mirror of https://gitlab.com/QEF/q-e.git
402 lines
16 KiB
Plaintext
402 lines
16 KiB
Plaintext
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Program PWSCF v.7.0rc1 starts on 1Dec2021 at 11:19:56
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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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Message from routine iosys:
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mixing_mode=plain is ignored, 'TF' is adopted
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Message from routine iosys:
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accurate eigenvalues are required for all states: diago_full_acc=.TRUE.
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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 TF 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-Metal
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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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>>>>> Grand-Canonical SCF is activated <<<<<
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Initial Total Charge = 0.000000 e
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Target Fermi Energy = -4.749000 eV
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Thr. of Fermi Energy = 0.010000 eV
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Wave-shift of Kerker = 0.400000 bohr^-1
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Wave-shift of Hartree = 1.500000 bohr^-1
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Mixing Rate of Fermi = 0.050000
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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 0.4 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-05, avg # of iterations = 37.5
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negative rho (up, down): 9.025E-06 0.000E+00
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total cpu time spent up to now is 1.1 secs
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total energy = -49.53055127 Ry
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estimated scf accuracy < 0.02327987 Ry
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total charge of GC-SCF = -0.00482337 e
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the Fermi energy = -5.16051601 eV
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(error : 0.41151601 eV)
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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 = 1.00E-05, avg # of iterations = 3.5
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total cpu time spent up to now is 1.2 secs
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total energy = -49.50978206 Ry
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estimated scf accuracy < 0.01295450 Ry
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total charge of GC-SCF = -0.01106717 e
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the Fermi energy = -4.88872530 eV
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(error : 0.13972530 eV)
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iteration # 3 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-05, avg # of iterations = 8.5
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total cpu time spent up to now is 1.4 secs
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total energy = -49.51775361 Ry
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estimated scf accuracy < 0.00028338 Ry
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total charge of GC-SCF = -0.00050821 e
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the Fermi energy = -4.28184450 eV
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(error : 0.46715550 eV)
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iteration # 4 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.36E-06, avg # of iterations = 6.7
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total cpu time spent up to now is 1.5 secs
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total energy = -49.51726745 Ry
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estimated scf accuracy < 0.00015717 Ry
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total charge of GC-SCF = 0.00524888 e
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the Fermi energy = -4.60793195 eV
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(error : 0.14106805 eV)
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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 = 1.31E-06, avg # of iterations = 5.8
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total cpu time spent up to now is 1.6 secs
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total energy = -49.51742929 Ry
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estimated scf accuracy < 0.00004919 Ry
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total charge of GC-SCF = 0.00878458 e
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the Fermi energy = -4.66279379 eV
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(error : 0.08620621 eV)
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iteration # 6 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.10E-07, avg # of iterations = 9.2
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total cpu time spent up to now is 1.7 secs
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total energy = -49.51751063 Ry
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estimated scf accuracy < 0.00000846 Ry
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total charge of GC-SCF = 0.01084814 e
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the Fermi energy = -4.63492492 eV
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(error : 0.11407508 eV)
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iteration # 7 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 7.05E-08, avg # of iterations = 12.7
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total cpu time spent up to now is 1.9 secs
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total energy = -49.51756818 Ry
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estimated scf accuracy < 0.00000495 Ry
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total charge of GC-SCF = 0.01395310 e
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the Fermi energy = -4.68614690 eV
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(error : 0.06285310 eV)
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iteration # 8 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.13E-08, avg # of iterations = 9.7
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total cpu time spent up to now is 2.1 secs
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total energy = -49.51756536 Ry
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estimated scf accuracy < 0.00000199 Ry
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total charge of GC-SCF = 0.01606893 e
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the Fermi energy = -4.67969843 eV
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(error : 0.06930157 eV)
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iteration # 9 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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ethr = 1.66E-08, avg # of iterations = 38.0
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total cpu time spent up to now is 2.4 secs
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total energy = -49.51741495 Ry
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estimated scf accuracy < 0.00000051 Ry
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total charge of GC-SCF = 0.01969804 e
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the Fermi energy = -4.71104112 eV
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(error : 0.03795888 eV)
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iteration # 10 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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ethr = 4.27E-09, avg # of iterations = 41.5
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total cpu time spent up to now is 2.7 secs
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total energy = -49.51736146 Ry
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estimated scf accuracy < 0.00000012 Ry
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total charge of GC-SCF = 0.01996225 e
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the Fermi energy = -4.73420997 eV
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(error : 0.01479003 eV)
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iteration # 11 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 9.73E-10, avg # of iterations = 32.3
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total cpu time spent up to now is 3.0 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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-11.8389 -8.2635 -8.2635 -6.5552 -6.5552 -5.7843 -4.7780 -3.9057
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-2.6109 -2.5516
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-11.5908 -9.3961 -8.0193 -6.3275 -5.8768 -5.5468 -4.9838 -4.4239
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-3.4805 -2.3209
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-11.0966 -10.3611 -7.5336 -6.8140 -5.8761 -5.2202 -5.0745 -4.3759
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-3.1490 -1.8629
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-11.3430 -9.1517 -9.1517 -6.9972 -5.3095 -4.7618 -4.7618 -3.4491
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-3.2466 -3.2466
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-10.8494 -10.1151 -8.6653 -7.9432 -4.8379 -4.3318 -4.1404 -3.7495
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-2.9494 -2.7811
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-10.3574 -9.6257 -9.6257 -8.8977 -4.3671 -3.6715 -3.6715 -2.9785
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-2.6016 -2.6016
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the Fermi energy is -4.7393 ev
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! total energy = -49.51710451 Ry
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estimated scf accuracy < 0.00000012 Ry
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! total charge of GC-SCF = 0.02177671 e
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smearing contrib. (-TS) = -0.00029185 Ry
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internal energy E=F+TS = -49.51681266 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 = -319.73758974 Ry
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hartree contribution = 160.20940635 Ry
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xc contribution = -39.21314453 Ry
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ewald contribution = 149.23211632 Ry
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pot.stat. contrib. (-muN) = -0.00760105 Ry
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convergence has been achieved in 11 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 -0.00000240
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00000158
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atom 3 type 1 force = 0.00000000 0.00000000 -0.00000158
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atom 4 type 1 force = 0.00000000 0.00000000 -0.00000124
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Total force = 0.000004 Total SCF correction = 0.000544
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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_bc3_GCSCF_vp05.save/
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init_run : 0.39s CPU 0.40s WALL ( 1 calls)
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electrons : 2.51s CPU 2.57s WALL ( 1 calls)
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forces : 0.05s CPU 0.05s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
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potinit : 0.02s CPU 0.03s WALL ( 1 calls)
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hinit0 : 0.29s CPU 0.29s WALL ( 1 calls)
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Called by electrons:
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c_bands : 2.23s CPU 2.28s WALL ( 11 calls)
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sum_band : 0.13s CPU 0.14s WALL ( 11 calls)
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v_of_rho : 0.10s CPU 0.11s WALL ( 12 calls)
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newd : 0.03s CPU 0.03s WALL ( 12 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 11 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.02s WALL ( 144 calls)
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init_us_2:cp : 0.02s CPU 0.02s WALL ( 144 calls)
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cegterg : 2.21s CPU 2.26s WALL ( 98 calls)
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Called by *egterg:
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cdiaghg : 0.14s CPU 0.14s WALL ( 1323 calls)
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h_psi : 1.65s CPU 1.69s WALL ( 1336 calls)
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s_psi : 0.04s CPU 0.04s WALL ( 1336 calls)
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g_psi : 0.02s CPU 0.02s WALL ( 1232 calls)
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Called by h_psi:
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h_psi:calbec : 0.07s CPU 0.07s WALL ( 1336 calls)
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vloc_psi : 1.51s CPU 1.54s WALL ( 1336 calls)
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add_vuspsi : 0.06s CPU 0.06s WALL ( 1336 calls)
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General routines
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calbec : 0.08s CPU 0.08s WALL ( 1426 calls)
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fft : 0.15s CPU 0.15s WALL ( 143 calls)
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ffts : 0.00s CPU 0.00s WALL ( 11 calls)
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fftw : 1.35s CPU 1.37s WALL ( 14224 calls)
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Parallel routines
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PWSCF : 2.97s CPU 3.07s WALL
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This run was terminated on: 11:19:59 1Dec2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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