[SIESTA-L] Available Ph.D. position.

Dear Siesta users, I enclose the announcement of a position in an international company. Regards, Eduardo docOa4nVaD3iR.doc Description: MS-Word document

Re: [SIESTA-L] Problem about compilering siesta

Dear Sir, There is a l_fce_pc_8.1* compiler. You can obtain a copy from your premier account at intel.com Regards, Eduardo On Wed, 2005-06-15 at 10:07 +0800, Mingsu Si wrote: > Dear Sir, > > There is no l_fce_pc_8.1* compiler. In the web of Intel they say > l_fc_pc_8.1* support em64t CPU. >

Re: [SIESTA-L] Problem about compilering siesta

gt;Dear Mingsu Si, > > > > This problem was discussed previously in this forum. A simple > >solution: Change the single quotes around the brackets by double quotes > >and it probably it will compile successfully. > > > >Regards.- > > > > > >si

Re: [SIESTA-L] Problem about compilering siesta

On Thu, 2005-06-09 at 17:10 +0800, simingsu wrote: > Dear Eduardo Anglada, > > I use the IBM X236 I06 machine with the cpu Xeon 3.2GHz/1MB,800MHz FSB, > EM64T. > The OS is the Red Hat AS. ifc 8.0 and mkl 7.21 I use them. Thanks, now I think I can help you. First of all i

Re: [SIESTA-L] parallel version installation

That arch.make is not intended for you configuration. The following arch.make uses lam and intel fortran compiler which should be installed in /opt/lam/intel by rocks. Eduardo ---begin arch.make SIESTA_ARCH=ifc-mkl-parallel # # Intel fortran co

Re: [SIESTA-L] Problem about compilering siesta

You don't provide too much info, in this kind of reports the operating system and cpu kind is really appreciated. The compiler is saying it doesn't understand the symbols format of the em64t lapack (mkl intel) library. Most probably you are compiling in another architecture. There are several pos

Re: [SIESTA-L] Implementation of MD in Siesta

Dear Benjamin, Siesta uses "classical" MD. In fact we have developed a new algorithm. If you are interested the reference is: Efficient mixed-force first-principle molecular dynamics E. Anglada, J. Junquera and J. M. Soler, Phys. Rev. E *68*, 055701

Re: [SIESTA-L] polarized PAO !!

Try this one: %block PAO.Basis Ga 3 n=3 2 2 0.00 0.00 n=4 0 2 0.00 0.00 n=4 1 1 P 1 0.00 %endblock PAO.Basis

Re: [SIESTA-L] polarized PAO !!

Dear Imad, The problem is in the 4 after Ga. It should be a 3 as you only provide 3 shells. The fourth (corresponding to the polarization orbital) will be added automatically by siesta. Regards, Eduardo %block PAO.Basis Ga 3 n=3 2 2 0.00 0.00 n=4 0 2 0.

Re: [SIESTA-L] A question about the PAO.basis

Dear ÑÕ±ûº£, My basis set for Ge are: Long: %Block PAO.Basis Ge 3 1.34026 n=4 0 2 E 18.70507 5.90867 7.12964 1.92417 1.0 1.0 n=4 1 2 E 81.00495 6.05123 7.71516 4.92203 1.0 1.0 n=4 2 1 E 29.55634 5.20733 7.78841 1.0 %EndBlock PAO.Basis Medium: %Block PAO.Basis Ge 3 1.65915 n=

Re: [SIESTA-L] A question about the PAO.basis

Binghai Yan wrote: Hi, You must specify the "n" for all the l-shells. Eduardo Dear All In my definition of the PAO.basis for Ge atoms, i didnot find how to specify the n when there are semicore states. it is discribed in my *fdf file: --- %block PAO.basis Ge

Re: [SIESTA-L] Compilation

BOUYER Frédéric 153746 wrote: Hi, I've no experience with that platform but it looks like the fdf library is not properly built. Most probably you need to pass a flag to the "runlib" or equivalente command. Take a look at the developer documentation. If you succed building Siesta could you

Re: [SIESTA-L] Core dump when using more than 2 atom types and program compiled with IFC 8.0

On Wednesday 12 May 2004 22:40, you wrote: Hi, It's a problem with the compiler. The only version of ifc 8 which seems to work is the 0.0.46 (available at premier.intel.com , not at the standard location of the compiler): [EMAIL PROTECTED]:~> ifc -V ifc: warning: The Intel Fortran driver is no

Re: [SIESTA-L] Siesta on Linux -- Is it possible?

On Tuesday 04 May 2004 20:30, you wrote: Hi, Does this mean that you tried and failed to build a parallel version of siesta on RH 8.0 or 9.0 or do you mean that you only tried on RHL 7.3? I tried on RH 8.0 and 9.0 with ifc 8.0 and it failed. Regards, Eduardo

Re: [SIESTA-L] Siesta on Linux -- Is it possible?

On Tuesday 04 May 2004 16:29, you wrote: Hi, It's posible to compile parallel SIESTA on linux with Intel fortran compiler (ifc). You must be sure that: 1) The mpi version has support for f90 (and for the compiler you are going to use, you can't mix!!). 2) Scalapack works (ifc tends to produce

Re: [SIESTA-L] siesta.size file

Hello Roberto, You've encountered a mistake in the manual, that file was used in older versions of siesta. They were written in f77 (without dynamic memory) so the sizes file was used to estimate how much memory was requested at compilation time. Regards, Eduardo

Re: [SIESTA-L] DOS calculation from Systemlabel.EIG from EIG2DOS

Dear Kamaram, I think you should try with different values of the eta, if 0.2 is too small maybe you need to increase it. Also you can obtain the projected DOS (into the atomic basis orbitals) and the local DOS. Regards, Eduardo On 04/03/2008, at 18:41, Kamaram Munira wrote: I am trying

Re: [SIESTA-L] Simplex Optimization

Hi Zubaer, If I were you I would start optimizing the basis sets with the EnergyShift and SplitNorm options. The simplex optimization is much more error prone, and in the current version of siesta we don't distribute the simplex program. Regards Eduardo On 06/03/2008, at 1:34, zubaer wrot

Re: [SIESTA-L] parallel siesta code

Hi Kam Could you post the exact error messages? Thanks, Eduardo On 11/03/2008, at 4:05, Kamaram Munira wrote: if you are getting the message a second time, I am sorry. Siesta apparently rejected the first one. When I run the siesta code in parallel, the fdf functions are giving me errors,

[SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases

Dear Users of Siesta, There is a new collection of pseudopotentials available for SIESTA! I have translated the LDA/GGA pseudos in the Fritz-Haber-Instute (FHI) format of ABINIT's database found in http://www.abinit.org/Psps/?text=psps so now they can be used with SIESTA. The database can b

Re: [SIESTA-L] Rejected postings

Hi Roberto, Thanks for posting this problem, I thought that as I'm the list maintainer it only happened with my messages! I'll try to figure what is going on. Regards, Eduardo On 11/03/2008, at 23:20, R.C.Pasianot wrote: Hello everybody, It's me again, with a (small) complaint :( . Each time

Re: [SIESTA-L] pseudo database; Zn configuration

Dear Andrei, On 13/03/2008, at 20:36, Andrei Postnikov wrote: Many thanks for Eduardo Anglada for uploading the ABINIT pseudos! Just two related questions: 1. Does somebody know whether there s a way to see from the .psf file if the core correction is included, and with which radius

Re: [SIESTA-L] pseudo database;

On 14/03/2008, at 19:22, Andrei Postnikov wrote: On 13/03/2008, at 20:36, Andrei Postnikov wrote: | > 1. Does somebody know whether there s a way to see from the .psf file if the | > core correction is included, and with which radius? | On Fri, 14 Mar 2008, Eduardo Anglada wrote: | Ju

Re: [SIESTA-L] pseudo database; Zn configuration

ntial input file [rc(s) rc(p) rc(d) rc(f) rcore_flag rcore.] If this data is fixed then from where I can collect this data? Regards, Nidhi Yurko Natanzon <[EMAIL PROTECTED]> wrote: Dear Andrei, On 13/03/2008, Andrei Postnikov wrote: > Many thanks for Eduardo Anglada for uploading the

Re: [SIESTA-L] "Species not found" error message - Parallel siesta.

Hi, Maybe the line with the number of spices is missing? post your input so we can take a look. Regards Eduardo On 15/03/2008, at 15:00, Kamaram Munira wrote: I have successfully run Siesta in serial mode till now. Recently, I am trying to run the parallel version and I get a error message t

Re: [SIESTA-L] difference between spin- and nonspoin- polarized .psf ?

Hi, You have to run siesta several times, in each one modify the lattice constant and in the output look for the total energy. Regards, Eduardo On 15/03/2008, at 8:57, Nidhi Sharma wrote: Hi to all, Will anybody guide me that how to modify the .fdf file to get the data for energy vs. l

Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases

Dear Reza, Which one did you download? Best, Eduardo

Re: [SIESTA-L] question on siesta_forces

Dear Roberto, Thanks for the bug report! Regards, Eduardo On 22/03/2008, at 1:01, [EMAIL PROTECTED] wrote: Hello list, I've found the answer to my previous posting: it's due to a small inconsistency in the handling of convertion factors. Siesta main uses 1Ry = 13.60580eV, whereas forcesToPipes

Re: [SIESTA-L] siesta without blacs and scalapack

Hi, As far as I know it is not possible unless you modify the code. Maybe your errors appear because you're trying to run in parallel a system which is very small. Best, Eduardo On 25/03/2008, at 9:58, Vasilii Artyukhov wrote: I think it should be possible, but you'd have to either use 'dummy

Re: [SIESTA-L] "Species not found" error message - Parallelsiesta.

gon WriteCoorXmol .true. WriteBands true SaveTotalPotential true On Mon, 17 Mar 2008 15:05:48 +0100 Eduardo Anglada <[EMAIL PROTECTED]> wrote: Hi, Maybe the line with the number of spices is missing? post your input so we can take a look. Regards Eduardo On 15/03/2008, at 15:00

Re: [SIESTA-L] Generation of basis set

Hi Nidhi, Take a look at the presentations about the basis set in: http://www.uam.es/departamentos/ciencias/fismateriac/siesta/Tutorials/Barcelona-2007/intro.html http://www.uam.es/departamentos/ciencias/fismateriac/siesta/Tutorials/Lyon-2007/index.html The corresponding to basis sets are: "Ato

Re: [SIESTA-L] Electron Density Matrix

Dear Chao Cao, The DM is stored in sparse format, so most probably you have to get used to Siesta sparse format. It is described in the appendix D of: J. Physics: Condensed Matter 14 (2002) 2745-2779 The routine which handles the I/O of the DM is iodm.F Good luck, Eduardo On 25/03/200

Re: [SIESTA-L] NVT to NVE

Hi Aaron, I've been looking at the code and for a clean verlet restart you need the forces of the previous step, so if they are in the output you can build a VERLET_RESTART introducing the accelerations in the internal units of Siesta. Take a look of the code in dynamics.f (arround line numb

Re: [SIESTA-L] GGA calculations and BSSE corrections

Dear Roberto, The trend of Siesta's results with respect to the functional should be the same as the PW results, but with the BSSE the comparison is trickier, as different functionals imply different pseudos which will result in different basis sets, so the final comparison of the BSSE-corr

Re: [SIESTA-L] Parellelization overview

Dear Roberto, Sorry for the delay. 1) how is I/O handled (process 0 takes care of everything ?), Yes, it collects all the info and stores it. 2) while parallelizing over k, are the results sent back one by one or in bunches ?. I *think* they are sent back one by one, could you specify w

[SIESTA-L] Fwd: [SIESTA-L] LDA+U

Begin forwarded message: From: Eduardo Anglada <[EMAIL PROTECTED]> Date: 29 de febrero de 2008 15:23:09 GMT+01:00 To: [EMAIL PROTECTED] Subject: Re: [SIESTA-L] LDA+U Hello I'm sorry but the LDA+U implementation is not distributed with the current version of Siesta It'll

Re: [SIESTA-L] DSTEQR error

Dear Roberto Maybe you could try the intel mpi and mkl (scalpack) as they are really well teste. If it is not possible then you could try using the standard lapack instead of atlas, the speed impact will be small and most probably it will work. Regards, Eduardo On 27/02/2008, at 23:24, R.C.Pas

Re: [SIESTA-L] bug in PDOS

Dear David and Yurko Many thanks for your bug report! Regards, Eduardo On 28/02/2008, at 16:26, Yurko Natanzon wrote: Dear David, Thank you very much for your report. I also confirm this bug for SIESTA 2.0. SIESTA didn't calculate DOS and PDOS when I used standard input from the manual, but wi

Re: [SIESTA-L] How to store the basis

radial part and the spherical harmonics in the execution, I think we should be able to output this basis somewhere in the code. I need the multiplication of the radial part and spherical harmonics. Sincerely, Yusia Eduardo Anglada wrote: Dear Yusia, The radial part of the orbitals is

Re: [SIESTA-L] How to store the basis

Dear Yusia, The radial part of the orbitals is saved in the ORB* files. The angular part, the spherical harmonics, are calculated during the execution of siesta. Maybe you need more help, so feel free to ask. Regards Eduardo On 27/02/2008, at 1:33, Yusia Rosee wrote: Hi, Dear all, Coul

Re: [SIESTA-L] compilation

Dear Alexandre, I think you can include vectorisation, as it speeds up many operations. If you encounter important discrepancies between your vectorised results and those of the Tests subdirectory (not vectorised!) send me the arch.make and a copy of the vectorised outputs. Cheers, Eduardo O

Re: [SIESTA-L] Energyshift

Dear Ebna, The total energy of Siesta is variational with respect to the basis orbitals. So the better the orbitals the better the total energy. With a small EnergyShift the orbitals are longer (ie better) and the total energy is lower (also better). If this is not true then, maybe, your

Re: [SIESTA-L] distribution of cahrges

Hi, You can use A. Postnikov tools, which can be found in his homepage: http://www.home.uni-osnabrueck.de/apostnik/download.html Regards, Eduardo On 12/02/2008, at 9:56, Dahbia Ammi wrote: Hi, For the calculations of the distribution of Charges (RHO), I have added in the *.fdf file: SaveRh

Re: [SIESTA-L] Error in compiling( libfdf.a module could not be located, perhaps)

Hi, Your system lacks the basic development utils needed to build a library. Search the documentation and install them. Regards, Eduardo On 01/02/2008, at 12:58, vikas sharma wrote: I get the following error when run the make command in Src directory. (cd fdf ; make module) ar cru libfdf.a f

Re: [SIESTA-L] Oxygen (triplet)

Hi Roberto, I think your only option is to use the DM.InitSpinAF and DM.InitSpin block. Take a look at the manual in: http://www.uam.es/departamentos/ciencias/fismateriac/siesta/ manual-2.0/node18.html#2854 Regards, Eduardo On 09/10/2007, at 22:03, Roberto Veiga wrote: Hi: I'm gonna do so

Re: [SIESTA-L] Posible SPAM: About pair distribution function

Dear Dai Jun, As far as I know there is no tool which computes the pair distribution function and is freely available. Regards, Eduardo On 09/10/2007, at 20:24, Dai Jun wrote: Dear SIESTA users; Can we get the PDF(pair distribution function) quantity using SIESTA or other packages in the

Re: [SIESTA-L] How to visualize mesh points and potential on the mesh?

Dear Jingbin, The wsxm software reads directly any output of siesta. It's designed for the RHO and LDOS, but the format is the same for all the output of siesta, maybe you have to rename the other files. wsxm is free and can be found in: http://www.nanotec.es/ It only works in MS-windows. In

Re: [SIESTA-L] How to calculate band-structure in SIESTA

Hi, Siesta is different and I think more powerful: you obtain the bands in a single run. The calculation is performed with the desired accuracy (you specify the k-sampling with the MonkhorstPack block or the kgrid_cutoff parameter) and at the end of the calculation if there is a BandLines

Re: [SIESTA-L] Fwd: [SIESTA-L] Running Error

I use the defoult value of Diag.ParallelOverK, false. I will try this. 2007/10/8, Eduardo Anglada <[EMAIL PROTECTED]>: Dear Yong, I *think* there is a problem with the diagonalization, maybe it is related to the parallel compilation? Have you tested it with other system? Regards, E

[SIESTA-L] Fwd: [SIESTA-L] Running Error

Dear Yong, I *think* there is a problem with the diagonalization, maybe it is related to the parallel compilation? Have you tested it with other system? Regards, Eduardo On 08/10/2007, at 7:34, Yong Liu wrote: -- Forwarded message -- From: Yong Liu <[EMAIL PROTECTED]> Da

[SIESTA-L] How to define a ion?

Begin forwarded message: From: Eduardo Anglada <[EMAIL PROTECTED]> Date: 8 de octubre de 2007 11:16:41 GMT+02:00 To: Edgar Martinez Guerra <[EMAIL PROTECTED]> Subject: Re: [SIESTA-L] How to define a ion? Dear Egar, You should create a new pseudo. In the basis block you contro

Re: [SIESTA-L] Pdosxml error

Dear Serena, Recompile siesta with the following flag in the FPPFLAGS section of your Src/arch.make: -DWXML_INIT_FIX Regards, Eduardo On 19/09/2007, at 17:16, Serena Povia wrote: Dear Siesters, I've succesifully compiled the pdosxml package and it runs smoothly on the example file h_o

Re: [SIESTA-L] time-reversal symmetry and k-point sampling

This is José M. Soler answer: David: Because it was mainly intended for large systems, which generally have low or no symmetry, siesta is very unsophisticated in its treatment of symmetry. Time-reversal symmetry is implemented by dividing the reciprocal unit cell in two halves, and using only t

Re: [SIESTA-L] ISCF not converging, but calculations continue

Hi Aaron, Siesta does not stop if the SCF hasn't converged, it stops when MaxSCFIterations has been reached (or if has converged, of course). The problem you describe is known, but I can't recommend anything except modifying the scf parameters until it converges. Regards, Eduardo On 24/07/2

Re: [SIESTA-L] potential

Hi! remove the -L infront of the library path: ifort plrho.f -L/usr/X11R6/lib/libX11.a /share/apps/pgplot/ libpgplot.a -o plrho If the pglopt library was not compiled with ifort then you should include the other compiler libraries. Regards, Eduardo On 30/06/2007, at 8:51, Cherry Y. Yates

Re: [SIESTA-L] Symmetries

Dear Zoya, Siesta is designed for very large systems where, usually, the number of symmetries is very small, so it can't use them Regards, Eduardo On 13/06/2007, at 9:05, Zoya Shah wrote: Dear everyone I just have a question regarding symmetries. Is it possible to use the advantage of sy

Re: [SIESTA-L] parallel calculation with GGA method

Dear Helean, Try to increase the meshcutoff to something more reasonable: 100-150 Ry Regards, Eduardo On 02/06/2007, at 10:47, Mu J. Helien wrote: Dear Siesta users, I compiled the parallel version of siesta code sucessfully, but it seems that it can't run normally with GGA method. For the ps

Re: [SIESTA-L] How to set up these parameters in SIESTA

Dear C. H. Hu, The Prefactor could be around 150 and the Inner radious could be 3/4 of the cutoff radious. Regards, Eduardo On 14/05/2007, at 9:03, Chaohao Hu wrote: Dear Siesta users, How to set up the PrefactorSoft and InnerRadsoft inputing parameters when considering the new soft con

Re: [SIESTA-L] pw vs. localized basis and pseudopotentials

This is José M. Soler answer to this question: Dear Nichols: The basis set and the pseudopotentials are completely independent things: - If you have no l=d pseudo projector, but you use l=d basis functions, they will feel only the local part of the pseudopotential, exactly like in a PW program

Re: [SIESTA-L] implementation question about MeshCutoff

Hi Nichols, The grid used for the calculation of the two center integrals (calculated in matel.f) is fixed to 2000Ry, while the one used for the three center integrals is set by the user using MeshCutoff. They are completely independent. My question is about SIESTA and how the MeshCutoff

Re: [SIESTA-L] Compilation error, How to start siesta programming

Dear Murali, Dear all, I have been trying to compile Siesta using f95 compiler and was not successful. Recently, i received help from one of the users to use g95 or gfortran compiler. As i used it, i could compile it successfully but when i started to run some programs that are availab

Re: [SIESTA-L] Geo-Optimization

Dear Neil, In order to optimize geometry you must use the variable MD.TypeOfRun CG The Zmatrix is a way (there are others) to provide the atomic positions. The relevant part of the siesta manual is: http://www.uam.es/departamentos/ciencias/fismateriac/siesta/ manual-2.0/node20.html Regards,

Re: [SIESTA-L] memory problem

Dear Saswata, I think you don't have enough free memory. Regards, Eduardo

Re: [SIESTA-L] Format of .XV file

Dear You Lin, Yes, they are bohr/fs. The XV uses the internal units of siesta: Ry, Bohr, fs. Regards, Eduardo On 08/03/2007, at 16:29, You Lin wrote: Hi, dear siesta developers: I'm trying to make change to .XV file. It looks like there's no document about its format. Then I made a gues

Re: [SIESTA-L] Results differ in this and previous version of siesta

Hello, They differences aren't really big, it's a relaxation and the final coordinates are almost identical. Also the optimization flags differ (-02 vs -O3). Regards, Eduardo On 08/03/2007, at 12:01, bipul rakshit wrote: hello siesta user, i just install the new package of siesta 2.0.1 an

Re: [SIESTA-L] PZHEGVX parameter had an illegal value

apack provided by siesta. Is it an extra package that I have to download from the website? Simon Eduardo Anglada wrote: Dear Simon, There is a problem with digital scalapack, use the one provided by siesta Regards, Eduardo On 06/03/2007, at 11:48, Simon Dubois wrote: Dear Siesta

Re: [SIESTA-L] force

Dear Saswata, The force is so high because the density matrix is not converged. Increase the number of scf iterations (fdf label: MaxSCFIterations) and reduce the mixing of the density matrix (DM.MixingWeight) Regards, Eduardo

Re: [SIESTA-L] Molecular system

Dear You Lin, Siesta is really efficient treating empty space, so you should increase the vacuum size until there is no change in, for example, the total energy. Regards, Eduardo On 03/03/2007, at 19:44, You Lin wrote: Dear siesta collegues: My simulated system is molecular system with a l

Re: [SIESTA-L] gen basis

On 06/03/2007, at 10:30, bipul rakshit wrote: hello siesta users, can any body tell me what is the exact way of using the gen basis programme. here i am sending the Sn.psf and Sn.fdf file I use the script as follows: i am in the directory of Sn sh ../gen-basis.sh Sn.fdf Sn.psf and then i got

Re: [SIESTA-L] PZHEGVX parameter had an illegal value

Dear Simon, There is a problem with digital scalapack, use the one provided by siesta Regards, Eduardo On 06/03/2007, at 11:48, Simon Dubois wrote: Dear Siesta Users, previously, I used a version of siesta.2.0.1 compiled in parallel with pgi on AMD processors, and it went fine. Now, I'm

Re: [SIESTA-L] Wavefunctions

Dear Nilolaos, The numerical atomic orbitals can be found in the ORB* files which siesta produces in the directory where it is run. The radial part of the orbitals (phi (r)) are stored as r, phi(r)/r**l where l is the quantum number of each one. The ORB* files are named following this procedu

Re: [SIESTA-L] DSTEDC parameter number 8 - illegal value

Dear Lindsay, In which platform and which compiler are you using? Regards, Eduardo On 07/03/2007, at 16:36, Lindsay Shuller wrote: Dear Siesta users, I am new to the Siesta program and have compiled the version siesta2.0. I'm trying to do some test runs (following the manual), but I c

Re: [SIESTA-L] force

Could you please post your input fdf and the output and the *FA? Thanks, Eduardo On 06/03/2007, at 9:57, Saswata Bhattacharya wrote: dear friends, i have a problem that has a successful siesta run but in the file .FA where i can see the force in the atom i see that there is large no of f

Re: [SIESTA-L] radial and angular parts of basis functions

On 13/02/2007, at 3:22, Andrey V. Semichaevsky wrote: Hi Andrey, You're right, phiatm and rphiatm are the interface to the basis functions. Am I correct to say that phiatm.f is going to give me an implicitly angularly-dependent basis function if I call this function for various values

Re: [SIESTA-L] Segmentation fault for SIESTA version 2.0.1 MPI

On 09/02/2007, at 13:29, Rainer WILCKE wrote: Hello, Those tests aren't ment to be run in parallel, they are for the serial version. It's true that siesta should give an error message. Regards, Eduardo Hello, I am trying to create a MPI-version of SIESTA 2.0.1 at the ESRF for Claudio Ferr

Re: [SIESTA-L] Questions

On 24/01/2007, at 4:24, ang leesin wrote: Dear Ang Leesin, Dear SIESTA users, Hi. I’m studying the formation of synthetic diamond from carbon clusters. I’m using SIESTA version 2.0. My computer is a Pentium 4 2.4 Ghz processor, 256 + 512 MB (=768 MB) of memory, and a 64 MB graphic card.

Re: [SIESTA-L] Unreasonable distortion of unit cell during nose-parinello-rahman MD

Hi, Send me a copy of the fdf and pseudos and I'll try to reproduce it. Regards, Eduardo On 22/01/2007, at 11:08, Huiqun Zhou wrote: Hi, I have posted this message for nearly 2 months, could anyone give me a hint to the problem? The system seems "exploded", but even though I set the pres

Re: [SIESTA-L] Help: About gen-basis in siesta-2.0

Dear You Lin, Siesta reads the pseudopotential in semilocal form and computes the non-local projectors (Kleiman-Bylander), so if you specify use.basis true then siesta reads from the files all the information it needs. If you have just started using siesta I recommend the standard procedu

Re: [SIESTA-L] Compilation :: Need Help

Hi, I attach an arch.make for the serial and parallel versions. Both of them use the intel compiler and cmkl. If you encounter any difficulties feel free to post them to the list. Regards, Eduardo arch.make-intel-opteron Description: Binary data arch.make-intel-opteron-parallel Description: B

Re: [SIESTA-L]

On nov 15, 2006, at 12:57 PM, SuiYang wrote: Dear SuiYang, ¿Do you have the intel cluster math kernel library? ¿Do you have the intel mpi? If not ¿is it possible that you install them? If it is not possible to install them I will give you the detailed, step by step, instructions. Regard

Re: [SIESTA-L] hi,PDOS problem

On nov 15, 2006, at 10:49 PM, Ying chen wrote: Dear Ying, Could you recompile the pdos utility using the -traceback compiler flag? Then all the unknowns will be resolved and we will know in which source file and line the program is crashing. Regards, Eduardo Dear All. When I do PDOS fo

Re: [SIESTA-L] Au 6s pseudopotential

On nov 14, 2006, at 11:42 PM, Haiying He wrote: Dear Haiying, I don't have such a pseudo. My shortest convination of pseudo/basis set for gold is: %Block PAO.Basis Au 3 0.23116 n=6 0 2 E15.16639 3.56453 4.26384 1.58867 1.0 1.0 n=6 1 1 E1

Re: Fwd: [SIESTA-L] about siesta-as-a-subroutine problem

Si en el fdf pones writexml (o un label equivalente, no me acuerdo) funcionara Edu > Jose: > > Es algo que está ya en la lista de bug-fixes. Hasta que salga la > 2.0.1 puedes arreglarlo a mano siguiendo las instrucciones que siguen. > > Saludos, > > Alberto > > > Inicio d

Re: [SIESTA-L] About unoccupied channels in the basis set

On oct 27, 2006, at 3:58 PM, Marcos Verissimo Alves wrote: Hi Marcos, What you are describing are semicore states: several shells with the same l quantum number but different n quantum number. All of them share the same pseudopotential, but each resulting orbital is orthogonalized to those w

Re: [SIESTA-L] any comment for NODAT

On oct 24, 2006, at 2:53 PM, 박준호 wrote: Hi, The NODAT preprocessor variable was used to configure the precision of several variables related to the paralelization. In SIESTA 2.0 is deprecated and can be removed from the arch.make. Regards, Eduardo. Hi, All In source code, there is a varia

Re: [SIESTA-L] Follow-up on NaN error with parallel version of Siesta 2.0

Hi Derek, I haven't tried with lam-mpi, but with intel mpi there are problems if you link with a blacs compiled for mpi 1.2 while using mpi 2 (lam-mpi implements almost all of mpi 2). The problem is in one of the include files of the c interface of blacs, so it can be really difficult to detect w

Re: [SIESTA-L] siesta compilation problem

Hi John, I attach an arch.make for sgi-altix. It uses the system blacs and scalapack optimized by sgi. Regards, Eduardo arch.make-sgi Description: Binary data On sep 26, 2006, at 1:46 AM, John B. Baba wrote: Hi all: Thanks lan and Marcos replay, I also try to compile siesta1.3 pa

Re: [SIESTA-L] fundamental siesta parallel compilation question

On sep 6, 2006, at 7:07 PM, Marcel Mohr wrote: Hi Marcel, You should use the same compiler. If you change from one to another the compilation is going to be a nightmare. It is possible but really, really tricky. Regards, Eduardo Hello all I am trying to compile Siesta and required pack

Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases

t the number of 3d electrons in the Psf file was zero (3d 00.00). Is this a problem? Can I simply add 7 electrons to 3d orbital of the downloaded psf file? Thanks, Reza - Original Message From: Eduardo Anglada <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Tuesday, March

Re: [SIESTA-L] Geometry Optimization

Hi, You should specify: MD.TypeOfRun CG (conjugate gradients relaxation) MD.NumCGSteps 100 (a maximum of 100 steps will be calculated. Of course if the forces are relaxed before the 100 steps are calculated then siesta will stop) The relavant section of the manual is: http://www.uam.es/depa

Re: [SIESTA-L] regarding problem

Dear Sonia, It is discribed in: http://www.uam.es/departamentos/ciencias/fismateriac/siesta/manual-2.0/node23.html Regards, Eduardo On 01/04/2008, at 13:21, Sonia Mehra wrote: der siesta users, Can anyone tell me that how to control the bandlines i.e. what type of changes can be done

Re: [SIESTA-L] hello

Dear Sonia, There are several talks in: http://www.uam.es/departamentos/ciencias/fismateriac/siesta/tutorials.html (you can find the talks and the exercises) which describe siesta basis sets. Also maybe you can post which is the element you are interested in. Regards, Eduardo On 28/03/2008,

Re: [SIESTA-L] isolated- or periodic-slab calculations?

Hi, It will be available on the next release, it is not distributed in the current version Regards Eduardo On 02/04/2008, at 6:26, hui shang wrote: It's seem that siesta now has a new Posson solver which can deal with molecules whithout PBC. ref: J. Phys.: Condens. Matter 20 (2008) 0642

Re: [SIESTA-L] registration

Hi, Yesterday we had a problem with the registration server If it is not fixed send me a message. Sorry for any inconvenience. Regards Eduardo On 01/04/2008, at 18:23, Mahamadou Seydou wrote: Dear all, Please, I can not download the license SIESTA. I am still stuck at the second step of regi

[SIESTA-L] Mailing list archives

Dear Users of Siesta, There is a new interface to the archives of this mailing list: http://www.mail-archive.com/siesta-l@listserv.uam.es/ It's much more easier to use than the current version and it is english. The siesta team would like to thank the www.mail-archive.com for storing all the m

Re: [SIESTA-L] Mailing list archives

On 02/04/2008, at 15:37, lan haiping wrote: should we subscribe to it again ? No, it is a copy of all the previous messages. Now it is easier to look for useful info, the search feature is much more useful. Eduardo Best On Wed, Apr 2, 2008 at 12:47 PM, Eduardo Anglada <[EM

Re: [SIESTA-L] Spin polarization

Hi! This is José Soler answer: "Without discarding the effect of imperfect density matrix normalization, it seems to me that the most likely cause of that small deviation from 1 is an incomplete scf convergence, or an excessive electronic temperature." Regards, Eduardo On 02/04/2008, at 11:5

Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases

ly welcome. Best, Eduardo On 12/03/2008, at 18:22, Eduardo Anglada wrote: Dear Users of Siesta, There is a new collection of pseudopotentials available for SIESTA! I have translated the LDA/GGA pseudos in the Fritz-Haber-Instute (FHI) format of ABINIT's database found in http://www.

Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases

Dear Andrei, I've broken tha labels again! Sorry It is quite harmless, but I've removed them until the occupations labels are right. Thanks Eduardo On 04/04/2008, at 9:49, [EMAIL PROTECTED] wrote: Dear users, I've uploaded the new version of the database. As always any comments/suggestions ar

Re: [SIESTA-L] Pseudo list not working today

Dear Salvador, The database is back. I've fixed all the errors in the labels with the occupations. Regards, Eduardo On 07/04/2008, at 20:37, Salvador Barraza-Lopez wrote: Hello, I wish to use the Co pseudo from the new pseudo database. Somehow it does not seem to be working today: WARNIN

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