Dear all,

I am trying a periodic BAND calculation on a 64 atoms supercell of MgO. It
aborts inmediatly (POINTS section) with a message

                             W O R K S P A C E I N S U F F I C I E N T
 NEEDED 72959
 AVAILABLE 39360

I am using a computer where I have 3 Gb of quota. Can some tell me what are
the units for the memory space used by BAND? Must I to increase my quota?
I too would like to know the experience with BAND from some user. Is it
appropiate for supercell calculations? Are the basis sets included with
BAND good enough?
Any information about it will be wellcome.
Thanks in advance,

Antonio Aramburu
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Antonio Aramburu-Zabala
Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada
Facultad de Ciencias
Universidad de Cantabria
Avenida de los Castros s/n
39005 Santander (Spain)

Phone: 34 - 942 201507
Fax: 34 - 942 201402
e-mail: aramburu_at_materiales.unican.es
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Received on 2001-10-26 12:52:31