[QE-users] Si Band Calculation
JASON M SCHEELER
jscheeler at wisc.edu
Mon Apr 22 05:29:04 CEST 2019
Hi Oleksander,
Thanks for the response. To perform calculations I connect to the supercomputing cluster here at my university through an ssh client. Whenever I do a calculation, an output file (which I believe is the xml data file you are referring to, right?) automatically gets generated in the output directory. Right before performing the bands calculation, I double checked that the xml file generated from the scf calculation is in the directory and I still get the same error message. Any other suggestions on what could be causing this error?
Regards,
Jason
On Thu, Apr 18, 2019 at 5:05 PM Oleksandr Motornyi <oleksandr.motornyi at polytechnique.edu<mailto:oleksandr.motornyi at polytechnique.edu>> wrote:
HI Jason,
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.
Best regards,
Oleksandr
On 18/04/19 23:10, JASON M SCHEELER wrote:
Hi Dominik,
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?
Jason
On Thu, Apr 18, 2019 at 12:59 PM <dv009200 at fh-muenster.de<mailto:dv009200 at fh-muenster.de>> wrote:
Hi Jason,
What is your outdir parameter? Is it also the same or have you not defined
it?
Regards
Dominik
> Hi all,
>
> 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:
>
> Error in routine pw_readfile (1):
> error opening xml data file
>
> 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.
>
> Jason Scheeler
> PhD Student
> University of Wisconsin-Madison
>
> scf input: si_scf.inp
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='silicon',
> tstress = .true.
> tprnfor = .true.
> pseudo_dir = 'where psuedopotential files are kept',
> /
> &system
> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
> ecutwfc =18.0,
> /
> &electrons
> diagonalization='david'
> mixing_mode = 'plain'
> mixing_beta = 0.7
> conv_thr = 1.0d-8
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pz-vbc.UPF
> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.25 0.25 0.25
> K_POINTS
> 10
> 0.1250000 0.1250000 0.1250000 1.00
> 0.1250000 0.1250000 0.3750000 3.00
> 0.1250000 0.1250000 0.6250000 3.00
> 0.1250000 0.1250000 0.8750000 3.00
> 0.1250000 0.3750000 0.3750000 3.00
> 0.1250000 0.3750000 0.6250000 6.00
> 0.1250000 0.3750000 0.8750000 6.00
> 0.1250000 0.6250000 0.6250000 3.00
> 0.3750000 0.3750000 0.3750000 1.00
> 0.3750000 0.3750000 0.6250000 3.00
>
> si bands input: si_bands.inp
> &control
> calculation='bands'
> pseudo_dir = ' where psuedopotential files are kept ',
> prefix='silicon',
> /
> &system
> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
> ecutwfc =18.0, nbnd = 8,
> /
> &electrons
> diagonalization='david'
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pz-vbc.UPF
> ATOMIC_POSITIONS alat
> Si 0.00 0.00 0.00
> Si 0.25 0.25 0.25
> K_POINTS
> 28
> 0.0 0.0 0.0 1.0
> 0.0 0.0 0.1 1.0
> 0.0 0.0 0.2 1.0
> 0.0 0.0 0.3 1.0
> 0.0 0.0 0.4 1.0
> 0.0 0.0 0.5 1.0
> 0.0 0.0 0.6 1.0
> 0.0 0.0 0.7 1.0
> 0.0 0.0 0.8 1.0
> 0.0 0.0 0.9 1.0
> 0.0 0.0 1.0 1.0
> 0.0 0.0 0.0 1.0
> 0.0 0.1 0.1 1.0
> 0.0 0.2 0.2 1.0
> 0.0 0.3 0.3 1.0
> 0.0 0.4 0.4 1.0
> 0.0 0.5 0.5 1.0
> 0.0 0.6 0.6 1.0
> 0.0 0.7 0.7 1.0
> 0.0 0.8 0.8 1.0
>
> si bands output: si_bands.log
> Program PWSCF v.6.0 (svn rev. 13079) starts on 18Apr2019 at 10:29:38
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> URL http://www.quantum-espresso.org",
> in publications or presentations arising from this work. More details
> at
> http://www.quantum-espresso.org/quote
>
> Serial version
> Waiting for input...
> Reading input from standard input
>
> Current dimensions of program PWSCF are:
> Max number of different atomic species (ntypx) = 10
> Max number of k-points (npk) = 40000
> Max angular momentum in pseudopotentials (lmaxx) = 3
>
> Atomic positions and unit cell read from directory:
> /scratch/382082.sunbird.chem.wisc.edu/silicon.save/<http://382082.sunbird.chem.wisc.edu/silicon.save/><http://382082.sunbird.chem.wisc.edu/silicon.save/>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine pw_readfile (1):
> error opening xml data file
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
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--
Oleksandr Motornyi
PhD candidate
Laboratoire de Solides Irradies
Ecole Polytechnique (Palaiseau, France)
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