[Pw_forum] Fluorine and PBE PAW/US

Benjamin Smith benjamin.smith85 at btinternet.com
Mon Sep 15 11:41:06 CEST 2014


I have been running tests of PBE pseudopotentials using an F2 molecule within a cubic box.  For pbe-n-kjpaw, pbe-n-rrkjus and both of their relativistic equivalents, the convergence graph is very strange.  There is not a smooth decline in the graph, it actually dips to a minimum around 35Ry, and does not satisfactorily converge until around 70Ry.  I have not seen a graph such as this for convergence before, any advice would be appreciated.

Here is my input:
    outdir = '/home/chemeng/Benjamin/PVDF/test',
    ibrav= 1, celldm(1) =10, nat=2, ntyp= 1,
 ecutwfc = 100 ,
F 18.998 F.pbe-n-rrkjus_psl.0.1.UPF
F        0.000000000  0.00000000   0.000000000
F        0.0 0.0 0.268
K_POINTS automatic
4 4 4 0 0 0


Benjamin Smith
Visiting Researcher
Chemical and Process Eng.
Uni. of Strathclyde
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