mirror of https://gitlab.com/QEF/q-e.git
306 lines
12 KiB
Plaintext
306 lines
12 KiB
Plaintext
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Program PWSCF v.7.0 starts on 29Dec2021 at 18:15:39
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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 4 processors
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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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0 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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gamma-point specific algorithms are used
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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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 1591 794 198 114643 40525 5074
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Max 1594 797 199 114648 40530 5081
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Sum 6369 3181 793 458581 162113 20303
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 20.0000 a.u.
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unit-cell volume = 9599.9885 (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= 8
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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scf convergence threshold = 1.0E-06
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mixing beta = 0.3000
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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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Ordinary Periodic Boundary Conditions
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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)= 19.999992 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 1.200000 )
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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 0.833333 )
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PseudoPot. # 1 for H read from file:
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/Users/otani/Program/q-e/git-worktrees/dev-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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PseudoPot. # 2 for O read from file:
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/Users/otani/Program/q-e/git-worktrees/dev-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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atomic species valence mass pseudopotential
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H 1.00 1.00794 H ( 1.00)
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O 6.00 55.84700 O ( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 O tau( 1) = ( 0.0000000 0.5000000 0.0000000 )
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2 H tau( 2) = ( 0.0431388 0.4310286 0.0430783 )
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3 H tau( 3) = ( 0.0366354 0.5764064 0.0359492 )
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number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0300
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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: 229291 G-vectors FFT dimensions: ( 96, 96, 120)
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Smooth grid: 81057 G-vectors FFT dimensions: ( 64, 64, 80)
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Estimated max dynamical RAM per process > 87.18 MB
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Estimated total dynamical RAM > 348.72 MB
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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): 2.904E-03 0.000E+00
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Starting wfcs are 6 randomized atomic wfcs + 2 random wfcs
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total cpu time spent up to now is 1.5 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 10.0
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negative rho (up, down): 3.003E-03 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -34.38933053 Ry
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estimated scf accuracy < 0.44368175 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 5.55E-03, avg # of iterations = 2.0
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negative rho (up, down): 4.781E-03 0.000E+00
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total cpu time spent up to now is 2.1 secs
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total energy = -34.42708702 Ry
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estimated scf accuracy < 0.04610117 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 5.76E-04, avg # of iterations = 3.4
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negative rho (up, down): 1.129E-02 0.000E+00
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total cpu time spent up to now is 2.3 secs
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total energy = -34.43015797 Ry
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estimated scf accuracy < 0.01259838 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.57E-04, avg # of iterations = 3.5
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negative rho (up, down): 1.102E-02 0.000E+00
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total cpu time spent up to now is 2.6 secs
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total energy = -34.43066680 Ry
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estimated scf accuracy < 0.00041642 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 5.21E-06, avg # of iterations = 15.0
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negative rho (up, down): 9.476E-03 0.000E+00
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total cpu time spent up to now is 2.9 secs
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total energy = -34.43089707 Ry
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estimated scf accuracy < 0.00006271 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 7.84E-07, avg # of iterations = 2.9
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negative rho (up, down): 8.856E-03 0.000E+00
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total cpu time spent up to now is 3.2 secs
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total energy = -34.43089118 Ry
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estimated scf accuracy < 0.00003498 Ry
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iteration # 7 ecut= 25.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 4.37E-07, avg # of iterations = 3.0
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negative rho (up, down): 8.735E-03 0.000E+00
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total cpu time spent up to now is 3.5 secs
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total energy = -34.43089450 Ry
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estimated scf accuracy < 0.00000615 Ry
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iteration # 8 ecut= 25.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 7.69E-08, avg # of iterations = 2.9
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negative rho (up, down): 8.989E-03 0.000E+00
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total cpu time spent up to now is 3.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 10152 PWs) bands (ev):
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-25.2073 -12.9888 -9.1764 -7.1391 -1.0661 -0.0512 0.3746 0.4927
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the Fermi energy is -3.8915 ev
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! total energy = -34.43089505 Ry
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estimated scf accuracy < 0.00000022 Ry
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smearing contrib. (-TS) = 0.00000000 Ry
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internal energy E=F+TS = -34.43089505 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = -65.54757066 Ry
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hartree contribution = 34.21821533 Ry
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xc contribution = -8.40339702 Ry
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ewald contribution = 5.30185730 Ry
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convergence has been achieved in 8 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 2 force = -0.00182130 -0.00032201 -0.00156260
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atom 2 type 1 force = 0.00088013 -0.00020761 0.00075978
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atom 3 type 1 force = 0.00094116 0.00052962 0.00080281
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Total force = 0.003011 Total SCF correction = 0.001149
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SCF correction compared to forces is large: reduce conv_thr to get better values
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Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/H2O_pbc.save/
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init_run : 1.42s CPU 1.47s WALL ( 1 calls)
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electrons : 2.00s CPU 2.23s WALL ( 1 calls)
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forces : 0.17s CPU 0.18s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.53s CPU 0.56s WALL ( 1 calls)
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hinit0 : 0.81s CPU 0.81s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.23s CPU 0.24s WALL ( 8 calls)
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sum_band : 0.38s CPU 0.40s WALL ( 8 calls)
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v_of_rho : 0.99s CPU 1.14s WALL ( 9 calls)
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newd : 0.30s CPU 0.33s WALL ( 9 calls)
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mix_rho : 0.14s CPU 0.15s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 17 calls)
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init_us_2:cp : 0.00s CPU 0.00s WALL ( 17 calls)
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rrmmdiagg : 0.07s CPU 0.08s WALL ( 5 calls)
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wfcrot : 0.04s CPU 0.05s WALL ( 6 calls)
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Called by *rmmdiagg:
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h_psi : 0.19s CPU 0.20s WALL ( 49 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 49 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 27 calls)
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Called by h_psi:
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 49 calls)
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vloc_psi : 0.18s CPU 0.19s WALL ( 49 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 49 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 61 calls)
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fft : 1.36s CPU 1.42s WALL ( 99 calls)
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ffts : 0.32s CPU 0.33s WALL ( 17 calls)
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fftw : 0.15s CPU 0.15s WALL ( 268 calls)
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interpolate : 0.39s CPU 0.41s WALL ( 9 calls)
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Parallel routines
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PWSCF : 3.63s CPU 3.95s WALL
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This run was terminated on: 18:15:43 29Dec2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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