mirror of https://gitlab.com/QEF/q-e.git
1068 lines
37 KiB
Plaintext
1068 lines
37 KiB
Plaintext
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Program PWSCF v.7.0 starts on 14Mar2022 at 23:49:38
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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 & OpenMP), running on 4 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 1
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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679 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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Message from routine iosys_1drism:
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default density from MOL file(H2O.spc.MOL) is used
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gamma-point specific algorithms are used
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Message from routine 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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/tmp/git-worktrees/qe-7.0-rism/pseudo/H2O.spc.MOL
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Density:
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0.33427032E+02 cell^-1
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0.49533751E-02 bohr^-3
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0.55506881E+02 mol/L
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0.99997200E+00 g/cm^3
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Number of atoms: 3
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Atoms:
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# atom X (angs) Y (angs) Z (angs) Q (e) E (kcal/mol) S (angs)
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1 O/h2o 0.00000000 0.00000000 0.00000000 -0.82000000 0.15540000 3.16600000
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2 H/h2o 0.81649000 0.57736000 0.00000000 0.41000000 0.04600000 1.00000000
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3 H/h2o -0.81649000 0.57736000 0.00000000 0.41000000 0.04600000 1.00000000
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Molecule # 2 for Na+ read from file:
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/tmp/git-worktrees/qe-7.0-rism/pseudo/Na+.aq.MOL
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Density:
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0.30110710E+00 cell^-1
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0.44619469E-04 bohr^-3
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0.50000000E+00 mol/L
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0.11494885E-01 g/cm^3
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Number of atoms: 1
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Atoms:
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# atom X (angs) Y (angs) Z (angs) Q (e) E (kcal/mol) S (angs)
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1 Na 0.00000000 0.00000000 0.00000000 1.00000000 0.13010000 2.35000000
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Molecule # 3 for Cl- read from file:
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/tmp/git-worktrees/qe-7.0-rism/pseudo/Cl-.aq.MOL
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Density:
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0.30110710E+00 cell^-1
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0.44619469E-04 bohr^-3
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0.50000000E+00 mol/L
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0.17726350E-01 g/cm^3
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Number of atoms: 1
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Atoms:
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# atom X (angs) Y (angs) Z (angs) Q (e) E (kcal/mol) S (angs)
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1 Cl 0.00000000 0.00000000 0.00000000 -1.00000000 0.10010000 4.40000000
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1D-RISM info
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------------
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closure equation = KH
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temperature = 300.0000 kelvin
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coulomb smearing radius = 2.0000 bohr
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number of solvent sites = 5
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number of grids = 5008
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maximum of R-space = 999.8003 bohr
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maximum of G-space = 15.7315 bohr^-1
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number of iterations = 10000
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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 = 4
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1D-RISM Calculation
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iter. # 1 RMS(g-h-1)= 1.104E-03 nbox= 0 T= 2400.00K
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iter. # 101 RMS(g-h-1)= 5.513E-05 nbox= 5 T= 711.11K
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iter. # 201 RMS(g-h-1)= 6.915E-05 nbox= 4 T= 316.05K
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iter. # 273 RMS(g-h-1)= 9.291E-09 nbox= 20 T= 300.00K
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End of 1D-RISM calculation
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convergence has been achieved in 273 iterations
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Chemical potential of solvation
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H2O H2O Closure -0.153796E+01 kcal/mol
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GaussFluct -0.503920E+01 kcal/mol
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Na+ Closure -0.402299E+00 kcal/mol
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GaussFluct -0.422439E+00 kcal/mol
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Cl- Closure -0.353145E+00 kcal/mol
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GaussFluct -0.377623E+00 kcal/mol
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Total Closure -0.229340E+01 kcal/mol
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GaussFluct -0.583926E+01 kcal/mol
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Na+ H2O Closure -0.446607E+02 kcal/mol
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GaussFluct -0.468966E+02 kcal/mol
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Na+ Closure 0.175759E+06 kcal/mol
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GaussFluct 0.175759E+06 kcal/mol
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Cl- Closure -0.175796E+06 kcal/mol
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GaussFluct -0.175796E+06 kcal/mol
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Total Closure -0.820464E+02 kcal/mol
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GaussFluct -0.843434E+02 kcal/mol
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Cl- H2O Closure -0.392040E+02 kcal/mol
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GaussFluct -0.419213E+02 kcal/mol
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Na+ Closure -0.175796E+06 kcal/mol
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GaussFluct -0.175796E+06 kcal/mol
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Cl- Closure 0.175759E+06 kcal/mol
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GaussFluct 0.175759E+06 kcal/mol
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Total Closure -0.764206E+02 kcal/mol
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GaussFluct -0.792004E+02 kcal/mol
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 1595 710 178 96144 28450 3560
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Max 1598 714 180 96150 28451 3562
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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 = 3
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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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 O read from file:
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/tmp/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. # 2 for H read from file:
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/tmp/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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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 O tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
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2 H tau( 2) = ( 0.5816490 0.5577360 0.5000000 )
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3 H tau( 3) = ( 0.4183510 0.5577360 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 > 70.46 MB
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Estimated total dynamical RAM > 281.85 MB
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Solute:
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# atom E (kcal/mol) S (angs)
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1 O 0.15540000 3.16600000 given
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2 H 0.04600000 1.00000000 given
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3 H 0.04600000 1.00000000 given
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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 = 4
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solvent sites = O/h2o H/h2o Na Cl
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number of iterations = 2000
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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 8.0000, renormalised to 8.0000
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negative rho (up, down): 4.004E-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)= 4.603E-01 nbox= 0
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iter. # 11 RMS(g-h-1)= 1.147E-02 nbox= 10
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iter. # 21 RMS(g-h-1)= 6.072E-03 nbox= 10
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iter. # 27 RMS(g-h-1)= 4.741E-03 nbox= 10
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End of 3D-RISM calculation
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convergence has been achieved in 27 iterations
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solvent charge 0.36446, renormalised to 0.00000
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Total number of solvent
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H2O 33.383606
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Na+ 0.439362
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Cl- 0.062030
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Total charge of solvent
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H2O -0.012871 e
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Na+ 0.439362 e
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Cl- -0.062030 e
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Total 0.364461 e
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Chemical potential of solvation
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H2O Closure 0.605555E+01 kcal/mol
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GaussFluct 0.420391E+01 kcal/mol
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Na+ Closure -0.110413E+01 kcal/mol
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GaussFluct -0.135475E+01 kcal/mol
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Cl- Closure 0.102806E+01 kcal/mol
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GaussFluct 0.955984E+00 kcal/mol
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Total Closure 0.597949E+01 kcal/mol
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GaussFluct 0.380514E+01 kcal/mol
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Starting wfcs are 6 randomized atomic wfcs
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total cpu time spent up to now is 9.9 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 = 2.0
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negative rho (up, down): 1.581E-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)= 1.428E-01 nbox= 0
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iter. # 11 RMS(g-h-1)= 9.897E-03 nbox= 10
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iter. # 20 RMS(g-h-1)= 4.925E-03 nbox= 10
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End of 3D-RISM calculation
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convergence has been achieved in 20 iterations
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solvent charge 0.10984, renormalised to 0.00000
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Total number of solvent
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H2O 33.423145
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Na+ 0.245100
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Cl- 0.178954
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Total charge of solvent
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H2O 0.043696 e
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Na+ 0.245100 e
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Cl- -0.178954 e
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Total 0.109842 e
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Chemical potential of solvation
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H2O Closure 0.480573E+01 kcal/mol
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GaussFluct 0.293037E+01 kcal/mol
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Na+ Closure -0.168796E+01 kcal/mol
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GaussFluct -0.176117E+01 kcal/mol
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Cl- Closure 0.428337E+00 kcal/mol
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GaussFluct 0.585515E-01 kcal/mol
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Total Closure 0.354611E+01 kcal/mol
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GaussFluct 0.122776E+01 kcal/mol
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total cpu time spent up to now is 12.1 secs
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total energy = -34.33262595 Ry
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estimated scf accuracy < 0.45678344 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 = 5.71E-03, avg # of iterations = 2.0
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negative rho (up, down): 2.748E-03 0.000E+00
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3D-RISM Calculation
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convergence threshold = 2.408E-03
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iter. # 1 RMS(g-h-1)= 2.971E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 4.584E-03 nbox= 10
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iter. # 16 RMS(g-h-1)= 1.694E-03 nbox= 10
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End of 3D-RISM calculation
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convergence has been achieved in 16 iterations
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solvent charge -0.00406, renormalised to 0.00000
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Total number of solvent
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H2O 33.410167
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Na+ 0.264964
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Cl- 0.290665
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Total charge of solvent
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H2O 0.021645 e
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Na+ 0.264964 e
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Cl- -0.290665 e
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Total -0.004056 e
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Chemical potential of solvation
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H2O Closure 0.231618E+01 kcal/mol
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GaussFluct 0.460237E+00 kcal/mol
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Na+ Closure -0.114320E+01 kcal/mol
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GaussFluct -0.114791E+01 kcal/mol
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Cl- Closure 0.742069E+00 kcal/mol
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GaussFluct 0.694777E+00 kcal/mol
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Total Closure 0.191504E+01 kcal/mol
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GaussFluct 0.710730E-02 kcal/mol
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total cpu time spent up to now is 13.9 secs
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total energy = -34.43089924 Ry
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estimated scf accuracy < 0.02639423 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 = 3.30E-04, avg # of iterations = 1.0
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negative rho (up, down): 7.999E-03 0.000E+00
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3D-RISM Calculation
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convergence threshold = 8.719E-04
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iter. # 1 RMS(g-h-1)= 4.778E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 2.033E-03 nbox= 10
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iter. # 21 RMS(g-h-1)= 9.095E-04 nbox= 10
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iter. # 22 RMS(g-h-1)= 7.744E-04 nbox= 10
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End of 3D-RISM calculation
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convergence has been achieved in 22 iterations
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solvent charge -0.03714, renormalised to 0.00000
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Total number of solvent
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H2O 33.429408
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Na+ 0.292460
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Cl- 0.308288
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Total charge of solvent
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H2O -0.021317 e
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Na+ 0.292460 e
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Cl- -0.308288 e
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Total -0.037145 e
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Chemical potential of solvation
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H2O Closure -0.197196E+01 kcal/mol
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GaussFluct -0.393967E+01 kcal/mol
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Na+ Closure -0.128697E+01 kcal/mol
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GaussFluct -0.129666E+01 kcal/mol
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Cl- Closure 0.720074E+00 kcal/mol
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GaussFluct 0.694522E+00 kcal/mol
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Total Closure -0.253885E+01 kcal/mol
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GaussFluct -0.454181E+01 kcal/mol
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total cpu time spent up to now is 16.3 secs
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total energy = -34.43040431 Ry
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estimated scf accuracy < 0.01237901 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 = 1.55E-04, avg # of iterations = 3.0
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negative rho (up, down): 6.536E-03 0.000E+00
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3D-RISM Calculation
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convergence threshold = 6.116E-04
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iter. # 1 RMS(g-h-1)= 1.432E-02 nbox= 0
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iter. # 11 RMS(g-h-1)= 1.135E-03 nbox= 10
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iter. # 21 RMS(g-h-1)= 6.444E-04 nbox= 10
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iter. # 22 RMS(g-h-1)= 5.115E-04 nbox= 10
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End of 3D-RISM calculation
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convergence has been achieved in 22 iterations
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solvent charge -0.02672, renormalised to 0.00000
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Total number of solvent
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H2O 33.426209
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Na+ 0.288867
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Cl- 0.317422
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Total charge of solvent
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H2O 0.001832 e
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Na+ 0.288867 e
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Cl- -0.317422 e
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Total -0.026723 e
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Chemical potential of solvation
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H2O Closure -0.251283E+01 kcal/mol
|
|
GaussFluct -0.447679E+01 kcal/mol
|
|
Na+ Closure -0.130537E+01 kcal/mol
|
|
GaussFluct -0.131354E+01 kcal/mol
|
|
Cl- Closure 0.689553E+00 kcal/mol
|
|
GaussFluct 0.660038E+00 kcal/mol
|
|
Total Closure -0.312864E+01 kcal/mol
|
|
GaussFluct -0.513029E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 18.7 secs
|
|
|
|
total energy = -34.43174852 Ry
|
|
estimated scf accuracy < 0.00950445 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.19E-04, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 6.242E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.384E-05
|
|
iter. # 1 RMS(g-h-1)= 1.522E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 3.462E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.414E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 9.680E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 7.949E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 6.889E-05 nbox= 9
|
|
iter. # 61 RMS(g-h-1)= 5.816E-05 nbox= 3
|
|
iter. # 71 RMS(g-h-1)= 4.964E-05 nbox= 10
|
|
iter. # 81 RMS(g-h-1)= 4.516E-05 nbox= 7
|
|
iter. # 91 RMS(g-h-1)= 4.072E-05 nbox= 10
|
|
iter. # 101 RMS(g-h-1)= 3.831E-05 nbox= 10
|
|
iter. # 111 RMS(g-h-1)= 3.634E-05 nbox= 5
|
|
iter. # 121 RMS(g-h-1)= 3.431E-05 nbox= 10
|
|
iter. # 131 RMS(g-h-1)= 3.224E-05 nbox= 9
|
|
iter. # 141 RMS(g-h-1)= 3.032E-05 nbox= 3
|
|
iter. # 151 RMS(g-h-1)= 2.757E-05 nbox= 10
|
|
iter. # 161 RMS(g-h-1)= 2.557E-05 nbox= 7
|
|
iter. # 171 RMS(g-h-1)= 2.431E-05 nbox= 10
|
|
iter. # 181 RMS(g-h-1)= 2.335E-05 nbox= 10
|
|
iter. # 191 RMS(g-h-1)= 2.261E-05 nbox= 5
|
|
iter. # 201 RMS(g-h-1)= 2.193E-05 nbox= 10
|
|
iter. # 211 RMS(g-h-1)= 2.145E-05 nbox= 9
|
|
iter. # 221 RMS(g-h-1)= 2.114E-05 nbox= 3
|
|
iter. # 231 RMS(g-h-1)= 2.079E-05 nbox= 10
|
|
iter. # 241 RMS(g-h-1)= 2.006E-05 nbox= 7
|
|
iter. # 251 RMS(g-h-1)= 1.904E-05 nbox= 10
|
|
iter. # 261 RMS(g-h-1)= 1.836E-05 nbox= 10
|
|
iter. # 271 RMS(g-h-1)= 1.799E-05 nbox= 5
|
|
iter. # 281 RMS(g-h-1)= 1.766E-05 nbox= 10
|
|
iter. # 291 RMS(g-h-1)= 1.749E-05 nbox= 9
|
|
iter. # 301 RMS(g-h-1)= 1.731E-05 nbox= 3
|
|
iter. # 311 RMS(g-h-1)= 1.682E-05 nbox= 10
|
|
iter. # 321 RMS(g-h-1)= 1.645E-05 nbox= 7
|
|
iter. # 331 RMS(g-h-1)= 1.625E-05 nbox= 10
|
|
iter. # 341 RMS(g-h-1)= 1.596E-05 nbox= 10
|
|
iter. # 351 RMS(g-h-1)= 1.559E-05 nbox= 5
|
|
iter. # 361 RMS(g-h-1)= 1.527E-05 nbox= 10
|
|
iter. # 371 RMS(g-h-1)= 1.514E-05 nbox= 9
|
|
iter. # 381 RMS(g-h-1)= 1.501E-05 nbox= 3
|
|
iter. # 391 RMS(g-h-1)= 1.473E-05 nbox= 10
|
|
iter. # 401 RMS(g-h-1)= 1.436E-05 nbox= 7
|
|
iter. # 411 RMS(g-h-1)= 1.383E-05 nbox= 10
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 411 iterations
|
|
|
|
|
|
solvent charge 0.00002, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427032
|
|
Na+ 0.301113
|
|
Cl- 0.301096
|
|
|
|
Total charge of solvent
|
|
H2O 0.000004 e
|
|
Na+ 0.301113 e
|
|
Cl- -0.301096 e
|
|
Total 0.000021 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure -0.249986E+01 kcal/mol
|
|
GaussFluct -0.445686E+01 kcal/mol
|
|
Na+ Closure -0.127075E+01 kcal/mol
|
|
GaussFluct -0.128210E+01 kcal/mol
|
|
Cl- Closure 0.799199E+00 kcal/mol
|
|
GaussFluct 0.784644E+00 kcal/mol
|
|
Total Closure -0.297141E+01 kcal/mol
|
|
GaussFluct -0.495432E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 55.2 secs
|
|
|
|
total energy = -34.43280491 Ry
|
|
estimated scf accuracy < 0.00056469 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.06E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 6.032E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 1.067E-02 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 4.477E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 2.296E-04 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 7.501E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 4.634E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 3.834E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 3.066E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 2.710E-05 nbox= 3
|
|
iter. # 81 RMS(g-h-1)= 2.359E-05 nbox= 10
|
|
iter. # 91 RMS(g-h-1)= 2.130E-05 nbox= 7
|
|
iter. # 101 RMS(g-h-1)= 1.954E-05 nbox= 10
|
|
iter. # 111 RMS(g-h-1)= 1.853E-05 nbox= 10
|
|
iter. # 121 RMS(g-h-1)= 1.772E-05 nbox= 5
|
|
iter. # 131 RMS(g-h-1)= 1.693E-05 nbox= 10
|
|
iter. # 141 RMS(g-h-1)= 1.616E-05 nbox= 9
|
|
iter. # 151 RMS(g-h-1)= 1.565E-05 nbox= 3
|
|
iter. # 161 RMS(g-h-1)= 1.513E-05 nbox= 10
|
|
iter. # 171 RMS(g-h-1)= 1.466E-05 nbox= 7
|
|
iter. # 181 RMS(g-h-1)= 1.433E-05 nbox= 10
|
|
iter. # 191 RMS(g-h-1)= 1.396E-05 nbox= 10
|
|
iter. # 201 RMS(g-h-1)= 1.359E-05 nbox= 5
|
|
iter. # 211 RMS(g-h-1)= 1.324E-05 nbox= 10
|
|
iter. # 221 RMS(g-h-1)= 1.291E-05 nbox= 9
|
|
iter. # 231 RMS(g-h-1)= 1.266E-05 nbox= 3
|
|
iter. # 241 RMS(g-h-1)= 1.237E-05 nbox= 10
|
|
iter. # 251 RMS(g-h-1)= 1.212E-05 nbox= 7
|
|
iter. # 261 RMS(g-h-1)= 1.189E-05 nbox= 10
|
|
iter. # 271 RMS(g-h-1)= 1.161E-05 nbox= 10
|
|
iter. # 281 RMS(g-h-1)= 1.144E-05 nbox= 5
|
|
iter. # 291 RMS(g-h-1)= 1.123E-05 nbox= 10
|
|
iter. # 301 RMS(g-h-1)= 1.093E-05 nbox= 9
|
|
iter. # 311 RMS(g-h-1)= 1.078E-05 nbox= 3
|
|
iter. # 321 RMS(g-h-1)= 1.055E-05 nbox= 10
|
|
iter. # 331 RMS(g-h-1)= 1.043E-05 nbox= 7
|
|
iter. # 341 RMS(g-h-1)= 1.037E-05 nbox= 10
|
|
iter. # 351 RMS(g-h-1)= 1.028E-05 nbox= 10
|
|
iter. # 361 RMS(g-h-1)= 1.023E-05 nbox= 5
|
|
iter. # 371 RMS(g-h-1)= 1.016E-05 nbox= 10
|
|
iter. # 381 RMS(g-h-1)= 1.011E-05 nbox= 9
|
|
iter. # 391 RMS(g-h-1)= 1.006E-05 nbox= 3
|
|
iter. # 397 RMS(g-h-1)= 9.992E-06 nbox= 9
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 397 iterations
|
|
|
|
|
|
solvent charge 0.00001, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427033
|
|
Na+ 0.301114
|
|
Cl- 0.301096
|
|
|
|
Total charge of solvent
|
|
H2O -0.000005 e
|
|
Na+ 0.301114 e
|
|
Cl- -0.301096 e
|
|
Total 0.000013 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure -0.365101E+01 kcal/mol
|
|
GaussFluct -0.563175E+01 kcal/mol
|
|
Na+ Closure -0.133454E+01 kcal/mol
|
|
GaussFluct -0.134632E+01 kcal/mol
|
|
Cl- Closure 0.777999E+00 kcal/mol
|
|
GaussFluct 0.763235E+00 kcal/mol
|
|
Total Closure -0.420755E+01 kcal/mol
|
|
GaussFluct -0.621483E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 91.7 secs
|
|
|
|
total energy = -34.43271023 Ry
|
|
estimated scf accuracy < 0.00041358 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.17E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 6.110E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 2.991E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.313E-04 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 6.655E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 3.211E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.768E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.463E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 1.216E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 1.149E-05 nbox= 3
|
|
iter. # 81 RMS(g-h-1)= 1.105E-05 nbox= 10
|
|
iter. # 91 RMS(g-h-1)= 1.084E-05 nbox= 7
|
|
iter. # 101 RMS(g-h-1)= 1.060E-05 nbox= 10
|
|
iter. # 111 RMS(g-h-1)= 1.045E-05 nbox= 10
|
|
iter. # 121 RMS(g-h-1)= 1.041E-05 nbox= 5
|
|
iter. # 131 RMS(g-h-1)= 1.023E-05 nbox= 10
|
|
iter. # 141 RMS(g-h-1)= 1.008E-05 nbox= 9
|
|
iter. # 151 RMS(g-h-1)= 9.994E-06 nbox= 3
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 151 iterations
|
|
|
|
|
|
solvent charge 0.00003, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427032
|
|
Na+ 0.301112
|
|
Cl- 0.301085
|
|
|
|
Total charge of solvent
|
|
H2O -0.000001 e
|
|
Na+ 0.301112 e
|
|
Cl- -0.301085 e
|
|
Total 0.000027 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure -0.397654E+01 kcal/mol
|
|
GaussFluct -0.596420E+01 kcal/mol
|
|
Na+ Closure -0.135499E+01 kcal/mol
|
|
GaussFluct -0.136690E+01 kcal/mol
|
|
Cl- Closure 0.772100E+00 kcal/mol
|
|
GaussFluct 0.757282E+00 kcal/mol
|
|
Total Closure -0.455943E+01 kcal/mol
|
|
GaussFluct -0.657382E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 105.6 secs
|
|
|
|
total energy = -34.43298105 Ry
|
|
estimated scf accuracy < 0.00034538 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.32E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 6.178E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.267E-05
|
|
iter. # 1 RMS(g-h-1)= 9.108E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 4.198E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 2.173E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.221E-05 nbox= 10
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 31 iterations
|
|
|
|
|
|
solvent charge 0.00013, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427049
|
|
Na+ 0.301200
|
|
Cl- 0.300860
|
|
|
|
Total charge of solvent
|
|
H2O -0.000208 e
|
|
Na+ 0.301200 e
|
|
Cl- -0.300860 e
|
|
Total 0.000133 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure -0.389903E+01 kcal/mol
|
|
GaussFluct -0.588543E+01 kcal/mol
|
|
Na+ Closure -0.135259E+01 kcal/mol
|
|
GaussFluct -0.136453E+01 kcal/mol
|
|
Cl- Closure 0.774472E+00 kcal/mol
|
|
GaussFluct 0.759785E+00 kcal/mol
|
|
Total Closure -0.447715E+01 kcal/mol
|
|
GaussFluct -0.649017E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 108.8 secs
|
|
|
|
total energy = -34.43292318 Ry
|
|
estimated scf accuracy < 0.00052885 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.32E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 6.231E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 2.574E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.481E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.078E-05 nbox= 10
|
|
iter. # 30 RMS(g-h-1)= 9.988E-06 nbox= 10
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 30 iterations
|
|
|
|
|
|
solvent charge 0.00012, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427036
|
|
Na+ 0.301147
|
|
Cl- 0.301015
|
|
|
|
Total charge of solvent
|
|
H2O -0.000009 e
|
|
Na+ 0.301147 e
|
|
Cl- -0.301015 e
|
|
Total 0.000123 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure -0.387864E+01 kcal/mol
|
|
GaussFluct -0.586465E+01 kcal/mol
|
|
Na+ Closure -0.135182E+01 kcal/mol
|
|
GaussFluct -0.136372E+01 kcal/mol
|
|
Cl- Closure 0.774557E+00 kcal/mol
|
|
GaussFluct 0.759790E+00 kcal/mol
|
|
Total Closure -0.445590E+01 kcal/mol
|
|
GaussFluct -0.646857E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 111.9 secs
|
|
|
|
total energy = -34.43291176 Ry
|
|
estimated scf accuracy < 0.00035956 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.32E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 6.249E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 1.247E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 5.441E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.783E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.191E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.090E-05 nbox= 2
|
|
iter. # 51 RMS(g-h-1)= 1.026E-05 nbox= 10
|
|
iter. # 61 RMS(g-h-1)= 1.002E-05 nbox= 6
|
|
iter. # 63 RMS(g-h-1)= 9.981E-06 nbox= 8
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 63 iterations
|
|
|
|
|
|
solvent charge 0.00002, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427032
|
|
Na+ 0.301111
|
|
Cl- 0.301098
|
|
|
|
Total charge of solvent
|
|
H2O 0.000010 e
|
|
Na+ 0.301111 e
|
|
Cl- -0.301098 e
|
|
Total 0.000024 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure -0.375398E+01 kcal/mol
|
|
GaussFluct -0.573774E+01 kcal/mol
|
|
Na+ Closure -0.134682E+01 kcal/mol
|
|
GaussFluct -0.135866E+01 kcal/mol
|
|
Cl- Closure 0.777027E+00 kcal/mol
|
|
GaussFluct 0.762244E+00 kcal/mol
|
|
Total Closure -0.432377E+01 kcal/mol
|
|
GaussFluct -0.633416E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 118.0 secs
|
|
|
|
total energy = -34.43285779 Ry
|
|
estimated scf accuracy < 0.00029034 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.63E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 6.243E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 1.745E-03 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 8.617E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 4.753E-05 nbox= 10
|
|
iter. # 31 RMS(g-h-1)= 1.505E-05 nbox= 10
|
|
iter. # 41 RMS(g-h-1)= 1.262E-05 nbox= 10
|
|
iter. # 51 RMS(g-h-1)= 1.102E-05 nbox= 3
|
|
iter. # 61 RMS(g-h-1)= 1.027E-05 nbox= 10
|
|
iter. # 71 RMS(g-h-1)= 9.972E-06 nbox= 7
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 71 iterations
|
|
|
|
|
|
solvent charge -0.00009, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427028
|
|
Na+ 0.301085
|
|
Cl- 0.301152
|
|
|
|
Total charge of solvent
|
|
H2O -0.000019 e
|
|
Na+ 0.301085 e
|
|
Cl- -0.301152 e
|
|
Total -0.000087 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure -0.365178E+01 kcal/mol
|
|
GaussFluct -0.563405E+01 kcal/mol
|
|
Na+ Closure -0.134569E+01 kcal/mol
|
|
GaussFluct -0.135750E+01 kcal/mol
|
|
Cl- Closure 0.779782E+00 kcal/mol
|
|
GaussFluct 0.764996E+00 kcal/mol
|
|
Total Closure -0.421768E+01 kcal/mol
|
|
GaussFluct -0.622655E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 124.7 secs
|
|
|
|
total energy = -34.43281529 Ry
|
|
estimated scf accuracy < 0.00011377 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.42E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 6.303E-03 0.000E+00
|
|
|
|
3D-RISM Calculation
|
|
|
|
convergence threshold = 1.000E-05
|
|
iter. # 1 RMS(g-h-1)= 2.630E-04 nbox= 0
|
|
iter. # 11 RMS(g-h-1)= 1.848E-05 nbox= 10
|
|
iter. # 21 RMS(g-h-1)= 1.345E-05 nbox= 10
|
|
iter. # 30 RMS(g-h-1)= 9.974E-06 nbox= 10
|
|
|
|
End of 3D-RISM calculation
|
|
|
|
|
|
convergence has been achieved in 30 iterations
|
|
|
|
|
|
solvent charge -0.00021, renormalised to 0.00000
|
|
|
|
Total number of solvent
|
|
H2O 33.427028
|
|
Na+ 0.301028
|
|
Cl- 0.301247
|
|
|
|
Total charge of solvent
|
|
H2O 0.000004 e
|
|
Na+ 0.301028 e
|
|
Cl- -0.301247 e
|
|
Total -0.000215 e
|
|
|
|
Chemical potential of solvation
|
|
H2O Closure -0.367220E+01 kcal/mol
|
|
GaussFluct -0.565469E+01 kcal/mol
|
|
Na+ Closure -0.134579E+01 kcal/mol
|
|
GaussFluct -0.135757E+01 kcal/mol
|
|
Cl- Closure 0.778845E+00 kcal/mol
|
|
GaussFluct 0.764006E+00 kcal/mol
|
|
Total Closure -0.423914E+01 kcal/mol
|
|
GaussFluct -0.624825E+01 kcal/mol
|
|
|
|
|
|
total cpu time spent up to now is 127.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 7122 PWs) bands (ev):
|
|
|
|
-25.4891 -13.4878 -9.7594 -7.9375
|
|
|
|
highest occupied level (ev): -7.9375
|
|
|
|
! total energy = -34.43283880 Ry
|
|
estimated scf accuracy < 0.00000043 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -62.73918701 Ry
|
|
hartree contribution = 32.91439513 Ry
|
|
xc contribution = -8.36641750 Ry
|
|
ewald contribution = 3.77189061 Ry
|
|
solvation energy (RISM) = -0.01352004 Ry
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
Writing all to output data dir /tmp/git-worktrees/qe-7.0-rism/tempdir/H2O.NaCl_aq.save/
|
|
|
|
init_run : 3.62s CPU 3.86s WALL ( 1 calls)
|
|
electrons : 110.05s CPU 118.03s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
potinit : 3.01s CPU 3.22s WALL ( 1 calls)
|
|
hinit0 : 0.48s CPU 0.49s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.18s CPU 0.24s WALL ( 12 calls)
|
|
sum_band : 0.83s CPU 0.87s WALL ( 12 calls)
|
|
v_of_rho : 1.52s CPU 1.58s WALL ( 13 calls)
|
|
newd : 0.78s CPU 0.79s WALL ( 13 calls)
|
|
mix_rho : 0.27s CPU 0.27s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.02s WALL ( 25 calls)
|
|
init_us_2:cp : 0.01s CPU 0.02s WALL ( 25 calls)
|
|
regterg : 0.17s CPU 0.18s WALL ( 12 calls)
|
|
|
|
Called by *egterg:
|
|
rdiaghg : 0.00s CPU 0.00s WALL ( 33 calls)
|
|
h_psi : 0.19s CPU 0.20s WALL ( 34 calls)
|
|
s_psi : 0.00s CPU 0.00s WALL ( 34 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 34 calls)
|
|
vloc_psi : 0.17s CPU 0.18s WALL ( 34 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 34 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 46 calls)
|
|
fft : 2.03s CPU 2.07s WALL ( 179 calls)
|
|
ffts : 0.22s CPU 0.23s WALL ( 25 calls)
|
|
fftw : 0.15s CPU 0.16s WALL ( 156 calls)
|
|
fftr : 44.23s CPU 45.90s WALL ( 10367 calls)
|
|
interpolate : 0.34s CPU 0.34s WALL ( 13 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 5.32s CPU 5.54s WALL ( 10367 calls)
|
|
fft_scatt_yz : 16.45s CPU 16.96s WALL ( 10367 calls)
|
|
|
|
RISM routines
|
|
1DRISM_pre : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
1DRISM_run : 2.50s CPU 3.58s WALL ( 1 calls)
|
|
3DRISM_pre : 0.32s CPU 0.33s WALL ( 1 calls)
|
|
3DRISM_run : 108.48s CPU 116.35s WALL ( 13 calls)
|
|
3DRISM_vsol : 0.13s CPU 0.14s WALL ( 13 calls)
|
|
|
|
PWSCF : 1m57.11s CPU 2m 8.75s WALL
|
|
|
|
|
|
This run was terminated on: 23:51:47 14Mar2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|