Hi! I'm relatively new to QE, but have been able to run small systems without any problem so far. However, I'm having issues with all of the Lithium PPs from the PS library. For some reason, the iotk routine is unable to correctly read these PP, and always ends with the error message:
# ERROR IN: iotk_scan_begin (iotk_scan.f90:182) # CVS Revision: 1.23 # FROM IOTK LIBRARY, VERSION 1.2.0 # CVS Revision: 1.23 # CVS Revision: 1.23 # UNRECOVERABLE ERROR (ierr=-1) # Tag not found # Tag not found # Tag not found # CVS Revision: 1.23 namel=PP_GIPAW_CORE_ORBITALS This is for a simple vc-relax calculation for Li2O. I see the Oxygen PP is read correctly, but when the Li PP is going to be read (regardless of which one I choose), this error comes up. Here's a sample input file: &control calculation = 'vc-relax' restart_mode = 'from_scratch' prefix = 'Li2O' pseudo_dir = '/home/espresso/pseudo' outdir = '.' wf_collect = .true. tprnfor = .true. tstress = .true. / &system nat = 12 ntyp = 2 ibrav = 0 ecutwfc = 40 ecutrho = 320 occupations = 'smearing' smearing = 'gauss' degauss = 0.001 / &electrons Li 4.06230615 4.06230615 1.35410205 K_POINTS automatic 3 3 3 0 0 0 diagonalization = 'david' electron_maxstep = 100 conv_thr_init = 1.0e-3 conv_thr = 1.0e-6 / &IONS ion_dynamics = 'bfgs' , / &CELL cell_dynamics = 'bfgs' , press = 500.00 / ATOMIC_SPECIES O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF Li 6.44 Li.pbe-s-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS (Angstrom) 5.41640820 0.00000000 0.00000000 0.00000000 5.41640820 0.00000000 0.00000000 0.00000000 5.41640820 ATOMIC_POSITIONS (Angstrom) O 2.70820410 2.70820410 0.00000000 O 2.70820410 0.00000000 2.70820410 O 0.00000000 2.70820410 2.70820410 O 0.00000000 0.00000000 0.00000000 Li 4.06230615 1.35410205 4.06230615 Li 1.35410205 1.35410205 4.06230615 Li 1.35410205 4.06230615 1.35410205 Li 4.06230615 4.06230615 4.06230615 Li 4.06230615 1.35410205 1.35410205 Li 1.35410205 1.35410205 1.35410205 Li 1.35410205 4.06230615 4.06230615 Li 4.06230615 4.06230615 1.35410205 K_POINTS automatic 3 3 3 0 0 0 Thanks!! Cheers, Mauricio -- Mauricio Rincon Bonilla Postdoc Fellow *BCAM - *Basque Center for Applied Mathematics Alameda de Mazarredo, 14 E-48009 Bilbao, Basque Country - Spain Tel. +34 946 567 842 mrin...@bcamath.org | www.bcamath.org/mrincon *(**matematika mugaz bestalde)*
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