[Pw_forum] Forces and finite electric fields (via Berry phase)

2007-12-16 Thread um...@democritos.it
Dear Ismail, You are right the ionic term on the atomic forces was missing. At the moment the Berry's phase electric field is supposed to work without using the symmetry of the k-points (option: nosym=.true. ). With the CVS version the options gdir=1 and gdir=2 should work also on parallel machin

[Pw_forum] Forces and finite electric fields (via Berry phase)

2007-12-15 Thread Sohrab Ismail-Beigi
Dear users, I've been experimenting with the addition of external electric fields via the Berry phase method with pw.x --- i.e. the type of electric field turned on by the input flag "lelfield" in conjunction with flags "lberry, gdir, nppstr, nberrcyc, efield". After some hiccups (regardi