[Pw_forum] vc-md question

Miguel Martinez wmbmacam at lg.ehu.es
Tue Jan 31 10:49:54 CET 2006


Hi all,

This is from Doc/INOUT_PW
....
press          REAL ( default = 0.D0 )
                target pressure [KBar] in a variable-cell md simulation
....

But, as Paolo suggested, vc-relax does work for finite pressures. 
Additionally, the system doesn't oscillate undamped. However, I found 
INPUT_PW a bit misleading. If this part of the code isn't removed, could 
the readme be changed to reflect that both vc-relax and vc-md support 
finite-pressure?

Thanks again for your help,

Miguel

-- 
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Miguel Martínez Canales
Dto. Física de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnología
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
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