[QE-users] Si Band Calculation
Oleksandr Motornyi
oleksandr.motornyi at polytechnique.edu
Fri Apr 19 00:04:44 CEST 2019
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
> <http://www.quantum-espresso.org>",
> > in publications or presentations arising from this work.
> More details
> > at
> > http://www.quantum-espresso.org/quote
> <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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