Forgot to mention that I used Quantum Espresso 6.6.
Il giorno sab 26 set 2020 alle ore 00:23 Carlo Nervi
ha scritto:
>
> Dear QE developers,
> I have a problem with ibrav -13.
> The volume compute at first is too small from what it should be from a cif
> file and differs if I run with ibrav=0
>
I think that the cif file and ibrav=0 case refer to the "conventional"
cell, while the ibrav=-13 case is for the "primitive" cell. The former has
twice the number of atoms of the latter, in addition to twice the volume.
Using the information on the space group number and Wyckoff positions
Dear QE developers,
I have a problem with ibrav -13.
The volume compute at first is too small from what it should be from a cif
file and differs if I run with ibrav=0
Attached please find the cif file, the input with ibrav=-13 and with ibrav=0
With ibrav=-13 the first volume is computed as
You are right, I exchanged "old" and "now"
Paolo
On Mon, Jun 1, 2020 at 10:09 AM S S R R Perumal
wrote:
> Hi,
> What I see from the pw documentation that
>
> https://www.quantum-espresso.org/Doc/INPUT_PW.html
>
> that for ibrav -13 options definition of the cell matrix is defined with
>
Hi,
What I see from the pw documentation that
https://www.quantum-espresso.org/Doc/INPUT_PW.html
that for ibrav -13 options definition of the cell matrix is defined with
respect to old version as
"v1(old) = v2(now), v2(old) = -v1(now)"
but by comparing the output from version 6.5 and 6.3
