98 lines
4.6 KiB
Plaintext
98 lines
4.6 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: 22.6767 a0 x 22.6767 a0 x 22.6767 a0
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Atomic coordinates (a0)
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Atom X Y Z Species
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1 11.3384 11.3384 10.0770 2
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2 11.3384 11.3384 12.5997 2
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3 13.1206 11.3384 9.0480 1
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4 13.1206 11.3384 13.6287 1
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5 9.5562 11.3384 13.6287 1
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6 9.5562 11.3384 9.0480 1
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Default k-point sampling of Gamma point only
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This job was run on 2024/12/03 at 15:41 +0100
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Code was compiled on 2024/12/03 at 14:46 +0100
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Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-256-gfe08b5ca
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Job title: isolated C2H4 with PBE0
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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: 0.227 a0 x 0.227 a0 x 0.227 a0
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Number of species: 2
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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 1.008 1.000 7.030 1 H |
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| 2 12.011 4.000 6.576 9 C |
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--------------------------------------------------------
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The calculation will be performed on 4 processes
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The calculation will be performed on 1 thread
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Using the default matrix multiplication kernel
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The functional used will be hyb PBE0
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PulayMixSC: Reached SCF tolerance of 0.79157E-07 after 15 iterations
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| Number of electrons = 12.000013
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|* Harris-Foulkes energy = -13.959870942283889 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 -0.0093924506
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force: 2 0.0000000000 -0.0000000000 0.0093924506
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force: 3 0.0921431811 0.0000000000 -0.0532306082
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force: 4 0.0921431811 0.0000000000 0.0532306082
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force: 5 -0.0921431811 0.0000000000 0.0532306082
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force: 6 -0.0921431811 0.0000000000 -0.0532306082
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force: Maximum force : 0.09214318(Ha/a0) on atom 5 in x direction
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force: Force Residual: 0.08705543 Ha/a0
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force: Total stress: -1.65650483 -0.00122588 -1.29183090 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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Warnings written to file Conquest_warnings; please check
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Max total mem use is 148.349 MB
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Total run time was: 23.710 seconds
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