[QE-users] DFT-1/2 method

Sun Sep 13 16:53:07 CEST 2020

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 for Windows 10

From: Mohammad Moaddeli
Sent: Sunday, September 13, 2020 2:25 PM
To: Quantum ESPRESSO users Forum
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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