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 2.10.1 - published on 14 Aug 2023

doi:10.21981/1RT6-BB82 cite this

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Usage

World usage

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

Cumulative Simulation Users

8,962

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 1,700 1,746 1,767 1,819 1,843 1,863 1,990 2,051 2,113 2,134 2,175 2,213 2,319 2,382 2,408 2,448 2,476 2,525 2,615 2,716 2,761 2,780 2,821 2,847 2,945 3,072 3,104 3,176 3,202 3,232 3,374 3,422 3,453 3,482 3,514 3,623 3,672 3,775 3,806 3,855 3,891 3,921 4,019 4,148 4,178 4,201 4,245 4,338 4,381 4,550 4,586 4,626 4,655 4,701 4,792 4,894 4,960 5,005 5,057 5,128 5,199 5,400 5,469 5,566 5,611 5,649 5,714 5,757 5,807 5,845 5,904 6,011 6,078 6,246 6,315 6,362 6,403 6,428 6,485 6,583 6,676 6,728 6,768 6,902 6,951 7,072 7,107 7,161 7,195 7,218 7,296 7,526 7,588 7,626 7,686 7,843 7,919 8,046 8,082 8,152 8,209 8,253 8,322 8,408 8,455 8,523 8,575 8,704 8,868 8,962

Simulation Runs

206,730

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 11050 11203 12736 13019 13572 14766 15283 16088 16750 16979 18349 18415 20325 20819 23076 23365 23547 26855 29511 31913 32421 34307 34887 35101 36980 38366 41095 41528 42453 43383 46690 50537 50843 51911 52334 53137 55862 58264 60206 60961 62243 63100 65846 70891 71270 72831 73173 73633 77653 81732 82115 82413 82703 86329 86867 89667 89958 91077 91815 92261 96851 102704 103413 104029 104960 107468 109901 115594 116201 117339 117644 117905 120517 125208 127079 128991 131386 130797 132888 137475 138221 139351 140546 141197 141946 142535 143323 143553 144335 145661 147494 150072 150924 151331 151481 151685 152203 153572 159604 163131 163982 167285 168956 170893 171465 173588 173781 173964 175177 178722 180152 180949 182996 184477 185702 188985 189956 191587 191841 192149 194208 197283 197768 198684 199635 201791 204989 206730
Overview
Average Total
Wall Clock Time 1.7 hours 18777.31 days
CPU time 3.51 minutes 646.8 days
Interaction Time 14.92 minutes 2749.11 days