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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