Hello everybody, I have a problem concerning the wavefunction plotting with denchar.
I ask siesta to write the wavefunction of the top valence band and the lower conduction band at the gamma point. When I convert them with denchar, I find that the cube file generated for the top valence band is always empty. The positions are printed, as well as the volumetric data for all the points I asked for, but the value is zero. I have tried with five different structures (calcium and aluminium silicates, insulators) and the problem is always the same. I have though that maybe value I take as the top valence band in systemlabel.EIG corresponds to the fermi level energy and is not the eigenvalue of a band. Therefore, the last occupied band would be the previous one. Is this correct? Thank you in advance. ____________________________ Hegoi Manzano Moro e-mail: hmanz...@labein.es Tel: 94 607 3300 ext. 2774 Fax: +34-946073349 Nanomaterials on construction , NANOC. LABEIN-TECNALIA C/ Geldo, edif 700 Parque Tecnológico de Bizkaia 48160 Derio, Bizkaia --------------------------------------------------------------------------------------------------------------------------------------------------------------------- Imprime sólo lo imprescindible, recuerda tu compromiso con el MEDIO AMBIENTE // Behar beharrezkoa baino ez imprimatu, gogoratu zure INGURUGIROArekiko konpromezua // Before printing think about the ENVIRONMENT --------------------------------------------------------------------------------------------------------------------------------------------------------------------- Este mensaje se dirige exclusivamente a su destinatario y puede contener información privilegiada o confidencial. Si no es vd. el destinatario indicado, queda notificado de que la utilización, divulgación y/o copia sin autorización está prohibida en virtud de la legislación vigente. Si ha recibido este mensaje por error, le rogamos que nos lo comunique inmediatamente por esta misma vía y proceda a su destrucción. Mezu honek eta erantsita dituen agiriek (baldin baditu) isilpeko informazioa izan dezakete. Hori dela eta, hutsegite baten ondorioz jasotzen duenak jakin beza bertan dagoen informazioa ezkutukoa dela eta legeak galarazi egiten duela berori baimenik gabe erabiltzea. This message is intended exclusively for its addressee and may contain information that is CONFIDENTIAL and protected by professional privilege. If you are not the intended recipient you are hereby notified that any dissemination, copy or disclosure of this communication is strictly prohibited by law. If this message has been received in error, please immediately notify us via e-mail and delete it. ---------------------------------------------------------------------------------------------------------------------------------------------------------------------
