To whom has experience with epsilon.x,
I calculated the dielectric tensor using epsilon.x and got the output
files described in the eps_man.pdf. the input is:
outdir = '/'
prefix = 'Si'
calculation = 'eps'
/
_grid
smeartype = 'gauss'
intersmear = 0.136d0
Maybe the nonlinear core correction is slowly converging,
especially in Sodium which has s and p semicore electrons
and a very localized (pseudo-)core charge. Just guessing.
P.
On Fri, 2014-09-19 at 14:20 -0400, Joshua Davis wrote:
> I was performing a convergence test for the energy cut-off
On Fri, 2014-09-19 at 17:40 +0200, H. Lee wrote:
> I found that Tkatchenko-Scheffler dispersion corrections work also in
> pw.x run, even though the input file description in QE website says
> that they are implemented only in cp.x.
it's a recent addition
> Is this functionality of
requested to preserve this confidentiality and to advise the sender immediately
of any error in transmission."
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Hi All,
Please can anyone share the crystal structure (..xsf, .cif etc
anything standard) for low and high temperature phases of Cu2Se?
The .cif file I got from the following link, shows that Cu atoms are too close.
http://rruff.geo.arizona.edu/AMS/minerals/Berzelianite
Thanks for your help,
.
H. Lee
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,
>> >forc_conv_thr = 1.0D-4
>> > /
>> >
>> >
>> >
>> >ibrav = 0,
>> >nat = 14,
>> >ntyp = 3,
>> >nosym = .TRUE.,
>> >nspin = 1,
>> >occupations = 'fixed',
>> >
>> >
>>
>> > Joshua D. Davis
>> >
>> > Graduate Assistant
>> > Department of Chemistry
>> > Michigan State University
>> > 578 S. Shaw Lane, room 432
>> >
>> >
>> > East Lansing, MI 48824
>> >
>> >
>> -
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> ___
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>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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;nosym = .TRUE.,
> >nspin = 1,
> >occupations = 'fixed',
> >
> >
>
> > Joshua D. Davis
> >
> > Graduate Assistant
> > Department
On Fri, 2014-09-19 at 22:00 +0900, shuai wrote:
> To whom has experience with epsilon.x
not to me. Anyway, it took me 2' to follow "wmin" and "wmax" in code
PP/src/epsilon.f90: in subroutine "grid_build", you have
! set the energy grid
!
alpha = (wmax - wmin) / REAL(nw, DP)
DO iw = 1,
gt; are not to be disclosed to anyone other than the addressee. Unauthorized
> recipients are requested to preserve this confidentiality and to advise the
> sender immediately of any error in transmission."
>
>
>
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--
Thank you and Best Regards;
*Karim Elgammal*
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On Thu, 2014-09-18 at 20:16 -0400, Juan Manuel Ortiz S?nchez wrote:
> My question is if Quantum Espresso can tell Plumed to perform the
> metadynamics exploration on a Excited Electronic State, rather than on
> the Ground State. From what I saw in the documentation, it seems it
> can't be done,
niversity
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U enabled code as
> well as example shell script for running the pw-gpu?
>
> --
> Thank you and Best Regards;
> *Karim Elgammal*
> *KTH*
>
> *Sweden*
>
>
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Juan Manuel Ortiz S?nchez, Ph. D.
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In general, you cannot, because in presence of spin-orbit coupling the
spherical harmonics are not eigenstates of the atomic Hamiltonian. Therefore
the code projects onto spin-angle functions (see PRB 71, 115106), which are
eigenstates of total angular momentum J=L+S, and of its projections
On Sat, 2014-09-13 at 22:39 +0100, Youssef Aharbil wrote:
> Dear QE Users,
>
>
> I have encountered lot of problems with ibrav = 7, when plotting the
> structure with xcrysden it seems that the atoms aren't at the right
> positions, using "crystal" for ATOMIC_POSITIONS give incorrect atoms
>
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