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
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