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