Re: [SIESTA-L] constr.f problems

Hi Nick, On 23/05/21 16:43, Nick Papior wrote: Hi all, Please do not complicate things... :) Geometry.Constraints is quite sufficient for the things you mention here (constraining all forces on a set of atoms). Secondly, @Roberto the constr is called by all nodes, so it need not be MPI

Re: [SIESTA-L] constr.f problems

Hi Pablo, That should work, but notice that if you wnat to run in parallel then constr.f must be MPI-aware, ¿is it?. Let me doubt because in that case it would be called constr.F90 and contain stuff such as, #ifdef MPI bla, bla, #endif Cheers, Roberto On 20/05/21 05:40, Pablo Álvarez

Re: [SIESTA-L] Fe Basis set

Hi Alejandra, -- Fe 4 n=4 0 2 S.5777879 P 5.9259701 5.7574625 1.0 1.0 n=4 1 2 S1.1090337 P .4664841 4.6741910 <-- missing integer part in 1st r_c, looks like a typo 1.000

Re: [SIESTA-L] Silver ion

Hi, I've never worked with charged systems but, as far as I understand, the fact that the charge remains localizaed or not depends on Quantum Mechanics (DFT, KS equations), it's not something you can choose. Regards, Roberto On 05/27/2015 05:10 AM, Younas Khan wrote: Yes. But the output file

Re: [SIESTA-L] compiling plrho utility

Hi Nadia, You must tell the linker (/usr/bin/ld) where to find libpgplot.a .One quick solution is compiling plrho.f using the -L/* option, gfortran plrho.f -lX11 -L/home/Nadia/PGPLOT_DIR -lpgplot -o plrho Get the idea ? Regards, Roberto PS: there is nothing you can do about the Warnings

Re: [SIESTA-L] how to compile constr.f file for my system

Hi, 1) Look for constr.f into */Src/include 2) change/edit according to your needs, and copy it to */Src 3) recompile Siesta Regards, Roberto On 04/27/2015 01:40 PM, Nadia Salami wrote: Dear users I want to relax part of my system using constr.f file. At first step, I don’t know how to

Re: [SIESTA-L] question related to total energy band structure energy

Hello, Your formula from E_band misses two terms related to exch-corr : +Exch-corr -(exch corr potential). The latter stems from the functional derivative of the former and is not specified in the list. Best Roberto On 03/31/2015 09:47 AM, BingHuang wrote: Dear siesta users, I've got one

Re: [SIESTA-L] one question

Hi, Just mpirun -np something and do not set ParallelOverK. By default Siesta does parallelization over orbitals, so that each node gets a piece of the problem. Thus you might be able to fit the big cell case by distributing the run over several computers. Regards, Roberto On 11/27/2014

Re: [SIESTA-L] bader compling problem

Hi again, I know nothing about the Siesta2cube tool, but the message is prety clear: gfortran is being too strict and doesn't like that sentence. Editing wraxsf1.f and just deleting the status specifier, won't do any harm while allowing compilation. Cheers, Roberto On 10/08/2014 04:53 PM, Ting

Re: [SIESTA-L] PAO.basis and Pao.BasisSizes

Hi, how are you doing ?. I seem to recall that for semicore states you must use PAO.Basis block exclusively. See, the basis effectively being used is written in the output, so that you could always paste the output from a PAO.BasisSizes (dummy) run into a PAO.Basis block and manage all basis

Re: [SIESTA-L] self confinement

Hi, SIESTA includes some automatic ways to choose the basis functions, check the manual carefully. If for any case you need something better, then check the homepage to see if someone else already contributed a basis set. Last, if you need to build the basis by yourself, SIESTA comes with some

Re: [SIESTA-L] vibrational frequencies

Hi, fcbuild just sets up the crystallography for latter use by vibra. What are the correct parameters for running siesta, such as to get the force constants matrix, is still your responsibily. Thus, a) add the slabdipolecorrection and the k-point grid you already used. b) not sure you can do

Re: [SIESTA-L] can not constrain atom using constr.f (with attched constr.f)

Hi, On 08/14/2014 04:26 AM, zgp121 wrote: Dear Nick, Thanks for your suggestion. I have tried it, and it succeeded. If I want to fix atom 1 to 3 the x and y coordinates, I should write two lines, position from 1 to 3 1.0 0.0 0.0 # no movement in x-direction position from 1 to 3 0.0 1.0

Re: [SIESTA-L] can not constrain atom using constr.f (with attched constr.f)

Hi Guangpin, I might be mistaken but, if it is real MD (as opposed to purely structural, 0 K, optimization) ...¿ how about the velocities ?. Atoms are given random velocities from a Maxwell-Boltzmann distribution according to the specified initial T. Thus, killing the forces wouldn't be enough

Re: [SIESTA-L] Help with phonon calculations...!!!

Hi, Check the docs, you are missing the atomic masses. R. On 12/20/2013 05:16 AM, acharya k.l.n. wrote: Dear Siesta Users, I have been trying to calculate the phonon band structure of NbS2 system. While running fcbuild I get the following error. recoor: Atomic-coordinates input format =

Re: [SIESTA-L] * ProcessorY, Blocksize: 16 24

Hi, So, where is the error ?. ProcessorY (= 16) must be a factor of the total number of processors used; is such your case or not ?. Regards, Roberto On 12/05/2013 09:32 AM, Gregorio García Moreno wrote: Dear siesta users I'm working with a big systems (unit cell with around 600 atoms), and

Re: [SIESTA-L] * ProcessorY, Blocksize: 16 24

, but my problem is that the job stops after this Im working with 128 processors (128/16 =8) or 256. I'm no able to find my error.. El 05/12/2013 14:35, Roberto Pasianot escribió: Hi, So, where is the error ?. ProcessorY (= 16) must be a factor of the total number of processors used; is such your

Re: [SIESTA-L] DirectPhi

Hi, I normally use DirectPhi T without any problem. To be specific, the user guide says that when set to T, the elements of certain array are being computed as needed, instead of storing the whole array to RAM and then usinf it. Thus it must be using less memory. Are you really sure the memory

Re: [SIESTA-L] Electronic temperature in Anneal MD

Hi Pedram, MD temperature is reaĺ, thermodynamic temperature. Electronic temperature is just a smearing parameter for the Fermi surface, that easies the computation of integrals in reciprocal space involving occupied states. You could use the MP scheme instead of the FD one, thus loosing

Re: [SIESTA-L] serial SIESTA stopped without any error message

Hi Camps, See, I know nothing about your system and never done calculations with VdW pseudos. However I noticed that the cut off radius of your f basis function for Co is about twice the shortest edge of your box ... this calling for troubles I think. Best, Roberto On 08/27/2013 03:49 PM, I.

Re: [SIESTA-L] Constraint routine: question about forces

Hi Frank, What do you want to do ?. A net force applied to an isolated body causes the latter to never stop moving, it doesn't matter how the force is distributed. This is surely not what you mean. Regards, Roberto On 08/13/2013 05:49 AM, Frank Maier wrote: Hello, I try to add a constraint

Re: [SIESTA-L] Constraint routine: question about forces

sense to me. Best wishes, Frank On 08/13/2013 02:11 PM, Roberto Pasianot wrote: Hi Frank, What do you want to do ?. A net force applied to an isolated body causes the latter to never stop moving, it doesn't matter how the force is distributed. This is surely not what you mean. Regards, Roberto