Hi Paolo,
thank you for your kind and fast answer. Here is my code for the calculation of Hydrogen: &control calculation='vc-relax' restart_mode='from_scratch' pseudo_dir = '../Pseudo/' , prefix = 'H2', forc_conv_thr=1.8d-5, / &system ibrav=1, celldm(1)=18.89, nat=2, ntyp=1, ecutwfc = 40.0, ecutrho = 480.0, occupations = 'smearing' degauss = 0.00735, smearing = 'marzari-vanderbilt', / &electrons mixing_beta = 0.7, conv_thr = 1.0d-8, / &ions ion_dynamics='bfgs' bfgs_ndim = 3, / &cell cell_dynamics='bfgs', / ATOMIC_SPECIES H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) H 0.46293100 0.50000000 0.50000000 H 0.53706900 0.50000000 0.50000000 K_POINTS automatic 1 1 1 0 0 0 which encounters the error ), my calculations encounters the following error: ############################################################################ ############################################ # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=-1) # ERROR IN: iotk_scan_begin (iotk_scan.f90:182) # CVS Revision: 1.23 # Tag not found namel=PP_GIPAW_CORE_ORBITALS ############################################################################ #################################### Thank you again! Gerardo Dr.Ing. Gerardo Valadez Huerta Leibniz Universität Hannover Institut für Thermodynamik Callinstraße 36 D-30167 Hannover <mailto:[email protected]> [email protected] <http://www.ift.uni-hannover.de/> www.ift.uni-hannover.de --- Diese E-Mail wurde von Avast Antivirus-Software auf Viren geprüft. https://www.avast.com/antivirus
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