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DFT calculations with Quantum ESPRESSO

By Janam Jhaveri1, Ravi Pramod Kumar Vedula1, Alejandro Strachan1, Benjamin P Haley1

1. Purdue University

DFT calculations of molecules and solids

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Version 2.8 - published on 30 Apr 2014

doi:10.4231/D33R0PT4M cite this

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Usage

World usage

Location of all "DFT calculations with Quantum ESPRESSO" Users Since Its Posting

Simulation Users

1,578

50 54 61 71 90 103 115 127 142 187 198 211 228 243 271 294 303 330 343 357 382 398 438 463 473 481 509 524 534 546 567 582 602 668 766 796 845 854 862 882 928 948 978 1,008 1,068 1,099 1,130 1,153 1,189 1,206 1,281 1,306 1,387 1,407 1,428 1,578 1,578

Users By Organization Type
Type Users
Educational - University 951 (60.27%)
Unidentified 535 (33.9%)
Industry 41 (2.6%)
National Lab 25 (1.58%)
Government Agency 16 (1.01%)
Unemployed 7 (0.44%)
Educational - Pre-College 2 (0.13%)
Military 1 (0.06%)
Users by Country of Residence
Country Users
us UNITED STATES 577 (71.32%)
in INDIA 96 (11.87%)
cn CHINA 25 (3.09%)
co COLOMBIA 18 (2.22%)
br BRAZIL 18 (2.22%)
kr KOREA, REPUBLIC OF 17 (2.1%)
it ITALY 16 (1.98%)
bd BANGLADESH 15 (1.85%)
ca CANADA 14 (1.73%)
fr FRANCE 13 (1.61%)

Simulation Runs

27,138

557 578 609 684 805 856 930 1056 1135 1427 1514 1581 1710 1815 2124 2562 2704 3296 3418 3529 3877 4075 4365 5113 5185 5213 5336 6060 6137 6181 6395 7553 7646 8235 9683 10194 10984 11051 11122 11275 12808 13091 13644 15029 15549 16368 17030 17259 18629 18695 20605 21099 23356 23645 23827 27135 27138
Overview
Average Total
Wall Clock Time 1.37 hours 1277.05 days
CPU time 7.77 minutes 120.71 days
Interaction Time 23.03 minutes 357.73 days

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