[CP2K-user] MD calculation of NPT_F ensemble including baro- and thermostats at various T

[Lukas C]

Hi Marcella! Hi everyone!

EDIT: i cannot post with files attached. i will try to do it seperately.

Many thanks for your quick reply! Let me try to answer your questions.

1. The structure that i am using as an input was made by means of the melt 
and quench technique with ReaxFF force field MD in LAMMPS. After that it 
was cell-optimized in CP2K at 0K. After relaxation, the entries S_ij of the 
stress tensor satisfied S_ij<10MPa.
2. The langevin thermostat was only used because it did not seem wrong to 
use it. I see that the barostat has also a section called thermostat. 
should i just use this one?
3. The total energy is not concerved since I am using an NPT (Gibbs) 
ensemble.
4 .The cell fluctuations are given in the attached file (exemplary for 
T=3000K).
5 .I did not print the barostat-energy until now but I will send this 
information as soon as possible, most probably by tomorrow.

Concerning your advice to try annealing:
I did already try to do that last week. I simply used this as an &MD input:
 &MD
    ENSEMBLE NVE        
    INITIALIZATION_METHOD DEFAULT
    MAX_STEPS  1000
    STEPS      1000
    TIMESTEP 0.5        
    TEMPERATURE 300
    ANNEALING 1.001
 &END MD
and this seemed to work in principle but it ran into convergence 
problems... please see the attached output file (I removed stuff from the 
middle of the file to shorten it a bit).

Thank you! Your help is greatly appreciated.

Regards,
Lukas


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