[Pw_forum] How can I get the vacuum level with HSE functional

[LEUNG Clarence]

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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