Dear QE users, I am trying to model the Calcite structure for adsorption study in quantum espresso. I am getting the following error:
At line 813 of file xmltools.f90 Fortran runtime error: End of file I have used the following input file: &CONTROL calculation = 'scf' etot_conv_thr = 3.0000000000d-04 forc_conv_thr = 1.0000000000d-04 outdir = './.' prefix = 'calcite2' pseudo_dir = './.' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 4.0000000000d+02 ecutwfc = 5.0000000000d+01 ibrav = 0 nat = 30 nosym = .false. ntyp = 3 occupations = 'smearing' smearing = 'cold' / &ELECTRONS conv_thr = 6.0000000000d-09 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / ATOMIC_SPECIES C 12.0107 C.pbesol-n-kjpaw_psl.1.0.0.UPF Ca 40.078 Ca.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF O 15.9994 O.pbesol-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Ca 0.3333333300 0.6666666700 0.1666666700 Ca 0.0000000000 0.0000000000 0.0000000000 Ca 0.0000000000 0.0000000000 0.5000000000 Ca 0.6666666700 0.3333333300 0.3333333300 Ca 0.6666666700 0.3333333300 0.8333333300 Ca 0.3333333300 0.6666666700 0.6666666700 C 0.6666666700 0.3333333300 0.0833333300 C 0.0000000000 0.0000000000 0.2500000000 C 0.3333333300 0.6666666700 0.4166666700 C 0.6666666700 0.3333333300 0.5833333300 C 0.0000000000 0.0000000000 0.7500000000 C 0.3333333300 0.6666666700 0.9166666700 O 0.6666666700 0.0755010400 0.0833333300 O 0.9244989600 0.5911656200 0.0833333300 O 0.2578322900 0.0000000000 0.2500000000 O -0.0000000000 0.2578322900 0.2500000000 O 0.7421677100 0.7421677100 0.2500000000 O 0.4088343800 0.3333333300 0.0833333300 O 0.3333333300 0.4088343800 0.4166666700 O 0.5911656200 0.9244989600 0.4166666700 O 0.9244989600 0.3333333300 0.5833333300 O 0.6666666700 0.5911656200 0.5833333300 O 0.4088343800 0.0755010400 0.5833333300 O 0.0755010400 0.6666666700 0.4166666700 O 0.0000000000 0.7421677100 0.7500000000 O 0.2578322900 0.2578322900 0.7500000000 O 0.5911656200 0.6666666700 0.9166666700 O 0.3333333300 0.9244989600 0.9166666700 O 0.0755010400 0.4088343800 0.9166666700 O 0.7421677100 0.0000000000 0.7500000000 K_POINTS automatic 8 8 2 0 0 0 CELL_PARAMETERS angstrom 5.0068012800 0.0000000000 0.0000000000 -2.5034006400 4.3360171002 0.0000000000 0.0000000000 0.0000000000 16.9901279000 I generated the input file from the pwscf input generator as a starting point. Does anyone know how to solve the problem? Sincerely, Saiyed Tasnim Md Fahim, Ph.D. Student, Environmental Engineering, University of Southern California.
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