the release notes say that Yambo can now start based on hybrid DFT calculations; I assume that works by first performing an SCF calculation
Code: Select all
&SYSTEM
ibrav = 2
celldm(1) = 8.040359168
ntyp = 2
nat = 2
ecutwfc = 60
force_symmorphic=.true.
occupations ='fixed'
input_dft = 'b3lyp'
nbnd = 16
/
This is p2y 4.3.2 rev.134 - MPI -
Code: Select all
<---> DBs path set to .
<---> detected QE data format: qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies... done
<---> Cell data...
<---> [WARNING]Two or more crystal strcutures fit the given cell done
<---> Atomic data... done
<---> Symmetries...[SI yes]...[I yes]...[-I yes]...[TR no]
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine qexsd_read_exx (2):
fmt error
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Abort(2) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 2) - process 0
Thanks in advance for your assistance!
Chris