Daniel J. Backlund Texas Tech University - Phys

[SIESTA-L] Is the siesta suitable for a cluster of metal

Dear all, I intend to calculate the magnetic property of a cluster of metal with about one thousand atoms implanted a isolated Fe impurity. But I have no idea whether the siesta is suitable for this metallic system. Please give me some suggestions about this. Thank you in advance. -- Bin Shao C

[SIESTA-L] about the output of transiesta

Dear tansiesta users: Who can tell me what are the .LDOS and .RDOS,they seem to also DOS. How can I get the LDOS(local partial DOS) after a calculation. Guangping Zhang

[SIESTA-L] Posible SPAM: Some parameters in Transiesta & Tbtrans.

Dear friends! I`m just starting make a computation in TranSiesta. I have three very important for myself questions. 1.) I don`t understand physical properties of such parameters: TS.ComplexContour.NPoles, TS.ComplexContour.NCircle, TS.ComplexContour.NLine, TS.NumUsedAtomsLeft, TS.ReplicateA1Le