Dear all
Where(which output) can i find the hamiltonian matrix
?
for solving kohn -sham equation,by which method are
used to obtain V (electron-ion)?
thanks
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Dear Kesong,
> i. I tested the epsilon.x, and it could read the outputfile by PWSCF3.2.
> However, it can't read the save file by PW3.0. Is that true?
this is correct,
the format of the restart file used to change rapidly from one version to
another... since espresso-3.2 it is instead inde
uhan University,430072,Hubei Province,China
E-mail:oulihui666 at 126.com
==
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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
