Show Posts
1
General Questions and Answers / VNL as Quantum Espresso frontend
« on: January 9, 2016, 07:01 »
Hello
I am trying to use VNL as the frontend to Quantum Espresso. It works fine with the cubic lattices . I successfully reproduced tutorial results on silicon. I did a whole new work with GaAs. I did the same with zincblende CdSe. Unfortunately my experience with wurtzite CdSe failed. The lattice is hexagonal and ibrav=4 for this case while for the all previous was ibrav=2. The Quantum Espresso analyze the inputs but I cannot do the Grid operations with scf output or plolt the bandstructure afte band calculation of QE. The Grid operations pops up an error screen that cannot map (30,30) array into (30,48) array and the bandstructure is completely black.
Am I should change some setting to recover the issue or this VNL feature is not yet complete to cover the hexagonal latticess?
Sincerely Yours
Parham
I am trying to use VNL as the frontend to Quantum Espresso. It works fine with the cubic lattices . I successfully reproduced tutorial results on silicon. I did a whole new work with GaAs. I did the same with zincblende CdSe. Unfortunately my experience with wurtzite CdSe failed. The lattice is hexagonal and ibrav=4 for this case while for the all previous was ibrav=2. The Quantum Espresso analyze the inputs but I cannot do the Grid operations with scf output or plolt the bandstructure afte band calculation of QE. The Grid operations pops up an error screen that cannot map (30,30) array into (30,48) array and the bandstructure is completely black.
Am I should change some setting to recover the issue or this VNL feature is not yet complete to cover the hexagonal latticess?
Sincerely Yours
Parham