SCF Convergence Evaluation

This page presents influence of the choice of different parameters on the number of steps in the self-consistent total energy calculation.

G2-1

PBE0 total energy calculation of molecules from the G2-1 set. All systems are calculated in spin-polarized mode, with the default number of bands (left unspecified), unless stated otherwise.

On the plots: the number of self-consistent steps (stats), the total run time, the systems with the largest number of steps, and the number of systems for which convergence succeeded.

In the corresponding tables: the most common value of the total energy (“energy”), and the differences (run - “energy”). The dot sign denotes the above difference below a threshold (same as the printed precision of “energy” in eV), and “N/A” denotes a convergence failure. Only the systems that fail to converge or converge to a total energy above the threshold are given in the tables.

Calculator used: GPAW mode=’fd’ (see gpaw/test/big/scf/g2_1_pbe0_fd.py)

../../_images/scf_g2_1_pbe0_fd_calculator_steps.png
formula energy 0 1 2 3 4 5
SO2 -17.476
N/A

DeltaCodesDFT

PBE total energy calculation of bulk systems from http://molmod.ugent.be/DeltaCodesDFT

All systems are calculated in spin-polarized mode, with the number of bands specified as nbands=-5, unless stated otherwise. Corresponding dacapo https://wiki.fysik.dtu.dk/dacapo results given for comparison.

The runs marked with “initial cg iter N” perform N eigensolver=cg iterations before switching to the selected eigensolver. Those initial iterations are included in the final reported number.

Calculator used: GPAW mode=PW() (see gpaw/test/big/scf/dcdft_pbe_pw.py)

../../_images/scf_dcdft_pbe_pw_calculator_steps.png
formula energy 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
Ni -28.695 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-5187.904
Pt -25.006 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-4812.671
Ru -18.454 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-1347.720
Na -3.894 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-45.967
Nb -20.145
N/A N/A N/A N/A N/A N/A N/A
N/A
-3189.875
Al -14.759
-211.237
C -35.692
-585.639
Li -5.698
-68.395
Re -23.144 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-1611.309
Pd -14.794 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-4211.332
Ti -12.946 N/A N/A N/A N/A N/A N/A N/A
N/A
-3171.596
Te -9.538
-7985.804
Rh -28.533 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-3361.593
Ta -19.694 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-3847.284
Be -7.405
-106.523
Ba -3.727 N/A
-2450.764
Bi -26.645
-15113.903
Cd -1.295
-3122.163
Fe -17.593
-1643.706
Br -12.781
N/A
H -13.382
-50.039
Hf -14.965 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
 
Hg -1.192 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
 
He 0.053 N/A
 
Cl -14.038
-3472.887
Mg -2.962 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-2153.157
B -79.278
-929.767
F 13.625
-5305.156
I -11.801
N/A
Sr -6.563 N/A
-3817.319
K -2.121
-1558.195
Mn -38.563 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A
N/A N/A
-2489.619
O -4.253
-1735.027
Ne 0.633 N/A
 
Kr -0.075
-2617.943
S -3.463
-316.805
Sn -7.330 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-4417.582
W -23.060 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-1232.176
V -16.941 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-3897.939
Y -9.285
-2373.172
Sb -24.185 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-15934.863
N -39.088
-2129.180
Os -22.074 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-1797.284
Sc -9.250 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-2557.961
Zn -2.135 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
 
Co -15.764
N/A
-2162.877
Ge -9.008
-5693.874
Ag -10.598 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-5158.329
P -42.671
-1908.338
Ca -7.679 N/A
-4060.606
Ir -36.837 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-4147.771
Si -10.795
-259.161
Xe -0.441
-4717.494
As -27.925
-19901.600
Ar 0.225 N/A
 
Au -12.242
-5544.388
Cu -13.603
-6678.386
Ga -23.005
-19340.092
Cs -1.661
-716.967
Cr -18.557 N/A N/A N/A N/A N/A
N/A N/A N/A
N/A N/A
-4726.413
Mo -22.280 N/A N/A N/A N/A N/A N/A N/A N/A
N/A
-771.973
Zr -14.535 N/A N/A N/A N/A N/A N/A N/A N/A
N/A