mirror of https://gitlab.com/QEF/q-e.git
788 lines
29 KiB
Plaintext
788 lines
29 KiB
Plaintext
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Program PWSCF v.7.0 starts on 19Jan2022 at 16:16:48
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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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gamma-point specific algorithms are used
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Message from routine find_sym:
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Not a group! Trying with lower acceptance parameter...
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Message from routine find_sym:
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Still not a group! symmetry disabled
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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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0.33427032E+02 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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0.60221420E+00 cell^-1
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0.89238937E-04 bohr^-3
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0.10000000E+01 mol/L
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0.22989770E-01 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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0.60221420E+00 cell^-1
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0.89238937E-04 bohr^-3
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0.10000000E+01 mol/L
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0.35452700E-01 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)= 8.895E-04 nbox= 0 T= 2400.00K
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iter. # 101 RMS(g-h-1)= 1.123E-06 nbox= 20 T= 1600.00K
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iter. # 201 RMS(g-h-1)= 2.449E-06 nbox= 12 T= 711.11K
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iter. # 301 RMS(g-h-1)= 1.211E-06 nbox= 20 T= 474.07K
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iter. # 401 RMS(g-h-1)= 3.570E-05 nbox= 3 T= 300.00K
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iter. # 501 RMS(g-h-1)= 3.507E-07 nbox= 20 T= 300.00K
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iter. # 601 RMS(g-h-1)= 2.300E-07 nbox= 20 T= 300.00K
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iter. # 701 RMS(g-h-1)= 1.696E-07 nbox= 20 T= 300.00K
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iter. # 801 RMS(g-h-1)= 1.320E-07 nbox= 20 T= 300.00K
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iter. # 901 RMS(g-h-1)= 1.183E-07 nbox= 20 T= 300.00K
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iter. # 1001 RMS(g-h-1)= 1.023E-07 nbox= 20 T= 300.00K
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iter. # 1101 RMS(g-h-1)= 8.917E-08 nbox= 20 T= 300.00K
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iter. # 1201 RMS(g-h-1)= 8.038E-08 nbox= 20 T= 300.00K
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iter. # 1301 RMS(g-h-1)= 6.893E-08 nbox= 20 T= 300.00K
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iter. # 1401 RMS(g-h-1)= 6.173E-08 nbox= 20 T= 300.00K
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iter. # 1501 RMS(g-h-1)= 5.785E-08 nbox= 20 T= 300.00K
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iter. # 1601 RMS(g-h-1)= 5.724E-08 nbox= 20 T= 300.00K
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iter. # 1701 RMS(g-h-1)= 6.665E-08 nbox= 11 T= 300.00K
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iter. # 1801 RMS(g-h-1)= 6.408E-08 nbox= 5 T= 300.00K
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iter. # 1901 RMS(g-h-1)= 5.054E-08 nbox= 20 T= 300.00K
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iter. # 2001 RMS(g-h-1)= 3.731E-08 nbox= 20 T= 300.00K
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iter. # 2101 RMS(g-h-1)= 2.735E-08 nbox= 20 T= 300.00K
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iter. # 2201 RMS(g-h-1)= 2.370E-08 nbox= 20 T= 300.00K
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iter. # 2301 RMS(g-h-1)= 2.169E-08 nbox= 20 T= 300.00K
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iter. # 2401 RMS(g-h-1)= 2.091E-08 nbox= 20 T= 300.00K
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iter. # 2501 RMS(g-h-1)= 1.994E-08 nbox= 20 T= 300.00K
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iter. # 2601 RMS(g-h-1)= 1.879E-08 nbox= 20 T= 300.00K
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iter. # 2701 RMS(g-h-1)= 1.698E-08 nbox= 20 T= 300.00K
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iter. # 2801 RMS(g-h-1)= 1.487E-08 nbox= 20 T= 300.00K
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iter. # 2901 RMS(g-h-1)= 1.331E-08 nbox= 20 T= 300.00K
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iter. # 3001 RMS(g-h-1)= 1.220E-08 nbox= 20 T= 300.00K
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iter. # 3101 RMS(g-h-1)= 1.100E-08 nbox= 20 T= 300.00K
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iter. # 3201 RMS(g-h-1)= 1.006E-08 nbox= 20 T= 300.00K
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iter. # 3207 RMS(g-h-1)= 9.994E-09 nbox= 20 T= 300.00K
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End of 1D-RISM calculation
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convergence has been achieved in 3207 iterations
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Chemical potential of solvation
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H2O H2O Closure 0.150679E+01 kcal/mol
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GaussFluct -0.182401E+01 kcal/mol
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Na+ Closure -0.625887E+00 kcal/mol
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GaussFluct -0.663484E+00 kcal/mol
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Cl- Closure -0.499403E+00 kcal/mol
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GaussFluct -0.544488E+00 kcal/mol
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Total Closure 0.381500E+00 kcal/mol
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GaussFluct -0.303198E+01 kcal/mol
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Na+ H2O Closure -0.347411E+02 kcal/mol
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GaussFluct -0.368279E+02 kcal/mol
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Na+ Closure 0.351526E+06 kcal/mol
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GaussFluct 0.351526E+06 kcal/mol
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Cl- Closure -0.351571E+06 kcal/mol
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GaussFluct -0.351571E+06 kcal/mol
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Total Closure -0.799020E+02 kcal/mol
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GaussFluct -0.820623E+02 kcal/mol
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Cl- H2O Closure -0.277203E+02 kcal/mol
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GaussFluct -0.302228E+02 kcal/mol
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Na+ Closure -0.351571E+06 kcal/mol
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GaussFluct -0.351571E+06 kcal/mol
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Cl- Closure 0.351527E+06 kcal/mol
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GaussFluct 0.351527E+06 kcal/mol
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Total Closure -0.723468E+02 kcal/mol
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GaussFluct -0.749299E+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 3192 1421 358 192292 56900 7121
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Max 3193 1424 359 192295 56901 7122
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Sum 6385 2845 717 384587 113801 14243
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 18.8973 a.u.
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unit-cell volume = 6748.3345 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 8.00
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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 = -1.0000
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grid points for fit at edges = 4
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celldm(1)= 18.897261 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) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Cl read from file:
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/Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/pseudo/Cl.pbe-n-van.UPF
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MD5 check sum: b4189aaf119dcb748bbe99508aaca0da
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Pseudo is Ultrasoft + core correction, Zval = 7.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 909 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 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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Cl 7.00 35.45270 Cl( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 Cl tau( 1) = ( 0.5000000 0.5000000 0.0000000 )
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number of k points= 1 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 = 2.0000000
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Dense grid: 192294 G-vectors FFT dimensions: ( 96, 96, 96)
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Smooth grid: 56901 G-vectors FFT dimensions: ( 64, 64, 64)
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Estimated max dynamical RAM per process > 135.60 MB
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Estimated total dynamical RAM > 271.21 MB
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Solute:
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# atom E (kcal/mol) S (angs)
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1 Cl 0.22700000 3.51637724 UFF
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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: 56901 G-vectors FFT dimensions: ( 64, 64, 64)
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Boundary Conditions : Solvent-Slab-Solvent
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unit-cell (in bohr) : [ -9.448631 9.448631]
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expand-cell (in bohr) : [ -59.939751 59.644481]
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solvent of left (in bohr) : [ -59.939751 0.000000]
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solvent of right (in bohr) : [ 0.000000 59.644481]
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reference of potential : average of both sides
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#grids to fit at edges of unit-cell = 4
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Laue grid: 1423 Gxy-vectors FFT dimensions: ( 64, 64, 405)
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Initial potential from superposition of free atoms
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starting charge 7.0000, renormalised to 8.0000
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negative rho (up, down): 7.443E-03 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)= 1.023E+00 nbox= 0
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iter. # 11 RMS(g-h-1)= 5.152E-02 nbox= 10
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iter. # 21 RMS(g-h-1)= 2.239E-02 nbox= 10
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iter. # 31 RMS(g-h-1)= 7.786E-03 nbox= 10
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iter. # 39 RMS(g-h-1)= 4.991E-03 nbox= 10
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End of Laue-RISM calculation
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convergence has been achieved in 39 iterations
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solvent charge 2.37554, renormalised to 1.00000
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Total number of solvent (in expand-cell)
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H2O 208.927690
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Na+ 5.628369
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Cl- 3.424864
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Total charge of solvent (in expand-cell)
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H2O 0.172031 e
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Na+ 5.628369 e
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Cl- -3.424864 e
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Total 2.375536 e
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Chemical potential of solvation (in expand-cell)
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H2O GaussFluct -0.618131E+02 kcal/mol
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Na+ GaussFluct 0.129868E+04 kcal/mol
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Cl- GaussFluct -0.127171E+04 kcal/mol
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Total GaussFluct -0.348411E+02 kcal/mol
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Starting wfcs are 4 randomized atomic wfcs + 4 random wfcs
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total cpu time spent up to now is 67.1 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 = 8.0
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negative rho (up, down): 6.184E-03 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)= 4.455E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 5.173E-03 nbox= 10
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iter. # 12 RMS(g-h-1)= 4.687E-03 nbox= 10
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End of Laue-RISM calculation
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convergence has been achieved in 12 iterations
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solvent charge 2.24074, renormalised to 1.00000
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Total number of solvent (in expand-cell)
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H2O 209.589406
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Na+ 5.579980
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Cl- 3.414438
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Total charge of solvent (in expand-cell)
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H2O 0.075202 e
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Na+ 5.579980 e
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Cl- -3.414438 e
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Total 2.240743 e
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Chemical potential of solvation (in expand-cell)
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H2O GaussFluct -0.673011E+02 kcal/mol
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Na+ GaussFluct 0.129610E+04 kcal/mol
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Cl- GaussFluct -0.126002E+04 kcal/mol
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Total GaussFluct -0.312246E+02 kcal/mol
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total cpu time spent up to now is 71.7 secs
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total energy = -32.48143609 Ry
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estimated scf accuracy < 0.46848060 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 = 5.86E-03, avg # of iterations = 1.0
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negative rho (up, down): 6.113E-03 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)= 5.355E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 6.501E-03 nbox= 10
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iter. # 15 RMS(g-h-1)= 4.783E-03 nbox= 10
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End of Laue-RISM calculation
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convergence has been achieved in 15 iterations
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solvent charge 1.93896, renormalised to 1.00000
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Total number of solvent (in expand-cell)
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H2O 209.783441
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Na+ 5.483711
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Cl- 3.437627
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Total charge of solvent (in expand-cell)
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H2O -0.107123 e
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Na+ 5.483711 e
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Cl- -3.437627 e
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Total 1.938960 e
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Chemical potential of solvation (in expand-cell)
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H2O GaussFluct -0.630296E+02 kcal/mol
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Na+ GaussFluct 0.129222E+04 kcal/mol
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Cl- GaussFluct -0.125686E+04 kcal/mol
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Total GaussFluct -0.276720E+02 kcal/mol
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total cpu time spent up to now is 75.9 secs
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total energy = -32.42679955 Ry
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estimated scf accuracy < 0.13973916 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.20
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RMM-DIIS diagonalization
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ethr = 1.75E-03, avg # of iterations = 3.0
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negative rho (up, down): 5.990E-03 0.000E+00
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Laue-RISM Calculation
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convergence threshold = 1.000E-05
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iter. # 1 RMS(g-h-1)= 4.968E-03 nbox= 0
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iter. # 11 RMS(g-h-1)= 2.407E-03 nbox= 10
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iter. # 21 RMS(g-h-1)= 5.865E-04 nbox= 10
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iter. # 31 RMS(g-h-1)= 2.881E-04 nbox= 10
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iter. # 41 RMS(g-h-1)= 1.466E-04 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.111E-04 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 7.885E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 6.448E-05 nbox= 10
|
|
iter. # 81 RMS(g-h-1)= 5.714E-05 nbox= 5
|
|
iter. # 91 RMS(g-h-1)= 4.885E-05 nbox= 10
|
|
iter. # 101 RMS(g-h-1)= 4.272E-05 nbox= 9
|
|
iter. # 111 RMS(g-h-1)= 3.882E-05 nbox= 3
|
|
iter. # 121 RMS(g-h-1)= 3.617E-05 nbox= 10
|
|
iter. # 131 RMS(g-h-1)= 3.372E-05 nbox= 7
|
|
iter. # 141 RMS(g-h-1)= 3.160E-05 nbox= 10
|
|
iter. # 151 RMS(g-h-1)= 2.926E-05 nbox= 10
|
|
iter. # 161 RMS(g-h-1)= 2.783E-05 nbox= 5
|
|
iter. # 171 RMS(g-h-1)= 2.578E-05 nbox= 10
|
|
iter. # 181 RMS(g-h-1)= 2.313E-05 nbox= 9
|
|
iter. # 191 RMS(g-h-1)= 2.226E-05 nbox= 3
|
|
iter. # 201 RMS(g-h-1)= 2.141E-05 nbox= 10
|
|
iter. # 211 RMS(g-h-1)= 2.055E-05 nbox= 7
|
|
iter. # 221 RMS(g-h-1)= 1.967E-05 nbox= 10
|
|
iter. # 231 RMS(g-h-1)= 1.930E-05 nbox= 10
|
|
iter. # 241 RMS(g-h-1)= 1.833E-05 nbox= 5
|
|
iter. # 251 RMS(g-h-1)= 1.730E-05 nbox= 10
|
|
iter. # 261 RMS(g-h-1)= 1.653E-05 nbox= 9
|
|
iter. # 271 RMS(g-h-1)= 1.625E-05 nbox= 3
|
|
iter. # 281 RMS(g-h-1)= 1.607E-05 nbox= 10
|
|
iter. # 291 RMS(g-h-1)= 1.578E-05 nbox= 7
|
|
iter. # 301 RMS(g-h-1)= 1.516E-05 nbox= 10
|
|
iter. # 311 RMS(g-h-1)= 1.446E-05 nbox= 10
|
|
iter. # 321 RMS(g-h-1)= 1.402E-05 nbox= 5
|
|
iter. # 331 RMS(g-h-1)= 1.362E-05 nbox= 10
|
|
iter. # 341 RMS(g-h-1)= 1.678E-05 nbox= 9
|
|
iter. # 351 RMS(g-h-1)= 1.328E-05 nbox= 3
|
|
iter. # 361 RMS(g-h-1)= 1.198E-05 nbox= 10
|
|
iter. # 371 RMS(g-h-1)= 1.172E-05 nbox= 7
|
|
iter. # 381 RMS(g-h-1)= 1.147E-05 nbox= 10
|
|
iter. # 391 RMS(g-h-1)= 1.126E-05 nbox= 10
|
|
iter. # 401 RMS(g-h-1)= 1.102E-05 nbox= 5
|
|
iter. # 411 RMS(g-h-1)= 1.075E-05 nbox= 10
|
|
iter. # 421 RMS(g-h-1)= 1.056E-05 nbox= 9
|
|
iter. # 431 RMS(g-h-1)= 1.038E-05 nbox= 3
|
|
iter. # 441 RMS(g-h-1)= 1.016E-05 nbox= 10
|
|
iter. # 448 RMS(g-h-1)= 9.986E-06 nbox= 4
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 448 iterations
|
|
|
|
|
|
solvent charge 1.00002, renormalised to 1.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 210.670010
|
|
Na+ 4.627265
|
|
Cl- 3.627255
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O 0.000006 e
|
|
Na+ 4.627265 e
|
|
Cl- -3.627255 e
|
|
Total 1.000015 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct -0.344825E+02 kcal/mol
|
|
Na+ GaussFluct 0.126891E+04 kcal/mol
|
|
Cl- GaussFluct -0.125795E+04 kcal/mol
|
|
Total GaussFluct -0.235217E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 133.9 secs
|
|
|
|
total energy = -32.44231738 Ry
|
|
estimated scf accuracy < 0.00011544 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.44E-06, avg # of iterations = 5.5
|
|
|
|
negative rho (up, down): 5.859E-03 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 1.625E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.076E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 4.437E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 2.843E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 2.050E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.392E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 1.188E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 1.047E-05 nbox= 7
|
|
iter. # 73 RMS(g-h-1)= 9.994E-06 nbox= 9
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 73 iterations
|
|
|
|
|
|
solvent charge 1.00022, renormalised to 1.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 210.671753
|
|
Na+ 4.626787
|
|
Cl- 3.626644
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O 0.000078 e
|
|
Na+ 4.626787 e
|
|
Cl- -3.626644 e
|
|
Total 1.000221 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct -0.346047E+02 kcal/mol
|
|
Na+ GaussFluct 0.126894E+04 kcal/mol
|
|
Cl- GaussFluct -0.125793E+04 kcal/mol
|
|
Total GaussFluct -0.236020E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 143.7 secs
|
|
|
|
total energy = -32.44319256 Ry
|
|
estimated scf accuracy < 0.00025281 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.20
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.44E-06, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 5.738E-03 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 2.099E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.101E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 3.717E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 2.121E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.283E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.137E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 1.062E-05 nbox= 6
|
|
iter. # 71 RMS(g-h-1)= 1.022E-05 nbox= 10
|
|
iter. # 76 RMS(g-h-1)= 9.994E-06 nbox= 5
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 76 iterations
|
|
|
|
|
|
solvent charge 0.99971, renormalised to 1.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 210.675749
|
|
Na+ 4.625295
|
|
Cl- 3.625561
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O -0.000022 e
|
|
Na+ 4.625295 e
|
|
Cl- -3.625561 e
|
|
Total 0.999712 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct -0.347935E+02 kcal/mol
|
|
Na+ GaussFluct 0.126902E+04 kcal/mol
|
|
Cl- GaussFluct -0.125792E+04 kcal/mol
|
|
Total GaussFluct -0.236880E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 154.5 secs
|
|
|
|
total energy = -32.44321021 Ry
|
|
estimated scf accuracy < 0.00002626 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 3.28E-07, avg # of iterations = 3.6
|
|
|
|
negative rho (up, down): 5.677E-03 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 7.530E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 4.970E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.740E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.348E-05 nbox= 10
|
|
iter. # 39 RMS(g-h-1)= 9.998E-06 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 39 iterations
|
|
|
|
|
|
solvent charge 1.00016, renormalised to 1.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 210.674547
|
|
Na+ 4.625831
|
|
Cl- 3.625835
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O 0.000163 e
|
|
Na+ 4.625831 e
|
|
Cl- -3.625835 e
|
|
Total 1.000159 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct -0.347379E+02 kcal/mol
|
|
Na+ GaussFluct 0.126901E+04 kcal/mol
|
|
Cl- GaussFluct -0.125792E+04 kcal/mol
|
|
Total GaussFluct -0.236522E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 161.1 secs
|
|
|
|
total energy = -32.44322020 Ry
|
|
estimated scf accuracy < 0.00002464 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.20
|
|
RMM-DIIS diagonalization
|
|
ethr = 3.08E-07, avg # of iterations = 2.9
|
|
|
|
negative rho (up, down): 5.471E-03 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 3.965E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 2.109E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.189E-05 nbox= 10
|
|
iter. # 28 RMS(g-h-1)= 9.995E-06 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 28 iterations
|
|
|
|
|
|
solvent charge 1.00068, renormalised to 1.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
H2O 210.673584
|
|
Na+ 4.626334
|
|
Cl- 3.625771
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
H2O 0.000117 e
|
|
Na+ 4.626334 e
|
|
Cl- -3.625771 e
|
|
Total 1.000681 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
H2O GaussFluct -0.347401E+02 kcal/mol
|
|
Na+ GaussFluct 0.126903E+04 kcal/mol
|
|
Cl- GaussFluct -0.125793E+04 kcal/mol
|
|
Total GaussFluct -0.236372E+02 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 165.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 7122 PWs) bands (ev):
|
|
|
|
-19.1318 -7.5739 -7.5726 -7.5724 -1.2612 0.2648 0.5263 0.5330
|
|
|
|
the Fermi energy is -3.7029 ev
|
|
|
|
! total energy = -32.44322436 Ry
|
|
estimated scf accuracy < 0.00000085 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -32.44322436 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -31.33173447 Ry
|
|
hartree contribution = 17.63842669 Ry
|
|
xc contribution = -8.56126617 Ry
|
|
ewald contribution = -10.11326343 Ry
|
|
solvation energy (RISM) = -0.07538697 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/tempdir/Cl-_NaCl_aq.save/
|
|
|
|
init_run : 12.23s CPU 15.29s WALL ( 1 calls)
|
|
electrons : 83.23s CPU 98.80s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.10s CPU 0.12s WALL ( 1 calls)
|
|
potinit : 11.04s CPU 13.73s WALL ( 1 calls)
|
|
hinit0 : 0.94s CPU 1.18s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.46s CPU 0.61s WALL ( 7 calls)
|
|
sum_band : 0.60s CPU 0.75s WALL ( 7 calls)
|
|
v_of_rho : 1.72s CPU 2.22s WALL ( 8 calls)
|
|
newd : 0.46s CPU 0.67s WALL ( 8 calls)
|
|
mix_rho : 0.20s CPU 0.25s WALL ( 7 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 15 calls)
|
|
init_us_2:cp : 0.01s CPU 0.01s WALL ( 15 calls)
|
|
rrmmdiagg : 0.13s CPU 0.16s WALL ( 4 calls)
|
|
wfcrot : 0.15s CPU 0.20s WALL ( 5 calls)
|
|
|
|
Called by *rmmdiagg:
|
|
h_psi : 0.48s CPU 0.60s WALL ( 49 calls)
|
|
s_psi : 0.00s CPU 0.00s WALL ( 49 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 29 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 49 calls)
|
|
vloc_psi : 0.47s CPU 0.59s WALL ( 49 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 49 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 56 calls)
|
|
fft : 1.90s CPU 2.33s WALL ( 111 calls)
|
|
ffts : 0.17s CPU 0.30s WALL ( 15 calls)
|
|
fftw : 0.39s CPU 0.51s WALL ( 272 calls)
|
|
interpolate : 0.27s CPU 0.47s WALL ( 8 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 2.93s CPU 3.19s WALL ( 5892 calls)
|
|
fft_scatt_yz : 6.98s CPU 7.56s WALL ( 5892 calls)
|
|
|
|
RISM routines
|
|
1DRISM_pre : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
1DRISM_run : 43.52s CPU 50.65s WALL ( 1 calls)
|
|
3DRISM_pre : 3.43s CPU 4.13s WALL ( 1 calls)
|
|
3DRISM_run : 86.85s CPU 103.10s WALL ( 8 calls)
|
|
3DRISM_vsol : 0.11s CPU 0.14s WALL ( 8 calls)
|
|
|
|
PWSCF : 2m19.96s CPU 2m46.31s WALL
|
|
|
|
|
|
This run was terminated on: 16:19:34 19Jan2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|