Dear Efi Dwi Indari,
Please try providing some value for 'degauss':
+--------------------------------------------------------------------
Variable: degauss
Type: REAL
Default: 0.D0 Ry
Description: value of the gaussian spreading (Ry) for brillouin-zone
integration in metals.
+--------------------------------------------------------------------
In addition you indeed seem to have an odd number of electrons, thus maybe
you want to specify the total charge of your system, or a spin
polarisation. Well, it depends on what you want to simulate.
Greetings from Montrouge,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sat, 24 Oct 2015, efi dwi indari wrote:
Dear all,
I have a system of CH3NH3PbI3 and I'd like to calculate its electronic
structure. The first idea is to define the optimum lattice parameter of the
organic molecules to have no interaction among them. In the whole structure
of CH3NH3PbI3, the organic molecule is located at the center of the crystal.
Thus, for first trial, I positioned the organic molecule at the center of
the molecule and defined ibrav=1 for the molecule as suggested by tools menu
in x-crysden.
Even so, I am more confident to put the organic molecule at (0,0,0)
coordinate if I want to set ibrav=1. To ensure that, I calculated those two
kinds of atomic positions.
However, from both calculation, I got the same error messages:
charge is wrong; smearing is needed.
From the system that I am assessing, the CH3NH3 has +1 charge. That is why,
I think, QE thinks that the system is a metal. Since I didn't find any
reference about the smearing type, I tried all smearing types provided but I
got the same error.
Below attached are the input and output file (MA_231015a.scf.in (and out)
are for the centered organic molecule, and MA_241015b.scf.in (and out) are
for the one positioned at (0,0,0) coordinates.
Thank you in advance.
Best Regards,
Efi Dwi Indari
Institut Teknologi Bandung
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