[Pw_forum] problem getting electronuc dipole moment

[Mousumi Upadhyay Kahaly]

Dear Sir,

>> running chdens.x
>> &input
>>     nfile = 1
>>     filepp(1)='H2_chdens2'
>>     iflag = 3
>>     plot_out = 1
>>     idpol = 1
>>     output_format = 5
>> /
>
>
> The dipole moment is not calculated with all values of output_format. A
warning message appears in the output if the dipole is not calculated.

          Thank you for your suggestion. With output_format 4, for H2
molecule system, it works.

          When I used the output_format 5, then no warning msg was
printed. But with option 3, the warning msg is printed.

          In my case, possible other output format option is
output_format 4. For Cd-di-acetate, using "output_format = 4" I get the
warning msg as
========================================================================

Writing coordinates on file coord.xyz
     Requested parallelepiped sides :   1.0000  1.0000  1.0000
     Redefined parallelepiped sides :   1.0000  1.0000  1.0000
     Requested parallelepiped origin:   0.0000  0.0000  0.0000
     Redefined parallelepiped origin:   0.0000  0.0000  0.0000
 Warning: the box is too small to calculate dipole
=========================================================================

          Then anyway, it prints out some electronic and ionic dipole
moments. My questions are-

1. With the above warning msg, does the code take into account the whole
charge densities of the system and prints the electronic dipole moment
correctly?

2. Why for the output format 5, neither any warning nor correct electronic
dipole moment is shown?

           Best regards,  mousumi