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Hi everyone,</div>
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I am using QE-V.7.1 and performing scf and bands calculation on h-BN.</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
I was able to run the scf step successfully, but when I run the bands calculations, I get the following error message:</div>
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Atomic positions and unit cell read from directory:
<div> ./bn.save/</div>
<div> Message from routine qexsd_readschema :</div>
<div> xml data file ./bn.save/data-file-schema.xml not found</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine read_conf_from_file (1):</div>
<div> fatal error reading xml file</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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Here is my input file:</div>
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&control
<div> prefix = 'bn'</div>
<div> calculation = 'bands'</div>
<div> restart_mode = 'from_scratch'</div>
<div> wf_collect = .true.</div>
<div> tstress = .false.</div>
<div> tprnfor = .false.</div>
<div> outdir = './'</div>
<div> wfcdir = './'</div>
<div> pseudo_dir = './'</div>
<div>/</div>
<div>&system</div>
<div> ibrav = 0</div>
<div> celldm(1) = 4.732</div>
<div> nat = 2</div>
<div> ntyp = 2</div>
<div> ecutwfc = 45.0</div>
<div> nbnd = 100</div>
<div>/</div>
<div>&electrons</div>
<div> electron_maxstep = 100</div>
<div> conv_thr = 1.0d-10</div>
<div> mixing_mode = 'plain'</div>
<div> mixing_beta = 0.7</div>
<div> mixing_ndim = 8</div>
<div> diagonalization = 'david'</div>
<div> diago_david_ndim = 4</div>
<div> diago_full_acc = .true.</div>
<div>/</div>
<div>CELL_PARAMETERS</div>
<div> 0.500000000 -0.866025404 0.000000000</div>
<div> 0.500000000 0.866025404 0.000000000</div>
<div> 0.000000000 0.000000000 4.000000000</div>
<div>ATOMIC_SPECIES</div>
<div> B 11.0000 B.UPF</div>
<div> N 14.0000 N.UPF</div>
<div>ATOMIC_POSITIONS crystal</div>
<div>N 0.333333300 0.666666700 0.500000000</div>
<div>B 0.666666700 0.333333300 0.500000000</div>
<div>K_POINTS crystal</div>
<div># Copy list of k-points from kgrid.out hereK_POINTS crystal</div>
<div> 109</div>
<div> 0.000000000 0.000000000 0.000000000 1.0</div>
<div> 0.000000000 0.041666667 0.000000000 3.0</div>
<div> 0.000000000 0.083333333 0.000000000 3.0</div>
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Please help.</div>
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Best,</div>
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Eesha</div>
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