[CPMD-list] wannier centers (ASCII)

[Alessio Alexiadis]

Hi everybody,

Sorry if the previous post wasn't readable. I hope this is OK.
I'm trying to calculate the Wannier centres of a benzene molecule (actually I'm just repeating one exercise that was proposed at the recent Tutorial on Ab Initio MD at Lyon ).



The input file is



&CPMD

RESTART WAVEFUNCTION LATEST

PROPERTIES

DIPOLE DYNAMICS WANNIER

&END



&DFT

NEWCODE

FUNCTIONAL BLYP

&END



&SYSTEM

ANGSTROMS

SYMMETRY

0

CELL

8.0 1.0 1.0 0 0 0

CUTOFF

70.0

&END



&PROPERTIES

LOCALIZE

&END



&ATOMS

*C_MT_BLYP.psp

LMAX=P

6

3.7871639 4.9983094 4.2990772

3.7871639 4.9983094 5.6975945

4.9983094 4.9983094 3.6002682

6.2094549 4.9983094 4.2990772

6.2094549 4.9983094 5.6975945

4.9983094 4.9983094 6.3964035



*H_MT_BLYP.psp

LMAX=S

6

4.9983094 4.9983094 2.5109514

7.1526619 4.9983094 3.7545246

7.1526619 4.9983094 6.2421471

4.9983094 4.9983094 7.4856674

2.8439569 4.9983094 6.2420942

2.8439569 4.9983094 3.7545246

&END

But the Wannier centres calculated are all NaN . I remember the same input file worked during the tutorial so I do not understand what is going on (maybe I did a little change to the original file and I do not remember it)



This is part of the output file:



****************************************************************

LOCALIZATION OF WAVEFUNCTION 

FUNCTIONAL: VANDERBILT |M|^2

OPTIMISATION: JACOBI ROTATION

CONVERGENCE CRITERIA: 1.0000E-08

MAXIMUM # OF STEPS: 2000

RANDOMIZATION AMPLITUDE: 0.0000E+00

STEP SIZE: 1.0000E-01

OPERATOR: 1 X WEIGHT/L^2= 1.0000

OPERATOR: 2 Y WEIGHT/L^2= 1.0000

OPERATOR: 3 Z WEIGHT/L^2= 1.0000



****************************************************************

**** CENTERS AND SPREAD BEFORE THE OPTIMIZATION ****



FILE WANNIER_CENTER EXISTS, NEW DATA WILL BE APPENDED

FILE IONS+CENTERS.xyz EXISTS, NEW DATA WILL BE APPENDED



****************************************************************

* WANNIER CENTERS <X^2> - <X>^2 *

****************************************************************

0.0000 0.0000 -15.1178 2.4652

0.0000 0.0000 -15.1178 2.6735

0.0000 0.0000 -15.1178 2.6646

-0.0001 0.0000 0.0000 2.9817

-15.1178 0.0000 -15.1177 2.9311

-0.0001 0.0000 -15.1176 3.0166

-0.0001 0.0000 -15.1178 3.2507

-15.1178 -15.1178 -15.1178 2.6803

-15.1176 -15.1178 -15.1177 2.9322

0.0000 0.0000 -0.0002 2.8610

-15.1178 -15.1178 -15.1178 2.7837

-15.1178 -15.1178 -0.0004 2.9833

-15.1176 -15.1178 -0.0002 3.0082

0.0000 0.0000 -15.1178 2.8472

-15.1178 -15.1178 0.0000 2.8362



TOTAL SPREAD OF THE SYSTEM 42.9154

****************************************************************





****************************************************************

* WANNIER CENTERS <X^2> - <X>^2 *

****************************************************************

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674

NaN NaN NaN 4.1674



TOTAL SPREAD OF THE SYSTEM 62.5116

****************************************************************
By the way, there is a second question. How can have only some Wannier function?

The keyword WANNIER WFNOUT ALL works but if I try something like

WANNIER WFNOUT LIST

1 2 3

or WANNIER WFNOUT

1 2 3

it doesn't work. Does anybody know the correct syntax?

Thanks

Alessio