605

Degenerate orbitals of d state of chemical elements on Akai KKR code

Last Post : April 01, 2024 (Mon) 01:22:17

0

Mariem

602

マフィンティン半径に関する質問

Last Post : April 03, 2024 (Wed) 16:13:43

2

久木田　真治

600

compile AkaiKKR on GPU

Last Post : February 22, 2024 (Thu) 04:02:53

0

Jerry Lee

598

How to calculate magnetic exchange parameters?

Last Post : December 08, 2023 (Fri) 05:00:55

0

YAOSHUNWEI

597

determining lattice constant

Last Post : September 29, 2023 (Fri) 19:17:23

0

TISKAR MUSTAPHA

592

How to convert spc into a E-vs.-k ASCII matrix?

Last Post : August 28, 2023 (Mon) 10:58:50

4

Jerry Lee

591

spc calculation problem

Last Post : May 15, 2023 (Mon) 18:45:15

0

XingYu Su

589

jkkr not implemented

Last Post : December 17, 2023 (Sun) 02:37:48

1

kristofer

587

optical properties

Last Post : December 18, 2022 (Sun) 20:15:12

0

Amahouch Addelhamid

579

error in spc calculation

Last Post : September 21, 2022 (Wed) 01:44:25

1

Md. Jafrul Sadique Hossain

578

err in potenv...type not found

Last Post : September 28, 2022 (Wed) 14:04:20

3

Jerry Lee

576

Installation Akai kkr package

Last Post : September 01, 2022 (Thu) 11:29:05

1

Md. Jafrul Sadique Hossain

574

Installation Akai kkr package

Last Post : August 31, 2022 (Wed) 15:42:27

1

Md. Jafrul Sadique Hossain

571

Installation on windows

Last Post : August 30, 2022 (Tue) 12:46:09

1

Md. Jafrul Sadique Hossain

570

error message (wrn in readin .... illegal input:check the following or preceding cards)

Last Post : October 26, 2022 (Wed) 00:08:35

2

Shuotong Zong

568

Problem in go

Last Post : August 16, 2022 (Tue) 17:21:40

1

Shuotong Zong

565

f-electrons treatment in AkaiKKR

Last Post : February 15, 2023 (Wed) 19:46:29

1

ibrahim

562

NdFe11Ti input

Last Post : June 06, 2022 (Mon) 23:51:55

2

ibrahim

561

kkr-sic and exchange parameters Jij

Last Post : August 04, 2022 (Thu) 00:33:35

1

Ze-Li Xu

558

価電子の電荷分布密度の可視化について

Last Post : May 11, 2022 (Wed) 12:55:39

2

鹿子木　将明

556

Density of state of SnO2 co-doped

Last Post : March 05, 2022 (Sat) 19:30:03

0

Mariem

549

Elastic constants

Last Post : December 17, 2021 (Fri) 16:27:02

3

Ivan Lobzenko

547

strange relativistic (sra, srals) DOS

Last Post : January 11, 2022 (Tue) 21:43:08

3

Rafal Topolnicki

541

構造最適化におけるマフィンティン半径について

Last Post : November 19, 2021 (Fri) 13:57:53

4

新德誠也

538

Fermi Energy in insulator/semiconductor

Last Post : November 30, 2021 (Tue) 00:16:55

2

Yohanes Pramudya

536

Energy difference too large for two phases

Last Post : October 14, 2021 (Thu) 20:29:29

0

Hong Jian Zhao

533

About LDA+U or GGA+U calculation

Last Post : October 14, 2021 (Thu) 20:29:50

2

Hong Jian Zhao

529

magnetization calculation for LaFeO3

Last Post : October 11, 2021 (Mon) 20:01:36

3

Hong Jian Zhao

528

PST Converter

Last Post : September 16, 2021 (Thu) 14:33:15

0

garkajorku

527

ost para pst

Last Post : September 15, 2021 (Wed) 20:41:42

0

garkajorku

526

ost to pst

Last Post : September 14, 2021 (Tue) 14:32:01

0

garkajorku

525

PST converter

Last Post : September 13, 2021 (Mon) 20:19:32

0

garkajorku

523

error message ( ***wrn in readin...illegal input: check the following or preceding cards c--- L-point Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL)

Last Post : September 03, 2021 (Fri) 18:06:46

1

Yauheni Talochka

514

How to set Spin up and down in Akai KKR

Last Post : February 09, 2021 (Tue) 17:51:58

0

Changhoon Lee

512

Total DOS (TDOS) and Parial DOS (PDOS)

Last Post : February 15, 2021 (Mon) 21:40:53

3

kristofer

509

How to calculate AFM state (not DLM states)

Last Post : December 29, 2020 (Tue) 23:11:25

2

kristofer

508

Volume Optimization of PbZrO3

Last Post : December 02, 2020 (Wed) 14:12:29

0

Renu

506

fmg can not create a potential data.

Last Post : November 28, 2020 (Sat) 22:50:16

1

Shuotong Zong

504

(Fe8)(Fe14Ni2)O32 lmd calculation

Last Post : November 11, 2020 (Wed) 12:05:16

1

Wakana Ina

497

error message (***wrn in cstate...no convergence for nclr= 26 j= 5)

Last Post : August 28, 2020 (Fri) 17:48:10

0

Changhoon Lee

496

Input for complex crystal structure Gd2Co7

Last Post : August 20, 2020 (Thu) 20:47:44

0

Qais Ali

494

spc plotting

Last Post : August 15, 2020 (Sat) 23:27:09

1

Sushil Auluck

493

How to calculate Gilbert damping constant?

Last Post : June 25, 2020 (Thu) 21:42:32

0

Shen Chenhai

492

Lattice Relaxation

Last Post : May 08, 2020 (Fri) 04:33:10

0

Brahim

490

No convergence during DOS calculation

Last Post : February 20, 2020 (Thu) 21:15:48

0

Huang

489

x band

Last Post : October 21, 2020 (Wed) 05:22:52

1

el aabbassi el habib

483

display partial DOS in output file

Last Post : October 07, 2019 (Mon) 17:49:17

1

Taewon Jin

482

EDB Recovery Tool

Last Post : March 15, 2024 (Fri) 21:54:34

4

sanplusis

478

Problem in band structure calculation: blank *_up.spc and *_dn.spc fine

Last Post : May 23, 2019 (Thu) 13:24:16

0

Yun-Peng Wang

476

Is this blog dead?

Last Post : March 14, 2019 (Thu) 01:54:44

0

Mohammad Saidur Rahman

475

Error xband

Last Post : March 12, 2019 (Tue) 20:57:16

0

Abderrahim maftouh

473

Band structure plotting problem above E-Fermi and symmetry problem.

Last Post : February 19, 2019 (Tue) 21:38:13

0

Sotirios Fragkos

472

spex compile problem

Last Post : February 07, 2019 (Thu) 01:12:52

0

halil

471

go calculation

Last Post : February 06, 2019 (Wed) 21:41:20

0

zahra

470

No convergence during LMD state calculation for ZnO doped with TM.

Last Post : February 05, 2019 (Tue) 01:08:55

0

Mohammad Saidur Rahman

468

Defects in Crystal

Last Post : January 19, 2019 (Sat) 02:43:50

0

Gerhard Meyer

458

Magnetic Moment in LMD state, Improvement on Curie Temperature, Atoms position in the unit cell

Last Post : January 09, 2019 (Wed) 23:47:49

2

Mohammad Saidur Rahman

452

New publication using AkaiKKR

Last Post : June 07, 2019 (Fri) 10:35:08

1

Hitoshi GOMI

446

Band Structure

Last Post : November 16, 2018 (Fri) 18:31:58

0

ali

443

Could AkaiKKR solve questions about High Entropy Alloy?

Last Post : October 18, 2018 (Thu) 00:55:41

1

C.R. Fu

440

to calculate exchange coupling energies Jij

Last Post : October 14, 2018 (Sun) 05:50:10

0

ali

436

Total energy result conpared with VASP is so huge

Last Post : October 13, 2018 (Sat) 15:23:45

2

C.R. Fu

433

KKR法での置換した系の適用範囲について

Last Post : October 02, 2018 (Tue) 09:35:07

2

Manabu Inukai

427

Regarding afm fcc-Fe convergance and higher total energy values compared to bcc fm-Fe

Last Post : May 10, 2019 (Fri) 05:40:14

18

Qais Ali

425

bzqlty parameter

Last Post : September 08, 2018 (Sat) 01:41:40

1

alp

424

Isomer shift of Moessbauer spectroscopy

Last Post : September 03, 2018 (Mon) 20:41:47

0

池田敦俊

422

How to get the exchange interaction paramater

Last Post : August 02, 2018 (Thu) 12:45:37

0

yichuanwu

421

dos graphine

Last Post : July 22, 2018 (Sun) 04:07:20

0

sellam abdellah

420

density of graphite states

Last Post : October 20, 2018 (Sat) 07:12:41

4

sellam abdellah

418

question

Last Post : July 13, 2018 (Fri) 03:46:19

0

mariam

408

No energy minimum lattice in some Cd and Hg alloys

Last Post : July 02, 2018 (Mon) 20:40:01

4

Taewon Jin

402

DOS of bulk Pt3Ti

Last Post : June 26, 2018 (Tue) 06:50:31

1

Noushin Omidvar

400

Surface density of states

Last Post : June 26, 2018 (Tue) 02:51:22

3

Noushin Omidvar

395

moment magnetic zero

Last Post : June 15, 2018 (Fri) 09:16:52

3

houssine

391

no convergence in Transition metal binary alloy with large volume

Last Post : June 12, 2018 (Tue) 23:31:21

3

Taewon Jin

389

Calculation of the density of state and graphite band structure

Last Post : July 13, 2018 (Fri) 05:25:44

2

sellam abdellah

385

problem in moemnt magnetic

Last Post : June 04, 2018 (Mon) 09:50:30

3

houssine

383

Problem in go

Last Post : May 09, 2018 (Wed) 16:24:44

1

ali

381

Errors in Energy

Last Post : May 07, 2018 (Mon) 00:40:41

0

ali

374

problem in moemnt magnetic

Last Post : May 08, 2018 (Tue) 06:53:40

4

houssine

367

Problem in go

Last Post : May 04, 2018 (Fri) 01:15:18

5

ali

364

New publication using AkaiKKR

Last Post : May 06, 2018 (Sun) 04:07:16

4

Hitoshi GOMI

363

parallel question

Last Post : May 06, 2018 (Sun) 11:16:06

1

ddbot

354

Magnetic moment quenched in DOS calculation

Last Post : April 10, 2018 (Tue) 13:13:51

4

Taewon Jin

348

LMD energy

Last Post : March 28, 2018 (Wed) 07:13:46

4

fati

346

Imaginary part of self-energy

Last Post : March 24, 2018 (Sat) 20:02:57

0

Dmitry Pshenay-Severin

340

Band Structure

Last Post : March 23, 2018 (Fri) 13:42:52

3

ali

331

calculation of LMD energy

Last Post : March 22, 2018 (Thu) 01:41:46

4

fati

326

How i remove the fluctuations in DOS graph

Last Post : March 27, 2018 (Tue) 00:11:23

8

fati

323

problem in dos

Last Post : August 27, 2018 (Mon) 05:30:37

4

ali

318

A bug with Rh?

Last Post : February 04, 2018 (Sun) 23:27:59

4

Vitaliy

316

problem in specx

Last Post : February 02, 2018 (Fri) 20:34:11

1

ali

314

The input file of DOS not work

Last Post : January 08, 2018 (Mon) 20:12:54

0

MOUNA

313

k-vectors for spc calculation

Last Post : January 03, 2018 (Wed) 22:31:12

0

MOUNA

312

Fortran runtime error: Bad integer for item 1 in list input

Last Post : December 12, 2017 (Tue) 23:42:11

0

MOUNA

311

Lattice constant of rutile

Last Post : December 07, 2017 (Thu) 08:58:30

0

Hiroyuki Fujita

309

DLM energy

Last Post : December 05, 2017 (Tue) 23:42:23

1

Mehdi

306

Convert cif to AkaiKKR

Last Post : February 17, 2018 (Sat) 20:51:24

1

Saleem Ayaz Khan

304

I found spin moment of iron equal to 0 zero

Last Post : July 16, 2017 (Sun) 12:06:22

1

khadija chafai

302

Occupation n(k)

Last Post : July 07, 2017 (Fri) 20:25:41

0

Stephen Dugdale