hi yashumimi; try to specify two decimal places. eg : %block ProjectedDensityOfStates -10.00 5.00 0.05 200 eV %endblock ProjectedDensityOfStates hope this can help, Slimane
De : Michael Shin <[email protected]> À : [email protected] Envoyé le : Samedi 25 Juin 2011 9h13 Objet : Re: [SIESTA-L] PDOS problem Dear Siesters, I am also getting a problem related to PDOS. When I use %block ProjectedDensityOfStates -10.0 5.0 0.05 200 eV %endblock ProjectedDensityOfStates I always get the PDOS file. It only has the Energy (eV), but there is no PDOS. I am using siesta-3.0-rc2. Is this problem related to WriteXML F if I use WriteXML T, then I get the error message and calculations stop. Does it has any relation with PDOS. or is it a bug in siesta-3.0-rc2. I wish you will help me. --- On Fri, 6/24/11, yashumimi <[email protected]> wrote: >From: yashumimi <[email protected]> >Subject: [SIESTA-L] PDOS problem >To: "siesta-l" <[email protected]> >Date: Friday, June 24, 2011, 11:05 PM > > >what i set as follow: >%block ProjectedDensityOfStates >-10.0 0.0 0.05 200 eV >%endblock ProjectedDensityOfStates > > >and I get: >in *.PDOS : >n=" 2" >l=" 2" >m=" -2" >z=" 1" > >2d orbit? >could u give some advice to explan it . >
