[QE-users] DFT-1/2 method

[Giuseppe Mattioli]

Dear Mohammad
You are likely using a pseudopotential which does not include atomic  
pseudo-wavefunctions in the UPF file; maybe, as often reported, one of  
the ONCVPS contained in the sg15 database. Thus projwfc.x cannot find  
atomic wavefunctions suitable for performing projections of Kohn-Sham  
orbitals onto.

You should look for PSP files containing the pseudowavefunctions, and  
if you are actually looking for ONCVPS files containing them, you  
should find what you need here:

https://github.com/pipidog/ONCVPSP/tree/master/sg15

HTH
Giuseppe

Quoting Mohammad Moaddeli <mohammad.moaddeli at gmail.com>:

> 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



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>