Dear QE users,
I have used QE to calculate the Fermi level and vacuum level of a semiconductor.
Now I use the same method to calculate the vacuum level with HSE functional.
(pw.x > pp.x > average.x)
However, a error emerges when pp.x.
output:
Program POST-PROC v.5.3.0 (svn rev. 11974) starts on 29Aug2017 at 15:21:50
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 24 processors
R & G space division: proc/nbgrp/npool/nimage = 24
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 68 27 8 13690 3453 550
Max 69 28 9 13717 3500 565
Sum 1639 649 199 328759 83123 13417
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine exx_n_plane_waves (1):
you must initialize the grid first
Thanks.
Clarence
City University of Hong Kong
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