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
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) +
.
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
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
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) +
.
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