CP2K PBE0 benchmarking for ionic crystals Xiaoming Wang Department of Physics and Astronomy The University of Toledo [email protected]

Materials considered NaCl, CsCl, AgCl, InCl3, Cs2InAgCl6. PBC, Gamma point calculations. Target property: band gap. CP2K 4.1 setups: • All the primary basis sets are DZVP-MOLOPT-SR-GTH from BASIS_MOLOPT. • All the ADMM basis sets are from BASIS_ADMM and BASIS_ADMM_MOLOPT. • All the pseudopotentials are GTH-PBE from GTH_POTENTIALS with q9, q9, q13, q11, q7 for Na Cs, In, Ag, and Cl, respectively. • CUTOFF=250 Ry, REL_CUTOFF=50 Ry. VASP 5.4.4 setups: • PAW potentials (recommended) with 7, 9, 13, 11, and 7 valence electrons for Na Cs, In, Ag, and Cl. • PBE XC • ENCUT=300 eV. (larger than the recommend ENMAX)

cp2k Natoms

PBE

PBE0

cp2k

vasp

adm_small

adm_large

vasp

Literature* 7.13,7.26

NaCl

216

4.93

4.99

7.04

7.03

7.09

InCl3

192

2.94

2.99

4.94

4.97

5.12

AgCl

216

1.26

1.26

2.89

2.91

3.09

CsCl

216

4.82

4.86

6.86

6.81

6.85

CsInAgCl

320

1.14

1.15

2.65

2.63

3.23

ADMM_SMALL

ADMM_LARGE

Cl

cFIT3

pFIT3

Na

cFIT3

pFIT3

Cs

cFIT7

FIT11

In

cFIT9

FIT13

Ag

cFIT9

FIT12

PBE0-TC-LRC of InCl3

3.3

• *PRB 81, 195117,2010, JCP 124, 154709,2006 J. Phys. Chem. Lett. 2017, 8, 772−778 • Note the finite size effect in the present calculations. Literature data were obtained using a converged k mesh. • The Coulomb truncation was not used, since it represents the case with infinite R_c. R_c (A) 5

6

7

8

9

No_TC

Eg (eV) 4.916

4.931

4.935

4.939

4.940

4.943

Checking the CUTOFF/REL_CUTOFF for CP2K InCl3

250/50

400/60

PBE

2.94

2.94

PBE0

4.94

4.94

CsInAgCl

250/50

400/60

600/60

PBE

1.14

1.13

1.13

PBE0

2.65

2.66

2.66

CP2K PBE0 benchmarking for ionic crystals - PDFKUL.COM

CP2K PBE0 benchmarking for ionic crystals. Xiaoming Wang. Department of Physics and Astronomy. The University of Toledo [email protected] ...
Download PDF
315KB Sizes 1 Downloads 277 Views
Report

Recommend Documents

CP2K PBE0 benchmarking for ionic crystals -
CP2K PBE0 benchmarking for ionic crystals. Xiaoming Wang. Department of Physics and Astronomy. The University of Toledo [email protected] ...
CP2K with LIBXSMM - GitHub
make ARCH=Linux-x86-64-intel VERSION=psmp AVX=2. To target for instance “Knights ... //manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL/DBCSR.html).
Benchmarking the benchmarking models
decades and its significance as a practical method in developing critical areas of business is indisputable. It can be said as a management tool for attaining or exceeding the performance goals by learning from best practices and understanding the pr
Benchmarking the Compiler Vectorization for Multimedia Applications
efficient way to exploit the data parallelism hidden in ap- plications. ... The encoder also employs intra-frame analysis when cost effective. ... bigger set of data.
Organic Semiconductor Crystals
"People dream to get lasers that can ignite by simple connection of the film to the power source, but they haven't achieved success yet,"- told Paraschuk.
Client-centric benchmarking of eventual consistency for cloud storage ...
Client-centric benchmarking of eventual consistency for cloud storage systems. Wojciech Golab1, Muntasir Raihan Rahman2, Alvin AuYoung3,. Kimberly Keeton3, Jay J. ... J. López, G. Gibson, A. Fuchs, and B. Rinaldi. YCSB++: benchmarking and performanc
load testing, benchmarking, and application ...
Note that each file's download starts ..... servers, database management systems, ERP systems, transaction .... type of problem (e.g., DNS server vs. the load.
pdf-106\portfolio-performance-measurement-and-benchmarking ...
Page 1 of 11. PORTFOLIO PERFORMANCE. MEASUREMENT AND BENCHMARKING. (MCGRAW-HILL FINANCE & INVESTING) BY. JON A. CHRISTOPHERSON, DAVID R. CARINO, WAYNE E. DOWNLOAD EBOOK : PORTFOLIO PERFORMANCE MEASUREMENT AND. BENCHMARKING (MCGRAW-HILL FINANCE ...
Polymer stabilized chiral nematic liquid crystals for fast ...
Jun 30, 2011 - and perpendicular to the local director), d is the cell gap, Dn is the birefringence (njj À n\), and k is the incident wave- length. Potential devices have been proposed using the flex- oelectro-optic effect7 or dielectrically driven
made-to-measure protein crystals
Researchers would like to be able to convert the gas directly to shippable liquid fuels and chemicals such as methanol, but direct and commercially viable conversion methods remain elusive. Currently, methane is converted to metha- nol via an energy-
A Framework for Benchmarking Entity-Annotation ...
ment, science and technology, and health [9]. This is ..... available by the authors of the tested systems, as explained in Section 3. ..... linked data cloud. In Proc.
A Framework for Benchmarking Entity ... - Research at Google
Copyright is held by the International World Wide Web Conference. Committee (IW3C2). .... of B in such a way that, a solution SB for IB can be used to determine a ..... a dataset (call it D), we apply iteratively Sim over all doc- uments and then ...
Benchmarking Linear Logic Translations
Ideas from linear logic have been influential in fields such as programming languages, ..... theorems, we generated 244 different ILL sequents using 4 automatic ...
Benchmarking Women's Leadership - Colorado Women's College
Aug 18, 2013 - Business and Commercial Banking . .... While fewer in number in the 21st century, wom- en's colleges ..... number of women students and ...... $1800. (BLS 2012b). 2008. 2011. Median Weekly Earnings of Educators by Year.
Benchmarking across Borders: Electoral ... - University of Rochester
Aug 3, 2012 - series dataset without cross-national benchmarking, the higher growth ..... should lead to massive electoral turnover, as incum- bents are punished for ...... mining their “correct” vote, and these heuristics may allow them to ...