mirror of https://gitlab.com/QEF/q-e.git
1443 lines
46 KiB
Plaintext
1443 lines
46 KiB
Plaintext
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Program PWSCF v.7.0 starts on 19Jan2022 at 16:13:44
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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(Ethanol.oplsua.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 EtOH read from file:
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/Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/pseudo/Ethanol.oplsua.MOL
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Density:
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0.32592581E+01 cell^-1
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0.15283678E-02 bohr^-3
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0.17126692E+02 mol/L
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0.78900000E+00 g/cm^3
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Number of atoms: 4
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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 CH3/et -0.15329132 -1.20449407 0.00000000 0.00000000 0.20700000 3.77500000
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2 CH2/et 0.52122770 0.14806752 0.00000000 0.26500000 0.11800000 3.90500000
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3 O/et -0.49452384 1.13851228 0.00000000 -0.70000000 0.17000000 3.07000000
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4 H/et -0.09079379 2.00792208 0.00000000 0.43500000 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 = 4
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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)= 3.415E-04 nbox= 0 T= 2400.00K
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iter. # 101 RMS(g-h-1)= 1.086E-05 nbox= 10 T= 474.07K
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iter. # 201 RMS(g-h-1)= 3.749E-07 nbox= 20 T= 300.00K
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iter. # 301 RMS(g-h-1)= 1.563E-07 nbox= 20 T= 300.00K
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iter. # 401 RMS(g-h-1)= 8.846E-08 nbox= 20 T= 300.00K
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iter. # 501 RMS(g-h-1)= 7.069E-08 nbox= 20 T= 300.00K
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iter. # 601 RMS(g-h-1)= 4.972E-08 nbox= 20 T= 300.00K
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iter. # 701 RMS(g-h-1)= 3.407E-08 nbox= 20 T= 300.00K
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iter. # 801 RMS(g-h-1)= 2.823E-08 nbox= 20 T= 300.00K
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iter. # 901 RMS(g-h-1)= 2.523E-08 nbox= 20 T= 300.00K
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iter. # 1001 RMS(g-h-1)= 2.354E-08 nbox= 20 T= 300.00K
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iter. # 1101 RMS(g-h-1)= 2.150E-08 nbox= 20 T= 300.00K
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iter. # 1201 RMS(g-h-1)= 1.980E-08 nbox= 20 T= 300.00K
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iter. # 1301 RMS(g-h-1)= 1.619E-08 nbox= 20 T= 300.00K
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iter. # 1401 RMS(g-h-1)= 1.246E-08 nbox= 20 T= 300.00K
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iter. # 1501 RMS(g-h-1)= 1.013E-08 nbox= 20 T= 300.00K
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iter. # 1506 RMS(g-h-1)= 9.999E-09 nbox= 20 T= 300.00K
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End of 1D-RISM calculation
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convergence has been achieved in 1506 iterations
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Chemical potential of solvation
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EtOH EtOH Closure -0.130690E+01 kcal/mol
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GaussFluct -0.686087E+01 kcal/mol
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Total Closure -0.130690E+01 kcal/mol
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GaussFluct -0.686087E+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 374 170 54 60782 18042 3303
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Max 375 171 55 60817 18051 3304
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Sum 749 341 109 121599 36093 6607
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 6.4818 a.u.
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unit-cell volume = 2132.5090 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 1
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number of electrons = 5.00
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number of Kohn-Sham states= 7
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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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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 = 0.0000
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grid points for fit at edges = 4
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celldm(1)= 6.481761 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 7.830904 )
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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 0.127699 )
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PseudoPot. # 1 for Li read from file:
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/Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/pseudo/Li.pbe-n-van.UPF
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MD5 check sum: 54cf726ce87e8589a4eef9a4a2beed93
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Pseudo is Ultrasoft + core correction, 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 751 points, 2 beta functions with:
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l(1) = 1
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l(2) = 1
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Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
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atomic species valence mass pseudopotential
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Li 1.00 6.94100 Li( 1.00)
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8 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 Li tau( 1) = ( 0.0000000 0.0000000 -1.0000000 )
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2 Li tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
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3 Li tau( 3) = ( 0.0000000 0.0000000 1.0000000 )
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4 Li tau( 4) = ( 0.5000000 0.5000000 -0.5000000 )
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5 Li tau( 5) = ( 0.5000000 0.5000000 0.5000000 )
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number of k points= 3 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 -0.5000000 0.0000000), wk = 1.0000000
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k( 3) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.5000000
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Dense grid: 121599 G-vectors FFT dimensions: ( 32, 32, 243)
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Smooth grid: 36093 G-vectors FFT dimensions: ( 24, 24, 162)
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Estimated max dynamical RAM per process > 66.23 MB
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Estimated total dynamical RAM > 132.45 MB
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Solute:
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# atom E (kcal/mol) S (angs)
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1 Li 0.02500000 2.18359276 UFF
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2 Li 0.02500000 2.18359276 UFF
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3 Li 0.02500000 2.18359276 UFF
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4 Li 0.02500000 2.18359276 UFF
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5 Li 0.02500000 2.18359276 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 = CH3/et CH2/et O/et H/et
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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: 62353 G-vectors FFT dimensions: ( 25, 25, 200)
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Boundary Conditions : Vacuum-Slab-Solvent
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unit-cell (in bohr) : [ -25.379022 25.379022]
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expand-cell (in bohr) : [ -25.379022 76.137066]
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solvent of right (in bohr) : [ 3.045483 76.137066]
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buffer of right (in bohr) : [ 1.015161 3.045483]
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repulsive wall (in bohr) : [ -Infinity 0.953726]
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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: 489 Gxy-vectors FFT dimensions: ( 25, 25, 400)
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Initial potential from superposition of free atoms
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starting charge 4.9767, renormalised to 5.0000
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negative rho (up, down): 2.041E-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)= 7.264E-01 nbox= 0
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iter. # 11 RMS(g-h-1)= 2.275E-02 nbox= 10
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iter. # 21 RMS(g-h-1)= 9.704E-03 nbox= 10
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iter. # 31 RMS(g-h-1)= 6.470E-03 nbox= 10
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iter. # 33 RMS(g-h-1)= 4.923E-03 nbox= 10
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End of Laue-RISM calculation
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convergence has been achieved in 33 iterations
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solvent charge -0.01247, renormalised to 0.00000
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Total number of solvent (in expand-cell)
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EtOH 4.197253
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Total charge of solvent (in expand-cell)
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EtOH -0.012466 e
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Total -0.012466 e
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Chemical potential of solvation (in expand-cell)
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EtOH GaussFluct 0.220007E-01 kcal/mol
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Total GaussFluct 0.220007E-01 kcal/mol
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Starting wfcs are 20 randomized atomic wfcs
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total cpu time spent up to now is 17.9 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 = 2.7
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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)= 1.742E-01 nbox= 0
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iter. # 11 RMS(g-h-1)= 3.197E-02 nbox= 10
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iter. # 21 RMS(g-h-1)= 2.208E-02 nbox= 10
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iter. # 31 RMS(g-h-1)= 1.398E-02 nbox= 10
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iter. # 41 RMS(g-h-1)= 1.121E-02 nbox= 10
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iter. # 51 RMS(g-h-1)= 1.235E-02 nbox= 10
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iter. # 61 RMS(g-h-1)= 6.164E-03 nbox= 10
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iter. # 67 RMS(g-h-1)= 4.571E-03 nbox= 10
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End of Laue-RISM calculation
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convergence has been achieved in 67 iterations
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solvent charge -0.01617, renormalised to -0.00000
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Total number of solvent (in expand-cell)
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EtOH 4.207700
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Total charge of solvent (in expand-cell)
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EtOH -0.016172 e
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Total -0.016172 e
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Chemical potential of solvation (in expand-cell)
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EtOH GaussFluct 0.121939E+00 kcal/mol
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Total GaussFluct 0.121939E+00 kcal/mol
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total cpu time spent up to now is 22.0 secs
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total energy = -8.67858511 Ry
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estimated scf accuracy < 0.54485781 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 = 1.00E-02, avg # of iterations = 1.0
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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)= 6.432E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 5.709E-03 nbox= 10
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iter. # 14 RMS(g-h-1)= 4.772E-03 nbox= 10
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End of Laue-RISM calculation
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convergence has been achieved in 14 iterations
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solvent charge 0.01237, renormalised to -0.00000
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Total number of solvent (in expand-cell)
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EtOH 4.205696
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Total charge of solvent (in expand-cell)
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EtOH 0.012369 e
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Total 0.012369 e
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Chemical potential of solvation (in expand-cell)
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EtOH GaussFluct 0.630548E+00 kcal/mol
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Total GaussFluct 0.630548E+00 kcal/mol
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total cpu time spent up to now is 23.1 secs
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total energy = -8.55078123 Ry
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estimated scf accuracy < 3.02259376 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.40
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RMM-DIIS diagonalization
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ethr = 1.00E-02, avg # of iterations = 2.6
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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)= 7.014E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 1.469E-02 nbox= 10
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iter. # 21 RMS(g-h-1)= 6.980E-03 nbox= 10
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iter. # 30 RMS(g-h-1)= 4.701E-03 nbox= 10
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End of Laue-RISM calculation
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convergence has been achieved in 30 iterations
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solvent charge 0.02365, renormalised to -0.00000
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Total number of solvent (in expand-cell)
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EtOH 4.189939
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Total charge of solvent (in expand-cell)
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EtOH 0.023653 e
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Total 0.023653 e
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Chemical potential of solvation (in expand-cell)
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EtOH GaussFluct 0.542715E+00 kcal/mol
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Total GaussFluct 0.542715E+00 kcal/mol
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total cpu time spent up to now is 25.0 secs
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total energy = -8.77384593 Ry
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estimated scf accuracy < 6.15377110 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.40
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RMM-DIIS diagonalization
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ethr = 1.00E-02, avg # of iterations = 2.5
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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)= 1.188E-02 nbox= 0
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iter. # 7 RMS(g-h-1)= 4.771E-03 nbox= 6
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End of Laue-RISM calculation
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convergence has been achieved in 7 iterations
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solvent charge 0.03206, renormalised to -0.00000
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Total number of solvent (in expand-cell)
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EtOH 4.186224
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Total charge of solvent (in expand-cell)
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EtOH 0.032058 e
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Total 0.032058 e
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Chemical potential of solvation (in expand-cell)
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EtOH GaussFluct 0.384526E+00 kcal/mol
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Total GaussFluct 0.384526E+00 kcal/mol
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total cpu time spent up to now is 25.7 secs
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total energy = -8.98323564 Ry
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estimated scf accuracy < 0.10569624 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 = 2.11E-03, avg # of iterations = 1.0
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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)= 8.907E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 8.666E-03 nbox= 10
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iter. # 15 RMS(g-h-1)= 3.711E-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 0.00072, renormalised to -0.00000
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Total number of solvent (in expand-cell)
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EtOH 4.209426
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Total charge of solvent (in expand-cell)
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EtOH 0.000720 e
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Total 0.000720 e
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Chemical potential of solvation (in expand-cell)
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EtOH GaussFluct 0.697910E+00 kcal/mol
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Total GaussFluct 0.697910E+00 kcal/mol
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total cpu time spent up to now is 26.9 secs
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total energy = -8.96075539 Ry
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estimated scf accuracy < 0.12717674 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.40
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RMM-DIIS diagonalization
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ethr = 2.11E-03, avg # of iterations = 2.5
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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)= 2.866E-02 nbox= 0
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iter. # 6 RMS(g-h-1)= 4.627E-03 nbox= 5
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End of Laue-RISM calculation
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convergence has been achieved in 6 iterations
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solvent charge -0.01255, renormalised to -0.00000
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Total number of solvent (in expand-cell)
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EtOH 4.218966
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.012554 e
|
|
Total -0.012554 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.447226E+00 kcal/mol
|
|
Total GaussFluct 0.447226E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 27.5 secs
|
|
|
|
total energy = -8.96751462 Ry
|
|
estimated scf accuracy < 0.04685939 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 9.37E-04, avg # of iterations = 2.6
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.057E-03
|
|
iter. # 1 RMS(g-h-1)= 1.965E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.346E-03 nbox= 10
|
|
iter. # 14 RMS(g-h-1)= 1.019E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 14 iterations
|
|
|
|
|
|
solvent charge -0.00064, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.200235
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.000643 e
|
|
Total -0.000643 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.581316E+00 kcal/mol
|
|
Total GaussFluct 0.581316E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 28.8 secs
|
|
|
|
total energy = -8.96823432 Ry
|
|
estimated scf accuracy < 0.01239453 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.48E-04, avg # of iterations = 2.6
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.145E-04
|
|
iter. # 1 RMS(g-h-1)= 1.369E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 5.532E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.844E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.398E-04 nbox= 10
|
|
iter. # 36 RMS(g-h-1)= 1.040E-04 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 36 iterations
|
|
|
|
|
|
solvent charge 0.00001, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.200961
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH 0.000013 e
|
|
Total 0.000013 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.595105E+00 kcal/mol
|
|
Total GaussFluct 0.595105E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 31.0 secs
|
|
|
|
total energy = -8.96982565 Ry
|
|
estimated scf accuracy < 0.00223839 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.48E-05, avg # of iterations = 3.5
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 2.192E-04
|
|
iter. # 1 RMS(g-h-1)= 5.451E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 4.224E-04 nbox= 10
|
|
iter. # 20 RMS(g-h-1)= 2.092E-04 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 20 iterations
|
|
|
|
|
|
solvent charge -0.00048, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.201879
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.000482 e
|
|
Total -0.000482 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.561004E+00 kcal/mol
|
|
Total GaussFluct 0.561004E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 32.5 secs
|
|
|
|
total energy = -8.97039297 Ry
|
|
estimated scf accuracy < 0.00369017 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.48E-05, avg # of iterations = 1.0
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 2.058E-04
|
|
iter. # 1 RMS(g-h-1)= 1.175E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 5.591E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 3.348E-04 nbox= 10
|
|
iter. # 29 RMS(g-h-1)= 1.964E-04 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 29 iterations
|
|
|
|
|
|
solvent charge -0.00115, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.204688
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.001153 e
|
|
Total -0.001153 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.496029E+00 kcal/mol
|
|
Total GaussFluct 0.496029E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 34.5 secs
|
|
|
|
total energy = -8.97066254 Ry
|
|
estimated scf accuracy < 0.00351496 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.48E-05, avg # of iterations = 2.7
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.252E-03
|
|
iter. # 1 RMS(g-h-1)= 5.788E-03 nbox= 0
|
|
iter. # 5 RMS(g-h-1)= 1.039E-03 nbox= 4
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
|
|
solvent charge -0.00570, renormalised to 0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.207303
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.005695 e
|
|
Total -0.005695 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.441439E+00 kcal/mol
|
|
Total GaussFluct 0.441439E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 35.1 secs
|
|
|
|
total energy = -8.97073471 Ry
|
|
estimated scf accuracy < 0.01412120 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.48E-05, avg # of iterations = 2.5
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 6.142E-04
|
|
iter. # 1 RMS(g-h-1)= 2.775E-03 nbox= 0
|
|
iter. # 10 RMS(g-h-1)= 5.952E-04 nbox= 9
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
|
|
solvent charge -0.00364, renormalised to 0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.206618
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.003644 e
|
|
Total -0.003644 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.431110E+00 kcal/mol
|
|
Total GaussFluct 0.431110E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 36.0 secs
|
|
|
|
total energy = -8.97096688 Ry
|
|
estimated scf accuracy < 0.00815969 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.48E-05, avg # of iterations = 2.5
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 7.291E-04
|
|
iter. # 1 RMS(g-h-1)= 8.191E-04 nbox= 0
|
|
iter. # 2 RMS(g-h-1)= 7.219E-04 nbox= 1
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
|
|
solvent charge -0.00295, renormalised to 0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.206716
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.002948 e
|
|
Total -0.002948 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.427290E+00 kcal/mol
|
|
Total GaussFluct 0.427290E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 36.4 secs
|
|
|
|
total energy = -8.97101712 Ry
|
|
estimated scf accuracy < 0.00931161 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.48E-05, avg # of iterations = 2.5
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 8.037E-04
|
|
iter. # 1 RMS(g-h-1)= 2.596E-03 nbox= 0
|
|
iter. # 5 RMS(g-h-1)= 7.741E-04 nbox= 4
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
|
|
solvent charge -0.00456, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.207568
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.004562 e
|
|
Total -0.004562 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.402435E+00 kcal/mol
|
|
Total GaussFluct 0.402435E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 37.1 secs
|
|
|
|
total energy = -8.97111316 Ry
|
|
estimated scf accuracy < 0.01003656 Ry
|
|
|
|
iteration # 15 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.48E-05, avg # of iterations = 1.0
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 8.610E-04
|
|
iter. # 1 RMS(g-h-1)= 1.059E-02 nbox= 0
|
|
iter. # 7 RMS(g-h-1)= 6.439E-04 nbox= 6
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
|
|
solvent charge 0.00058, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.205732
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH 0.000576 e
|
|
Total 0.000576 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.452392E+00 kcal/mol
|
|
Total GaussFluct 0.452392E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 37.8 secs
|
|
|
|
total energy = -8.97084208 Ry
|
|
estimated scf accuracy < 0.01058361 Ry
|
|
|
|
iteration # 16 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.48E-05, avg # of iterations = 2.5
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 6.338E-04
|
|
iter. # 1 RMS(g-h-1)= 6.576E-03 nbox= 0
|
|
iter. # 6 RMS(g-h-1)= 5.928E-04 nbox= 5
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
|
|
solvent charge -0.00183, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.206170
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.001825 e
|
|
Total -0.001825 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.420059E+00 kcal/mol
|
|
Total GaussFluct 0.420059E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 38.5 secs
|
|
|
|
total energy = -8.97113339 Ry
|
|
estimated scf accuracy < 0.00835968 Ry
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.48E-05, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 1.238E-05 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.069E-03
|
|
iter. # 1 RMS(g-h-1)= 4.106E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.545E-03 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.101E-03 nbox= 10
|
|
iter. # 22 RMS(g-h-1)= 1.063E-03 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 22 iterations
|
|
|
|
|
|
solvent charge 0.00423, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.210500
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH 0.004235 e
|
|
Total 0.004235 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.409569E+00 kcal/mol
|
|
Total GaussFluct 0.409569E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 40.2 secs
|
|
|
|
total energy = -8.96904672 Ry
|
|
estimated scf accuracy < 0.01250650 Ry
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.48E-05, avg # of iterations = 2.8
|
|
|
|
negative rho (up, down): 2.444E-07 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 2.485E-04
|
|
iter. # 1 RMS(g-h-1)= 3.478E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 8.115E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 3.335E-04 nbox= 10
|
|
iter. # 26 RMS(g-h-1)= 2.123E-04 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 26 iterations
|
|
|
|
|
|
solvent charge 0.00011, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.208801
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH 0.000110 e
|
|
Total 0.000110 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.384303E+00 kcal/mol
|
|
Total GaussFluct 0.384303E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 42.0 secs
|
|
|
|
total energy = -8.97040450 Ry
|
|
estimated scf accuracy < 0.00406402 Ry
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.48E-05, avg # of iterations = 2.6
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 4.176E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 4.026E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 2.683E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.663E-04 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.171E-04 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 6.141E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 3.414E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 2.871E-05 nbox= 10
|
|
iter. # 81 RMS(g-h-1)= 2.694E-05 nbox= 7
|
|
iter. # 91 RMS(g-h-1)= 2.397E-05 nbox= 10
|
|
iter. # 101 RMS(g-h-1)= 2.202E-05 nbox= 10
|
|
iter. # 111 RMS(g-h-1)= 2.043E-05 nbox= 5
|
|
iter. # 121 RMS(g-h-1)= 1.700E-05 nbox= 10
|
|
iter. # 131 RMS(g-h-1)= 1.490E-05 nbox= 9
|
|
iter. # 141 RMS(g-h-1)= 1.354E-05 nbox= 3
|
|
iter. # 151 RMS(g-h-1)= 1.205E-05 nbox= 10
|
|
iter. # 161 RMS(g-h-1)= 1.113E-05 nbox= 7
|
|
iter. # 171 RMS(g-h-1)= 1.064E-05 nbox= 10
|
|
iter. # 178 RMS(g-h-1)= 9.972E-06 nbox= 8
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 178 iterations
|
|
|
|
|
|
solvent charge -0.00001, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.207313
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.000008 e
|
|
Total -0.000008 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.424583E+00 kcal/mol
|
|
Total GaussFluct 0.424583E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 51.8 secs
|
|
|
|
total energy = -8.97052508 Ry
|
|
estimated scf accuracy < 0.00023213 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 4.64E-06, avg # of iterations = 7.3
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 9.803E-05
|
|
iter. # 1 RMS(g-h-1)= 3.670E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 2.862E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 2.056E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.066E-04 nbox= 10
|
|
iter. # 34 RMS(g-h-1)= 9.722E-05 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 34 iterations
|
|
|
|
|
|
solvent charge -0.00040, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.208311
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.000401 e
|
|
Total -0.000401 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.390712E+00 kcal/mol
|
|
Total GaussFluct 0.390712E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 53.9 secs
|
|
|
|
total energy = -8.97051763 Ry
|
|
estimated scf accuracy < 0.00198572 Ry
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.64E-06, avg # of iterations = 2.7
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 1.378E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.360E-03 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 8.660E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 4.219E-04 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 3.422E-04 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 2.005E-04 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 5.700E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 2.697E-05 nbox= 10
|
|
iter. # 81 RMS(g-h-1)= 2.229E-05 nbox= 10
|
|
iter. # 91 RMS(g-h-1)= 1.845E-05 nbox= 5
|
|
iter. # 101 RMS(g-h-1)= 1.571E-05 nbox= 10
|
|
iter. # 111 RMS(g-h-1)= 1.349E-05 nbox= 9
|
|
iter. # 121 RMS(g-h-1)= 1.212E-05 nbox= 3
|
|
iter. # 131 RMS(g-h-1)= 1.079E-05 nbox= 10
|
|
iter. # 139 RMS(g-h-1)= 9.941E-06 nbox= 5
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 139 iterations
|
|
|
|
|
|
solvent charge 0.00000, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.206537
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH 0.000003 e
|
|
Total 0.000003 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.456491E+00 kcal/mol
|
|
Total GaussFluct 0.456491E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 61.5 secs
|
|
|
|
total energy = -8.97054008 Ry
|
|
estimated scf accuracy < 0.00031387 Ry
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.64E-06, avg # of iterations = 3.4
|
|
|
|
negative rho (up, down): 9.354E-08 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 8.757E-04
|
|
iter. # 1 RMS(g-h-1)= 7.434E-03 nbox= 0
|
|
iter. # 7 RMS(g-h-1)= 8.439E-04 nbox= 6
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
|
|
solvent charge -0.00418, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.209180
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.004179 e
|
|
Total -0.004179 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.392889E+00 kcal/mol
|
|
Total GaussFluct 0.392889E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 62.3 secs
|
|
|
|
total energy = -8.97033423 Ry
|
|
estimated scf accuracy < 0.01072286 Ry
|
|
|
|
iteration # 23 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.64E-06, avg # of iterations = 3.1
|
|
|
|
negative rho (up, down): 1.306E-06 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 3.178E-05
|
|
iter. # 1 RMS(g-h-1)= 4.274E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 9.656E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 6.758E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 3.317E-04 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 2.123E-04 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 8.606E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 4.053E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 3.093E-05 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 71 iterations
|
|
|
|
|
|
solvent charge 0.00001, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.209584
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH 0.000008 e
|
|
Total 0.000008 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.366741E+00 kcal/mol
|
|
Total GaussFluct 0.366741E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 66.3 secs
|
|
|
|
total energy = -8.97052087 Ry
|
|
estimated scf accuracy < 0.00083400 Ry
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.64E-06, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 2.685E-07 0.000E+00
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 8.894E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 5.500E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 3.139E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 2.514E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.962E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.677E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 1.150E-05 nbox= 9
|
|
iter. # 71 RMS(g-h-1)= 1.016E-05 nbox= 10
|
|
iter. # 72 RMS(g-h-1)= 9.943E-06 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 72 iterations
|
|
|
|
|
|
solvent charge -0.00001, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.209622
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.000010 e
|
|
Total -0.000010 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.365414E+00 kcal/mol
|
|
Total GaussFluct 0.365414E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 70.4 secs
|
|
|
|
total energy = -8.97056675 Ry
|
|
estimated scf accuracy < 0.00004693 Ry
|
|
|
|
iteration # 25 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.39E-07, avg # of iterations = 1.0
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 2.984E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 2.585E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.927E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 7.147E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 3.373E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 2.396E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 1.734E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 1.412E-05 nbox= 10
|
|
iter. # 81 RMS(g-h-1)= 1.041E-05 nbox= 5
|
|
iter. # 82 RMS(g-h-1)= 9.991E-06 nbox= 6
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 82 iterations
|
|
|
|
|
|
solvent charge -0.00002, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.209468
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.000020 e
|
|
Total -0.000020 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.370625E+00 kcal/mol
|
|
Total GaussFluct 0.370625E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 75.1 secs
|
|
|
|
total energy = -8.97056509 Ry
|
|
estimated scf accuracy < 0.00000984 Ry
|
|
|
|
iteration # 26 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.97E-07, avg # of iterations = 3.0
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 2.764E-05
|
|
iter. # 1 RMS(g-h-1)= 4.061E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 3.561E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 2.584E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.290E-04 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 9.872E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 3.482E-05 nbox= 10
|
|
iter. # 57 RMS(g-h-1)= 2.625E-05 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 57 iterations
|
|
|
|
|
|
solvent charge -0.00017, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.210614
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH -0.000170 e
|
|
Total -0.000170 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.336967E+00 kcal/mol
|
|
Total GaussFluct 0.336967E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 78.5 secs
|
|
|
|
total energy = -8.97053737 Ry
|
|
estimated scf accuracy < 0.00074909 Ry
|
|
|
|
iteration # 27 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.97E-07, avg # of iterations = 2.9
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 6.448E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 3.954E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 2.887E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.626E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.164E-05 nbox= 10
|
|
iter. # 48 RMS(g-h-1)= 9.927E-06 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 48 iterations
|
|
|
|
|
|
solvent charge 0.00000, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.210690
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH 0.000001 e
|
|
Total 0.000001 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.334401E+00 kcal/mol
|
|
Total GaussFluct 0.334401E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 81.4 secs
|
|
|
|
total energy = -8.97057374 Ry
|
|
estimated scf accuracy < 0.00002771 Ry
|
|
|
|
iteration # 28 ecut= 25.00 Ry beta= 0.40
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.97E-07, avg # of iterations = 2.6
|
|
|
|
Laue-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 7.550E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.194E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 7.711E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 4.471E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 2.647E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.855E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 1.213E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 1.038E-05 nbox= 10
|
|
iter. # 74 RMS(g-h-1)= 1.000E-05 nbox= 10
|
|
|
|
End of Laue-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 74 iterations
|
|
|
|
|
|
solvent charge 0.00001, renormalised to -0.00000
|
|
|
|
Total number of solvent (in expand-cell)
|
|
EtOH 4.210820
|
|
|
|
Total charge of solvent (in expand-cell)
|
|
EtOH 0.000013 e
|
|
Total 0.000013 e
|
|
|
|
Chemical potential of solvation (in expand-cell)
|
|
EtOH GaussFluct 0.330540E+00 kcal/mol
|
|
Total GaussFluct 0.330540E+00 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 85.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 4513 PWs) bands (ev):
|
|
|
|
-6.0433 -5.3107 -4.1343 -2.8053 -1.5391 -0.3550 -0.0804
|
|
|
|
k = 0.0000-0.5000 0.0000 ( 4518 PWs) bands (ev):
|
|
|
|
-3.5503 -3.5342 -2.9281 -2.9158 -2.3879 -0.4218 -0.0471
|
|
|
|
k =-0.5000-0.5000 0.0000 ( 4536 PWs) bands (ev):
|
|
|
|
-2.0307 -2.0307 -1.1198 -1.1198 0.4814 0.4816 0.8232
|
|
|
|
the Fermi energy is -2.8740 ev
|
|
|
|
! total energy = -8.97057459 Ry
|
|
estimated scf accuracy < 0.00000075 Ry
|
|
smearing contrib. (-TS) = -0.00606795 Ry
|
|
internal energy E=F+TS = -8.96450664 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 42.95678567 Ry
|
|
hartree contribution = -21.01978110 Ry
|
|
xc contribution = -8.34236085 Ry
|
|
ewald contribution = -22.56020457 Ry
|
|
solvation energy (RISM) = 0.00105420 Ry
|
|
|
|
convergence has been achieved in 28 iterations
|
|
|
|
Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/qe-7.0-rism/tempdir/Li-EtOH.save/
|
|
|
|
init_run : 4.21s CPU 4.58s WALL ( 1 calls)
|
|
electrons : 61.64s CPU 67.89s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.06s CPU 0.07s WALL ( 1 calls)
|
|
potinit : 3.72s CPU 4.01s WALL ( 1 calls)
|
|
hinit0 : 0.37s CPU 0.41s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.45s CPU 1.65s WALL ( 28 calls)
|
|
sum_band : 1.09s CPU 1.25s WALL ( 28 calls)
|
|
v_of_rho : 1.49s CPU 1.78s WALL ( 29 calls)
|
|
newd : 0.66s CPU 0.80s WALL ( 29 calls)
|
|
mix_rho : 0.22s CPU 0.27s WALL ( 28 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.05s CPU 0.05s WALL ( 171 calls)
|
|
init_us_2:cp : 0.05s CPU 0.05s WALL ( 171 calls)
|
|
crmmdiagg : 0.59s CPU 0.65s WALL ( 63 calls)
|
|
wfcrot : 0.48s CPU 0.54s WALL ( 66 calls)
|
|
|
|
Called by *rmmdiagg:
|
|
h_psi : 1.23s CPU 1.35s WALL ( 254 calls)
|
|
s_psi : 0.04s CPU 0.04s WALL ( 254 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 45 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.06s CPU 0.06s WALL ( 254 calls)
|
|
vloc_psi : 1.12s CPU 1.24s WALL ( 254 calls)
|
|
add_vuspsi : 0.04s CPU 0.05s WALL ( 254 calls)
|
|
|
|
General routines
|
|
calbec : 0.08s CPU 0.08s WALL ( 338 calls)
|
|
fft : 0.98s CPU 1.10s WALL ( 463 calls)
|
|
ffts : 0.28s CPU 0.30s WALL ( 57 calls)
|
|
fftw : 1.19s CPU 1.31s WALL ( 3398 calls)
|
|
interpolate : 0.34s CPU 0.40s WALL ( 29 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 1.16s CPU 1.23s WALL ( 9106 calls)
|
|
fft_scatt_yz : 2.94s CPU 3.12s WALL ( 9106 calls)
|
|
|
|
RISM routines
|
|
1DRISM_pre : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
1DRISM_run : 12.11s CPU 12.91s WALL ( 1 calls)
|
|
3DRISM_pre : 1.05s CPU 1.11s WALL ( 1 calls)
|
|
3DRISM_run : 58.78s CPU 64.27s WALL ( 29 calls)
|
|
3DRISM_vsol : 0.07s CPU 0.10s WALL ( 29 calls)
|
|
|
|
PWSCF : 1m18.41s CPU 1m25.95s WALL
|
|
|
|
|
|
This run was terminated on: 16:15:10 19Jan2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|