Re: [SIESTA-L] Help about C, N, H ,O pseudo-potentials

It's especially strange that the spin polarized calculation give worse result for O2 (did you use spin polarized calcuation for that O atom also?). The ground state of O2 is a triplet, and hence should be described better by a spin polarized calculation. I would try setting Eshift to a lower va

Re: [SIESTA-L] Help about C, N, H ,O pseudo-potentials

Haitao: Thanks for the PBE pseudopotentials. I tried it on a few small molecules such as O2, O3, CH4 by setting MeshCutoff=250Ry. DZP basis with Eshift=0.02Ry Everything else default. And found the atomization energy quite good for most molecules except for CH4/Methane and O3/Ozone. CH4: 19.39e

Re: [SIESTA-L] MPI compilation problem

Dear Marcel, thank you for suggestions, but I didn't help :( I followed the instructions of Sebastien's how-to and everything seemed to be ok, except the last stage of SIESTA linking : ... /siesta/libs/blacs_MPI-LINUX-0.a(BI_Pack.o): In function `BI_Pack': BI_Pack.c:(.text+0x31): undefined referen

Re: [SIESTA-L] Help about C, N, H ,O pseudo-potentials

Oleksandr, Thanks for pointing this out. From what I see (by plotting charge.gplot), it doesn't matter where the core cutoff is, there is always a pseudo core charge in the final pseudopotential. The core cutoff does determine the amount of core charge generated. So I guess making core cu

Re: [SIESTA-L] Denchar

It was already on the list: There is indeed a silly bug in the denchar code that checks for files. The fix is to replace the file Src/m_denchar_init.f by the one given in the issues web page: http://fisica.ehu.es/ag/siesta-extra/issues.html#denchar

Re: [SIESTA-L] Help about C, N, H ,O pseudo-potentials

Your core cutoffs are wrong. Have you ever tried to plot the AECHARGE (CORE) and PSEUDOCHARGE and COREQ? The core states are always more localized than valence states and at r of maximum of valence wavefunctions core states charge density are already 0. Thus making core cutoff bigger than s cuto

[SIESTA-L] Denchar

Dear SIESTA users I want to use the denchar program to plot charge densities of molecules. I have compiled denchar successfully in the top directory.. After a run, SIESTA generate the PLD and DIM files needed to the denchar calculation. I've running the code as indicate in the denchar manual (s

Re: [SIESTA-L] plot wavefunction at all k-points

Dear Riccardo, thank you for your answer, but the problem is that when I'm running denchar with a k-point other than the Gamma, the program stops and gives the following error: Wavefunctions file contains more then 1 k-point DENCHAR can only handle the Gamma point!! So maybe you have a newe

Re: [SIESTA-L] plot wavefunction at all k-points

Dear Zelia, with a delay difficult to justify, :-) I might have some useful advice for your problem. I need to plot wavefunctions at k-points other than the Gamma point. For the Gamma point Denchar does a good job, but it can't handle the other k-points... There is a little trick that can

Re: [SIESTA-L] MPI compilation problem

Dear Yurko have you also downloaded icc? You should compile scalapack & Co with icc & ifort. Look in the mailing list for a guide written by sebastian le roux. And by the way, compile mpich 2.0 by yourself could help too. On Wed, 7 Feb 2007, Yurko Natanzon wrote: LAPACK=-lmkl_lapack BLAS=

Re: [SIESTA-L] MPI compilation problem

Dear colleagues, Actually I have the same problem with parallel compilation of SIESTA on Intel Core Duo machine. I've downloaded and installed Intel Fortran Compiler (ifort), Intel MKL Libraries Cluster Edition, Intel MPI. I've also compiled scalapack and blas from scratch, but still have lots of "

Re: [SIESTA-L] question of fermi energy

On Wed, 7 Feb 2007, Saswata Bhattacharya wrote: | dear friends, | after a succesful siesta run which file shows the value of the fermi energy | of the system? | i need to know the value of fermi energy which i cant see in the output Dear Saswata, try harder: siesta: iscf Eharris(eV) E_K

Re: [SIESTA-L] Help about C, N, H ,O pseudo-potentials

An experimentalists question I suspect, but why do you include (empty) 3d and 4f states in your PP for C, whereas the example C PP supplied in the SIESTA package only includes the (ground state) occupied orbitals? Tx Ian

[SIESTA-L] question of fermi energy

dear friends, after a succesful siesta run which file shows the value of the fermi energy of the system?if i want to plot the DOS file with fermi energy keepin at zero is it possible to do this?normally in LMTO we can do this at our will,is this same possible in siesta?if not we can shift the or

Re: [SIESTA-L] Help about C, N, H ,O pseudo-potentials

Here's PBE pseudopotential I generated for C, O, H. You might wanna test them in your calculation before use. Haitao You Lin wrote: Dear collegues: Could you please tell me where I can find good GGA(PBE) pseudo-potentials and basis sets for C, N, H ,O? I can only find LDA pseudo-potential