206 lines
11 KiB
Plaintext
206 lines
11 KiB
Plaintext
________________________________________________________________________
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CONQUEST
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Concurrent Order N QUantum Electronic STructure
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________________________________________________________________________
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Conquest lead developers:
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D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS),
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L. Truflandier (U. Bordeaux)
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Developers:
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M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL),
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S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL),
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U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS)
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Early development:
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I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele)
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Original inspiration and project oversight:
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M.J.Gillan (Keele, UCL)
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________________________________________________________________________
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Simulation cell dimensions: 20.5251 a0 x 20.5251 a0 x 20.5251 a0
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Atomic coordinates (a0)
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Atom X Y Z Species
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1 0.0000 0.0000 0.0000 1
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2 0.0000 5.1313 5.1313 1
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3 5.1313 5.1313 0.0000 1
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4 5.1313 0.0000 5.1313 1
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5 7.6969 2.5656 7.6969 1
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6 2.5656 2.5656 2.5656 1
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7 2.5656 7.6969 7.6969 1
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8 7.6969 7.6969 2.5656 1
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9 0.0000 0.0000 10.2625 1
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10 0.0000 5.1313 15.3938 1
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11 5.1313 5.1313 10.2625 1
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12 5.1313 0.0000 15.3938 1
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13 7.6969 2.5656 17.9594 1
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14 2.5656 2.5656 12.8282 1
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15 2.5656 7.6969 17.9594 1
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16 7.6969 7.6969 12.8282 1
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17 0.0000 10.2625 0.0000 1
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18 0.0000 15.3938 5.1313 1
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19 5.1313 15.3938 0.0000 1
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20 5.1313 10.2625 5.1313 1
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21 7.6969 12.8282 7.6969 1
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22 2.5656 12.8282 2.5656 1
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23 2.5656 17.9594 7.6969 1
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24 7.6969 17.9594 2.5656 1
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25 0.0000 10.2625 10.2625 1
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26 0.0000 15.3938 15.3938 1
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27 5.1313 15.3938 10.2625 1
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28 5.1313 10.2625 15.3938 1
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29 7.6969 12.8282 17.9594 1
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30 2.5656 12.8282 12.8282 1
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31 2.5656 17.9594 17.9594 1
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32 7.6969 17.9594 12.8282 1
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33 10.2625 0.0000 0.0000 1
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34 10.2625 5.1313 5.1313 1
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35 15.3938 5.1313 0.0000 1
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36 15.3938 0.0000 5.1313 1
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37 17.9594 2.5656 7.6969 1
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38 12.8282 2.5656 2.5656 1
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39 12.8282 7.6969 7.6969 1
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40 17.9594 7.6969 2.5656 1
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41 10.2625 0.0000 10.2625 1
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42 10.2625 5.1313 15.3938 1
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43 15.3938 5.1313 10.2625 1
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44 15.3938 0.0000 15.3938 1
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45 17.9594 2.5656 17.9594 1
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46 12.8282 2.5656 12.8282 1
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47 12.8282 7.6969 17.9594 1
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48 17.9594 7.6969 12.8282 1
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49 10.2625 10.2625 0.0000 1
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50 10.2625 15.3938 5.1313 1
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51 15.3938 15.3938 0.0000 1
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52 15.3938 10.2625 5.1313 1
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53 17.9594 12.8282 7.6969 1
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54 12.8282 12.8282 2.5656 1
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55 12.8282 17.9594 7.6969 1
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56 17.9594 17.9594 2.5656 1
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57 10.2625 10.2625 10.2625 1
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58 10.2625 15.3938 15.3938 1
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59 15.3938 15.3938 10.2625 1
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60 15.3938 10.2625 15.3938 1
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61 17.9594 12.8282 17.9594 1
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62 12.8282 12.8282 12.8282 1
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63 12.8282 17.9594 17.9594 1
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64 17.9594 17.9594 12.8282 1
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Using a MP mesh for k-points: 2 x 2 x 2
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This job was run on 2023/04/20 at 11:38 +0100
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Code was compiled on 2023/01/20 at 11:25 +0000
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Version comment: Git Branch: master; tag, hash: v1.1
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Job title:
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Job to be run: static calculation
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Ground state search:
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Support functions represented with PAO basis
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1:1 PAO to SF mapping
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Non-spin-polarised electrons
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Solving for the K matrix using diagonalisation
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Integration grid spacing: 0.143 a0 x 0.143 a0 x 0.143 a0
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Number of species: 1
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--------------------------------------------------------
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| # mass (au) Charge (e) SF Rad (a0) NSF Label |
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--------------------------------------------------------
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| 1 28.086 4.000 7.269 13 Si |
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--------------------------------------------------------
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The calculation will be performed on 8 processes
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The functional used will be GGA PBE96
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PulayMixSC: Reached SCF tolerance of 0.42456E-06 after 5 iterations
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| Number of electrons = 256.000756
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|* Harris-Foulkes energy = -270.518271210513319 Ha
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force: Forces on atoms (Ha/a0)
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force: Atom X Y Z
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force: 1 0.0000000000 0.0000000000 -0.0000000000
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force: 2 -0.0000000000 -0.0000000000 -0.0000000000
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force: 3 -0.0000000000 -0.0000000000 0.0000000000
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force: 4 -0.0000000000 0.0000000000 -0.0000000000
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force: 5 -0.0000000000 -0.0000000000 -0.0000000000
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force: 6 -0.0000000000 -0.0000000000 0.0000000000
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force: 7 -0.0000000000 -0.0000000000 -0.0000000000
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force: 8 -0.0000000000 -0.0000000000 -0.0000000000
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force: 9 0.0000000000 0.0000000000 -0.0000000000
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force: 10 -0.0000000000 -0.0000000000 0.0000000000
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force: 11 -0.0000000000 -0.0000000000 0.0000000000
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force: 12 -0.0000000000 0.0000000000 0.0000000000
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force: 13 -0.0000000000 -0.0000000000 0.0000000000
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force: 14 -0.0000000000 -0.0000000000 0.0000000000
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force: 15 -0.0000000000 -0.0000000000 0.0000000000
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force: 16 -0.0000000000 -0.0000000000 0.0000000000
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force: 17 0.0000000000 0.0000000000 -0.0000000000
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force: 18 -0.0000000000 0.0000000000 -0.0000000000
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force: 19 -0.0000000000 0.0000000000 0.0000000000
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force: 20 -0.0000000000 0.0000000000 -0.0000000000
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force: 21 -0.0000000000 0.0000000000 -0.0000000000
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force: 22 -0.0000000000 0.0000000000 0.0000000000
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force: 23 -0.0000000000 0.0000000000 -0.0000000000
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force: 24 -0.0000000000 0.0000000000 -0.0000000000
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force: 25 0.0000000000 0.0000000000 -0.0000000000
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force: 26 -0.0000000000 0.0000000000 0.0000000000
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force: 27 -0.0000000000 0.0000000000 0.0000000000
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force: 28 -0.0000000000 0.0000000000 0.0000000000
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force: 29 -0.0000000000 0.0000000000 0.0000000000
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force: 30 -0.0000000000 0.0000000000 0.0000000000
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force: 31 -0.0000000000 0.0000000000 0.0000000000
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force: 32 -0.0000000000 0.0000000000 0.0000000000
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force: 33 0.0000000000 0.0000000000 -0.0000000000
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force: 34 -0.0000000000 -0.0000000000 -0.0000000000
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force: 35 0.0000000000 -0.0000000000 0.0000000000
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force: 36 0.0000000000 0.0000000000 -0.0000000000
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force: 37 0.0000000000 -0.0000000000 -0.0000000000
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force: 38 0.0000000000 -0.0000000000 0.0000000000
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force: 39 0.0000000000 -0.0000000000 -0.0000000000
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force: 40 0.0000000000 -0.0000000000 -0.0000000000
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force: 41 0.0000000000 -0.0000000000 -0.0000000000
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force: 42 0.0000000000 -0.0000000000 0.0000000000
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force: 43 0.0000000000 -0.0000000000 0.0000000000
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force: 44 0.0000000000 0.0000000000 0.0000000000
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force: 45 0.0000000000 -0.0000000000 0.0000000000
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force: 46 0.0000000000 -0.0000000000 0.0000000000
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force: 47 0.0000000000 -0.0000000000 0.0000000000
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force: 48 0.0000000000 -0.0000000000 0.0000000000
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force: 49 0.0000000000 0.0000000000 -0.0000000000
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force: 50 -0.0000000000 0.0000000000 -0.0000000000
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force: 51 0.0000000000 0.0000000000 0.0000000000
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force: 52 0.0000000000 0.0000000000 -0.0000000000
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force: 53 0.0000000000 0.0000000000 -0.0000000000
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force: 54 0.0000000000 0.0000000000 0.0000000000
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force: 55 0.0000000000 0.0000000000 -0.0000000000
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force: 56 0.0000000000 0.0000000000 -0.0000000000
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force: 57 0.0000000000 0.0000000000 -0.0000000000
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force: 58 -0.0000000000 0.0000000000 0.0000000000
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force: 59 0.0000000000 0.0000000000 0.0000000000
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force: 60 0.0000000000 0.0000000000 0.0000000000
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force: 61 0.0000000000 0.0000000000 0.0000000000
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force: 62 0.0000000000 0.0000000000 0.0000000000
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force: 63 0.0000000000 -0.0000000000 0.0000000000
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force: 64 0.0000000000 0.0000000000 0.0000000000
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force: Maximum force : 0.00000000(Ha/a0) on atom 59 in z direction
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force: Force Residual: 0.00000000 Ha/a0
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force: Total stress: -2.88441726 -2.88441726 -2.88441726 GPa
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BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file
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CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020
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Basis: Bowler2019
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DM: Bowler:2006xr
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Pseudopotentials: Hamann2013, Bowler2019
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XC functional: Perdew1996
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Max total mem use is 1616.222 MB
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Total run time was: 325.778 seconds
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