CP/MM Tutorial
CP/MM Tutorial
CP/MM Tutorial
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!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!<br />
THE QM SYSTEM DOES NOT HAVE AN INTEGER CHARGE.<br />
A COMPENSATING CHARGE OF 0.000040 HAS BEEN<br />
DISTRIBUTED OVER THE NN ATOMS.<br />
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!<br />
…<br />
0.000040 e of charge to compensate: for all practical purposes this is zero!<br />
After the force initialization section finally the MD begins:<br />
NFI EKINC TEMPP EKS ECLASSIC EHAM EQM DIS T<strong>CP</strong>U<br />
1 0.00006 297.0 -54.34715 -51.01094 -51.01088 -36.46342 0.218E-04 1.53<br />
2 0.00056 293.9 -54.34671 -51.04477 -51.04421 -36.46309 0.863E-04 1.54<br />
3 0.00136 290.9 -54.34661 -51.07860 -51.07724 -36.46309 0.191E-03 1.52<br />
4 0.00201 287.9 -54.34663 -51.11193 -51.10992 -36.46319 0.335E-03 1.52<br />
...<br />
The individual columns have the following meaning:<br />
NFI<br />
EKINC<br />
TEMPP<br />
EKS<br />
ECLASSIC<br />
EHAM<br />
EQM<br />
DIS<br />
T<strong>CP</strong>U<br />
Step number (number of finite iterations)<br />
Fictitious kinetic energy of the electronic degrees of freedom<br />
Temperature (= kinetic energy / degrees of freedom) for atoms<br />
(ions)<br />
Kohn-Sham energy; equivalent to the potential energy in<br />
classical MD<br />
The total energy in a classical MD, but not the conserved<br />
quantity for <strong>CP</strong>-dynamics (ECLASSIC = EHAM - EKINC).<br />
Energy of the total <strong>CP</strong>-Hamiltonian; the conserved quantity.<br />
Energy of QM part (electrons + nuclei contribution)<br />
Mean squared displacement of the atoms from the initial<br />
coordinates.<br />
Time needed for this step<br />
Finally we get a summary of some averages and root mean squared deviations for<br />
some of the monitored quantities. This is quite useful to detect unwanted energy drifts<br />
or too large fluctuations in the simulation:<br />
RESTART INFORMATION WRITTEN ON FILE<br />
./RESTART.1<br />
****************************************************************<br />
* AVERAGED QUANTITIES *<br />
****************************************************************<br />
MEAN VALUE +/- RMS DEVIATION<br />
[-^2]**(1/2)<br />
ELECTRON KINETIC ENERGY 0.000867 0.300539E-03<br />
IONIC TEMPERATURE 37.2640 52.8318<br />
DENSITY FUNCTIONAL ENERGY -56.788301 0.907159<br />
CLASSICAL ENERGY -56.369667 1.48329<br />
CONSERVED ENERGY -56.368800 1.48357<br />
NOSE ENERGY ELECTRONS 0.000000 0.00000
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