Dear Paolo, many thanks for your reply. There is still an unexplained
problem when I execute your file on our cluster ; it returns " Input
ibrav not compatible with space group number ". The only obvious
difference is the version number (6.0 vs 6.1), but I cannot see any
entry that would apply to t
On Fri, Apr 21, 2017 at 12:36 AM, Narendranath Ghosh
wrote:
> iteration # 81 ecut=30.00 Ry beta=0.70
>[...]
> total energy =2098.58547221 Ry
this value is clearly absurd, very likely as a consequence of a wrong
structure. Please check your structure with xcr
Dear allI would be very grateful if you could let me know of possible capabilities inquantum espresso to compute chiroptical properties of periodic systemsThe literature seems to indicate:- Prof Agnes Szabados' group has done some implementation of raman optical activity?- the existence of a packa
Dear all!
I am currently trying to optimizing a Pb180Se180 cluster using QE.
But after 83 iterations it didn’t get converged.
*Input *
calculation='relax',
outdir='/staging/op/NAREN_USC/PbSe_360_FINAL_based_Pb68Se68/OUTPUT',
prefix='PbSe-360',
pseudo_dir='/staging/op/NAREN_USC/PbSe
Sorry for possibile double postings about the positions below.
---
Cristian Degli Esposti Boschi
CNR-IMM, Sezione di Bologna,
via Gobetti, 101, 40129, Bologna, Italia
tel. ++39 051 6399152, fax ++39 051 6399216
email: degliesposti -AT- bo.imm.cnr.it
web: www.bo.imm.cnr.it/unit/users/degliesposti
You cannot set a different "ibrav" from what the code expects for a
given space group. If you want a structure with unique axis "b"
(ibrav=-12), set uniqueb=.true.; otherwise, you must use ibrav=12.
Both structures (which are not the same, though) have 4 symmetry
operations
Paolo
On Thu, Apr 20,
Oh wow, that was embarrassing! sorry for the silly question.
However, now I get another error, which I hope is not as silly
Error in routine diropn (10):
error opening /scratch/mbdssdr5/QE/Dy_III-Cl_O/Dy_III.wfc5
Cheers
Dr. Daniel Reta,
Post-doctoral Research
pseudo_dir is not an input variable of the phonon code, IIRC. Paolo
Il 20/apr/2017 11:36 AM, "Daniel Reta" ha
scritto:
> Dear all,
>
> I am trying to run a phonon calculation at the gamma point. This is my
> input
>
> &inputph
> prefix='Dy_III',
> pseudo_dir='CurDir',
> outdir='Scrat
Dear all,
I am trying to run a phonon calculation at the gamma point. This is my input
&inputph
prefix='Dy_III',
pseudo_dir='CurDir',
outdir='Scratch',
epsil=.true.,
fildyn='dyn.G',
tr2_ph=1.0d-14
/
0.0 0.0 0.0
where CurDir and Scratch are defined in the same manner as in
I guess the former, the unit-cell volume, since it is the only
well-defined volume.
Paolo
On Thu, Apr 20, 2017 at 6:30 AM, Andrey Chibisov
wrote:
> Dear Colleagues,
> I want to calculate the dielectric properties of the SiO2 surface. I used the
> PW / example10. However, for the SiO2 ((101) sur
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