Slides

QM/MM Output: Simulated Annealing
• annealing.out
– charge compensa4on
– MD energies
!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!
THE QM SYSTEM DOES NOT HAVE AN INTEGER CHARGE.
A COMPENSATING CHARGE OF 0.000040 HAS BEEN
DISTRIBUTED OVER THE NN ATOMS. prac4cally = 0
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NFI EKINC TEMPP EKS ECLASSIC EHAM EQM DIS TCPU
1 0.00006 297.0 -54.34715 -51.01094 -51.01088 -36.46342 0.218E-04 1.53
2 0.00056 293.9 -54.34671 -51.04477 -51.04421 -36.46309 0.863E-04 1.54
...
1572 0.00071 3.8 -57.65444 -57.61126 -57.61055 -36.47961 0.421E+00 1.55
1573 0.00071 3.8 -57.65484 -57.61169 -57.61098 -36.47961 0.421E+00 1.60
• NFI Step number („number of finite itera4ons“
• EKINC Fic44ous kine4c energy of the electrons
(should oscillate but not increase during a simula4on)
• TEMPP Temperature for atoms („ions“) = „EKIONS /degrees of freedom“
• EKS Kohn-­‐Sham energy (equivalent to poten4al energy in classical MD)
• ECLASSIC Total energy in classical MD, but not the conserved quan4ty for CP
dynamics (EKIONS + EKS)
• EHAM Energy of the total CP Hamiltonian (conserved; ECLASSIC + EKINC)
(depending on 4me step and electron mass this quan4ty might
oscillate, but should not dri‚)
• EQM Energy of QM part (contribu4ons from electrons and nuclei)
• DIS Mean squared displacement of the atoms wrt ini4al coordinates
(provides informa4on of diffusion)