[QE-developers] [QE-GPU] Input is ignored in vc-relax calculation

[Yuvam Bhateja]

Hey,
I am running my vc-relax calculation on google colab through cuda compiled
QE and it is showing error like -
Serial multi-threaded version, running on 1 processor cores Fft bands
division: nmany = 1 Reading input from espresso.opt.in ignored ignored
ignored ignored ignored ignored ignored ignored ignored ignored ignored
ignored ignored ignored ignored
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine card_atomic_positions (2): ATOMIC_SPECIES must be present
before
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ... Warning: ieee_inexact is signaling 1

I tried some other calculations and a relax calc of lesser atoms (23 atoms)
also give same error but scf cal of 2 Si atoms works successfully.

Please, someone, help
Regards Yuvam
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20200529/316e18db/attachment.html>