[QE-users] Si Band Calculation

Thu Apr 18 23:10:50 CEST 2019

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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