[Pw_forum] Precision of QE Output

[Jess Wellendorff]

Dear Wilbert

You should not need to edit the QE source code to use the VNL gui. An 
update to the VNL espresso plugin is on its way. All you should need to 
do is to make sure to specify fractional k-points with sufficient 
accuracy in your QE input files. As an example, the graphene K-point at 
(1/3, 1/3, 0) should be specified as

   0.33333333 0.33333333 0.0 30

and not just

   0.33 0.33 0.0 30

which in the QE output (which VNL reads) would end up something like

   0.330000 0.330000 0.000000

which is clearly not exactly the K-point.

BR, Jess

-- 
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3, Postbox 4
2100 Copenhagen, Denmark
Web:   www.quantumwise.com
Email: jess.wellendorff at quantumwise.com
Tel:   +45 69901888
--

On 05/08/2017 01:19 PM, Paolo Giannozzi wrote:
> On Mon, May 8, 2017 at 12:58 PM, Wilbert James Futalan
> <wilbert.james.futalan at gmail.com> wrote:
>
>> Is it possible to manually change the precision of QE output to 10-8?
> routine PW/src/print_ks_energies.f90, formats 9020 and 9021, likely
>
> Paolo
>