[QE-users] DFT-1/2 method

Mohammad Moaddeli mohammad.moaddeli at gmail.com
Mon Sep 14 22:24:25 CEST 2020


Dear Pietro,

Thank you for technical advice.
Should I copy the non-zero PP_PSWFC from the original file before running
SCF?

Replacing the pseudo file name in data-file-schema.xml before running
projwfc.x results in:

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

Best,

Mohammad

On Sun, Sep 13, 2020 at 7:23 PM Pietro Delugas <pdelugas at sissa.it> wrote:

>
>
> Hello
>
>
>
> Try to copy the PP_PSWFC from the original file 'Si.pbe-nl-rrkjus_psl.1.0.0.UPF'
> replacing the all 0s one contained in Si.PBE.0.25.UPF.
>
>
>
> Other thing you can do is to replace the pseudo file name in
> data-file-schema.xml before running projwfc.x.
>
>
>
> Hope it helps
>
> Greetings – Pietro
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
> *From: *Mohammad Moaddeli <mohammad.moaddeli at gmail.com>
> *Sent: *Sunday, September 13, 2020 2:25 PM
> *To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject: *Re: [QE-users] DFT-1/2 method
>
>
>
> 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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