[gpaw-users] Positive and negative part of the wavefunction + electrostatic potential

[Anders Hellman]

Hi Andrew,

Thanks a million! It works fine now.

Cheers,
Anders




On Oct 4, 2011, at 10:19 AM, Andrew Peterson wrote:

> Are you calling it on a saved .gpw file? If so, you probably need to 
> call restore_state, as in:
> 
> from gpaw import restart
> atoms, calc = restart('out.gpw')
> calc.restore_state()
> v = calc.hamiltonian.vHt_g * units.Hartree
> 
> Best,
> Andy
> 
> 
> 
> On 10/04/2011 01:04 AM, Anders Hellman wrote:
>> Hi Andrew,
>> 
>> Looks promising. However, I must be doing something wrong. Writing calc.hamiltonian.vHt_g gives me nothing. It seems to be not callable. Do I need something more?
>> 
>> Cheers,
>> Anders
>> 
>> 
>> 
>> On Oct 4, 2011, at 9:49 AM, Andrew Peterson wrote:
>> 
>>> Hi Anders,
>>> 
>>> On 10/04/2011 12:12 AM, Anders Hellman wrote:
>>>> Thanks once again. I am already pick out the stuff.
>>>> 
>>>> I have had a quick look at the .get_effective_potential(), however, the routine does the summing further down in the code. If you have some qucik fix I would appreciate it very much.
>>>> 
>>>> I would need to get just the electrostatic (Coulomb) potential out, and I think that having separate handles for getting both the electrostatic and xc-poential could be useful for many other GPAW users.
>>> The (pseudo) electrostatic potential can be pulled from GPAW with:
>>> 
>>> from ase import units
>>> from gpaw import GPAW
>>> calc = GPAW(...)
>>> v = calc.hamiltonian.vHt_g * units.Hartree
>>> 
>>> It's definitely not obvious how to do that; we should add something to
>>> the documentation. I also agree it would be good to have a separate
>>> .get_...() method for pulling out the electrostatic potential.
>>> 
>>> A while ago I repeated an old Dacapo example (made originally by John
>>> Kitchin) that shows how the dipole correction works and how to extract
>>> the electrostatic potential from both codes, and compared the GPAW and
>>> DACAPO results. I've been meaning to put this in a form that could go on
>>> the GPAW website, but in the meantime I will link to a PDF I made, in a
>>> form inspired by Dr. Kitchin. Others will likely find it useful.
>>> 
>>> http://dl.dropbox.com/u/2530436/gpaw-users/dipole.pdf
>>> 
>>> Best,
>>> Andy
>>>> 
>>>> 
>>>> Cheers,
>>>> Anders
>>>> 
>>>> 
>>>> On Oct 4, 2011, at 9:03 AM, Jussi Enkovaara wrote:
>>>> 
>>>>> On 2011-10-04 09:49, Anders Hellman wrote:
>>>>>>> wf = calc.get_pseudo_wave_function(band=0, kpt=0)
>>>>>>> write('wf_real.cube', atoms, data=wf.real)
>>>>>>> write('wf_imag.cube', atoms, data=wf.imag)
>>>>>>> 
>>>>>> Thanks, I will try this. The reason for my confusion is that I always thought that at the Gamma point the wavefuncton is real, no matter if I have several of k-points.
>>>>> That might actually be the case, however, the wave functions have the same data
>>>>> type for all k-points, and therefore also the type of Gamma point wf is complex,
>>>>> the imaginary part is just zero. The code in "write" function checks only the data
>>>>> type, and takes absolute value for complex typed data.
>>>>> 
>>>>> Best regards,
>>>>> Jussi
>>>> _______________________________________________
>>>> gpaw-users mailing list
>>>> gpaw-users at listserv.fysik.dtu.dk
>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>> -- 
>>> ------------
>>> Andrew Peterson
>>> andy.peterson at stanford.edu
>>> aap at alum.mit.edu (permanent)
>>> 
> 
> -- 
> ------------
> Andrew Peterson
> andy.peterson at stanford.edu
> aap at alum.mit.edu (permanent)
>