mirror of https://gitlab.com/QEF/q-e.git
2191 lines
72 KiB
Plaintext
2191 lines
72 KiB
Plaintext
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Program PWSCF v.7.0 starts on 19Jan2022 at 16:15:15
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Git branch: qe-7.0-rism
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Last git commit: d5c7f6ccf09362a51d79c20f9c303340aa0c716e-dirty
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Last git commit date: Wed Dec 29 18:18:37 2021 +0900
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Last git commit subject: update ESM example
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 2 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 2
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0 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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Message from routine iosys_1drism:
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default density from MOL file(H2O.spc.MOL) is used
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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Molecule # 1 for H2O read from file:
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/Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/pseudo/H2O.spc.MOL
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Density:
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0.58585856E+01 cell^-1
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0.49533751E-02 bohr^-3
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0.55506881E+02 mol/L
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0.99997200E+00 g/cm^3
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Number of atoms: 3
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Atoms:
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# atom X (angs) Y (angs) Z (angs) Q (e) E (kcal/mol) S (angs)
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1 O/h2o 0.00000000 0.00000000 0.00000000 -0.82000000 0.15540000 3.16600000
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2 H/h2o 0.81649000 0.57736000 0.00000000 0.41000000 0.04600000 1.00000000
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3 H/h2o -0.81649000 0.57736000 0.00000000 0.41000000 0.04600000 1.00000000
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Molecule # 2 for Na+ read from file:
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/Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/pseudo/Na+.aq.MOL
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Density:
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0.52773507E+00 cell^-1
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0.44619469E-03 bohr^-3
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0.50000000E+01 mol/L
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0.11494885E+00 g/cm^3
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Number of atoms: 1
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Atoms:
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# atom X (angs) Y (angs) Z (angs) Q (e) E (kcal/mol) S (angs)
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1 Na 0.00000000 0.00000000 0.00000000 1.00000000 0.13010000 2.35000000
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Molecule # 3 for Cl- read from file:
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/Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/pseudo/Cl-.aq.MOL
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Density:
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0.52773507E+00 cell^-1
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0.44619469E-03 bohr^-3
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0.50000000E+01 mol/L
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0.17726350E+00 g/cm^3
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Number of atoms: 1
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Atoms:
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# atom X (angs) Y (angs) Z (angs) Q (e) E (kcal/mol) S (angs)
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1 Cl 0.00000000 0.00000000 0.00000000 -1.00000000 0.10010000 4.40000000
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1D-RISM info
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------------
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closure equation = KH
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temperature = 300.0000 kelvin
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coulomb smearing radius = 2.0000 bohr
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number of solvent sites = 5
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number of grids = 5008
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maximum of R-space = 999.8003 bohr
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maximum of G-space = 15.7315 bohr^-1
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number of iterations = 50000
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convergence threshold = 1.0E-08
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Gaussian width of bonds = 0.4000 bohr
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size of MDIIS = 20
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step of MDIIS = 0.5000
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number of processes = 2
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1D-RISM Calculation
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iter. # 1 RMS(g-h-1)= 5.151E-04 nbox= 0 T= 2400.00K
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iter. # 101 RMS(g-h-1)= 3.182E-05 nbox= 6 T= 1066.67K
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iter. # 201 RMS(g-h-1)= 1.166E-06 nbox= 20 T= 711.11K
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iter. # 301 RMS(g-h-1)= 2.406E-05 nbox= 3 T= 316.05K
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iter. # 401 RMS(g-h-1)= 1.316E-06 nbox= 19 T= 300.00K
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iter. # 501 RMS(g-h-1)= 2.412E-07 nbox= 20 T= 300.00K
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iter. # 601 RMS(g-h-1)= 1.362E-07 nbox= 20 T= 300.00K
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iter. # 701 RMS(g-h-1)= 9.271E-08 nbox= 20 T= 300.00K
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iter. # 801 RMS(g-h-1)= 7.563E-08 nbox= 20 T= 300.00K
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iter. # 901 RMS(g-h-1)= 6.020E-08 nbox= 20 T= 300.00K
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iter. # 1001 RMS(g-h-1)= 5.219E-08 nbox= 20 T= 300.00K
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iter. # 1101 RMS(g-h-1)= 4.402E-08 nbox= 20 T= 300.00K
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iter. # 1201 RMS(g-h-1)= 3.945E-08 nbox= 20 T= 300.00K
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iter. # 1301 RMS(g-h-1)= 3.119E-08 nbox= 20 T= 300.00K
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iter. # 1401 RMS(g-h-1)= 2.779E-08 nbox= 20 T= 300.00K
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iter. # 1501 RMS(g-h-1)= 2.647E-08 nbox= 20 T= 300.00K
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iter. # 1601 RMS(g-h-1)= 2.470E-08 nbox= 20 T= 300.00K
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iter. # 1701 RMS(g-h-1)= 2.255E-08 nbox= 20 T= 300.00K
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iter. # 1801 RMS(g-h-1)= 2.074E-08 nbox= 20 T= 300.00K
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iter. # 1901 RMS(g-h-1)= 1.886E-08 nbox= 20 T= 300.00K
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iter. # 2001 RMS(g-h-1)= 1.713E-08 nbox= 20 T= 300.00K
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iter. # 2101 RMS(g-h-1)= 1.637E-08 nbox= 20 T= 300.00K
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iter. # 2201 RMS(g-h-1)= 1.494E-08 nbox= 20 T= 300.00K
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iter. # 2301 RMS(g-h-1)= 1.418E-08 nbox= 20 T= 300.00K
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iter. # 2401 RMS(g-h-1)= 1.328E-08 nbox= 20 T= 300.00K
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iter. # 2501 RMS(g-h-1)= 1.296E-08 nbox= 20 T= 300.00K
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iter. # 2601 RMS(g-h-1)= 1.255E-08 nbox= 20 T= 300.00K
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iter. # 2701 RMS(g-h-1)= 1.167E-08 nbox= 20 T= 300.00K
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iter. # 2801 RMS(g-h-1)= 1.089E-08 nbox= 20 T= 300.00K
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iter. # 2900 RMS(g-h-1)= 9.998E-09 nbox= 20 T= 300.00K
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End of 1D-RISM calculation
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convergence has been achieved in 2900 iterations
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Chemical potential of solvation
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H2O H2O Closure 0.755132E+01 kcal/mol
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GaussFluct 0.440597E+01 kcal/mol
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Na+ Closure -0.140283E+01 kcal/mol
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GaussFluct -0.158608E+01 kcal/mol
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Cl- Closure -0.248519E+00 kcal/mol
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GaussFluct -0.474008E+00 kcal/mol
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Total Closure 0.589997E+01 kcal/mol
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GaussFluct 0.234588E+01 kcal/mol
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Na+ H2O Closure -0.155734E+02 kcal/mol
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GaussFluct -0.176077E+02 kcal/mol
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Na+ Closure 0.175768E+07 kcal/mol
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GaussFluct 0.175768E+07 kcal/mol
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Cl- Closure -0.175774E+07 kcal/mol
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GaussFluct -0.175774E+07 kcal/mol
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Total Closure -0.795723E+02 kcal/mol
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GaussFluct -0.818259E+02 kcal/mol
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Cl- H2O Closure -0.275891E+01 kcal/mol
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GaussFluct -0.526214E+01 kcal/mol
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Na+ Closure -0.175774E+07 kcal/mol
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GaussFluct -0.175774E+07 kcal/mol
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Cl- Closure 0.175768E+07 kcal/mol
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GaussFluct 0.175768E+07 kcal/mol
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Total Closure -0.633323E+02 kcal/mol
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GaussFluct -0.661137E+02 kcal/mol
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 225 99 30 33641 9987 1800
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Max 226 100 31 33644 10016 1813
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Sum 451 199 61 67285 20003 3613
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 5.4118 a.u.
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unit-cell volume = 1182.7462 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 1
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number of electrons = 8.90
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 225.0000 Ry
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scf convergence threshold = 1.0E-06
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mixing beta = 0.2000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW PBE PBE
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( 1 4 3 4 0 0 0)
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Effective Screening Medium Method
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=================================
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Boundary Conditions: Vacuum-Slab-Vacuum
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total charge in unit cell = 0.1000
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grid points for fit at edges = 4
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celldm(1)= 5.411765 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 8.616763 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 -0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.116053 )
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PseudoPot. # 1 for Al read from file:
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/Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/pseudo/Al.pbe-n-van.UPF
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MD5 check sum: cbc97ad259b400557db688b98a6ada97
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 893 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
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atomic species valence mass pseudopotential
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Al 3.00 26.98154 Al( 1.00)
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6 Sym. Ops. (no inversion) found ( 6 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 -0.8164966 )
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2 Al tau( 2) = ( 1.0000000 0.5773503 0.8164966 )
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3 Al tau( 3) = ( 0.5000000 0.2886751 0.0000000 )
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number of k points= 2 Gaussian smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
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k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 1.5000000
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Dense grid: 67285 G-vectors FFT dimensions: ( 27, 27, 225)
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Smooth grid: 20003 G-vectors FFT dimensions: ( 18, 18, 150)
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Estimated max dynamical RAM per process > 30.52 MB
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Estimated total dynamical RAM > 61.04 MB
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Solute:
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# atom E (kcal/mol) S (angs)
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1 Al 0.50500000 4.00815333 UFF
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2 Al 0.50500000 4.00815333 UFF
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3 Al 0.50500000 4.00815333 UFF
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Wall:
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Density = 0.01000000 bohr^-3
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E = 0.10000000 kcal/mol
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S = 4.00000000 angs
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Laue-RISM info
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--------------
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closure equation = KH
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temperature = 300.0000 kelvin
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coulomb smearing radius = 2.0000 bohr
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number of solvent sites = 4
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solvent sites = O/h2o H/h2o Na Cl
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number of iterations = 5000
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convergence threshold = 1.0E-05
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convergence level = 0.1000
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size of MDIIS = 10
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step of MDIIS = 0.8000
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solvent cutoff = 100.0000 Ry
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Custom grid: 20003 G-vectors FFT dimensions: ( 18, 18, 150)
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Boundary Conditions : Vacuum-Slab-Solvent
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unit-cell (in bohr) : [ -23.315949 23.315949]
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expand-cell (in bohr) : [ -23.315949 76.165433]
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solvent of right (in bohr) : [ 0.000000 76.165433]
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buffer of right (in bohr) : [ -8.082862 0.000000]
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repulsive wall (in bohr) : [ -Infinity -2.286274]
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reference of potential : right-hand side
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#grids to fit at edges of unit-cell = 4
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Laue grid: 199 Gxy-vectors FFT dimensions: ( 18, 18, 320)
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Initial potential from superposition of free atoms
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starting charge 8.9926, renormalised to 8.9000
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negative rho (up, down): 1.336E-05 0.000E+00
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Laue-RISM Calculation
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convergence threshold = 5.012E-03
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iter. # 1 RMS(g-h-1)= 2.161E+00 nbox= 0
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iter. # 11 RMS(g-h-1)= 1.197E-01 nbox= 10
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iter. # 21 RMS(g-h-1)= 5.571E-02 nbox= 10
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iter. # 31 RMS(g-h-1)= 4.055E-02 nbox= 10
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iter. # 41 RMS(g-h-1)= 2.825E-02 nbox= 10
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iter. # 51 RMS(g-h-1)= 1.940E-02 nbox= 10
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iter. # 61 RMS(g-h-1)= 1.487E-02 nbox= 10
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iter. # 71 RMS(g-h-1)= 1.123E-02 nbox= 10
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iter. # 81 RMS(g-h-1)= 9.130E-03 nbox= 3
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iter. # 91 RMS(g-h-1)= 6.065E-03 nbox= 10
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iter. # 95 RMS(g-h-1)= 4.969E-03 nbox= 10
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End of Laue-RISM calculation
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convergence has been achieved in 95 iterations
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solvent charge 0.03829, renormalised to -0.10000
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Total number of solvent (in expand-cell)
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H2O 8.711137
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Na+ 0.734730
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Cl- 0.744634
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Total charge of solvent (in expand-cell)
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H2O 0.048193 e
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Na+ 0.734730 e
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Cl- -0.744634 e
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Total 0.038289 e
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Chemical potential of solvation (in expand-cell)
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H2O GaussFluct 0.979933E+01 kcal/mol
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Na+ GaussFluct -0.499737E+03 kcal/mol
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Cl- GaussFluct 0.507574E+03 kcal/mol
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Total GaussFluct 0.176368E+02 kcal/mol
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Starting wfcs are 12 randomized atomic wfcs
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total cpu time spent up to now is 34.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 12.0
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negative rho (up, down): 2.544E-07 0.000E+00
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Laue-RISM Calculation
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convergence threshold = 5.012E-03
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iter. # 1 RMS(g-h-1)= 1.127E-01 nbox= 0
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iter. # 11 RMS(g-h-1)= 2.632E-02 nbox= 10
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iter. # 21 RMS(g-h-1)= 1.644E-02 nbox= 10
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iter. # 31 RMS(g-h-1)= 1.513E-02 nbox= 10
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iter. # 41 RMS(g-h-1)= 1.369E-02 nbox= 10
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iter. # 51 RMS(g-h-1)= 1.170E-02 nbox= 5
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iter. # 61 RMS(g-h-1)= 1.026E-02 nbox= 10
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iter. # 71 RMS(g-h-1)= 9.426E-03 nbox= 9
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iter. # 81 RMS(g-h-1)= 9.140E-03 nbox= 3
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iter. # 91 RMS(g-h-1)= 8.592E-03 nbox= 10
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iter. # 101 RMS(g-h-1)= 7.866E-03 nbox= 7
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iter. # 111 RMS(g-h-1)= 6.553E-03 nbox= 10
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iter. # 121 RMS(g-h-1)= 5.155E-03 nbox= 10
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iter. # 122 RMS(g-h-1)= 4.959E-03 nbox= 10
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End of Laue-RISM calculation
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convergence has been achieved in 122 iterations
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solvent charge -0.02466, renormalised to -0.10000
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Total number of solvent (in expand-cell)
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H2O 8.520048
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Na+ 0.728117
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Cl- 0.806386
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Total charge of solvent (in expand-cell)
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H2O 0.053611 e
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Na+ 0.728117 e
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Cl- -0.806386 e
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Total -0.024658 e
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Chemical potential of solvation (in expand-cell)
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H2O GaussFluct 0.702159E+01 kcal/mol
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Na+ GaussFluct -0.199734E+03 kcal/mol
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Cl- GaussFluct 0.181198E+03 kcal/mol
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Total GaussFluct -0.115147E+02 kcal/mol
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total cpu time spent up to now is 37.6 secs
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total energy = -35.23392923 Ry
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estimated scf accuracy < 5.27080546 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 11.0
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negative rho (up, down): 1.773E-08 0.000E+00
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Laue-RISM Calculation
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convergence threshold = 5.012E-03
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iter. # 1 RMS(g-h-1)= 7.925E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 1.524E-02 nbox= 10
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iter. # 21 RMS(g-h-1)= 8.052E-03 nbox= 10
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iter. # 31 RMS(g-h-1)= 7.375E-03 nbox= 10
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iter. # 41 RMS(g-h-1)= 6.886E-03 nbox= 6
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iter. # 51 RMS(g-h-1)= 6.170E-03 nbox= 10
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iter. # 61 RMS(g-h-1)= 5.782E-03 nbox= 10
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iter. # 71 RMS(g-h-1)= 5.485E-03 nbox= 4
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iter. # 77 RMS(g-h-1)= 4.916E-03 nbox= 10
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End of Laue-RISM calculation
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|
|
convergence has been achieved in 77 iterations
|
|
|
|
|
|
solvent charge -0.16335, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.531812
|
|
Na+ 0.695281
|
|
Cl- 0.849894
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.008739 e
|
|
Na+ 0.695281 e
|
|
Cl- -0.849894 e
|
|
Total -0.163352 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.190004E+02 kcal/mol
|
|
Na+ GaussFluct -0.414930E+03 kcal/mol
|
|
Cl- GaussFluct 0.423601E+03 kcal/mol
|
|
Total GaussFluct 0.276722E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 39.6 secs
|
|
|
|
total energy = -35.08435373 Ry
|
|
estimated scf accuracy < 43.27436605 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.00E-02, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 3.188E-08 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 5.042E-03 nbox= 0
|
|
iter. # 2 RMS(g-h-1)= 4.967E-03 nbox= 1
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
|
|
solvent charge -0.16306, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.531621
|
|
Na+ 0.694985
|
|
Cl- 0.850985
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.007063 e
|
|
Na+ 0.694985 e
|
|
Cl- -0.850985 e
|
|
Total -0.163063 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.191934E+02 kcal/mol
|
|
Na+ GaussFluct -0.413932E+03 kcal/mol
|
|
Cl- GaussFluct 0.422725E+03 kcal/mol
|
|
Total GaussFluct 0.279864E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 39.8 secs
|
|
|
|
total energy = -37.21746244 Ry
|
|
estimated scf accuracy < 1.80244972 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.00E-02, avg # of iterations = 2.9
|
|
|
|
negative rho (up, down): 2.738E-07 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 6.521E-03 nbox= 0
|
|
iter. # 4 RMS(g-h-1)= 4.964E-03 nbox= 3
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
|
|
solvent charge -0.16829, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.532062
|
|
Na+ 0.694238
|
|
Cl- 0.851883
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.010650 e
|
|
Na+ 0.694238 e
|
|
Cl- -0.851883 e
|
|
Total -0.168295 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.176892E+02 kcal/mol
|
|
Na+ GaussFluct -0.414021E+03 kcal/mol
|
|
Cl- GaussFluct 0.423016E+03 kcal/mol
|
|
Total GaussFluct 0.266838E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 40.1 secs
|
|
|
|
total energy = -37.33328363 Ry
|
|
estimated scf accuracy < 1.82333677 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.5
|
|
|
|
negative rho (up, down): 3.472E-05 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 1.225E-02 nbox= 0
|
|
iter. # 5 RMS(g-h-1)= 4.991E-03 nbox= 4
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
|
|
solvent charge -0.16683, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.531394
|
|
Na+ 0.695492
|
|
Cl- 0.847048
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.015278 e
|
|
Na+ 0.695492 e
|
|
Cl- -0.847048 e
|
|
Total -0.166834 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.175882E+02 kcal/mol
|
|
Na+ GaussFluct -0.410050E+03 kcal/mol
|
|
Cl- GaussFluct 0.417555E+03 kcal/mol
|
|
Total GaussFluct 0.250932E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 40.4 secs
|
|
|
|
total energy = -37.37786337 Ry
|
|
estimated scf accuracy < 1.28231031 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.00E-02, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 9.387E-05 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 3.163E-02 nbox= 0
|
|
iter. # 9 RMS(g-h-1)= 4.784E-03 nbox= 8
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
|
|
solvent charge -0.13719, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.545140
|
|
Na+ 0.701125
|
|
Cl- 0.826720
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.011596 e
|
|
Na+ 0.701125 e
|
|
Cl- -0.826720 e
|
|
Total -0.137191 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.185235E+02 kcal/mol
|
|
Na+ GaussFluct -0.397077E+03 kcal/mol
|
|
Cl- GaussFluct 0.400626E+03 kcal/mol
|
|
Total GaussFluct 0.220722E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 40.7 secs
|
|
|
|
total energy = -37.41885950 Ry
|
|
estimated scf accuracy < 1.12208505 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.00E-02, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 8.877E-04 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 1.407E-01 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 7.055E-03 nbox= 10
|
|
iter. # 18 RMS(g-h-1)= 4.889E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 18 iterations
|
|
|
|
|
|
solvent charge -0.08302, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.574571
|
|
Na+ 0.715761
|
|
Cl- 0.787774
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.011008 e
|
|
Na+ 0.715761 e
|
|
Cl- -0.787774 e
|
|
Total -0.083021 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.186528E+02 kcal/mol
|
|
Na+ GaussFluct -0.358382E+03 kcal/mol
|
|
Cl- GaussFluct 0.354277E+03 kcal/mol
|
|
Total GaussFluct 0.145475E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 41.3 secs
|
|
|
|
total energy = -37.57776316 Ry
|
|
estimated scf accuracy < 1.58808417 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.00E-02, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 7.321E-04 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 2.333E-02 nbox= 0
|
|
iter. # 7 RMS(g-h-1)= 4.595E-03 nbox= 6
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
|
|
solvent charge -0.10126, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.566291
|
|
Na+ 0.711540
|
|
Cl- 0.800948
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.011857 e
|
|
Na+ 0.711540 e
|
|
Cl- -0.800948 e
|
|
Total -0.101265 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.177973E+02 kcal/mol
|
|
Na+ GaussFluct -0.364200E+03 kcal/mol
|
|
Cl- GaussFluct 0.362456E+03 kcal/mol
|
|
Total GaussFluct 0.160527E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 41.6 secs
|
|
|
|
total energy = -37.62004157 Ry
|
|
estimated scf accuracy < 5.40642377 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.00E-02, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 7.297E-04 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 5.844E-03 nbox= 0
|
|
iter. # 4 RMS(g-h-1)= 4.495E-03 nbox= 3
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
|
|
solvent charge -0.09227, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.561223
|
|
Na+ 0.712496
|
|
Cl- 0.801250
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.003518 e
|
|
Na+ 0.712496 e
|
|
Cl- -0.801250 e
|
|
Total -0.092272 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.175979E+02 kcal/mol
|
|
Na+ GaussFluct -0.364415E+03 kcal/mol
|
|
Cl- GaussFluct 0.362414E+03 kcal/mol
|
|
Total GaussFluct 0.155968E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 41.9 secs
|
|
|
|
total energy = -37.62358611 Ry
|
|
estimated scf accuracy < 4.81500462 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.5
|
|
|
|
negative rho (up, down): 3.201E-03 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 2.708E-01 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.246E-02 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 8.206E-03 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 4.872E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 31 iterations
|
|
|
|
|
|
solvent charge -0.04168, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.531534
|
|
Na+ 0.714863
|
|
Cl- 0.811804
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O 0.055262 e
|
|
Na+ 0.714863 e
|
|
Cl- -0.811804 e
|
|
Total -0.041680 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.127960E+02 kcal/mol
|
|
Na+ GaussFluct -0.279220E+03 kcal/mol
|
|
Cl- GaussFluct 0.267914E+03 kcal/mol
|
|
Total GaussFluct 0.149059E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 42.7 secs
|
|
|
|
total energy = -38.29664225 Ry
|
|
estimated scf accuracy < 4.89983157 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.00E-02, avg # of iterations = 3.1
|
|
|
|
negative rho (up, down): 3.864E-03 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 1.050E-01 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 8.597E-03 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 4.782E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 21 iterations
|
|
|
|
|
|
solvent charge -0.07448, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.554713
|
|
Na+ 0.703430
|
|
Cl- 0.804381
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O 0.026475 e
|
|
Na+ 0.703430 e
|
|
Cl- -0.804381 e
|
|
Total -0.074476 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.129263E+02 kcal/mol
|
|
Na+ GaussFluct -0.321538E+03 kcal/mol
|
|
Cl- GaussFluct 0.316881E+03 kcal/mol
|
|
Total GaussFluct 0.827012E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 43.4 secs
|
|
|
|
total energy = -38.01324609 Ry
|
|
estimated scf accuracy < 17.82948535 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.00E-02, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 2.204E-04 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 2.958E-01 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 2.140E-02 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.021E-02 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 6.078E-03 nbox= 10
|
|
iter. # 36 RMS(g-h-1)= 4.868E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 36 iterations
|
|
|
|
|
|
solvent charge -0.17597, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.535148
|
|
Na+ 0.694139
|
|
Cl- 0.841084
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.029029 e
|
|
Na+ 0.694139 e
|
|
Cl- -0.841084 e
|
|
Total -0.175975 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.111779E+02 kcal/mol
|
|
Na+ GaussFluct -0.387357E+03 kcal/mol
|
|
Cl- GaussFluct 0.393841E+03 kcal/mol
|
|
Total GaussFluct 0.176612E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 44.3 secs
|
|
|
|
total energy = -37.32972510 Ry
|
|
estimated scf accuracy < 12.08190234 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.00E-02, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 1.677E-02 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 3.650E-01 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 3.610E-02 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.675E-02 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.119E-02 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 9.847E-03 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 8.050E-03 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 5.183E-03 nbox= 10
|
|
iter. # 62 RMS(g-h-1)= 4.930E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 62 iterations
|
|
|
|
|
|
solvent charge -0.16459, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.489141
|
|
Na+ 0.700607
|
|
Cl- 0.863933
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.001266 e
|
|
Na+ 0.700607 e
|
|
Cl- -0.863933 e
|
|
Total -0.164592 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.135426E+02 kcal/mol
|
|
Na+ GaussFluct -0.423381E+03 kcal/mol
|
|
Cl- GaussFluct 0.428467E+03 kcal/mol
|
|
Total GaussFluct 0.186278E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 45.9 secs
|
|
|
|
total energy = -37.40578069 Ry
|
|
estimated scf accuracy < 3.50533956 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.00E-02, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 1.026E-02 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 1.343E-01 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.221E-02 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 6.824E-03 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 5.627E-03 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 5.317E-03 nbox= 6
|
|
iter. # 45 RMS(g-h-1)= 4.934E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 45 iterations
|
|
|
|
|
|
solvent charge -0.16561, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.540532
|
|
Na+ 0.698603
|
|
Cl- 0.835736
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.028476 e
|
|
Na+ 0.698603 e
|
|
Cl- -0.835736 e
|
|
Total -0.165609 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.152844E+02 kcal/mol
|
|
Na+ GaussFluct -0.458615E+03 kcal/mol
|
|
Cl- GaussFluct 0.468633E+03 kcal/mol
|
|
Total GaussFluct 0.253019E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 47.1 secs
|
|
|
|
total energy = -37.22769889 Ry
|
|
estimated scf accuracy < 4.27345639 Ry
|
|
|
|
iteration # 15 ecut= 25.00 Ry beta= 0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.246E-02 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 1.918E-01 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.700E-02 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 8.835E-03 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 6.254E-03 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 5.420E-03 nbox= 2
|
|
iter. # 48 RMS(g-h-1)= 4.980E-03 nbox= 9
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 48 iterations
|
|
|
|
|
|
solvent charge -0.13798, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.531307
|
|
Na+ 0.704202
|
|
Cl- 0.832772
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.009409 e
|
|
Na+ 0.704202 e
|
|
Cl- -0.832772 e
|
|
Total -0.137979 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.126839E+02 kcal/mol
|
|
Na+ GaussFluct -0.436423E+03 kcal/mol
|
|
Cl- GaussFluct 0.441937E+03 kcal/mol
|
|
Total GaussFluct 0.181980E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 48.4 secs
|
|
|
|
total energy = -37.52047059 Ry
|
|
estimated scf accuracy < 0.59293486 Ry
|
|
|
|
iteration # 16 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.66E-03, avg # of iterations = 2.8
|
|
|
|
negative rho (up, down): 1.342E-01 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 1.998E-01 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.440E-02 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 6.880E-03 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 5.747E-03 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 5.038E-03 nbox= 6
|
|
iter. # 42 RMS(g-h-1)= 4.970E-03 nbox= 7
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 42 iterations
|
|
|
|
|
|
solvent charge -0.18155, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.499437
|
|
Na+ 0.706467
|
|
Cl- 0.865439
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.022575 e
|
|
Na+ 0.706467 e
|
|
Cl- -0.865439 e
|
|
Total -0.181547 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.960475E+01 kcal/mol
|
|
Na+ GaussFluct -0.427010E+03 kcal/mol
|
|
Cl- GaussFluct 0.430386E+03 kcal/mol
|
|
Total GaussFluct 0.129808E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 49.6 secs
|
|
|
|
total energy = -37.83149815 Ry
|
|
estimated scf accuracy < 3.52613591 Ry
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.66E-03, avg # of iterations = 2.9
|
|
|
|
negative rho (up, down): 5.340E-02 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 3.835E-01 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 3.495E-02 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.313E-02 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 7.670E-03 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 6.360E-03 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 5.278E-03 nbox= 10
|
|
iter. # 53 RMS(g-h-1)= 4.934E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 53 iterations
|
|
|
|
|
|
solvent charge -0.21999, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.479568
|
|
Na+ 0.703789
|
|
Cl- 0.883892
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.039889 e
|
|
Na+ 0.703789 e
|
|
Cl- -0.883892 e
|
|
Total -0.219992 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.950390E+01 kcal/mol
|
|
Na+ GaussFluct -0.372625E+03 kcal/mol
|
|
Cl- GaussFluct 0.373249E+03 kcal/mol
|
|
Total GaussFluct 0.101277E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 51.3 secs
|
|
|
|
total energy = -37.57914073 Ry
|
|
estimated scf accuracy < 4.71424362 Ry
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.66E-03, avg # of iterations = 2.8
|
|
|
|
negative rho (up, down): 9.524E-04 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 2.944E-01 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.685E-02 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.135E-02 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 6.170E-03 nbox= 10
|
|
iter. # 40 RMS(g-h-1)= 4.967E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 40 iterations
|
|
|
|
|
|
solvent charge -0.18184, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.510898
|
|
Na+ 0.691093
|
|
Cl- 0.861009
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.011920 e
|
|
Na+ 0.691093 e
|
|
Cl- -0.861009 e
|
|
Total -0.181836 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.110364E+02 kcal/mol
|
|
Na+ GaussFluct -0.424107E+03 kcal/mol
|
|
Cl- GaussFluct 0.433745E+03 kcal/mol
|
|
Total GaussFluct 0.206739E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 52.4 secs
|
|
|
|
total energy = -36.95352346 Ry
|
|
estimated scf accuracy < 7.84993149 Ry
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.66E-03, avg # of iterations = 2.8
|
|
|
|
negative rho (up, down): 1.941E-03 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 1.301E-01 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 8.000E-03 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 6.219E-03 nbox= 10
|
|
iter. # 29 RMS(g-h-1)= 4.949E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 29 iterations
|
|
|
|
|
|
solvent charge -0.19219, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.497130
|
|
Na+ 0.688212
|
|
Cl- 0.874470
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.005927 e
|
|
Na+ 0.688212 e
|
|
Cl- -0.874470 e
|
|
Total -0.192185 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.973071E+01 kcal/mol
|
|
Na+ GaussFluct -0.395141E+03 kcal/mol
|
|
Cl- GaussFluct 0.402886E+03 kcal/mol
|
|
Total GaussFluct 0.174759E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 53.3 secs
|
|
|
|
total energy = -37.39970729 Ry
|
|
estimated scf accuracy < 0.38823633 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta= 0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.36E-03, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 7.619E-04 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 3.097E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 5.127E-03 nbox= 10
|
|
iter. # 12 RMS(g-h-1)= 4.732E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
|
|
solvent charge -0.20277, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.493213
|
|
Na+ 0.690107
|
|
Cl- 0.879563
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.013309 e
|
|
Na+ 0.690107 e
|
|
Cl- -0.879563 e
|
|
Total -0.202765 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.999978E+01 kcal/mol
|
|
Na+ GaussFluct -0.405148E+03 kcal/mol
|
|
Cl- GaussFluct 0.413986E+03 kcal/mol
|
|
Total GaussFluct 0.188376E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 53.7 secs
|
|
|
|
total energy = -37.36755664 Ry
|
|
estimated scf accuracy < 2.18333731 Ry
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.36E-03, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 7.595E-05 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 2.391E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 4.859E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 11 iterations
|
|
|
|
|
|
solvent charge -0.18454, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.498940
|
|
Na+ 0.691578
|
|
Cl- 0.874986
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.001130 e
|
|
Na+ 0.691578 e
|
|
Cl- -0.874986 e
|
|
Total -0.184538 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.954664E+01 kcal/mol
|
|
Na+ GaussFluct -0.413930E+03 kcal/mol
|
|
Cl- GaussFluct 0.422861E+03 kcal/mol
|
|
Total GaussFluct 0.184771E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 54.3 secs
|
|
|
|
total energy = -37.34758852 Ry
|
|
estimated scf accuracy < 0.94954868 Ry
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.36E-03, avg # of iterations = 2.5
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 7.851E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 7.205E-03 nbox= 10
|
|
iter. # 17 RMS(g-h-1)= 4.922E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 17 iterations
|
|
|
|
|
|
solvent charge -0.19829, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.495244
|
|
Na+ 0.696165
|
|
Cl- 0.875509
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.018943 e
|
|
Na+ 0.696165 e
|
|
Cl- -0.875509 e
|
|
Total -0.198288 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.106376E+02 kcal/mol
|
|
Na+ GaussFluct -0.421375E+03 kcal/mol
|
|
Cl- GaussFluct 0.428749E+03 kcal/mol
|
|
Total GaussFluct 0.180117E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 54.9 secs
|
|
|
|
total energy = -37.33169882 Ry
|
|
estimated scf accuracy < 0.41533046 Ry
|
|
|
|
iteration # 23 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.36E-03, avg # of iterations = 2.5
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 5.012E-03
|
|
iter. # 1 RMS(g-h-1)= 4.279E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 5.166E-03 nbox= 10
|
|
iter. # 12 RMS(g-h-1)= 4.913E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
|
|
solvent charge -0.21685, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.482493
|
|
Na+ 0.702285
|
|
Cl- 0.880911
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.038226 e
|
|
Na+ 0.702285 e
|
|
Cl- -0.880911 e
|
|
Total -0.216852 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.117679E+02 kcal/mol
|
|
Na+ GaussFluct -0.425189E+03 kcal/mol
|
|
Cl- GaussFluct 0.433103E+03 kcal/mol
|
|
Total GaussFluct 0.196823E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 55.5 secs
|
|
|
|
total energy = -37.32341412 Ry
|
|
estimated scf accuracy < 0.11779544 Ry
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.32E-03, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 7.923E-07 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.219E-04
|
|
iter. # 1 RMS(g-h-1)= 2.373E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 5.055E-03 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 4.000E-03 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 3.606E-03 nbox= 4
|
|
iter. # 41 RMS(g-h-1)= 3.247E-03 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 2.873E-03 nbox= 8
|
|
iter. # 61 RMS(g-h-1)= 2.573E-03 nbox= 2
|
|
iter. # 71 RMS(g-h-1)= 2.178E-03 nbox= 10
|
|
iter. # 81 RMS(g-h-1)= 1.873E-03 nbox= 6
|
|
iter. # 91 RMS(g-h-1)= 1.750E-03 nbox= 10
|
|
iter. # 101 RMS(g-h-1)= 1.577E-03 nbox= 10
|
|
iter. # 111 RMS(g-h-1)= 1.318E-03 nbox= 4
|
|
iter. # 121 RMS(g-h-1)= 9.357E-04 nbox= 10
|
|
iter. # 131 RMS(g-h-1)= 7.483E-04 nbox= 10
|
|
iter. # 141 RMS(g-h-1)= 6.830E-04 nbox= 2
|
|
iter. # 151 RMS(g-h-1)= 6.378E-04 nbox= 10
|
|
iter. # 161 RMS(g-h-1)= 6.101E-04 nbox= 6
|
|
iter. # 171 RMS(g-h-1)= 5.934E-04 nbox= 10
|
|
iter. # 181 RMS(g-h-1)= 5.720E-04 nbox= 10
|
|
iter. # 191 RMS(g-h-1)= 5.590E-04 nbox= 4
|
|
iter. # 201 RMS(g-h-1)= 5.493E-04 nbox= 10
|
|
iter. # 211 RMS(g-h-1)= 5.404E-04 nbox= 8
|
|
iter. # 221 RMS(g-h-1)= 5.299E-04 nbox= 2
|
|
iter. # 231 RMS(g-h-1)= 5.122E-04 nbox= 10
|
|
iter. # 241 RMS(g-h-1)= 4.961E-04 nbox= 6
|
|
iter. # 251 RMS(g-h-1)= 4.885E-04 nbox= 10
|
|
iter. # 261 RMS(g-h-1)= 4.742E-04 nbox= 10
|
|
iter. # 271 RMS(g-h-1)= 4.415E-04 nbox= 4
|
|
iter. # 281 RMS(g-h-1)= 3.808E-04 nbox= 10
|
|
iter. # 291 RMS(g-h-1)= 3.484E-04 nbox= 8
|
|
iter. # 301 RMS(g-h-1)= 3.260E-04 nbox= 2
|
|
iter. # 311 RMS(g-h-1)= 3.135E-04 nbox= 10
|
|
iter. # 321 RMS(g-h-1)= 2.935E-04 nbox= 6
|
|
iter. # 331 RMS(g-h-1)= 2.210E-04 nbox= 10
|
|
iter. # 341 RMS(g-h-1)= 1.584E-04 nbox= 10
|
|
iter. # 349 RMS(g-h-1)= 1.138E-04 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 349 iterations
|
|
|
|
|
|
solvent charge -0.09884, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.536706
|
|
Na+ 0.717097
|
|
Cl- 0.816202
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O 0.000269 e
|
|
Na+ 0.717097 e
|
|
Cl- -0.816202 e
|
|
Total -0.098836 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.910157E+01 kcal/mol
|
|
Na+ GaussFluct -0.425244E+03 kcal/mol
|
|
Cl- GaussFluct 0.429251E+03 kcal/mol
|
|
Total GaussFluct 0.131091E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 65.6 secs
|
|
|
|
total energy = -37.32032313 Ry
|
|
estimated scf accuracy < 0.00298670 Ry
|
|
|
|
iteration # 25 ecut= 25.00 Ry beta= 0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.36E-05, avg # of iterations = 9.5
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 4.548E-03
|
|
iter. # 1 RMS(g-h-1)= 3.669E-02 nbox= 0
|
|
iter. # 8 RMS(g-h-1)= 3.775E-03 nbox= 7
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
|
|
solvent charge -0.11375, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.533828
|
|
Na+ 0.720591
|
|
Cl- 0.822007
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.012338 e
|
|
Na+ 0.720591 e
|
|
Cl- -0.822007 e
|
|
Total -0.113753 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.872261E+01 kcal/mol
|
|
Na+ GaussFluct -0.429450E+03 kcal/mol
|
|
Cl- GaussFluct 0.434381E+03 kcal/mol
|
|
Total GaussFluct 0.136537E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 66.2 secs
|
|
|
|
total energy = -37.32255649 Ry
|
|
estimated scf accuracy < 0.04341491 Ry
|
|
|
|
iteration # 26 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 3.36E-05, avg # of iterations = 3.4
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 7.906E-04
|
|
iter. # 1 RMS(g-h-1)= 2.654E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 2.598E-03 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.298E-03 nbox= 10
|
|
iter. # 29 RMS(g-h-1)= 7.819E-04 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 29 iterations
|
|
|
|
|
|
solvent charge -0.10587, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.535268
|
|
Na+ 0.715298
|
|
Cl- 0.818151
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.003012 e
|
|
Na+ 0.715298 e
|
|
Cl- -0.818151 e
|
|
Total -0.105866 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.877653E+01 kcal/mol
|
|
Na+ GaussFluct -0.430322E+03 kcal/mol
|
|
Cl- GaussFluct 0.435144E+03 kcal/mol
|
|
Total GaussFluct 0.135985E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 67.3 secs
|
|
|
|
total energy = -37.32293752 Ry
|
|
estimated scf accuracy < 0.01190525 Ry
|
|
|
|
iteration # 27 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 3.36E-05, avg # of iterations = 3.1
|
|
|
|
negative rho (up, down): 8.557E-08 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 6.759E-05
|
|
iter. # 1 RMS(g-h-1)= 2.433E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 2.166E-03 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.087E-03 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 9.439E-04 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 5.899E-04 nbox= 8
|
|
iter. # 51 RMS(g-h-1)= 3.394E-04 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 2.165E-04 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 1.675E-04 nbox= 10
|
|
iter. # 81 RMS(g-h-1)= 1.521E-04 nbox= 10
|
|
iter. # 91 RMS(g-h-1)= 1.501E-04 nbox= 7
|
|
iter. # 101 RMS(g-h-1)= 1.484E-04 nbox= 10
|
|
iter. # 111 RMS(g-h-1)= 1.462E-04 nbox= 10
|
|
iter. # 121 RMS(g-h-1)= 1.453E-04 nbox= 5
|
|
iter. # 131 RMS(g-h-1)= 1.438E-04 nbox= 10
|
|
iter. # 141 RMS(g-h-1)= 1.369E-04 nbox= 9
|
|
iter. # 151 RMS(g-h-1)= 1.280E-04 nbox= 3
|
|
iter. # 161 RMS(g-h-1)= 1.193E-04 nbox= 10
|
|
iter. # 171 RMS(g-h-1)= 1.093E-04 nbox= 7
|
|
iter. # 181 RMS(g-h-1)= 1.023E-04 nbox= 10
|
|
iter. # 191 RMS(g-h-1)= 9.863E-05 nbox= 10
|
|
iter. # 201 RMS(g-h-1)= 9.564E-05 nbox= 5
|
|
iter. # 211 RMS(g-h-1)= 9.207E-05 nbox= 10
|
|
iter. # 221 RMS(g-h-1)= 8.276E-05 nbox= 9
|
|
iter. # 231 RMS(g-h-1)= 7.071E-05 nbox= 3
|
|
iter. # 233 RMS(g-h-1)= 6.745E-05 nbox= 5
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 233 iterations
|
|
|
|
|
|
solvent charge -0.09849, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.542309
|
|
Na+ 0.714367
|
|
Cl- 0.813329
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O 0.000476 e
|
|
Na+ 0.714367 e
|
|
Cl- -0.813329 e
|
|
Total -0.098487 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.910245E+01 kcal/mol
|
|
Na+ GaussFluct -0.428649E+03 kcal/mol
|
|
Cl- GaussFluct 0.433250E+03 kcal/mol
|
|
Total GaussFluct 0.137040E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 73.0 secs
|
|
|
|
total energy = -37.32046004 Ry
|
|
estimated scf accuracy < 0.00193138 Ry
|
|
|
|
iteration # 28 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.17E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.802E-06 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.280E-04
|
|
iter. # 1 RMS(g-h-1)= 8.980E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 7.320E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 3.811E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 2.979E-04 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.898E-04 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.455E-04 nbox= 10
|
|
iter. # 57 RMS(g-h-1)= 1.232E-04 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 57 iterations
|
|
|
|
|
|
solvent charge -0.10326, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.542073
|
|
Na+ 0.711766
|
|
Cl- 0.814250
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.000779 e
|
|
Na+ 0.711766 e
|
|
Cl- -0.814250 e
|
|
Total -0.103263 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.915874E+01 kcal/mol
|
|
Na+ GaussFluct -0.424544E+03 kcal/mol
|
|
Cl- GaussFluct 0.429056E+03 kcal/mol
|
|
Total GaussFluct 0.136709E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 74.4 secs
|
|
|
|
total energy = -37.32388658 Ry
|
|
estimated scf accuracy < 0.00309806 Ry
|
|
|
|
iteration # 29 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.17E-05, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 4.309E-08 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 6.339E-05
|
|
iter. # 1 RMS(g-h-1)= 1.217E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 4.551E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 2.205E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.823E-04 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.736E-04 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.491E-04 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 1.151E-04 nbox= 4
|
|
iter. # 71 RMS(g-h-1)= 1.016E-04 nbox= 10
|
|
iter. # 81 RMS(g-h-1)= 8.694E-05 nbox= 8
|
|
iter. # 91 RMS(g-h-1)= 7.870E-05 nbox= 2
|
|
iter. # 101 RMS(g-h-1)= 7.285E-05 nbox= 10
|
|
iter. # 111 RMS(g-h-1)= 6.954E-05 nbox= 6
|
|
iter. # 121 RMS(g-h-1)= 6.623E-05 nbox= 10
|
|
iter. # 131 RMS(g-h-1)= 6.506E-05 nbox= 10
|
|
iter. # 140 RMS(g-h-1)= 6.338E-05 nbox= 3
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 140 iterations
|
|
|
|
|
|
solvent charge -0.10120, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.551190
|
|
Na+ 0.708044
|
|
Cl- 0.808806
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.000438 e
|
|
Na+ 0.708044 e
|
|
Cl- -0.808806 e
|
|
Total -0.101199 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.908759E+01 kcal/mol
|
|
Na+ GaussFluct -0.419664E+03 kcal/mol
|
|
Cl- GaussFluct 0.424497E+03 kcal/mol
|
|
Total GaussFluct 0.139203E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 77.7 secs
|
|
|
|
total energy = -37.32504744 Ry
|
|
estimated scf accuracy < 0.00184194 Ry
|
|
|
|
iteration # 30 ecut= 25.00 Ry beta= 0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.07E-05, avg # of iterations = 1.5
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 4.305E-04
|
|
iter. # 1 RMS(g-h-1)= 8.243E-04 nbox= 0
|
|
iter. # 3 RMS(g-h-1)= 3.922E-04 nbox= 2
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
|
|
solvent charge -0.09963, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.551388
|
|
Na+ 0.707955
|
|
Cl- 0.809105
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O 0.001523 e
|
|
Na+ 0.707955 e
|
|
Cl- -0.809105 e
|
|
Total -0.099627 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.908098E+01 kcal/mol
|
|
Na+ GaussFluct -0.419816E+03 kcal/mol
|
|
Cl- GaussFluct 0.424765E+03 kcal/mol
|
|
Total GaussFluct 0.140296E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 77.9 secs
|
|
|
|
total energy = -37.32381836 Ry
|
|
estimated scf accuracy < 0.00759433 Ry
|
|
|
|
iteration # 31 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.07E-05, avg # of iterations = 2.7
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 4.118E-04
|
|
iter. # 1 RMS(g-h-1)= 2.773E-03 nbox= 0
|
|
iter. # 8 RMS(g-h-1)= 3.370E-04 nbox= 7
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
|
|
solvent charge -0.10383, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.550692
|
|
Na+ 0.707138
|
|
Cl- 0.810124
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.000844 e
|
|
Na+ 0.707138 e
|
|
Cl- -0.810124 e
|
|
Total -0.103830 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.903436E+01 kcal/mol
|
|
Na+ GaussFluct -0.420454E+03 kcal/mol
|
|
Cl- GaussFluct 0.425556E+03 kcal/mol
|
|
Total GaussFluct 0.141367E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 78.3 secs
|
|
|
|
total energy = -37.32559018 Ry
|
|
estimated scf accuracy < 0.00734972 Ry
|
|
|
|
iteration # 32 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.07E-05, avg # of iterations = 2.6
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 2.125E-05
|
|
iter. # 1 RMS(g-h-1)= 2.219E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 2.803E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.917E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.413E-04 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.139E-04 nbox= 2
|
|
iter. # 51 RMS(g-h-1)= 8.064E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 4.741E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 3.497E-05 nbox= 10
|
|
iter. # 81 RMS(g-h-1)= 2.821E-05 nbox= 10
|
|
iter. # 91 RMS(g-h-1)= 2.651E-05 nbox= 4
|
|
iter. # 101 RMS(g-h-1)= 2.566E-05 nbox= 10
|
|
iter. # 111 RMS(g-h-1)= 2.505E-05 nbox= 8
|
|
iter. # 121 RMS(g-h-1)= 2.434E-05 nbox= 2
|
|
iter. # 131 RMS(g-h-1)= 2.337E-05 nbox= 10
|
|
iter. # 141 RMS(g-h-1)= 2.293E-05 nbox= 6
|
|
iter. # 151 RMS(g-h-1)= 2.240E-05 nbox= 10
|
|
iter. # 161 RMS(g-h-1)= 2.134E-05 nbox= 10
|
|
iter. # 162 RMS(g-h-1)= 2.122E-05 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 162 iterations
|
|
|
|
|
|
solvent charge -0.10031, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.554568
|
|
Na+ 0.706981
|
|
Cl- 0.807188
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.000102 e
|
|
Na+ 0.706981 e
|
|
Cl- -0.807188 e
|
|
Total -0.100309 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.919746E+01 kcal/mol
|
|
Na+ GaussFluct -0.420518E+03 kcal/mol
|
|
Cl- GaussFluct 0.425622E+03 kcal/mol
|
|
Total GaussFluct 0.143010E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 82.1 secs
|
|
|
|
total energy = -37.32336531 Ry
|
|
estimated scf accuracy < 0.00082079 Ry
|
|
|
|
iteration # 33 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 9.22E-06, avg # of iterations = 2.9
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 2.891E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 2.983E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 6.302E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 3.749E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 3.373E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 3.131E-05 nbox= 9
|
|
iter. # 61 RMS(g-h-1)= 2.717E-05 nbox= 3
|
|
iter. # 71 RMS(g-h-1)= 2.216E-05 nbox= 10
|
|
iter. # 81 RMS(g-h-1)= 1.935E-05 nbox= 7
|
|
iter. # 91 RMS(g-h-1)= 1.706E-05 nbox= 10
|
|
iter. # 101 RMS(g-h-1)= 1.228E-05 nbox= 10
|
|
iter. # 110 RMS(g-h-1)= 9.889E-06 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 110 iterations
|
|
|
|
|
|
solvent charge -0.10022, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.555946
|
|
Na+ 0.706412
|
|
Cl- 0.806545
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.000083 e
|
|
Na+ 0.706412 e
|
|
Cl- -0.806545 e
|
|
Total -0.100216 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.924022E+01 kcal/mol
|
|
Na+ GaussFluct -0.420315E+03 kcal/mol
|
|
Cl- GaussFluct 0.425521E+03 kcal/mol
|
|
Total GaussFluct 0.144464E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 84.8 secs
|
|
|
|
total energy = -37.32293861 Ry
|
|
estimated scf accuracy < 0.00007129 Ry
|
|
|
|
iteration # 34 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 8.01E-07, avg # of iterations = 2.8
|
|
|
|
negative rho (up, down): 9.726E-07 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 2.079E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.793E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 6.785E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 5.690E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 4.708E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 3.515E-05 nbox= 7
|
|
iter. # 61 RMS(g-h-1)= 2.886E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 2.577E-05 nbox= 8
|
|
iter. # 81 RMS(g-h-1)= 2.427E-05 nbox= 2
|
|
iter. # 91 RMS(g-h-1)= 2.166E-05 nbox= 10
|
|
iter. # 101 RMS(g-h-1)= 2.051E-05 nbox= 6
|
|
iter. # 111 RMS(g-h-1)= 1.924E-05 nbox= 10
|
|
iter. # 121 RMS(g-h-1)= 1.698E-05 nbox= 10
|
|
iter. # 131 RMS(g-h-1)= 1.290E-05 nbox= 10
|
|
iter. # 141 RMS(g-h-1)= 1.010E-05 nbox= 10
|
|
iter. # 142 RMS(g-h-1)= 9.893E-06 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 142 iterations
|
|
|
|
|
|
solvent charge -0.10010, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.556507
|
|
Na+ 0.706169
|
|
Cl- 0.806206
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.000060 e
|
|
Na+ 0.706169 e
|
|
Cl- -0.806206 e
|
|
Total -0.100096 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.925451E+01 kcal/mol
|
|
Na+ GaussFluct -0.419721E+03 kcal/mol
|
|
Cl- GaussFluct 0.424924E+03 kcal/mol
|
|
Total GaussFluct 0.144574E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 88.0 secs
|
|
|
|
total energy = -37.32295352 Ry
|
|
estimated scf accuracy < 0.00009257 Ry
|
|
|
|
iteration # 35 ecut= 25.00 Ry beta= 0.20
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 8.01E-07, avg # of iterations = 10.5
|
|
|
|
negative rho (up, down): 1.840E-06 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 8.023E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 4.709E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 2.703E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.600E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.240E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 9.984E-06 nbox= 5
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 51 iterations
|
|
|
|
|
|
solvent charge -0.10005, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.557029
|
|
Na+ 0.705987
|
|
Cl- 0.805992
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.000041 e
|
|
Na+ 0.705987 e
|
|
Cl- -0.805992 e
|
|
Total -0.100046 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.926973E+01 kcal/mol
|
|
Na+ GaussFluct -0.419975E+03 kcal/mol
|
|
Cl- GaussFluct 0.425235E+03 kcal/mol
|
|
Total GaussFluct 0.145298E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 89.3 secs
|
|
|
|
total energy = -37.32269432 Ry
|
|
estimated scf accuracy < 0.00029606 Ry
|
|
|
|
iteration # 36 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 8.01E-07, avg # of iterations = 2.8
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 9.287E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 5.126E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 2.065E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.368E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.227E-05 nbox= 10
|
|
iter. # 48 RMS(g-h-1)= 9.524E-06 nbox= 7
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 48 iterations
|
|
|
|
|
|
solvent charge -0.09981, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.557372
|
|
Na+ 0.705935
|
|
Cl- 0.805792
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O 0.000043 e
|
|
Na+ 0.705935 e
|
|
Cl- -0.805792 e
|
|
Total -0.099814 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.926649E+01 kcal/mol
|
|
Na+ GaussFluct -0.420155E+03 kcal/mol
|
|
Cl- GaussFluct 0.425437E+03 kcal/mol
|
|
Total GaussFluct 0.145490E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 90.4 secs
|
|
|
|
total energy = -37.32254591 Ry
|
|
estimated scf accuracy < 0.00000532 Ry
|
|
|
|
iteration # 37 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 5.98E-08, avg # of iterations = 3.0
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 6.429E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 6.730E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 3.059E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 2.492E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 2.089E-05 nbox= 6
|
|
iter. # 51 RMS(g-h-1)= 9.466E-06 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 51 iterations
|
|
|
|
|
|
solvent charge -0.09976, renormalised to -0.10000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 8.557462
|
|
Na+ 0.705930
|
|
Cl- 0.805739
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O 0.000053 e
|
|
Na+ 0.705930 e
|
|
Cl- -0.805739 e
|
|
Total -0.099756 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct 0.928322E+01 kcal/mol
|
|
Na+ GaussFluct -0.420272E+03 kcal/mol
|
|
Cl- GaussFluct 0.425557E+03 kcal/mol
|
|
Total GaussFluct 0.145678E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 92.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2565 PWs) bands (ev):
|
|
|
|
-15.8993 -14.1347 -11.7329 -8.5380 -4.9771 -2.7048 -1.8616 -0.8106
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 2480 PWs) bands (ev):
|
|
|
|
-10.0416 -9.9722 -8.5441 -8.0123 -5.9683 -5.7485 -2.8984 -2.8409
|
|
|
|
the Fermi energy is -5.9486 ev
|
|
|
|
! total energy = -37.32247206 Ry
|
|
estimated scf accuracy < 0.00000038 Ry
|
|
smearing contrib. (-TS) = -0.00463014 Ry
|
|
internal energy E=F+TS = -37.31784192 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 179.99138861 Ry
|
|
hartree contribution = -87.58505464 Ry
|
|
xc contribution = -29.88808030 Ry
|
|
ewald contribution = -99.88691506 Ry
|
|
solvation energy (RISM) = 0.04646173 Ry
|
|
level-shifting contrib. = 0.00435775 Ry
|
|
|
|
convergence has been achieved in 37 iterations
|
|
|
|
Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/tempdir/Al-NaCl_aq.save/
|
|
|
|
init_run : 3.52s CPU 3.75s WALL ( 1 calls)
|
|
electrons : 51.62s CPU 57.33s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
potinit : 3.24s CPU 3.44s WALL ( 1 calls)
|
|
hinit0 : 0.24s CPU 0.25s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.07s CPU 1.26s WALL ( 37 calls)
|
|
sum_band : 0.65s CPU 0.83s WALL ( 37 calls)
|
|
v_of_rho : 1.41s CPU 1.71s WALL ( 38 calls)
|
|
newd : 0.33s CPU 0.43s WALL ( 38 calls)
|
|
mix_rho : 0.21s CPU 0.25s WALL ( 37 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 150 calls)
|
|
init_us_2:cp : 0.02s CPU 0.02s WALL ( 150 calls)
|
|
crmmdiagg : 0.41s CPU 0.47s WALL ( 56 calls)
|
|
wfcrot : 0.30s CPU 0.37s WALL ( 58 calls)
|
|
|
|
Called by *rmmdiagg:
|
|
h_psi : 0.87s CPU 1.00s WALL ( 297 calls)
|
|
s_psi : 0.01s CPU 0.01s WALL ( 297 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 101 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 297 calls)
|
|
vloc_psi : 0.83s CPU 0.96s WALL ( 297 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 297 calls)
|
|
|
|
General routines
|
|
calbec : 0.03s CPU 0.03s WALL ( 371 calls)
|
|
fft : 0.95s CPU 1.04s WALL ( 607 calls)
|
|
ffts : 0.04s CPU 0.04s WALL ( 75 calls)
|
|
fftw : 0.90s CPU 1.06s WALL ( 3596 calls)
|
|
interpolate : 0.09s CPU 0.12s WALL ( 38 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.75s CPU 0.81s WALL ( 17776 calls)
|
|
fft_scatt_yz : 2.38s CPU 2.60s WALL ( 17776 calls)
|
|
|
|
RISM routines
|
|
1DRISM_pre : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
1DRISM_run : 28.60s CPU 30.33s WALL ( 1 calls)
|
|
3DRISM_pre : 0.70s CPU 0.74s WALL ( 1 calls)
|
|
3DRISM_run : 50.10s CPU 55.05s WALL ( 38 calls)
|
|
3DRISM_vsol : 0.08s CPU 0.11s WALL ( 38 calls)
|
|
|
|
PWSCF : 1m24.31s CPU 1m32.08s WALL
|
|
|
|
|
|
This run was terminated on: 16:16:47 19Jan2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|