CP/MM Tutorial

NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 34686
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 277389
****************************************************************
Here we see how CPMD generates the initial guess for the wavefunction
optimization. In this case it uses a superposition of atomic wavefunctions using an
(internal) minimal Slater basis:
*** RINFORCE| SIZE OF THE PROGRAM IS 16052/ 127264 kBYTES ***
*** FFTPRP| SIZE OF THE PROGRAM IS 19764/ 128656 kBYTES ***
GENERATE ATOMIC BASIS SET
C SLATER ORBITALS
2S ALPHA= 1.6083 OCCUPATION= 2.00
2P ALPHA= 1.5679 OCCUPATION= 2.00
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME:
0.39 SECONDS
*** GMOPTS| SIZE OF THE PROGRAM IS 24656/ 141780 kBYTES ***
*** PHFAC| SIZE OF THE PROGRAM IS 24764/ 152468 kBYTES ***
*** ATOMWF| SIZE OF THE PROGRAM IS 25784/ 154300 kBYTES ***
ATRHO| CHARGE(R-SPACE): 24.000000 (G-SPACE): 24.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 0.000000 0.000000 0.000000
2 C 2.583394 0.000000 -0.913367
3 C -1.291698 -2.237285 -0.913367
4 O 0.000000 0.000000 2.305466
5 H 2.583394 0.000000 -2.971279
6 H 3.553503 1.680278 -0.227396
7 H 3.553503 -1.680278 -0.227396
8 H -1.291698 -2.237285 -2.971279
9 H -0.321588 -3.917563 -0.227396
10 H -3.231915 -2.237285 -0.227396
****************************************************************
From the following statement in the output you can see that the Hessian has been
initialized from a simple guess assuming a molecule with some specified bonds. This
behavior can be controlled with the keyword HESSIAN. For bulk systems or
complicated molecules, it may be better to start from a unit Hessian instead:
INITIALIZE EMPIRICAL HESSIAN
>
2 1 3 1 4 1 5 2 6 2
7 2 8 3 9 3 10 3
>
5 1 5 3 6 1 6 4 7 1
7 3 7 4 8 1 8 2 9 1
9 2 9 4 10 1 10 4
TOTAL NUMBER OF MOLECULAR STRUCTURES: 1
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 0.000000 0.000000 0.000000
2 C 2.583394 0.000000 -0.913367
3 C -1.291698 -2.237285 -0.913367
4 O 0.000000 0.000000 2.305466
5 H 2.583394 0.000000 -2.971279
6 H 3.553503 1.680278 -0.227396
7 H 3.553503 -1.680278 -0.227396
8 H -1.291698 -2.237285 -2.971279
9 H -0.321588 -3.917563 -0.227396
10 H -3.231915 -2.237285 -0.227396