Dear QE Users,
I have a 3-D allocatable array, A_wedge(3,nbnd,nk_wedge), where the first
element is x,y,z, nbnd is the number of bands and nk_wedge is the number of k
points in the irreducible zone. The array is broadcast across the nodes and I
can print all the elements from mpime=ionode_id. I
Dear Oanh,
Look at your downloaded pseudopotentials. For example, Ta.pbe...means that
is used PBE function of GGA approximations.
Best
Vào 25-10-2016 16:22, "Oanh Nguyen" đã viết:
> Thank you, I am running again.
>
>
> 2016-10-25 16:06 GMT+07:00 Pietro Delugas :
>
>> Dear Oahn
>>
>> Sorry my p
Thank you, I am running again.
2016-10-25 16:06 GMT+07:00 Pietro Delugas :
> Dear Oahn
>
> Sorry my previous answer was maybe a little bit cryptic.
>
> I suggested you to download again the pseudopotentials because in a
> from_scratch scf computation the iotk are used only to read pseudopotentia
Dear Oahn
Sorry my previous answer was maybe a little bit cryptic.
I suggested you to download again the pseudopotentials because in a
from_scratch scf computation the iotk are used only to read
pseudopotential files; the most likely cause of your error is that some
of you pseudo is corrupted
Dear Pietro!
Thank you because of your help. I already download again the
pseudopotentials with the form of them :
Ta.pbe-hgh.UPF
Se.blyp-hgh.UPF
Pd.blyp-sp-hgh.UPF
So, Are they the GGA functional?
There are many the form of psedopotentila. How the way to determine what
the form of them is?
Your si
Dear Oanh
Check that the pseudopotential files that you are using are complete.
Download them again from the QE site.
Anyway 31 atoms and 20 bands, the computation is going to stop soon
pietro
On 25/10/2016 07:15, Oanh Nguyen wrote
Dear users!
I callculated 'scf" for PdxTaSe2 with input fi
