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Hi, </div>
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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, </div>
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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Error in routine projwave (1):</div>
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Cannot project on zero atomic wavefunctions!</div>
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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I have tried with other ONCV pseudopotentials as well but constantly getting this error. </div>
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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.</div>
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&CONTROL</div>
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calculation='scf'</div>
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prefix='Crdioxide',</div>
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pseudo_dir = '/home/eng/esrtvs/Qe/pseudo'</div>
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outdir='./outdir/'</div>
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&SYSTEM</div>
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ecutwfc = 48</div>
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ibrav = 0</div>
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!celldm(1)=5.477</div>
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!celldm(2)=5.477</div>
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!celldm(3)=34.562</div>
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nat = 3</div>
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nspin = 2</div>
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ntyp = 2</div>
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input_dft = 'scan'</div>
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occupations = "smearing" , smearing = "gaussian", degauss= 0.002</div>
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starting_magnetization(1) = 3.5714285714d-01</div>
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starting_magnetization(2) = 1.0000000000d-01</div>
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&ELECTRONS</div>
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conv_thr = 1.0d-09</div>
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ATOMIC_SPECIES</div>
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Cr 51.99 Cr_ONCV_PBE_FR-1.0.upf</div>
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O 15.99940 O_ONCV_PBE_FR-1.0.upf</div>
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ATOMIC_POSITIONS (crystal)</div>
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Cr 0.000000000 0.000000000 0.500000000</div>
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O 0.666666985 0.333332986 0.555130005</div>
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O 0.333332986 0.666666985 0.444869995</div>
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K_POINTS automatic</div>
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12 12 1 0 0 0</div>
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CELL_PARAMETERS angstrom</div>
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2.8984100819 0.0000000000 0.0000000000</div>
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-1.4492050409 2.5100967615 0.0000000000</div>
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0.0000000000 0.0000000000 18.28964996</div>
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Below is my projwfc.in file </div>
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&PROJWFC</div>
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prefix='Crdioxide',</div>
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outdir='./outdir/'</div>
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filpdos='dos.dat',</div>
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emin=-3.0,</div>
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emax=3.0/</div>
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Can someone please guide me in this regard?</div>
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best regards </div>
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Saff E Awal Akhtar</div>
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