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 <[email protected]<mailto:[email protected]>> 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 ... > > _______________________________________________ > Quantum Espresso is supported by MaX > (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) > users mailing list > [email protected]<mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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