[SIESTA-L] bug in PDOS

2008-02-28 Thread David Strubbe
Hello developers, There is a bug in the way SIESTA reads the ProjectedDensityOfStates block which can cause the number of energy points to be read incorrectly. The energy range and broadening are read as the first three values on the line, but the number of energy points is read as the first inte

[SIESTA-L] Bug in PDOS ?

2006-12-11 Thread Simon Dubois
Dear Siesta users, I am interested in the way the PDOS is calculated in Siesta. So, I have red the pdosk subroutine, and two questions arised about the following lines of code: do juo = 1, nuotot pipj1 = psi(1,iuo,iband) * psi(1,juo,iband) + .

Re: [SIESTA-L] bug in PDOS

2008-02-29 Thread Eduardo Anglada
Dear David and Yurko Many thanks for your bug report! Regards, Eduardo On 28/02/2008, at 16:26, Yurko Natanzon wrote: Dear David, Thank you very much for your report. I also confirm this bug for SIESTA 2.0. SIESTA didn't calculate DOS and PDOS when I used standard input from the manual, but wi

Re: [SIESTA-L] bug in PDOS

2008-02-28 Thread Yurko Natanzon
Dear David, Thank you very much for your report. I also confirm this bug for SIESTA 2.0. SIESTA didn't calculate DOS and PDOS when I used standard input from the manual, but with energies as integers: %block ProjectedDensityOfStates -20 10 0.200 500 eV %endblock ProjectedDensityOfState

Re: [SIESTA-L] Bug in PDOS ?

2006-12-29 Thread Javier Junquera
Dear Simon: I am interested in the way the PDOS is calculated in Siesta. So, I have red the pdosk subroutine, and two questions arised about the following lines of code: do juo = 1, nuotot pipj1 = psi(1,iuo,iband) * psi(1,juo,iband) + .