[QE-users] DFT-1/2 method

[Mohammad Moaddeli]

Dear all,

I am trying to run pdos for Si based on the dft-1/2 method implemented by
Leonardo Matheus Marion Jorge. However, the following warning in the scf
run is appeared:

==================================
     Program PWSCF v.6.6 starts on 13Sep2020 at 11:33:39

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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     1 processors

     MPI processes distributed on     1 nodes
     Fft bands division:     nmany     =       1
     Reading input from scf_si.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     WARNING: atomic wfc #  1 for atom typeSi has zero norm
     WARNING: atomic wfc #  2 for atom typeSi has zero norm
     WARNING: atomic wfc #  3 for atom typeSi has zero norm

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a serial algorithm will be used
.
.
.
==================================




Therefore pdos could not be computed:




==================================
     Program PROJWFC v.6.6 starts on 13Sep2020 at 11:33:50

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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     1 processors

     MPI processes distributed on     1 nodes
     Fft bands division:     nmany     =       1

     Reading xml data from directory:

     tmp/silicon.save/
     WARNING: atomic wfc #  1 for atom typeSi has zero norm
     WARNING: atomic wfc #  2 for atom typeSi has zero norm
     WARNING: atomic wfc #  3 for atom typeSi has zero norm

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         721     721    211                12627    12627    1989


     Gaussian broadening (read from input): ngauss,degauss=   1    0.010000


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine projwave (1):
     Cannot project on zero atomic wavefunctions!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
==================================

Is it a limitation in the DFT-1/2 method?

Best regards,

Mohammad

Department of Materials Science and Engineering, School of Engineering,
Shiraz University
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