[Pw_forum] Display of forces in a pure scf run

Cristian Degli Esposti Boschi degliesposti at bo.imm.cnr.it
Tue Dec 6 18:38:23 CET 2011


Dear developers,

I have a very basic question, that I had never realized so far and has 
been asked by a students of mine...

If I set to .TRUE. the logical fields tstress and tprnfor in the 
&CONTROL stanza of the pw.x input during a pure scf calculation,
how are the forces on the ions calculated? What do the displayed
values represent if only a scf calculation is performed and
the ionic coordinates are not allowed to change?

Thanks for your time.

-- 
Cristian Degli Esposti Boschi
CNR-IMM, Sezione di Bologna,
via Gobetti, 101, 40129, Bologna, Italia
tel. ++39 051 6399152, fax ++39 051 6399216
degliesposti -AT- bo.imm.cnr.it



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