[QE-users] Si Band Calculation

[JASON M SCHEELER]

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/>

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine pw_readfile (1):
     error opening xml data file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

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