The ABINIT Users Mailing List ( CLOSED )

[Kunio Nishida <mm02191@murata.co.jp>]

Dear abiniters,

I would like to ask some questions regarding
"Finite electric field calculation".

We have done some geometric optimization works under
"Finite electric field" conditions by referencing Test_v4/t78.in.

key parts of our *in file:

   | # Finite electric field calculation
   | berryopt    4
   |     nsym    1
   |    rfdir    1 1 1
   |   efield    0.0 0.0 1.0d-4
   |   toldfe    1.0d-12
   | 
   | # geometry optimization
   |   ionmov    2
   |  optcell    2
   |  strfact  100.
   |   tolmxf    1.d-6

By using abinis, the geometry was converged as usual, except for long
calculation time.
The results we got seems very reasonable for us.

The questions are:

1. Had we done right things?

   Regarding "Finite electric field calculation", only a little
   informations are available. We wonder if 'ABINIT' can be used like
   this.

2. What is the capability of "Finite electric field calculation"?

   Can we calculate respfuns too?

3. Do you have a plan to parallelize "Finite electric field
   calculation"?

Thanks in advance.

------
| Kunio Nishida         | 2288 Ooshinohara, Yasu, Yasu, Shiga 520-2393 JAPAN 
| 
|                       | Yasu branch, Murata Mfg., Co. Ltd.                 |
| Functional Material   | phone:     +81-77-586-8363                         |
| Research Division     | facsimile: +81-77-587-1923                         |
| Murata Mfg., Co. Ltd. | email:     mm02191@murata.co.jp                    |