Dear Orlin:
If you want the planar or macroscopic average
of the total potential, just edit the file macroave.f
and change the last line in
C Reading charge density from a file -----------------------------------
IF ( SIESTA ) THEN
IF (POTENTIAL) THEN
FNAMERHO = PASTE(SNAME,'.VH')
into
FNAMERHO = PASTE(SNAME,'.VT')
Then, recompile the code and run it,
setting up the second variable in
the file macroave.in to "Potential".
Hope this helps,
Javier
Hi,
I will appreciate if some body let's me know if other than VH
potetentials and also charge densities can be calculated by Macroave
out of Siesta results. At the moment it reads only VH, but I was
thinking of changing VT to VH. Will it work?
Best regards,
Orlin
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Javier Junquera
Ciencias de la Tierra y Fisica de la Materia Condensada (CITIMAC)
Avenida de Los Castros s/n
Facultad de Ciencias
Universidad de Cantabria
E-39005 Santander, Cantabria
Spain
e-mail: [EMAIL PROTECTED]
Tel: (+34) 942 20 15 16
Fax: (+34) 942 20 14 02
