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lammps/examples/USER/i-pi/i-pi_input.xml
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i-pi_input.xml
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<simulation verbosity="medium">
<initialize nbeads='8'>
<file mode='xyz' units="angstrom"> i-pi_positions.xyz </file>
<cell mode='manual' units="angstrom"> [ 51.8,0,0,0, 49.84,0,0,0, 200 ] </cell>
<velocities mode='thermal' units='kelvin'> 300 </velocities>
</initialize>
<output prefix='graphene'>
<properties stride='5' filename='out' flush="10" > [ step, time{picosecond}, conserved{electronvolt}, temperature{kelvin}, kinetic_cv{electronvolt}, potential{electronvolt}, pressure_cv{megapascal}] </properties>
<properties stride='5' filename='iso' flush="10" > [ isotope_tdfep(1.167;C), isotope_scfep(1.167;0) ] </properties>
<trajectory stride='20' filename='pos' flush="100"> positions{angstrom}</trajectory>
<checkpoint stride='2000' />
</output>
<total_steps>1000</total_steps>
<total_time>128000</total_time>
<prng><seed>8417</seed></prng>
<forces>
<socket mode="unix">
<address>graphene</address>
</socket>
</forces>
<ensemble mode='nvt'>
<thermostat mode='gle'>
<A shape='(5,5)'>
[ 1.124524713863e-3, 1.648702679619e-6, 6.970075857471e-5, -2.202066291263e-4, 1.401342873485e-3, -1.681700567912e-6, 5.197673899653e-10, 4.365423872046e-6, -1.200041116490e-6, 2.564577183580e-6, -8.965478630849e-5, -4.365423872046e-6, 8.218704940997e-6, 3.114246791997e-5, -6.044142906315e-5, -6.272281358913e-5, 1.200041116490e-6, -3.114246791997e-5, 1.612301941566e-4, 6.958958085115e-5, 1.318373360752e-3, -2.564577183580e-6, 6.044142906315e-5, -6.958958085115e-5, 1.872119364197e-3]
</A>
</thermostat>
<timestep units="femtosecond">1.0</timestep>
<temperature units='kelvin'>300</temperature>
<fixcom> True </fixcom>
</ensemble>
</simulation>
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