[gpaw-users] Ceria 1s core-hole

[Jens Jørgen Mortensen]

On 05/27/2016 10:30 AM, Glenn Jones via gpaw-users wrote:
>
> Hi,
>
> I am trying to generate a Ce setup with half and full core-hole. I am 
> just using the basic command (see below), which gives a general 
> diagonalise error: 353 (note this also happens if I try to generate 
> the setup without a core-hole) . Is there a flag I am missing for 
> generating f electron setups?
>

Unfortunately the old gpaw-setup PAW datatset generator does not like 
f-electrons.  The new one handles those better.  Try this:

     $ gpaw dataset Ce -f PBE -sw --no-check --core-hole=1s,0.5 -t hch1s

We have still not fully transitioned to the new generator, so I can 
guarantee that it works, so test carefully!

Jens Jørgen

> Thanks
>
>
> Glenn
>
> [gjones at uheshe core-hole-gen]$ 
> $HOME/modulefiles//gpaw-0.11.0.12749-1/usr/bin/gpaw-setup -f PBE Ce 
> --name hch1s –core-hole=1s,0.5
>
> Scalar-relativistic atomic PBE calculation for Ce (Cerium, Z=58)
>
> Core hole in 1s state (1s occupation: 1.5)
>
> 900 radial gridpoints.
>
> |------------------------------------------------|
>
> |------------------------------------------------|
>
> Converged in 25 iterations.
>
> Energy contributions:
>
> -------------------------
>
> Kinetic:    +8555.268615
>
> XC:          -198.590935
>
> Potential: -16470.384012
>
> -------------------------
>
> Total:      -8113.706331
>
> state      eigenvalue         ekin rmax
>
> -----------------------------------------------
>
> 1s^1.5 : -1492.903876  1912.422953 0.016
>
> 2s^2.0 :  -240.907583   408.509476        0.089
>
> 2p^6.0 :  -216.926390   380.435072 0.071
>
> 3s^2.0 :   -52.316039   123.146508 0.253
>
> 3p^6.0 :   -44.541571   113.661381 0.247
>
> 3d^10.0:   -33.225584   104.515737 0.203
>
> 4s^2.0 :   -10.817527    37.761925 0.587
>
> 4p^6.0 :    -8.244960    33.150858 0.611
>
> 4d^10.0:    -4.469930    26.395743 0.642
>
> 5s^2.0 :    -1.715590     8.538359 1.349
>
> 5p^6.0 :    -1.057484     6.436049 1.508
>
> 4f^1.0 :    -0.472351    14.197631 0.683
>
> 5d^1.0 :    -0.256993     2.824019 2.033
>
> 6s^2.0 :    -0.244623     1.242518 3.505
>
> -----------------------------------------------
>
> (units: Bohr and Hartree)
>
> Generating PAW setup
>
> Cutoffs:
>
> rc(s)=1.000
>
> rc(p)=1.000
>
> rc(d)=1.000
>
> rc(f)=1.000
>
> rc(vbar)=0.900
>
> rc(comp)=1.000
>
> rc(nct)=1.000
>
> Kinetic energy of the core states: 0.000000
>
> Charge: 0.5
>
> Core electrons: 0.0
>
> Valence electrons: 57.5
>
> Pseudo-core charge: 0.000000
>
> Shape function alpha=10.000
>
> Pseudo-electron charge 26.8181666174
>
> state    eigenvalue         norm
>
> --------------------------------
>
> 1s(1) : -1492.903876     0.000000
>
> 2s(2) :  -240.907583     0.000000
>
> 3s(2) :   -52.316039     0.004705
>
> 4s(2) :   -10.817527     1.381702
>
> 5s(2) :    -1.715590     1.061064
>
> 6s(2) :    -0.244623     1.006728
>
> 2p(6) :  -216.926390     0.000000
>
> 3p(6) :   -44.541571     0.002564
>
> 4p(6) :    -8.244960     0.866548
>
> 5p(6) :    -1.057484     0.968328
>
> 3d(10):   -33.225584     0.001830
>
> 4d(10):    -4.469930     0.715062
>
> 5d(1) :    -0.256993     0.977511
>
> 4f(1) :    -0.472351     0.738705
>
> *f    :     0.527649
>
> --------------------------------
>
> Diagonalizing with gridspacing h=0.050
>
> state   all-electron     PAW
>
> -------------------------------
>
> general_diagonalize error: 353
>
>
>
> If the reader of this email is not the intended recipient(s), please 
> be advised that any dissemination, distribution or copying of this 
> information is strictly prohibited. Johnson Matthey Plc has its main 
> place of business at 5th Floor, 25 Farringdon Street, London (0207269 
> 8400).
>
> Johnson Matthey Public Limited Company Registered Office: 5th Floor, 
> 25 Farringdon Street, London EC4A 4AB.Registered in England No 33774
>
> Whilst Johnson Matthey aims to keep its network free from viruses you 
> should note that we are unable to scan certain emails, particularly if 
> any part is encrypted or password-protected, and accordingly you are 
> strongly advised to check this email and any attachments for viruses. 
> The company shall not accept any liability with regard to computer 
> viruses transferred by way of email.
>
> Please note that your communication may be monitored in accordance 
> with Johnson Matthey internal policy documentation.
>
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20160603/577cab10/attachment.html>