[Pw_forum] Problem with PP in version 6.0

2017-03-20 Thread gangotri dey 
Dear all,

I think there is a problem with version 6.0 in the section PP for cube file
generation. Does anyone face the same problem?


*Thank you*

*Gangotri Dey*
Postdoctoral Associate
Rutgers University New Brunswick
Chemistry and Chemical Biology
174 Frelinghuysen Road, Piscataway, NJ 08854
Phone: +16092162254
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[Pw_forum] fully-relativistic electron-phonon calculations with ph.x

2017-03-20 Thread Sylwia Golab 
Dear all,

I wrote a message here a few days ago, but I didn't get reply, so I would like 
to ask again...

Is it possible to calculate fully-relativistic (with spin-orbit coupling) 
electron-phonon interactions with ph.x?

I have doubts, because in phonon.f90 file (I've attached piece of this file 
below) there is an information that electron-phonon calculations in 
fully-relativistic case are not implemented. On the other hand, when I tried to 
calculate electron-phonon interactions in Pb with SOC, I didn't get any 
error/warning.

Thanks in advance,
Sylwia


 !
  ! ... This is the main driver of the phonon code.
  ! ... It reads all the quantities calculated by pwscf, it
  ! ... checks if some recover file is present and determines
  ! ... which calculation needs to be done. Finally, it calls do_phonon
  ! ... that does the loop over the q points.
  ! ... Presently implemented:
  ! ... dynamical matrix (q/=0)   NC [4], US [4], PAW [4]
  ! ... dynamical matrix (q=0)NC [5], US [5], PAW [4]
  ! ... dielectric constant   NC [5], US [5], PAW [3]
  ! ... born effective chargesNC [5], US [5], PAW [3]
  ! ... polarizability (iu)   NC [2], US [2]
  ! ... electron-phonon   NC [3], US [3]
  ! ... electro-optic NC [1]
  ! ... raman tensor  NC [1]
  !
  ! NC = norm conserving pseudopotentials
  ! US = ultrasoft pseudopotentials
  ! PAW = projector augmented-wave
  ! [1] LDA, 
  ! [2] [1] + GGA, 
  ! [3] [2] + LSDA/sGGA, 
  ! [4] [3] + Spin-orbit/nonmagnetic,
  ! [5] [4] + Spin-orbit/magnetic (experimental when available)

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[Pw_forum] About OCCUPATIONS options in relax calculations

2017-03-20 Thread Phanikumar Pentyala 
Dear QE users

I am working on finding properties of cerium oxide (ceo2). My doubt was
while doing relax calculations for oxides what options I have to give for
OCCUPATIONS?

Is it correct giving 'SMEARING' option for oxides ?  (in instruction manual
it mentioned only for metal)

Thank you in advance, your support more valuable to me



Regards
Phanikumar Pentyala
Research Scholar,
IIT Kharagpur
India
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