[gpaw-users] Na with 9 explicit electrons

[Marcin Dulak]

Hi,

this is how to generate the setup (in bash):
XC=BLYP

minpot=2.33
mincc=2.23
h=0.56
fe=1.72
mins=2.27
minp=2.30
mind=2.34

gpaw-setup -v f,${minpot} --compensation-charge-radius=${mincc} 
--filter="${h},${fe}" -r ${mins},${minp},${mind} --empty-state='3p' 
--core='[He]2s' -f ${XC} Na

It has been tested on bulk, has not been used for anything published yet.
crystal_structure_data = {
    'vasp': {
    'Na': {
    'sc': {'a': 3.413, 'B': 6.14, 'kpts': [15, 15, 15], 'epa': -1.191308},
    'hcp': {'a': 3.743, 'c/a': 1.634, 'B': 7.91, 'kpts': [13, 8, 10], 
'epa': -1.310322},
    'diamond': {'a': 7.585, 'B': 2.86, 'kpts': [9, 9, 8], 'epa': -0.973283},
    'fcc': {'a': 5.297, 'B': 7.62, 'kpts': [13, 13, 9], 'epa': -1.309422},
    'bcc': {'a': 4.199, 'B': 7.82, 'kpts': [13, 13, 13], 'epa': -1.309527},
    },
    },
    'gpaw': {
    'Na': {
    'sc': {'a': 3.413, 'B': 6.04, 'kpts': [15, 15, 15], 'epa': -1.203521},
    'fcc': {'a': 5.297, 'B': 7.53, 'kpts': [13, 13, 9], 'epa': -1.321553},
    'bcc': {'a': 4.200, 'B': 7.84, 'kpts': [13, 13, 13], 'epa': -1.321677},
    },
    },
},
epa is energy per atom. Both vasp and gpaw use width 0.1 eV, gpaw uses 
h=0.08, convergence = {'eigenstates': 1.0e-10, 'energy': 5.0e-8}.
vasp uses Na_pv potential (7 electrons).
Reference bcc values are on 
https://wiki.fysik.dtu.dk/gpaw/setups/bulk_tests.html

Best regards,

Marcin

Ondrej Marsalek wrote:
> On Tue, May 17, 2011 at 13:33, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk> wrote:
>   
>> By the way I have a Na setup with 7 electrons (is it enough?).
>>
>>     
>
> Interesting. Could you send me the command line in case it is different from
>
> gpaw-setup -f BLYP Na -c '[He]2s'
>
> and say whether you have tested it somehow and what was it used for?
>
> Thanks a lot,
> Ondrej
>
>
> On Tue, May 17, 2011 at 08:09, Ondrej Marsalek
> <ondrej.marsalek at gmail.com> wrote:
>   
>> Hi,
>>
>> I would like to run simulations with water and Na+. For that, I will
>> need a setup with 9 explicit electrons, rather than 1. Does anyone
>> have any experience with that? I can create the setup by specifying 2
>> core electrons, but I have no idea how good the resulting setup is?
>> Has anyone tested that? If not, how do I test it to make sure it is a
>> good setup? Specifically, such setup will probably need a finer grid.
>>
>> Thanks,
>> Ondrej
>>
>>     
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>   

-- 
***********************************
 
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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