[gmx-users] construct electron density from file WANNIER_CENTER

[Yunan Yan]

Dear all,

I am simulating a system with Gromacs/CPMD and have the output files
WC_SPREAD and WANNIER_CENTER from CPMD. Now I need
construct the electron density from them. Would some one please
tell me how to do that? Thanks a lot in advance.

The following is the content of file WC_SPREAD:
      1      46
   2.995255    1.518416             NaN    3.452960            NaN
3.825664
   3.455738    3.351803    4.538752    3.243212    3.162206    2.633778
   2.703885    3.912722    3.160739    4.150385    2.848480    3.639031
   3.029370    2.757912    2.755689    4.546809    3.521900    2.878332
   3.361412    3.463639    3.299538    3.673122    5.782724    3.017100
   5.238350    5.729131    5.823191    5.429136    5.430014    3.503336
   4.516876    1.521022    4.570573    2.501322    5.488866    4.088971
   5.682467    5.847414    7.149835    7.049785
....
....

PS: what do the NaNs mean? Can I construct the density with them?

Best wishes,
Yun-an Yan