PAIRHESS: Package for the WIEN2k Electronic Structure Code

B. Deng; L. D. Marks; James M Rondinelli

PAIRHESS: Package for the WIEN2k Electronic Structure Code

B. Deng, L. D. Marks, James M Rondinelli

Materials Science and Engineering

Research output: Non-textual form › Software

Abstract

This package creates an approximate hessian matrix for structure minimization using the PORT option in WIEN2k. It uses a harmonic model with exponentially decaying bond strengths, and substantially reduces the number of geometry steps during min_lapw structural minimization.

Original language	English
State	Published - 2007

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http://dx.doi.org/10.1016/j.commatsci.2007.01.004

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title = "PAIRHESS: Package for the WIEN2k Electronic Structure Code",

abstract = "This package creates an approximate hessian matrix for structure minimization using the PORT option in WIEN2k. It uses a harmonic model with exponentially decaying bond strengths, and substantially reduces the number of geometry steps during min_lapw structural minimization.",

author = "B. Deng and Marks, {L. D.} and Rondinelli, {James M}",

year = "2007",

language = "English",

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TY - ADVS

T1 - PAIRHESS: Package for the WIEN2k Electronic Structure Code

AU - Deng, B.

AU - Marks, L. D.

AU - Rondinelli, James M

PY - 2007

Y1 - 2007

N2 - This package creates an approximate hessian matrix for structure minimization using the PORT option in WIEN2k. It uses a harmonic model with exponentially decaying bond strengths, and substantially reduces the number of geometry steps during min_lapw structural minimization.

AB - This package creates an approximate hessian matrix for structure minimization using the PORT option in WIEN2k. It uses a harmonic model with exponentially decaying bond strengths, and substantially reduces the number of geometry steps during min_lapw structural minimization.

M3 - Software

ER -

PAIRHESS: Package for the WIEN2k Electronic Structure Code

Abstract

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