On Sun, Jun 7, 2020 at 5:15 PM shkwon <[email protected]> wrote: > &control > pseudo_dir='C:\QE\Quantum ESPRESSO 32-bit 5.3.0-serial\pseudo' > / >
this marks the end of the namelist. The next three lines are ignored > calculation = 'relax' > prefix = 'Si7v', > disk_io = 'high' > Paolo / > &system > ibrav = 1, > celldm(1) = 10.26, > nat = 7, > ntyp = 1, > ecutwfc =20 > / > &electrons > mixing_beta = 0.7 > / > &ions > ion_dynamics = 'bfgs' > / > > ATOMIC_SPECIES > Si 28.086 Si.Pbe-rrkj.UPF > > ATOMIC_POSITIONS (alat) > Si 0.0 0.0 0.0 > Si 0.5 0.5 0.0 > Si 0.0 0.5 0.5 > Si 0.5 0.0 0.5 > Si 0.75 0.75 0.25 > Si 0.75 0.25 0.75 > Si 0.25 0.75 0.75 > > K_POINTS (automatic) > 6 6 6 1 1 1 > > > However, messages shown below keep shown. > > > > Warning: card &IONS ignored > Warning: card ION_DYNAMICS = 'BFGS' ignored > Warning: card / ignored > > > > I don't understand why it is ignored. Please help me. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
