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<div>Hi Dominik,</div>
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<div>I didn't specify in my previous message, but the two files do indeed have the same outdir parameter. Any other suggestions on what I could do to get the calculation to work?</div>
<div><br>
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<div>Jason</div>
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<br>
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<div dir="ltr" class="gmail_attr">On Thu, Apr 18, 2019 at 12:59 PM <<a href="mailto:dv009200@fh-muenster.de">dv009200@fh-muenster.de</a>> wrote:<br>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Hi Jason,<br>
<br>
What is your outdir parameter? Is it also the same or have you not defined<br>
it?<br>
<br>
Regards<br>
<br>
Dominik<br>
<br>
<br>
> Hi all,<br>
><br>
> I am a new user to QE and I have set out to do some band structure<br>
> calculations on transition metal dichalcogenides (TMDCs). However, because<br>
> I'm new to QE, I want to start out with some basic calculations to get my<br>
> feet wet so I can work up to the more-challenging TMDC calculations. So,<br>
> I've attempted to try scf and bands calculations for Silicon. I can get<br>
> the Si scf calculation to converge, however, when I try the bands<br>
> calculation I get the following error message:<br>
><br>
> Error in routine pw_readfile (1):<br>
> error opening xml data file<br>
><br>
> After reading the forums, I've realized this error comes up (1) when a<br>
> bands calculation is attempted prior to an scf calculation, and (2) when<br>
> the prefix of the scf and bands input files are not the same. I have<br>
> satisfied both of these parameters and still get the error above. I'm not<br>
> sure what else to try to remedy this problem and get my bands calculation<br>
> to work. Any help on this problem would be greatly appreciated! Below are<br>
> the input files for the scf and bands calculation, as well as the output<br>
> file for the bands calculation where I get the error message. Thanks in<br>
> advance for your time and consideration.<br>
><br>
> Jason Scheeler<br>
> PhD Student<br>
> University of Wisconsin-Madison<br>
><br>
> scf input: si_scf.inp<br>
> &control<br>
> calculation = 'scf'<br>
> restart_mode='from_scratch',<br>
> prefix='silicon',<br>
> tstress = .true.<br>
> tprnfor = .true.<br>
> pseudo_dir = 'where psuedopotential files are kept',<br>
> /<br>
> &system<br>
> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,<br>
> ecutwfc =18.0,<br>
> /<br>
> &electrons<br>
> diagonalization='david'<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.7<br>
> conv_thr = 1.0d-8<br>
> /<br>
> ATOMIC_SPECIES<br>
> Si 28.086 Si.pz-vbc.UPF<br>
> ATOMIC_POSITIONS<br>
> Si 0.00 0.00 0.00<br>
> Si 0.25 0.25 0.25<br>
> K_POINTS<br>
> 10<br>
> 0.1250000 0.1250000 0.1250000 1.00<br>
> 0.1250000 0.1250000 0.3750000 3.00<br>
> 0.1250000 0.1250000 0.6250000 3.00<br>
> 0.1250000 0.1250000 0.8750000 3.00<br>
> 0.1250000 0.3750000 0.3750000 3.00<br>
> 0.1250000 0.3750000 0.6250000 6.00<br>
> 0.1250000 0.3750000 0.8750000 6.00<br>
> 0.1250000 0.6250000 0.6250000 3.00<br>
> 0.3750000 0.3750000 0.3750000 1.00<br>
> 0.3750000 0.3750000 0.6250000 3.00<br>
><br>
> si bands input: si_bands.inp<br>
> &control<br>
> calculation='bands'<br>
> pseudo_dir = ' where psuedopotential files are kept ',<br>
> prefix='silicon',<br>
> /<br>
> &system<br>
> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,<br>
> ecutwfc =18.0, nbnd = 8,<br>
> /<br>
> &electrons<br>
> diagonalization='david'<br>
> /<br>
> ATOMIC_SPECIES<br>
> Si 28.086 Si.pz-vbc.UPF<br>
> ATOMIC_POSITIONS alat<br>
> Si 0.00 0.00 0.00<br>
> Si 0.25 0.25 0.25<br>
> K_POINTS<br>
> 28<br>
> 0.0 0.0 0.0 1.0<br>
> 0.0 0.0 0.1 1.0<br>
> 0.0 0.0 0.2 1.0<br>
> 0.0 0.0 0.3 1.0<br>
> 0.0 0.0 0.4 1.0<br>
> 0.0 0.0 0.5 1.0<br>
> 0.0 0.0 0.6 1.0<br>
> 0.0 0.0 0.7 1.0<br>
> 0.0 0.0 0.8 1.0<br>
> 0.0 0.0 0.9 1.0<br>
> 0.0 0.0 1.0 1.0<br>
> 0.0 0.0 0.0 1.0<br>
> 0.0 0.1 0.1 1.0<br>
> 0.0 0.2 0.2 1.0<br>
> 0.0 0.3 0.3 1.0<br>
> 0.0 0.4 0.4 1.0<br>
> 0.0 0.5 0.5 1.0<br>
> 0.0 0.6 0.6 1.0<br>
> 0.0 0.7 0.7 1.0<br>
> 0.0 0.8 0.8 1.0<br>
><br>
> si bands output: si_bands.log<br>
> Program PWSCF v.6.0 (svn rev. 13079) starts on 18Apr2019 at 10:29:38<br>
><br>
> This program is part of the open-source Quantum ESPRESSO suite<br>
> for quantum simulation of materials; please cite<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
> URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">
http://www.quantum-espresso.org</a>",<br>
> in publications or presentations arising from this work. More details<br>
> at<br>
> <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">
http://www.quantum-espresso.org/quote</a><br>
><br>
> Serial version<br>
> Waiting for input...<br>
> Reading input from standard input<br>
><br>
> Current dimensions of program PWSCF are:<br>
> Max number of different atomic species (ntypx) = 10<br>
> Max number of k-points (npk) = 40000<br>
> Max angular momentum in pseudopotentials (lmaxx) = 3<br>
><br>
> Atomic positions and unit cell read from directory:<br>
> /scratch/<a href="http://382082.sunbird.chem.wisc.edu/silicon.save/" rel="noreferrer" target="_blank">382082.sunbird.chem.wisc.edu/silicon.save/</a><<a href="http://382082.sunbird.chem.wisc.edu/silicon.save/" rel="noreferrer" target="_blank">http://382082.sunbird.chem.wisc.edu/silicon.save/</a>><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine pw_readfile (1):<br>
> error opening xml data file<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> stopping ...<br>
><br>
> _______________________________________________<br>
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