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<p>HI Jason,</p>
<p>How do you launch your calculation? Do you use a bash script or
do it by hand? Are you sure that between scf and bands calculation
outdir was not erased for whatever reason? If yes you can then
check by yourself that the xml data file indeed exists in the
outdir, as every time I experienced this error it meant that there
was some mismatch that did not allow the code to find xml file or
it was not in the outdir.</p>
<p>Best regards,</p>
<p>Oleksandr<br>
</p>
<br>
<div class="moz-cite-prefix">On 18/04/19 23:10, JASON M SCHEELER
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAOzUy25TUjsDZr1yW0pAy79WaeJSymL1wc75+cTq12fDh4hAnQ@mail.gmail.com">
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<div>Hi Dominik,</div>
<div><br>
</div>
<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>
</div>
<div>Jason</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Apr 18, 2019 at 12:59
PM <<a href="mailto:dv009200@fh-muenster.de"
moz-do-not-send="true">dv009200@fh-muenster.de</a>>
wrote:<br>
</div>
<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" moz-do-not-send="true">
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" moz-do-not-send="true">
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" moz-do-not-send="true">382082.sunbird.chem.wisc.edu/silicon.save/</a><<a
href="http://382082.sunbird.chem.wisc.edu/silicon.save/"
rel="noreferrer" target="_blank" moz-do-not-send="true">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>
> Quantum Espresso is supported by MaX (<a
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<br>
<pre class="moz-signature" cols="72">--
Oleksandr Motornyi
PhD candidate
Laboratoire de Solides Irradies
Ecole Polytechnique (Palaiseau, France)</pre>
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