[QE-users] DFT-1/2 method
Mohammad Moaddeli
mohammad.moaddeli at gmail.com
Sun Sep 13 14:24:00 CEST 2020
Dear Giuseppe,
A pseudopotential from PSlibrary is applied:
=============================
&input
title='Si',
zed=14.0,
config='[Ne] 3s2 3p2 3d-1',
iswitch=4
dft='PBE'
rel = 1,
/
&test
file_pseudo='Si.pbe-nl-rrkjus_psl.1.0.0.UPF',
file_pseudopw='Si.PBE.0.25.UPF',
configts(1)='3s2 3p2 3d-1',
configts(2)='3s2 3p1.75 3d-1',
rcutv=1.0
/
=============================
SCF input:
=============================
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='silicon',
tstress = .true.
tprnfor = .true.
pseudo_dir = './',
outdir='tmp'
! disk_io = 'none'
/
&system
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc =50.0,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Si 28.086 Si.PBE.0.25.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00
=============================
To the best of my knowledge ONCVPS could not be run using ld1.x, because of
its format.
With best regards,
Mohammad
ShirazU
On Sun, Sep 13, 2020 at 2:59 PM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:
>
> 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
> 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: <giuseppe.mattioli at ism.cnr.it>
>
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