Selected Function

Metal (Y/N)

Spin Polar’n (Y/N)

SCF Minimizer (Occ: Y/N)

Optimize (Y/N)

Calculated Parameters [Å]

B-Bout

δB

a

δa

LDA-CA-PZ

Yes

Yes

DM—Yes

Yes

1.6022

0.0278

4.0334

0.0666

LDA-CA-PZ

Yes

Yes

AB—No

Yes

1.6020

0.0280

4.0304

0.0696

LDA-CA-PZ

Yes

No

DM—Yes

Yes

1.6022

0.0278

4.0307

0.0693

LDA-CA-PZ

No

No

DM—Yes

Yes

1.6180

0.0120

4.0549

0.0451

LDA-CA-PZ

No

Yes

DM—Yes

Yes

1.6210

0.0090

4.0571

0.0429

LDA-CA-PZ

No

Yes

AB—Yes

Yes

1.6210

0.0090

4.0571

0.0429

LDA-CA-PZ

No

Yes

DM—No

Yes

1.6023

0.0277

4.0334

0.0666

LDA-CA-PZ

No

Yes

AB—No

Yes

1.6022

0.0278

4.0334

0.0666

LDA-CA-PZ

Yes

Yes

AB—Yes

No cell

1.6424

−0.0124

4.1000

0.0000

LDA-CA-PZ

Yes

No

AB—Yes

No cell

1.6359

−0.0059

4.1000

0.0000

LDA-CA-PZ

No

No

AB—Yes

No cell

1.6401

−0.0101

4.1000

0.0000

LDA-CA-PZ

No

Yes

AB—Yes

No cell

1.6425

−0.0125

4.1000

0.0000

LDA-CA-PZ

Yes

Yes

AB— No

No at all

1.6302

−0.0002

4.1000

0.0000

LDA-CA-PZ

Yes

No

AB—No

No at all

1.6300

0.0000

4.1000

0.0000

LDA-CA-PZ

No

No

AB—Yes

No at all

1.6300

0.0000

4.1000

0.0000

LDA-CA-PZ

No

Yes

AB—Yes

No at all

1.6302

−0.0002

4.1000

0.0000

GGA-PBE

Yes

No

DM—Yes

Yes

1.6151

0.0149

4.0634

0.0366

GGA-PBE

No

No

DM—Yes

Yes

1.6302

−0.0002

4.0871

0.0129

GGA-PBE

No

Yes

DM—Yes

Yes

1.6359

−0.0059

4.0923

0.0077

LDA + U-CA-PZ

No

Yes

DM—Yes

Yes

1.6307

−0.0007

4.0756

0.0244

LDA + U-CA-PZ

Yes

Yes

DM—Yes

Yes

1.6068

0.0232

4.0392

0.0608

LDA + U GGA-PBE

No

Yes

DM—Yes

Yes

1.6484

−0.0184

4.1157

-0.0157

LDA + U GGA-PBE

No

Yes

DM—No

Yes

1.6204

0.0096

4.0793

0.0207

LDA + U GGA-PBE

Yes

Yes

AB—No

Yes

1.6280

0.0020

4.0870

0.0130

LDA + U GGA-PBE

No

Yes

AB—No

Yes

1.6204

0.0096

4.0794

0.0206

HF-LDA-CA-PZ

No

No

AB—Yes

No cell

1.6559

−0.0259

4.1000

0.0000

HF-LDA-CA-PZ

No

Yes

AB—Yes

No cell

1.6566

−0.0266

4.1000

0.0000

sX-LDA-CA-PZ

No

No

AB—Yes

Yes

1.6291

0.0009

4.0791

0.0209

sX-LDA-CA-PZ

No

Yes

AB—Yes

Yes

1.6352

−0.0052

4.0845

0.0155

B3LYP*

No

No

AB—Yes

No cell

1.6404

−0.0104

4.1000

0.0000

B3LYP*

No

Yes

AB—Yes

No cell

1.6446

−0.0146

4.1000

0.0000

B3LYP*

No

No

AB—Yes

No at all

1.6302

−0.0002

4.1000

0.0000

HSE06

No

No

AB—Yes

Yes

1.6215

0.0085

4.0569

0.0431

HSE06

No

Yes

AB—Yes

Yes

1.6360

−0.0060

4.0830

0.0170