1. Input file

2. MD methods

3. Output files

INPUT FILES

The main changes in the INPUT file are the lines " job MD", "MD_max_iter 100", and MD_time_step.

Molecular Dynamics methods

There are two types of MD available by the keyword "ensemble type" (1=constant Energy; 2=constant Temperature). For constant temperature, one must also specify the Temp by MD_temp.

Output files

In the PW_LOG file for constant energy, one can just look at the total energy. But for constant temperature PW_LOG_T, the proper conserved value is the value of TOT_E with the separate contributions from the fictitious thermostat.