Dear Xue,
I believe the problem is in the O.pbe-van_gipaw.UPF file format.
In fact, this section:
1
should be added between the "" and the
"" tags in the pseudopotential file.
HTH.
Davide
On 05/09/2013 06:19 AM, Yong Xue wrote:
>
> Dear All
> I am a new user for qe. Since my case
Dear Xue Yong,
GIPAW calculations require some PAW information to be read from the
pseudopotentials.
I guess your problem originates from the fact that pseudopotentials
you use do not have this information.
When the code cannot find this info in the pseudopotential file, it
looks for other
Dear All
I am a new user for qe. Since my case study will only take a look at into O
elment while it contains other element which don't have a gipaw pseudo in
QE. Then I tried to start the calculation for ethonal with by using
C.pbe-n-kjpaw_psl.0.1.upf, H.pbe-kjpaw.upf and O.pbe-van_gipaw.upf.
