Dear all, I was running the cp.x using the example input files in a folder of "examples_cp/water-cp" provided by Summer School 2006, Quantum Espresso Lab. After the wavefunction optimization, I tried a MD run of NVE ensemble using the h2o_mol.in.03. The total energy (econt) was almost constant until 0.2 ps, however it exponentially increased after 0.2 ps. This is not affected by the choice of time step and fictious mass.
I used the Quantum-espresso 4.0.5 and 4.0.3. Do you have any idea about this problem? Thanks, Hiroshi Sakuma - Department of Earth & Planetary Sciences Graduate School of Science & Engineering Tokyo Institute of Technology 2-12-1 Ookayama Meguro-ku Tokyo 1528551 Kawamura Lab. Tel: +81-3-5734-2617 # h2o_mol.in.03 # Electronic + Ionic Dynamic # quenching electrons and ions. &CONTROL title = ' Water Molecule ', calculation = 'cp', restart_mode = 'reset_counters', ndr = 51, ndw = 52, nstep = 5000, iprint = 5, isave = 100, tstress = .FALSE., tprnfor = .TRUE., dt = 4.0d0, etot_conv_thr = 1.d-9, ekin_conv_thr = 1.d-4, prefix = 'h2o_mol' / &SYSTEM ibrav = 14, celldm(1) = 10.0, celldm(2) = 1.0, celldm(3) = 1.0, celldm(4) = 0.0, celldm(5) = 0.0, celldm(6) = 0.0, nat = 3, ntyp = 2, ecutwfc = 70.0, nr1b = 16, nr2b = 16, nr3b = 16 / &ELECTRONS emass = 300.d0, emass_cutoff = 2.5d0, orthogonalization = 'ortho', electron_dynamics = 'verlet', electron_velocities = 'zero', electron_temperature = 'not_controlled', / &IONS ion_dynamics = 'verlet', ion_velocities = 'zero', ion_temperature = 'not_controlled', / ATOMIC_SPECIES O 16.0d0 O.BLYP.UPF H 1.00d0 H.fpmd.UPF ATOMIC_POSITIONS (bohr) O 5.0099 5.0099 5.0000 0 0 0 H 6.8325 4.7757 4.9999 1 1 1 H 4.7757 6.8325 4.9998 1 1 1
