[SIESTA-L] mpi error : help required

Hi siesta users We are having difficulty with mpi runs for siesta-2.0. We recently imstalled mpich2 and a new version of mpich which is giving us the following errror. siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta:1 -152683.1368 -152352.1585 -152352.1585 1.

[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 run

[SIESTA-L] Error with wavefunction

Dear Siesta Users I am facing a problem while trying to generate the .WfS file (wavefunction).My system size is large 800+ atoms and i am just doing a gamma point calculation. The wavefunctions that i need are 1728and 1729. On running the code i get the following error. line 243: 23665 Segmentat

[SIESTA-L] Require Au pseudopotential

Hi siesta users I am in urgent need of GGA Au pseudopotential which can give a good estimate of the fermi energy of gold 111 surface (~5.00 eV). Thanks regards swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

[SIESTA-L] fermi level

Dear siesta users I am running a spin polarized calculation and get two fermi energies for fermi up and fermi down. How do i calculate the fermi level for a DOS plot. Is it the average of these two levels.. thanks swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-6