Re: [SIESTA-L] Problem on using OrderN SolutionMethod for MD relaxation

If I want to do some calculations for something adsorbed on the metal surface, do you mean that it is impossible for me to use the OrderN method? That's right. Although, 100 atoms is not that much and you won't see big difference in calculation time by OrderN vs. Diagonalization.

Re: [SIESTA-L] HCP lattice vectors

Emma: at first sight, your problem is due to inconsistency in the lattice vectors and atomic coordinates. You can define the vectors in hexagonal structure in many ways, starting with LatticeConstant 3.985 Ang and then %block LatticeParamet

Re: [SIESTA-L] Problem on using OrderN SolutionMethod for MD relaxation

If I want to do some calculations for something adsorbed on the metal surface, do you mean that it is impossible for me to use the OrderN method? Oleksandr Voznyy wrote: > What is your system? > This might be due to very small (or 0) bandgap. > OrderN method works only for big bandgaps.

Re: [SIESTA-L] Problem on using OrderN SolutionMethod for MD relaxation

What is your system? This might be due to very small (or 0) bandgap. OrderN method works only for big bandgaps.

[SIESTA-L] HCP lattice vectors

Dear SIESTA Users, I am trying to perform calculations on bulk CoI2 (cobalt diiodide) which has the Cd(OH)2/CdI2-type structure (P3-m1 space group). It is a hexagonal close pack (HCP) with the ABAB... structure. I have performed many calculations on fcc, bcc and cubic structures, but I cannot

Re: [SIESTA-L] Compiling ATOM under cygwin

Hi, Try to change it to AUX_OBJS= aux_general.o That file should be in the atom directory. Victor - Dr. Victor Manuel Garcia Suarez Research Assistant | Tlf: 0044 - (0)1524 593 995 Physics Department | Fax: 0044 - (0)1524 844 03

[SIESTA-L] Compiling ATOM under cygwin

Hello everyone, I'm trying to compile the ATOM program under cygwin and it seems that I need a fortran-90 compiler, which I don't have. The makefile has a line saying AUX_OBJS= auxf95.o # Change if you don't have a fortran-90 compiler but I'm unable to figure out what to write there. Can any

[SIESTA-L] Basis-set and pseudopotential for Zinc

Dear SIESTEROS, Does anybody have a pseudopotential and basis-set for Zn. I am working on GGA-PBE calculations of ZnO. Best regards, Daniel Prades University of Barcelona

[SIESTA-L] Problem on using OrderN SolutionMethod for MD relaxation

Hi, I'm using SolutionMethod OrderN to run MD relaxation on a system with more than 100 atoms in the unit cell. I always get error in just the first iscf, "iscf = 1". Part of errors are attached below: cgwf: iter = 16 grad =-506.571784 Eb(Ry) = -96.791642 cgwf: iter