Hi
Charge density and ELF is most preferable to describe the bonding nature
and electron sharing between the atoms. From the PDOS, if the electronic
states of the atoms are energetically as well as spatially degenerate,
there might be possibility of covalent interactions between those atoms.
Bond
I will be very thankful for any thoughts on this issue.
Also if you know QE experts please kindly redirect the message.
> On Nov 26, 2018, at 6:05 PM, Aleksandra Oranskaia
> wrote:
>
> Hello dear users and developers of QE,
>
> I am trying to calculate phonons using very good structure
Hello dear users and developers of QE,
I am trying to calculate phonons using very good structure (tightly optimized,
matching the experimental one, etc), but whatever I do the result is:
%%
Error in routine
I think there is a typo
lelfield = .TURE. ,
for your convergence issue: run a calc without electric field first, then
restart by reading the charge density from file(startingpot='file') with
field turn on at a small value (you can play that game several times and
increase the value gradually)!
But I'm not sure *PW/tools/cell2ibrav.f90*
I tried to recompile with and without adding *PW/tools/cell2ibrav.f90*
Hello,
do not include that file at all, it's an external tool that's not used
here. Just apply the two-line patch to move_ions.f90
cheers
--
Lorenzo Paulatto - Paris
