97 lines
4.7 KiB
Plaintext
97 lines
4.7 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: 7.5702 a0 x 7.5702 a0 x 7.5702 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 0.0076 1
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2 3.7851 3.7851 3.7851 2
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3 0.0000 3.7851 3.7851 3
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4 3.7851 3.7851 0.0000 3
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5 3.7851 0.0000 3.7851 3
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Using a MP mesh for k-points: 1 x 1 x 1
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This job was run on 2023/06/15 at 17:13 +0100
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Code was compiled on 2023/06/15 at 15:35 +0100
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Version comment: Git Branch: f-Resta-polarisation; tag, hash: v1.1-69-g289247cd
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Job title: BTO perfect
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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: 0.210 a0 x 0.210 a0 x 0.210 a0
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Number of species: 3
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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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| 1 137.327 10.000 8.411 14 Ba |
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| 2 47.867 12.000 8.411 19 Ti |
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| 3 15.999 6.000 5.257 13 O |
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--------------------------------------------------------
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The calculation will be performed on 1 process
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Using X functional Slater exchange
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Using C functional Perdew & Wang
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PulayMixSC: Reached SCF tolerance of 0.97152E-07 after 28 iterations
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| Number of electrons = 40.000000
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|* Harris-Foulkes energy = -136.657601155006773 Ha
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Direction: 3
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Total polarisation: 0.743103629732E-04 e / Bohr^2
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Quantum of polarisation: 0.174493972321E-01 e / Bohr^2
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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 0.0015053290
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force: 2 -0.0000000000 0.0000000000 0.0031370559
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force: 3 0.0000000000 -0.0000000000 -0.0013250288
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force: 4 0.0000000000 0.0000000000 -0.0019084645
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force: 5 0.0000000000 -0.0000000000 -0.0013250288
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force: Maximum force : 0.00313706(Ha/a0) on atom 2 in z direction
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force: Force Residual: 0.00196269 Ha/a0
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force: Total stress: -43.46975144 -43.46975151 -43.42043331 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 references from LibXC:
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P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)
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Warnings written to file Conquest_warnings; please check
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Max total mem use is 533.709 MB
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Total run time was: 66.360 seconds
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