Hi. I'm really sorry to ask a question like this. I wrote this input file a while ago. I have been fiddling with it for a while now, and I can't figure out why I can't get two simple little silicon atoms to move! I am accustomed to using PWscf, but I am not trying to switch to FPMD for more accurate dynamics. But I cannot get any dynamics out of this thing! Even when I try putting the Si atoms very close to each other, where the forces should be enormous I can't get them to move.
Thanks a lot for looking at this. I'm sure I did something very silly, which is going to embarrass me later. Here is a verbatim listing of the input script: #!/bin/sh PW_ROOT=$HOME/cpmd/FPMD PSEUDO=$HOME/cpmd/pseudo TMP_DIR=$HOME/cpmd/tmp0 if [ ! -d results ]; then mkdir results fi cd results rm -rf $TMP_DIR/* cat > sih.cp1.in << EOF &CONTROL title = ' Silicon ', calculation = 'cp', restart_mode = 'from_scratch', pseudo_dir = '$PSEUDO/', outdir='$TMP_DIR/', ndr = 51, ndw = 51, nstep = 50, iprint = 10, isave = 100, tstress = .TRUE., tprnfor = .TRUE., dt = 5.0d0, etot_conv_thr = 1.d-9, ekin_conv_thr = 1.d-4, prefix = 'si' / &SYSTEM ibrav = 1, celldm = 10.61, nat = 2, ntyp = 1, nbnd = 4, nelec = 8, ecutwfc = 8.0, xc_type = 'BLYP' / &ELECTRONS emass = 400.d0, emass_cutoff = 2.5d0, orthogonalization = 'ortho', ortho_eps = 5.d-8, ortho_max = 15, electron_dynamics = 'sd', ! electron_damping = 0.3, electron_velocities = 'zero', electron_temperature = 'not_controlled', / &IONS ion_dynamics = 'verlet', ion_damping = 0.2, ion_radius(1) = 0.8d0, ion_radius(2) = 0.8d0, ion_velocities = 'zero', ion_temperature = 'nose', tempw = 1000, fnosep = 1.2, tolp=100, ion_nstepe = 10 / &CELL cell_dynamics = 'pr', cell_velocities = 'zero', press = 0.0d0, / ATOMIC_SPECIES Si 28.086 Si.vbc.UPF 4 ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.00 0.00 0.10 K_POINTS 1 0.0 0.0 0.0 1.0 EOF $PW_ROOT/par2.x < sih.cp1.in > Si.md64H.out
