[QE-users] Error in Calculating Projected DOS using SCAN

[AKHTAR, SAFF E AWAL (PGR)]

Hi,
I am trying to calculate the Projected wavefunction DOS for a 2D system using SCAN functional but every time I am getting an error message as,

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

I have tried with other ONCV pseudopotentials as well but constantly getting this error.

My scf input file is as follows (output is complete giving converged values and Fermi energy) There is no error in this file's output file.

&CONTROL
  calculation='scf'
   prefix='Crdioxide',
   pseudo_dir = '/home/eng/esrtvs/Qe/pseudo'
   outdir='./outdir/'
/
&SYSTEM
  ecutwfc =   48
  ibrav = 0
!celldm(1)=5.477
!celldm(2)=5.477
!celldm(3)=34.562
  nat = 3
  nspin = 2
  ntyp = 2
input_dft = 'scan'
 occupations = "smearing" , smearing = "gaussian", degauss= 0.002
  starting_magnetization(1) =   3.5714285714d-01
  starting_magnetization(2) =   1.0000000000d-01
/
&ELECTRONS
  conv_thr =   1.0d-09
/
ATOMIC_SPECIES
Cr     51.99     Cr_ONCV_PBE_FR-1.0.upf
O      15.99940  O_ONCV_PBE_FR-1.0.upf
ATOMIC_POSITIONS (crystal)
Cr    0.000000000         0.000000000         0.500000000
O     0.666666985         0.333332986         0.555130005
O     0.333332986         0.666666985         0.444869995
K_POINTS automatic
12 12 1 0 0 0
CELL_PARAMETERS angstrom
        2.8984100819         0.0000000000         0.0000000000
       -1.4492050409         2.5100967615         0.0000000000
        0.0000000000         0.0000000000         18.28964996

Below is my projwfc.in file

&PROJWFC
prefix='Crdioxide',
outdir='./outdir/'
filpdos='dos.dat',
emin=-3.0,
emax=3.0/
/

Can someone please guide me in this regard?


best regards
Saff E Awal Akhtar



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250101/265fb975/attachment.html>