From 810c0bc04697e74958340ff505d4a9f6d0b820b6 Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 3 Dec 2024 18:33:05 +0100 Subject: [PATCH] added missing ref output file for test_006 --- .../Conquest_out.ref | 97 +++++++++++++++++++ 1 file changed, 97 insertions(+) create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref new file mode 100644 index 000000000..6e6b6a0f6 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref @@ -0,0 +1,97 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/12/03 at 15:41 +0100 + Code was compiled on 2024/12/03 at 14:46 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-256-gfe08b5ca + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 1 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + Using the default matrix multiplication kernel + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.79157E-07 after 15 iterations + | Number of electrons = 12.000013 + |* Harris-Foulkes energy = -13.959870942283889 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0000000000 -0.0000000000 -0.0093924506 + force: 2 0.0000000000 -0.0000000000 0.0093924506 + force: 3 0.0921431811 0.0000000000 -0.0532306082 + force: 4 0.0921431811 0.0000000000 0.0532306082 + force: 5 -0.0921431811 0.0000000000 0.0532306082 + force: 6 -0.0921431811 0.0000000000 -0.0532306082 + + force: Maximum force : 0.09214318(Ha/a0) on atom 5 in x direction + force: Force Residual: 0.08705543 Ha/a0 + force: Total stress: -1.65650483 -0.00122588 -1.29183090 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 148.349 MB + + Total run time was: 23.710 seconds