# Total Energy vs Energy Cut Off convergence

Why is my plot of 'Total Energy vs Energy cut off' is jagged. Previously ecutwfc was kept at 40, 60 and now 80. But still I am unable to figure why isn't it converging. Where as 'Total Energy vs K points' show convergent behavior.

 &CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '../../tmp' ,
pseudo_dir = '../../pseudo' ,
prefix = 'Pt' ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 7.5828,
nat = 1,
ntyp = 1,
ecutwfc = 80 ,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'mp' ,
/
&ELECTRONS
/
&IONS
/
&CELL
cell_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Pt  195.07800  Pt.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS alat
Pt    0.000000000    0.000000000    0.000000000
K_POINTS automatic
8 8 8  0 0 0


Edit 1:
Changing 'ecutwfc' ranging between 6-40 in the intervals of 2 gives very good convergence.

Why doesn't this happen in other plot where it ranges from 20-80 in the intervals of 1?

• +1 Something to note is that the scale of the k-point convergence plot is 350 mRy, while the scale of the energy cutoff convergence is over an order of magnitude smaller at 20 mRy. Perhaps your numerical parameters are not tight enough to resolve an energy of the order of 1 mRy in the first plot, hence the erratic shape of the curve? Oct 2, 2021 at 11:25
• @ProfM May be seems right. When I took ecutwfc ranging from 6 - 40 in the intervals of 2, I got excellent convergence. Please look at the edit. I believe it has something to do with precision? Oct 2, 2021 at 12:39
• The increments on your first plot (.002) are 25x smaller than on the second plot (.05). Try redoing the second plot starting with 6 k-points or the change the scale on the first plot and you should find they look fairly similar.
– Tyberius
Oct 2, 2021 at 12:51
• @Tyberius I didn't understand why you're comparing energy convergence to k-point ocnvergence? Oct 2, 2021 at 13:24
• You have to look at the scale. On your new plot, each increment is 1 Ry, the original plot has increments of .002 Ry, 500 times smaller. The same oscillations are still there, you just can't see them on that large a scale. Whether energy differences of that size are converged enough depends on the application.
– Tyberius
Oct 2, 2021 at 14:24