I followed the DFT and p2y modules on database generation for bulk hBN. I was able to generate the SAVE directory. Then I wanted to give it a try with my system. But I am getting an error while running p2y command in pwscf. save directory and it stopped in the middle. I could not generate the SAVE directory. I use Quantum espresso 7.0 and Yambo 5.0.4 version. Could you please help me to figure out this problem?
Thanks in advance!
Code: Select all
__ __ _______ __ __ _______ _______
| | | || _ || |_| || _ || |
| |_| || |_| || || |_| || _ |
| || || || || | | |
|_ _|| || || _ | | |_| |
| | | _ || ||_|| || |_| || |
|___| |__| |__||_| |_||_______||_______|
<---> DBs path set to : .
<---> detected QE data format : qexsd-hdf5
<---> == PWscf v.6.x generated data (QEXSD-HDF5 fmt) ==
<02s> Header/K-points/Energies... done
<02s> Cell data...
<02s> [WARNING]Two or more crystal structures fit the given cell done
<02s> Atomic data... done
<02s> Symmetries...[SI no]...[I yes]...[-I no]...[TR yes]
<02s> XC functional...Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
<02s> EXX fraction...: 0.000000
<02s> EXX screening...: 0.000000
<02s> K-points mesh... done
<02s> RL vectors...Killed