mirror of https://gitlab.com/QEF/q-e.git
773 lines
27 KiB
Plaintext
773 lines
27 KiB
Plaintext
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Program PWSCF v.7.0 starts on 19Jan2022 at 16:12:33
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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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gamma-point specific algorithms are 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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0.33427968E+02 cell^-1
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0.49535138E-02 bohr^-3
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0.55508435E+02 mol/L
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0.10000000E+01 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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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 = 3
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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 = 0.0000 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)= 1.965E-04 nbox= 0 T= 2400.00K
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iter. # 101 RMS(g-h-1)= 9.995E-05 nbox= 1 T= 474.07K
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iter. # 201 RMS(g-h-1)= 3.225E-06 nbox= 1 T= 300.00K
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iter. # 244 RMS(g-h-1)= 9.614E-09 nbox= 1 T= 300.00K
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End of 1D-RISM calculation
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convergence has been achieved in 244 iterations
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Chemical potential of solvation
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H2O H2O Closure -0.260084E+01 kcal/mol
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GaussFluct -0.612441E+01 kcal/mol
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Total Closure -0.260084E+01 kcal/mol
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GaussFluct -0.612441E+01 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 = 4
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number of atomic types = 3
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number of electrons = 12.00
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number of Kohn-Sham states= 6
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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 = 0.4000
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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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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 C read from file:
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/Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/pseudo/C.pbe-van_ak.UPF
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MD5 check sum: ecc3b1e1c1ebe006fc976faab44e17a8
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 721 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 = 0.800 0.800 0.800
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PseudoPot. # 2 for O read from file:
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/Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/pseudo/O.pbe-van_ak.UPF
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MD5 check sum: 572909515f9aa9498032b6eb5528d5f9
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 737 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 = 0.800 0.800 0.800
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PseudoPot. # 3 for H read from file:
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/Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/pseudo/H.pbe-van_ak.UPF
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MD5 check sum: a537b41238c433fb4068aaff04c6fb4a
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Pseudo is Ultrasoft, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 615 points, 1 beta functions with:
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l(1) = 0
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Q(r) pseudized with 8 coefficients, rinner = 0.800
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atomic species valence mass pseudopotential
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C 4.00 12.01070 C ( 1.00)
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O 6.00 15.99940 O ( 1.00)
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H 1.00 1.00794 H ( 1.00)
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4 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.5000000 0.5609000 0.5000000 )
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2 O tau( 2) = ( 0.5000000 0.4425000 0.5000000 )
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3 H tau( 3) = ( 0.4075000 0.6191000 0.5000000 )
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4 H tau( 4) = ( 0.5925000 0.6191000 0.5000000 )
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number of k points= 1
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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 > 144.06 MB
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Estimated total dynamical RAM > 288.12 MB
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Solute:
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# atom E (kcal/mol) S (angs)
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1 C 0.07000000 3.55000000 OPLS-AA
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2 O 0.17000000 3.00000000 OPLS-AA
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3 H 0.03000000 2.46000000 OPLS-AA
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4 H 0.03000000 2.46000000 OPLS-AA
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3D-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 = 2
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solvent sites = O/h2o H/h2o
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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 = 144.0000 Ry
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Custom grid: 98475 G-vectors FFT dimensions: ( 75, 75, 75)
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Initial potential from superposition of free atoms
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starting charge 11.9999, renormalised to 12.0000
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negative rho (up, down): 3.887E-03 0.000E+00
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3D-RISM Calculation
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convergence threshold = 5.012E-03
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iter. # 1 RMS(g-h-1)= 8.113E-01 nbox= 0
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iter. # 11 RMS(g-h-1)= 2.247E-02 nbox= 10
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iter. # 21 RMS(g-h-1)= 9.501E-03 nbox= 10
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iter. # 25 RMS(g-h-1)= 4.317E-03 nbox= 10
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End of 3D-RISM calculation
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convergence has been achieved in 25 iterations
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solvent charge 0.13001, renormalised to 0.00000
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Total number of solvent
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H2O 33.416666
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Total charge of solvent
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H2O 0.130009 e
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Total 0.130009 e
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Chemical potential of solvation
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H2O Closure 0.981619E+01 kcal/mol
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GaussFluct 0.692084E+01 kcal/mol
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Total Closure 0.981619E+01 kcal/mol
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GaussFluct 0.692084E+01 kcal/mol
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Starting wfcs are 10 randomized atomic wfcs
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total cpu time spent up to now is 6.4 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 2.004E-03 0.000E+00
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3D-RISM Calculation
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convergence threshold = 5.012E-03
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iter. # 1 RMS(g-h-1)= 1.454E-01 nbox= 0
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iter. # 11 RMS(g-h-1)= 9.905E-03 nbox= 10
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iter. # 19 RMS(g-h-1)= 4.542E-03 nbox= 10
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End of 3D-RISM calculation
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convergence has been achieved in 19 iterations
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solvent charge -0.16248, renormalised to 0.00000
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Total number of solvent
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H2O 33.436818
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Total charge of solvent
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H2O -0.162481 e
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Total -0.162481 e
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Chemical potential of solvation
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H2O Closure 0.790862E+01 kcal/mol
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GaussFluct 0.491920E+01 kcal/mol
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Total Closure 0.790862E+01 kcal/mol
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GaussFluct 0.491920E+01 kcal/mol
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total cpu time spent up to now is 8.1 secs
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total energy = -45.67001334 Ry
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estimated scf accuracy < 0.42446565 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 3.54E-03, avg # of iterations = 2.0
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negative rho (up, down): 3.020E-03 0.000E+00
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3D-RISM Calculation
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convergence threshold = 5.012E-03
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iter. # 1 RMS(g-h-1)= 6.563E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 5.975E-03 nbox= 10
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iter. # 12 RMS(g-h-1)= 4.836E-03 nbox= 10
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End of 3D-RISM calculation
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convergence has been achieved in 12 iterations
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solvent charge -0.20455, renormalised to 0.00000
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Total number of solvent
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H2O 33.475433
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Total charge of solvent
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H2O -0.204555 e
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Total -0.204555 e
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Chemical potential of solvation
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H2O Closure 0.630726E+01 kcal/mol
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GaussFluct 0.325431E+01 kcal/mol
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Total Closure 0.630726E+01 kcal/mol
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GaussFluct 0.325431E+01 kcal/mol
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total cpu time spent up to now is 9.4 secs
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total energy = -45.70370981 Ry
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estimated scf accuracy < 0.06180719 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 5.15E-04, avg # of iterations = 2.0
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negative rho (up, down): 5.407E-03 0.000E+00
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3D-RISM Calculation
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convergence threshold = 7.687E-04
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iter. # 1 RMS(g-h-1)= 4.249E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 3.680E-03 nbox= 10
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iter. # 21 RMS(g-h-1)= 1.574E-03 nbox= 10
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iter. # 25 RMS(g-h-1)= 5.767E-04 nbox= 10
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End of 3D-RISM calculation
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convergence has been achieved in 25 iterations
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solvent charge -0.01638, renormalised to 0.00000
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Total number of solvent
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H2O 33.429276
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Total charge of solvent
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H2O -0.016383 e
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Total -0.016383 e
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Chemical potential of solvation
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H2O Closure 0.531699E+01 kcal/mol
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GaussFluct 0.238845E+01 kcal/mol
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Total Closure 0.531699E+01 kcal/mol
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GaussFluct 0.238845E+01 kcal/mol
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total cpu time spent up to now is 11.5 secs
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total energy = -45.70351854 Ry
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estimated scf accuracy < 0.01282921 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 1.07E-04, avg # of iterations = 2.0
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negative rho (up, down): 5.923E-03 0.000E+00
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3D-RISM Calculation
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convergence threshold = 4.954E-05
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iter. # 1 RMS(g-h-1)= 1.624E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 5.837E-04 nbox= 10
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iter. # 21 RMS(g-h-1)= 2.346E-04 nbox= 10
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iter. # 31 RMS(g-h-1)= 1.249E-04 nbox= 10
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iter. # 41 RMS(g-h-1)= 1.001E-04 nbox= 10
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iter. # 51 RMS(g-h-1)= 8.523E-05 nbox= 4
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iter. # 61 RMS(g-h-1)= 7.182E-05 nbox= 10
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iter. # 71 RMS(g-h-1)= 6.326E-05 nbox= 8
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iter. # 81 RMS(g-h-1)= 5.729E-05 nbox= 2
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iter. # 91 RMS(g-h-1)= 5.065E-05 nbox= 10
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iter. # 95 RMS(g-h-1)= 4.930E-05 nbox= 10
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End of 3D-RISM calculation
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convergence has been achieved in 95 iterations
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solvent charge 0.00038, renormalised to 0.00000
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Total number of solvent
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H2O 33.427956
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Total charge of solvent
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H2O 0.000383 e
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Total 0.000383 e
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Chemical potential of solvation
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H2O Closure 0.426980E+01 kcal/mol
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GaussFluct 0.133793E+01 kcal/mol
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Total Closure 0.426980E+01 kcal/mol
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GaussFluct 0.133793E+01 kcal/mol
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total cpu time spent up to now is 17.7 secs
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total energy = -45.70470409 Ry
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estimated scf accuracy < 0.00176385 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 1.47E-05, avg # of iterations = 2.0
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negative rho (up, down): 5.731E-03 0.000E+00
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3D-RISM Calculation
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convergence threshold = 1.000E-05
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iter. # 1 RMS(g-h-1)= 9.697E-03 nbox= 0
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iter. # 11 RMS(g-h-1)= 6.223E-04 nbox= 10
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iter. # 21 RMS(g-h-1)= 2.315E-04 nbox= 10
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iter. # 31 RMS(g-h-1)= 6.172E-05 nbox= 10
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iter. # 41 RMS(g-h-1)= 5.176E-05 nbox= 10
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iter. # 51 RMS(g-h-1)= 4.857E-05 nbox= 5
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iter. # 61 RMS(g-h-1)= 4.598E-05 nbox= 10
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iter. # 71 RMS(g-h-1)= 4.235E-05 nbox= 9
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iter. # 81 RMS(g-h-1)= 3.965E-05 nbox= 3
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iter. # 91 RMS(g-h-1)= 3.559E-05 nbox= 10
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iter. # 101 RMS(g-h-1)= 3.298E-05 nbox= 7
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iter. # 111 RMS(g-h-1)= 3.101E-05 nbox= 10
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iter. # 121 RMS(g-h-1)= 2.900E-05 nbox= 10
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iter. # 131 RMS(g-h-1)= 2.763E-05 nbox= 5
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iter. # 141 RMS(g-h-1)= 2.651E-05 nbox= 10
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iter. # 151 RMS(g-h-1)= 2.543E-05 nbox= 9
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iter. # 161 RMS(g-h-1)= 2.420E-05 nbox= 3
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iter. # 171 RMS(g-h-1)= 2.298E-05 nbox= 10
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iter. # 181 RMS(g-h-1)= 2.220E-05 nbox= 7
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iter. # 191 RMS(g-h-1)= 2.125E-05 nbox= 10
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iter. # 201 RMS(g-h-1)= 2.054E-05 nbox= 10
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iter. # 211 RMS(g-h-1)= 1.983E-05 nbox= 5
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iter. # 221 RMS(g-h-1)= 1.917E-05 nbox= 10
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iter. # 231 RMS(g-h-1)= 1.843E-05 nbox= 9
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iter. # 241 RMS(g-h-1)= 1.789E-05 nbox= 3
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iter. # 251 RMS(g-h-1)= 1.729E-05 nbox= 10
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iter. # 261 RMS(g-h-1)= 1.671E-05 nbox= 7
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iter. # 271 RMS(g-h-1)= 1.609E-05 nbox= 10
|
|
iter. # 281 RMS(g-h-1)= 1.552E-05 nbox= 10
|
|
iter. # 291 RMS(g-h-1)= 1.506E-05 nbox= 5
|
|
iter. # 301 RMS(g-h-1)= 1.461E-05 nbox= 10
|
|
iter. # 311 RMS(g-h-1)= 1.417E-05 nbox= 9
|
|
iter. # 321 RMS(g-h-1)= 1.387E-05 nbox= 3
|
|
iter. # 331 RMS(g-h-1)= 1.341E-05 nbox= 10
|
|
iter. # 341 RMS(g-h-1)= 1.315E-05 nbox= 7
|
|
iter. # 351 RMS(g-h-1)= 1.295E-05 nbox= 10
|
|
iter. # 361 RMS(g-h-1)= 1.279E-05 nbox= 10
|
|
iter. # 371 RMS(g-h-1)= 1.260E-05 nbox= 5
|
|
iter. # 381 RMS(g-h-1)= 1.228E-05 nbox= 10
|
|
iter. # 391 RMS(g-h-1)= 1.203E-05 nbox= 9
|
|
iter. # 401 RMS(g-h-1)= 1.186E-05 nbox= 3
|
|
iter. # 411 RMS(g-h-1)= 1.165E-05 nbox= 10
|
|
iter. # 421 RMS(g-h-1)= 1.150E-05 nbox= 7
|
|
iter. # 431 RMS(g-h-1)= 1.124E-05 nbox= 10
|
|
iter. # 441 RMS(g-h-1)= 1.104E-05 nbox= 10
|
|
iter. # 451 RMS(g-h-1)= 1.089E-05 nbox= 5
|
|
iter. # 461 RMS(g-h-1)= 1.073E-05 nbox= 10
|
|
iter. # 471 RMS(g-h-1)= 1.064E-05 nbox= 9
|
|
iter. # 481 RMS(g-h-1)= 1.033E-05 nbox= 3
|
|
iter. # 491 RMS(g-h-1)= 1.012E-05 nbox= 10
|
|
iter. # 500 RMS(g-h-1)= 9.992E-06 nbox= 6
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 500 iterations
|
|
|
|
|
|
solvent charge 0.00000, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427968
|
|
|
|
Total charge of solvent
|
|
H2O 0.000005 e
|
|
Total 0.000005 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure 0.386581E+01 kcal/mol
|
|
GaussFluct 0.926881E+00 kcal/mol
|
|
Total Closure 0.386581E+01 kcal/mol
|
|
GaussFluct 0.926881E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 45.3 secs
|
|
|
|
total energy = -45.70493131 Ry
|
|
estimated scf accuracy < 0.00021077 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.76E-06, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 5.675E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 4.191E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 2.306E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 8.458E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 2.294E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.136E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.021E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 9.953E-06 nbox= 8
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 61 iterations
|
|
|
|
|
|
solvent charge -0.00000, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427964
|
|
|
|
Total charge of solvent
|
|
H2O -0.000004 e
|
|
Total -0.000004 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure 0.397778E+01 kcal/mol
|
|
GaussFluct 0.104052E+01 kcal/mol
|
|
Total Closure 0.397778E+01 kcal/mol
|
|
GaussFluct 0.104052E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 49.6 secs
|
|
|
|
total energy = -45.70495080 Ry
|
|
estimated scf accuracy < 0.00018426 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 5.758E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 2.524E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 8.897E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.830E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.330E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.094E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.058E-05 nbox= 3
|
|
iter. # 61 RMS(g-h-1)= 1.008E-05 nbox= 10
|
|
iter. # 67 RMS(g-h-1)= 9.979E-06 nbox= 3
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 67 iterations
|
|
|
|
|
|
solvent charge -0.00002, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427965
|
|
|
|
Total charge of solvent
|
|
H2O -0.000023 e
|
|
Total -0.000023 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure 0.378629E+01 kcal/mol
|
|
GaussFluct 0.846208E+00 kcal/mol
|
|
Total Closure 0.378629E+01 kcal/mol
|
|
GaussFluct 0.846208E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 54.7 secs
|
|
|
|
total energy = -45.70498918 Ry
|
|
estimated scf accuracy < 0.00005817 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.85E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.824E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 1.192E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 6.641E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 2.192E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.258E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.077E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.007E-05 nbox= 8
|
|
iter. # 59 RMS(g-h-1)= 9.999E-06 nbox= 10
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 59 iterations
|
|
|
|
|
|
solvent charge -0.00000, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427970
|
|
|
|
Total charge of solvent
|
|
H2O -0.000004 e
|
|
Total -0.000004 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure 0.374762E+01 kcal/mol
|
|
GaussFluct 0.806789E+00 kcal/mol
|
|
Total Closure 0.374762E+01 kcal/mol
|
|
GaussFluct 0.806789E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 58.4 secs
|
|
|
|
total energy = -45.70499312 Ry
|
|
estimated scf accuracy < 0.00001666 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.39E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.950E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 6.093E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 2.519E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.270E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.038E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.018E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.007E-05 nbox= 10
|
|
iter. # 55 RMS(g-h-1)= 9.999E-06 nbox= 10
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 55 iterations
|
|
|
|
|
|
solvent charge 0.00002, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427962
|
|
|
|
Total charge of solvent
|
|
H2O 0.000019 e
|
|
Total 0.000019 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure 0.371645E+01 kcal/mol
|
|
GaussFluct 0.775094E+00 kcal/mol
|
|
Total Closure 0.371645E+01 kcal/mol
|
|
GaussFluct 0.775094E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 62.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 7122 PWs) bands (ev):
|
|
|
|
-27.6537 -16.0058 -12.6506 -11.6844 -10.7730 -6.7154
|
|
|
|
highest occupied level (ev): -6.7154
|
|
|
|
! total energy = -45.70499484 Ry
|
|
estimated scf accuracy < 0.00000080 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -100.76680640 Ry
|
|
hartree contribution = 52.14827959 Ry
|
|
xc contribution = -11.83277527 Ry
|
|
ewald contribution = 14.73445425 Ry
|
|
solvation energy (RISM) = 0.01185300 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/tempdir/HCHO.aq.save/
|
|
|
|
init_run : 3.45s CPU 3.84s WALL ( 1 calls)
|
|
electrons : 50.01s CPU 56.02s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.07s CPU 0.08s WALL ( 1 calls)
|
|
potinit : 2.46s CPU 2.75s WALL ( 1 calls)
|
|
hinit0 : 0.78s CPU 0.83s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.29s CPU 0.35s WALL ( 9 calls)
|
|
sum_band : 0.90s CPU 1.12s WALL ( 9 calls)
|
|
v_of_rho : 1.80s CPU 2.22s WALL ( 10 calls)
|
|
newd : 0.79s CPU 1.04s WALL ( 10 calls)
|
|
mix_rho : 0.20s CPU 0.27s WALL ( 9 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 19 calls)
|
|
init_us_2:cp : 0.01s CPU 0.01s WALL ( 19 calls)
|
|
regterg : 0.27s CPU 0.33s WALL ( 9 calls)
|
|
|
|
Called by *egterg:
|
|
rdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
|
|
h_psi : 0.31s CPU 0.36s WALL ( 32 calls)
|
|
s_psi : 0.00s CPU 0.00s WALL ( 32 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 32 calls)
|
|
vloc_psi : 0.29s CPU 0.34s WALL ( 32 calls)
|
|
add_vuspsi : 0.00s CPU 0.01s WALL ( 32 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 41 calls)
|
|
fft : 1.88s CPU 2.26s WALL ( 137 calls)
|
|
ffts : 0.32s CPU 0.34s WALL ( 19 calls)
|
|
fftw : 0.26s CPU 0.31s WALL ( 197 calls)
|
|
fftr : 20.61s CPU 23.17s WALL ( 3702 calls)
|
|
interpolate : 0.41s CPU 0.52s WALL ( 10 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 2.72s CPU 2.91s WALL ( 3702 calls)
|
|
fft_scatt_yz : 7.16s CPU 7.64s WALL ( 3702 calls)
|
|
|
|
RISM routines
|
|
1DRISM_pre : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
1DRISM_run : 2.16s CPU 2.26s WALL ( 1 calls)
|
|
3DRISM_pre : 0.52s CPU 0.55s WALL ( 1 calls)
|
|
3DRISM_run : 47.27s CPU 52.25s WALL ( 10 calls)
|
|
3DRISM_vsol : 0.10s CPU 0.14s WALL ( 10 calls)
|
|
|
|
PWSCF : 55.95s CPU 1m 2.84s WALL
|
|
|
|
|
|
This run was terminated on: 16:13:35 19Jan2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|