[SIESTA-L] wavefunction error

Dear Siesta Users I am facing a problem while trying to generate the wavefunction .WfS file .My system size is large and contains 896 atoms and i am just doing a gamma point calculation. The wavefunctions that i need are the HOMO and the LUMO which happen to be 1728 and 1729 for the system. On

[SIESTA-L] Pseudos from ABINIT

Hello everyone, I recall reading something about the fact that the pseudos from the ABINIT database could somehow be used with SIESTA, but I can't find that bit now. Is it just false memory, or is it really possible to do that? I also found out that both codes can read pseudos in XML format, but

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

Right now I'm trying to deal with the same problem using another order-N code, OpenMX. It does not have many advantages over SIESTA (and in fact, has certain strong disadvantages), but it has that Kerker density mixing scheme in the SCF which allows (in theory) to deal with zero-gap systems. The

Re: [SIESTA-L] WrieWaveFunctions

On Wed, 29 Nov 2006, Cherry Y. Yates wrote: | I was using siesta to get wavefunctions. From the | manu, if WriteWaveFunctions is .false., it will | generate a .WFS file, which can be read by the utility | READWFS, but I can not find this file. If | WriteWaveFunctions is .true., it will write |

Re: [SIESTA-L] WrieWaveFunctions

Hello Cherry. Cherry Y. Yates wrote: I was using siesta to get wavefunctions. From the manu, if WriteWaveFunctions is .false., it will generate a .WFS file, which can be read by the utility READWFS, but I can not find this file. WriteWaveFunctions .false. (which is the default value for such

[SIESTA-L] WrieWaveFunctions

Dear Siesta developers, I was using siesta to get wavefunctions. From the manu, if WriteWaveFunctions is .false., it will generate a .WFS file, which can be read by the utility READWFS, but I can not find this file. If WriteWaveFunctions is .true., it will write eigenvectors in the main output