[gpaw-users] Ceria 1s core-hole

Mon Jun 13 15:45:21 CEST 2016

Hi Jens,

I am just trying the new generator with GPAW 1.0

If I run the Ce setup ( no core hole), the calculation runs fine. However, with a setup that has half core hole I am getting an error:

................
rank=17 L31:   File "/home/gjones/modulefiles/gpaw-1.0.1b1-1/share/apps/gjones/python_2.7.6/lib/python2.7/site-packages/gpaw/setup_data.py", line 535, in startElement
rank=17 L32:     setup.core_hole_e = float(attrs['eig'])
rank=17 L33: ValueError: could not convert string to float: None
rank=03 L31:   File "/home/gjones/modulefiles/gpaw-1.0.1b1-1/share/apps/gjones/python_2.7.6/lib/python2.7/site-packages/gpaw/setup_data.py", line 535, in startElement
rank=03 L32:     setup.core_hole_e = float(attrs['eig'])
rank=03 L33: ValueError: could not convert string to float: None
GPAW CLEANUP (node 17): <type 'exceptions.ValueError'> occurred.  Calling MPI_Abort!
GPAW CLEANUP (node 3): <type 'exceptions.ValueError'> occurred.  Calling MPI_Abort!
...........................

This also happens with older version of GPAW I have also tried.

Thanks
Glenn

From: Jens Jørgen Mortensen [mailto:jensj at fysik.dtu.dk]
Sent: 03 June 2016 04:02 PM
To: Glenn Jones; gpaw-users at listserv.fysik.dtu.dk
Subject: Re: [gpaw-users] Ceria 1s core-hole

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

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