mirror of https://gitlab.com/QEF/q-e.git
342 lines
13 KiB
Plaintext
342 lines
13 KiB
Plaintext
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Program PWSCF v.7.0rc1 starts on 1Dec2021 at 11:18:57
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Git branch: dev-rism
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Last git commit: 0f89c8bb5a130116d85338b1454d7fb3d9957a45
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Last git commit date: Wed Dec 1 11:03:07 2021 +0900
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Last git commit subject: update Doc/release-notes
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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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Found identity + ( -0.5000 0.0000 0.0000) symmetry
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This is a supercell, fractional translations are disabled
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 187 187 54 8037 8037 1261
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Max 188 188 56 8044 8044 1262
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Sum 749 749 221 32157 32157 5047
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 10.8223 a.u.
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unit-cell volume = 2655.9321 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 12.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 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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Boundary Conditions: Metal-Slab-Metal
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total charge in unit cell = 0.0000
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field strength = 0.0019 Ry/a.u.
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grid points for fit at edges = 4
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celldm(1)= 10.822273 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 2.095374 )
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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 0.477242 )
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PseudoPot. # 1 for Al read from file:
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/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/Al.pbe-n-van.UPF
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MD5 check sum: cbc97ad259b400557db688b98a6ada97
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 893 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
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atomic species valence mass pseudopotential
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Al 3.00 26.98154 Al( 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 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Al tau( 2) = ( 0.5000000 0.0000000 0.0000000 )
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3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
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4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
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number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0300
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222
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k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.4444444
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k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.4444444
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k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2222222
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k( 5) = ( 0.2500000 0.4166667 0.0000000), wk = 0.4444444
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k( 6) = ( 0.4166667 0.4166667 0.0000000), wk = 0.2222222
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Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
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Estimated max dynamical RAM per process > 9.36 MB
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Estimated total dynamical RAM > 37.46 MB
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Check: negative core charge= -0.000012
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Initial potential from superposition of free atoms
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starting charge 11.9901, renormalised to 12.0000
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negative rho (up, down): 1.687E-04 0.000E+00
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Starting wfcs are 16 randomized atomic wfcs
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total cpu time spent up to now is 0.5 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.30
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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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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 3.04E-04, avg # of iterations = 5.8
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negative rho (up, down): 9.340E-05 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = -49.52162112 Ry
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estimated scf accuracy < 0.07332114 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 6.11E-04, avg # of iterations = 1.0
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negative rho (up, down): 6.423E-06 0.000E+00
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total cpu time spent up to now is 1.0 secs
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total energy = -49.51254669 Ry
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estimated scf accuracy < 0.02599733 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 2.17E-04, avg # of iterations = 3.0
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negative rho (up, down): 5.352E-06 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -49.51639752 Ry
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estimated scf accuracy < 0.00163348 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.36E-05, avg # of iterations = 3.5
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negative rho (up, down): 6.521E-07 0.000E+00
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total cpu time spent up to now is 1.4 secs
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total energy = -49.51662819 Ry
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estimated scf accuracy < 0.00084638 Ry
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iteration # 5 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 7.05E-06, avg # of iterations = 2.0
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negative rho (up, down): 1.819E-07 0.000E+00
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total cpu time spent up to now is 1.6 secs
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total energy = -49.51676362 Ry
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estimated scf accuracy < 0.00021201 Ry
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iteration # 6 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.77E-06, avg # of iterations = 2.9
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total cpu time spent up to now is 1.8 secs
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total energy = -49.51680117 Ry
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estimated scf accuracy < 0.00004820 Ry
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iteration # 7 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 4.02E-07, avg # of iterations = 2.8
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total cpu time spent up to now is 2.0 secs
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total energy = -49.51680943 Ry
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estimated scf accuracy < 0.00000448 Ry
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iteration # 8 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 3.73E-08, avg # of iterations = 3.1
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total cpu time spent up to now is 2.2 secs
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total energy = -49.51680948 Ry
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estimated scf accuracy < 0.00000218 Ry
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iteration # 9 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.81E-08, avg # of iterations = 2.7
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total cpu time spent up to now is 2.4 secs
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End of self-consistent calculation
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k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
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-11.0555 -7.4800 -7.4800 -5.7715 -5.7715 -5.0159 -3.9942 -3.1213
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-1.8281 -1.7804
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-10.8074 -8.6126 -7.2358 -5.5438 -5.0932 -4.7783 -4.2000 -3.6399
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-2.7108 -1.5496
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-10.3131 -9.5777 -6.7501 -6.0304 -5.0923 -4.4364 -4.3058 -3.6068
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-2.3652 -1.0914
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-10.5596 -8.3682 -8.3682 -6.2136 -4.5409 -3.9780 -3.9780 -2.6646
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-2.4768 -2.4768
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-10.0660 -9.3317 -7.8818 -7.1597 -4.0691 -3.5479 -3.3712 -2.9654
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-2.1655 -2.0111
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-9.5740 -8.8422 -8.8422 -8.1142 -3.5981 -2.9021 -2.9021 -2.2086
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-1.8175 -1.7535
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the Fermi energy is -3.9547 ev
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! total energy = -49.51680989 Ry
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estimated scf accuracy < 0.00000002 Ry
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smearing contrib. (-TS) = -0.00022589 Ry
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internal energy E=F+TS = -49.51658399 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 = -144.73322135 Ry
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hartree contribution = 73.05694971 Ry
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xc contribution = -39.22080606 Ry
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ewald contribution = 61.38049370 Ry
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convergence has been achieved in 9 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000219
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atom 2 type 1 force = 0.00000000 0.00000000 0.00000210
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atom 3 type 1 force = 0.00000000 0.00000000 0.00000210
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atom 4 type 1 force = 0.00000000 0.00000000 0.00000211
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Total force = 0.000004 Total SCF correction = 0.000096
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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/Al001_bc2_efield.save/
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init_run : 0.47s CPU 0.49s WALL ( 1 calls)
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electrons : 1.68s CPU 1.84s WALL ( 1 calls)
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forces : 0.10s CPU 0.11s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
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potinit : 0.03s CPU 0.04s WALL ( 1 calls)
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hinit0 : 0.33s CPU 0.34s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.18s CPU 1.27s WALL ( 10 calls)
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sum_band : 0.27s CPU 0.30s WALL ( 10 calls)
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v_of_rho : 0.17s CPU 0.18s WALL ( 10 calls)
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newd : 0.04s CPU 0.05s WALL ( 10 calls)
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mix_rho : 0.03s CPU 0.04s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.03s CPU 0.03s WALL ( 132 calls)
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init_us_2:cp : 0.03s CPU 0.03s WALL ( 132 calls)
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crmmdiagg : 0.42s CPU 0.46s WALL ( 36 calls)
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wfcrot : 0.29s CPU 0.31s WALL ( 42 calls)
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Called by *rmmdiagg:
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h_psi : 0.88s CPU 0.93s WALL ( 214 calls)
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s_psi : 0.02s CPU 0.02s WALL ( 214 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 65 calls)
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Called by h_psi:
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h_psi:calbec : 0.06s CPU 0.06s WALL ( 214 calls)
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vloc_psi : 0.78s CPU 0.82s WALL ( 214 calls)
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add_vuspsi : 0.03s CPU 0.03s WALL ( 214 calls)
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General routines
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calbec : 0.08s CPU 0.09s WALL ( 298 calls)
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fft : 0.20s CPU 0.21s WALL ( 122 calls)
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ffts : 0.00s CPU 0.00s WALL ( 10 calls)
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fftw : 0.75s CPU 0.79s WALL ( 4040 calls)
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Parallel routines
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PWSCF : 2.29s CPU 2.53s WALL
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This run was terminated on: 11:18:59 1Dec2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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