[Pw_forum] Not able to run after restarting electron minimization

[shashi bhusan mishra]

Dear QE users,

            I want to run cp.x for long time (nearly 20-30ps) for a heavy
system like LiFePO4. Starting form the minimized structure (after electron
minimization & randomization) I checked the dynamics run in microcanonical
ensemble which runs very fine (total constant of motion nearly constant
asthe criteria suggests). But when I run the simulation using Nose-hoover
thermostat for 10-20 ps the electron fictitious kinetic energy increases
rapidly which suggests that the system is not proceeding in the right
direction. As suggested I minimized the electron ke  again and restated the
simulation using NH thermostat. But results after re minimization is not
proceeding in the correct way. So, help me how to restart the dynamics for
long time step.

&control
    calculation = 'cp'
    nstep  = 50000,
    iprint = 10,   isave  = 100,
    dt    = 4.0d0,
    etot_conv_thr = 1.d-9,   ekin_conv_thr = 1.d-5,
 /
 &system
    nat=  55,  ntyp= 8,
    ecutwfc =30.0, ecutrho = 250.0,
    nr1b=12,nr2b=12,nr3b=12,
 /
 &electrons
    emass = 400.d0, emass_cutoff = 2.5d0,
    orthogonalization = 'ortho',
    ortho_eps = 5.d-8, ortho_max = 20,
    electron_dynamics = 'verlet',
    !electron_damping = 0.1,
    electron_velocities ='zero'
 /
 &ions
    ion_dynamics ='verlet',
    ion_velocities='zero', ion_temperature = 'nose', fnosep = 24., tempw=
2000.
 /
 &cell
    cell_dynamics = 'none', press = 0.0d0,

Any help would be appreciated.

Shashi Bhusan Mishra
Research Scholar,
Dept. Of Physics,
Room No- HSB209A
IIT Madras-36
9087218085
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