Not sure why but the two attached files did not appear to attach properly.
Here they are as text instead.
fd_ef.x input:
&inputfd
prefix='_test'
de_eps=0.001
npol_eps=2
/
DIELECTRIC_TENSOR
-1.300688044469352e-07 -5.025345268956680e-07 4.814153579958187e-07 !
0.000 0.000 0.000 ! 0
-
Robert,
Lorenzo is correct in that it's reasonably expensive to do it with fd_ef.x.
I'm attaching two files:
1.) fd_ef.x input
2.) An scf file for one of the polarization directions needed.
The seven directions and their order are mentioned in the fd_ef.x input
Depending on the symmetry of your
Dear Lorenzo,
Thanks for your reply.
Which version would that be? I was looking at the source code in qe-6.2.1
tonight and found in phq_readin.f90 on line 666 the following:
IF (ts_vdw) CALL errore('phq_readin',&
'The phonon code with TS-VdW is not yet available',1)
Can ph.x handle TS vd
Thank you Sir.
Gautam
GAUTAM GADDEMANE
DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
UNIVERSITY OF TEXAS AT DALLAS
On Sun, Feb 25, 2018 at 2:44 AM, Lorenzo Paulatto wrote:
> > Is it something I am assuming wrong ?
>
> Dear Gautam,
> if you treat the material as a metal (i.e. if you set a sm
On 02/25/2018 07:58 PM, Robert Wexler wrote:
> force constants. Since ph.x, to the best of my knowledge, cannot handle
> vdW corrections,
> ... QE version 5.1.
The current version ph.x can handle vdW corrections with no problems,
but you'll have to upgrade, because v5.1 is very old.
To get
Dear experts,
Does anybody have an idea how to collect the dvscf files after splitting
the phonon jobs in different machines for different
representations/q-points using QE? The dynmat and patterns files can be
collected as described in the examples, but not the dvscf one. I need a
single dvscf fi
Dear QE community,
I want to calculate the phonons at Gamma and dielectric tensor for a
molecular solid. Because the system is molecular, I need to use dispersion
corrections, preferably TS, to get the correct structure and force
constants. Since ph.x, to the best of my knowledge, cannot handle vd
This is the line where the error occurs:
if(lpaw) qvanl(1:grid%mesh,:,:,:) = pawsetup%augfun(1:grid%mesh,:,:,:)
Are you sure the LDA+1/2 method is implemented for PAW? maybe it isn't. Try
first with norm-conserving, then with ultrasoft PP's
Paolo
On Sun, Feb 25, 2018 at 5:38 PM, BENYAHIA NEZ
Yes the original example of Si works, but the si.lda.0.5.out display at the
end of the file this message:
Message from routine write_upf_v2::write_inputfile:
input file not open
i'am using the qe6.2 version of quantum espresso. Thanks for your reply.
De
Dear Sir,
I want to calculate optical properties of a semiconductor. I have no past
experience of calculating optical properties. So, *I am doing some test on
silicon crystal*. But it seems as if my results are not very accurate. I
need some technical computational details about parameters (in the
> Is it something I am assuming wrong ?
Dear Gautam,
if you treat the material as a metal (i.e. if you set a smearing) than
some conduction bands will be included in the calculation. Kind regards
> Kindly let me know.
>
> thank you
> Gautam
>
>
>
> __
You can use cell_parameters together with A or celldm(1).
On Sat, Feb 24, 2018 at 8:53 PM, Manu Hegde wrote:
> Hi,
> I do not know much about your system but looking quickly into the crystal
> structure there is something that might be causing problem. Looks like you
> have set ibrav=0, in that
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