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 <[email protected]>:
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
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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