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<div dir="ltr">Hi all,
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<div>I am a new user to QE and I have set out to do some band structure calculations on transition metal dichalcogenides (TMDCs). However, because I'm new to QE, I want to start out with some basic calculations to get my feet wet so I can work up to the more-challenging
TMDC calculations. So, I've attempted to try scf and bands calculations for Silicon. I can get the Si scf calculation to converge, however, when I try the bands calculation I get the following error message:</div>
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<div> Error in routine pw_readfile (1):</div>
<div> error opening xml data file</div>
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<div>After reading the forums, I've realized this error comes up (1) when a bands calculation is attempted prior to an scf calculation, and (2) when the prefix of the scf and bands input files are not the same. I have satisfied both of these parameters and
still get the error above. I'm not sure what else to try to remedy this problem and get my bands calculation to work. Any help on this problem would be greatly appreciated! Below are the input files for the scf and bands calculation, as well as the output
file for the bands calculation where I get the error message. Thanks in advance for your time and consideration.</div>
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<div>Jason Scheeler</div>
<div>PhD Student</div>
<div>University of Wisconsin-Madison</div>
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<div>scf input: <i>si_scf.inp</i></div>
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<div style="font-style:italic">&control</div>
<div style="font-style:italic"> calculation = 'scf'</div>
<div style="font-style:italic"> restart_mode='from_scratch',</div>
<div style="font-style:italic"> prefix='silicon',</div>
<div style="font-style:italic"> tstress = .true.</div>
<div style="font-style:italic"> tprnfor = .true.</div>
<div style="font-style:italic"> pseudo_dir = 'where psuedopotential files are kept',</div>
<div style="font-style:italic"> /</div>
<div style="font-style:italic"> &system</div>
<div style="font-style:italic"> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,</div>
<div style="font-style:italic"> ecutwfc =18.0,</div>
<div style="font-style:italic"> /</div>
<div style="font-style:italic"> &electrons</div>
<div style="font-style:italic"> diagonalization='david'</div>
<div style="font-style:italic"> mixing_mode = 'plain'</div>
<div style="font-style:italic"> mixing_beta = 0.7</div>
<div style="font-style:italic"> conv_thr = 1.0d-8</div>
<div style="font-style:italic"> /</div>
<div style="font-style:italic">ATOMIC_SPECIES</div>
<div style="font-style:italic"> Si 28.086 Si.pz-vbc.UPF</div>
<div style="font-style:italic">ATOMIC_POSITIONS</div>
<div style="font-style:italic"> Si 0.00 0.00 0.00</div>
<div style="font-style:italic"> Si 0.25 0.25 0.25</div>
<div style="font-style:italic">K_POINTS</div>
<div style="font-style:italic"> 10</div>
<div style="font-style:italic"> 0.1250000 0.1250000 0.1250000 1.00</div>
<div style="font-style:italic"> 0.1250000 0.1250000 0.3750000 3.00</div>
<div style="font-style:italic"> 0.1250000 0.1250000 0.6250000 3.00</div>
<div style="font-style:italic"> 0.1250000 0.1250000 0.8750000 3.00</div>
<div style="font-style:italic"> 0.1250000 0.3750000 0.3750000 3.00</div>
<div style="font-style:italic"> 0.1250000 0.3750000 0.6250000 6.00</div>
<div style="font-style:italic"> 0.1250000 0.3750000 0.8750000 6.00</div>
<div style="font-style:italic"> 0.1250000 0.6250000 0.6250000 3.00</div>
<div style="font-style:italic"> 0.3750000 0.3750000 0.3750000 1.00</div>
<div style="font-style:italic"> 0.3750000 0.3750000 0.6250000 3.00</div>
<div style="font-style:italic"><br>
</div>
<div>si bands input: <i>si_bands.inp</i></div>
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<div style="font-style:italic">&control</div>
<div style="font-style:italic"> calculation='bands'</div>
<div style="font-style:italic"> pseudo_dir = ' where psuedopotential files are kept ',</div>
<div style="font-style:italic"> prefix='silicon',</div>
<div style="font-style:italic"> /</div>
<div style="font-style:italic"> &system</div>
<div style="font-style:italic"> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,</div>
<div style="font-style:italic"> ecutwfc =18.0, nbnd = 8,</div>
<div style="font-style:italic"> /</div>
<div style="font-style:italic"> &electrons</div>
<div style="font-style:italic"> diagonalization='david'</div>
<div style="font-style:italic"> /</div>
<div style="font-style:italic">ATOMIC_SPECIES</div>
<div style="font-style:italic"> Si 28.086 Si.pz-vbc.UPF</div>
<div style="font-style:italic">ATOMIC_POSITIONS alat</div>
<div style="font-style:italic"> Si 0.00 0.00 0.00</div>
<div style="font-style:italic"> Si 0.25 0.25 0.25</div>
<div style="font-style:italic">K_POINTS</div>
<div style="font-style:italic"> 28</div>
<div style="font-style:italic"> 0.0 0.0 0.0 1.0</div>
<div style="font-style:italic"> 0.0 0.0 0.1 1.0</div>
<div style="font-style:italic"> 0.0 0.0 0.2 1.0</div>
<div style="font-style:italic"> 0.0 0.0 0.3 1.0</div>
<div style="font-style:italic"> 0.0 0.0 0.4 1.0</div>
<div style="font-style:italic"> 0.0 0.0 0.5 1.0</div>
<div style="font-style:italic"> 0.0 0.0 0.6 1.0</div>
<div style="font-style:italic"> 0.0 0.0 0.7 1.0</div>
<div style="font-style:italic"> 0.0 0.0 0.8 1.0</div>
<div style="font-style:italic"> 0.0 0.0 0.9 1.0</div>
<div style="font-style:italic"> 0.0 0.0 1.0 1.0</div>
<div style="font-style:italic"> 0.0 0.0 0.0 1.0</div>
<div style="font-style:italic"> 0.0 0.1 0.1 1.0</div>
<div style="font-style:italic"> 0.0 0.2 0.2 1.0</div>
<div style="font-style:italic"> 0.0 0.3 0.3 1.0</div>
<div style="font-style:italic"> 0.0 0.4 0.4 1.0</div>
<div style="font-style:italic"> 0.0 0.5 0.5 1.0</div>
<div style="font-style:italic"> 0.0 0.6 0.6 1.0</div>
<div style="font-style:italic"> 0.0 0.7 0.7 1.0</div>
<div style="font-style:italic"> 0.0 0.8 0.8 1.0</div>
<div style="font-style:italic"><br>
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<div>si bands output: <i>si_bands.log</i></div>
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<div><i>
<div> Program PWSCF v.6.0 (svn rev. 13079) starts on 18Apr2019 at 10:29:38</div>
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<div> This program is part of the open-source Quantum ESPRESSO suite</div>
<div> for quantum simulation of materials; please cite</div>
<div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",</div>
<div> in publications or presentations arising from this work. More details at</div>
<div> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div>
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<div> Serial version</div>
<div> Waiting for input...</div>
<div> Reading input from standard input</div>
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<div> Current dimensions of program PWSCF are:</div>
<div> Max number of different atomic species (ntypx) = 10</div>
<div> Max number of k-points (npk) = 40000</div>
<div> Max angular momentum in pseudopotentials (lmaxx) = 3</div>
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<div> Atomic positions and unit cell read from directory:</div>
<div> /scratch/<a href="http://382082.sunbird.chem.wisc.edu/silicon.save/">382082.sunbird.chem.wisc.edu/silicon.save/</a></div>
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<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine pw_readfile (1):</div>
<div> error opening xml data file</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div> stopping ...</div>
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