[gpaw-users] FW: GLLB-SC in LCAO mode

[Xiaoming Wang]

Hi,

The gpaw-1.0.0 works for GLLBSC in LCAO mode now, I used the wrong version.
So is it possible to get the band structure with GLLBSC, not only the band
gap?

Best,
Xiaoming

-----Original Message-----
From: gpaw-users-bounces at listserv.fysik.dtu.dk
[mailto:gpaw-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Xiaoming Wang
via gpaw-users
Sent: Tuesday, April 12, 2016 4:10 PM
To: gpaw-users at listserv.fysik.dtu.dk
Subject: [gpaw-users] FW: GLLB-SC in LCAO mode

Hi, 

With gpaw-1.0.0, I got the same error with LCAO mode. Is it fixed?

By the way, is it possible to get the band structure with GLLBSC, not only
the band gap?

Best,
Xiaoming Wang
Postdoc
Rutgers U 

-----Original Message-----
From: gpaw-users-bounces at listserv.fysik.dtu.dk
[mailto:gpaw-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Ask Hjorth
Larsen
Sent: Wednesday, September 2, 2015 12:18 PM
To: Christopher Patrick
Cc: gpaw-users at listserv.fysik.dtu.dk
Subject: Re: [gpaw-users] GLLB-SC in LCAO mode

Fixed in r13143.

Please verify it carefully, comparing to a similar real-space calculation.

Best regards
Ask

2015-09-02 17:12 GMT+02:00 Christopher Patrick <chripa at fysik.dtu.dk>:
> Dear all,
>
> I would be interested to know whether one can perform calculations 
> with the GLLB-SC functional in LCAO mode.
>
> Based on the attached simple script and the latest GPAW version from 
> the svn, it would seem that one cannot; the calculation fails when 
> calculating the derivative discontinuity with the error,
>
> File "si.py", line 19, in <module>
>     EKs, Dxc = response.calculate_delta_xc_perturbation()
>   File
"/home/niflheim/chripa/gpaw_latest/gpaw/gpaw/xc/gllb/c_response.py", line
367, in calculate_delta_xc_perturbation
>     gaps.append(self.calculate_delta_xc_perturbation_spin(s))
>   File
"/home/niflheim/chripa/gpaw_latest/gpaw/gpaw/xc/gllb/c_response.py", line
328, in calculate_delta_xc_perturbation_spin
>     self.wfs.add_orbital_density(nt_G, kpt, lumo_n)
> AttributeError: LCAOWaveFunctions instance has no attribute
'add_orbital_density'
>
> which I guess means that the LCAOWaveFunctions instance has no 
> attribute 'add_orbital_density' :(
>
> Thanks for any help,
>
> Christopher Patrick
>
> Postdoc, DTU Physics
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> gpaw-users at listserv.fysik.dtu.dk
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