mirror of https://gitlab.com/QEF/q-e.git
1271 lines
44 KiB
Plaintext
1271 lines
44 KiB
Plaintext
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Program PWSCF v.7.0rc1 starts on 1Dec2021 at 11:19:36
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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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energy convergence thresh.= 1.0E-04
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force convergence thresh. = 1.0E-03
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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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nstep = 50
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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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>>>> FCP Relaxation is activated <<<<<
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Initial Total Charge = 0.000000 e
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Target Fermi Energy = -0.349045 Ry
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= -4.749000 eV
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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-02, avg # of iterations = 1.8
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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 = 1.80E-04, avg # of iterations = 12.0
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negative rho (up, down): 8.187E-05 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -49.52053762 Ry
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estimated scf accuracy < 0.06890019 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 = 5.74E-04, avg # of iterations = 1.0
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negative rho (up, down): 1.851E-06 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = -49.51131487 Ry
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estimated scf accuracy < 0.02561600 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 = 2.13E-04, avg # of iterations = 3.4
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negative rho (up, down): 4.305E-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 = -49.51649582 Ry
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estimated scf accuracy < 0.00135073 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 = 1.13E-05, avg # of iterations = 3.8
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total cpu time spent up to now is 1.1 secs
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total energy = -49.51646320 Ry
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estimated scf accuracy < 0.00247500 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 = 1.13E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 1.2 secs
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total energy = -49.51662974 Ry
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estimated scf accuracy < 0.00013588 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 = 1.13E-06, avg # of iterations = 3.5
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negative rho (up, down): 2.047E-08 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -49.51676030 Ry
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estimated scf accuracy < 0.00000790 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 = 6.59E-08, avg # of iterations = 3.3
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total cpu time spent up to now is 1.4 secs
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total energy = -49.51674021 Ry
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estimated scf accuracy < 0.00015301 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 = 6.59E-08, avg # of iterations = 3.1
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total cpu time spent up to now is 1.5 secs
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total energy = -49.51672143 Ry
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estimated scf accuracy < 0.00006116 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 = 6.59E-08, avg # of iterations = 3.1
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total cpu time spent up to now is 1.6 secs
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total energy = -49.51672704 Ry
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estimated scf accuracy < 0.00000791 Ry
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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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ethr = 6.59E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 1.6 secs
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total energy = -49.51672284 Ry
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estimated scf accuracy < 0.00001110 Ry
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iteration # 11 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 6.59E-08, avg # of iterations = 2.5
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total cpu time spent up to now is 1.7 secs
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total energy = -49.51672283 Ry
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estimated scf accuracy < 0.00000125 Ry
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iteration # 12 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.04E-08, avg # of iterations = 3.1
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total cpu time spent up to now is 1.8 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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-11.3479 -7.7724 -7.7724 -6.0638 -6.0638 -5.3094 -4.2865 -3.4135
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-2.1206 -2.0739
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-11.0997 -8.9049 -7.5282 -5.8361 -5.3856 -5.0717 -4.4923 -3.9321
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-3.0042 -1.8430
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-10.6055 -9.8700 -7.0425 -6.3228 -5.3846 -4.7286 -4.5992 -3.9003
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-2.6575 -1.3848
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-10.8520 -8.6606 -8.6606 -6.5060 -4.8343 -4.2703 -4.2703 -2.9569
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-2.7702 -2.7702
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-10.3584 -9.6240 -8.1742 -7.4520 -4.3625 -3.8402 -3.6646 -3.2577
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-2.4578 -2.3045
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-9.8663 -9.1345 -9.1345 -8.4065 -3.8916 -3.1956 -3.1956 -2.5021
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-2.1098 -2.0457
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the Fermi energy is -4.2474 ev
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! total energy = -49.51672309 Ry
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estimated scf accuracy < 0.00000038 Ry
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smearing contrib. (-TS) = -0.00022429 Ry
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internal energy E=F+TS = -49.51649880 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 = -320.17388417 Ry
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hartree contribution = 160.64585102 Ry
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xc contribution = -39.22058198 Ry
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ewald contribution = 149.23211632 Ry
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pot.stat. contrib. (-muN) = -0.00000000 Ry
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convergence has been achieved in 12 iterations
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BFGS Geometry Optimization
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Energy error = 0.0E+00 Ry
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Gradient error = 0.0E+00 Ry/Bohr
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FCP gradient error = 3.7E-02
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number of scf cycles = 1
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number of bfgs steps = 0
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grand-energy new = -49.5167230861 Ry
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new trust radius = 0.1843338398 bohr
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new conv_thr = 0.0000010000 Ry
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ATOMIC_POSITIONS (angstrom)
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Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
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Al 2.8634500380 0.0000000000 0.0000000000 0 0 0
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Al 0.0000000000 2.8634500380 0.0000000000 0 0 0
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Al 2.8634500380 2.8634500380 0.0000000000 0 0 0
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FCP: Total Charge = 0.000000 -> 0.015152
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FCP: Fermi Energy = -0.312178 Ry ( -4.247402 eV)
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FCP: Target Level = -0.349045 Ry ( -4.749000 eV)
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FCP: Force on FCP = -0.036867 Ry ( -0.501598 eV)
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FCP: Force Thr. = 0.000735 Ry ( 0.010000 eV)
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Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vm05.save/
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NEW-OLD atomic charge density approx. for the potential
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Check: negative core charge= -0.000012
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extrapolated charge 12.00000, renormalised to 11.98485
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total cpu time spent up to now is 1.9 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-06, avg # of iterations = 1.0
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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 = 5.00E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 2.0 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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-11.3526 -7.7770 -7.7770 -6.0686 -6.0686 -5.3125 -4.2913 -3.4184
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-2.1251 -2.0771
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-11.1044 -8.9096 -7.5329 -5.8408 -5.3902 -5.0748 -4.4971 -3.9370
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-3.0074 -1.8462
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-10.6102 -9.8747 -7.0472 -6.3275 -5.3894 -4.7334 -4.6023 -3.9034
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-2.6622 -1.3880
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-10.8566 -8.6653 -8.6653 -6.5107 -4.8374 -4.2751 -4.2751 -2.9617
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-2.7734 -2.7734
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-10.3630 -9.6287 -8.1789 -7.4567 -4.3656 -3.8450 -3.6677 -3.2625
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-2.4626 -2.3077
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-9.8710 -9.1392 -9.1392 -8.4112 -3.8947 -3.1987 -3.1987 -2.5052
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-2.1146 -2.0506
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the Fermi energy is -4.2559 ev
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! total energy = -49.51702625 Ry
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estimated scf accuracy < 0.00000061 Ry
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smearing contrib. (-TS) = -0.00025378 Ry
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internal energy E=F+TS = -49.51677248 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 = -319.77737956 Ry
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hartree contribution = 160.24555532 Ry
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xc contribution = -39.21177568 Ry
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ewald contribution = 149.23211632 Ry
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pot.stat. contrib. (-muN) = -0.00528888 Ry
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convergence has been achieved in 1 iterations
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Energy error = 3.0E-04 Ry
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Gradient error = 0.0E+00 Ry/Bohr
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FCP gradient error = 3.6E-02
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number of scf cycles = 2
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number of bfgs steps = 1
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grand-energy old = -49.5167230861 Ry
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grand-energy new = -49.5170262519 Ry
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WARNING: bfgs curvature condition failed, Theta= 0.814
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new trust radius = 0.2027672238 bohr
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new conv_thr = 0.0000000100 Ry
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ATOMIC_POSITIONS (angstrom)
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Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
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Al 2.8634500380 0.0000000000 0.0000000000 0 0 0
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Al 0.0000000000 2.8634500380 0.0000000000 0 0 0
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Al 2.8634500380 2.8634500380 0.0000000000 0 0 0
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FCP: Total Charge = 0.015152 -> 0.031820
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FCP: Fermi Energy = -0.312800 Ry ( -4.255861 eV)
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FCP: Target Level = -0.349045 Ry ( -4.749000 eV)
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FCP: Force on FCP = -0.036245 Ry ( -0.493139 eV)
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FCP: Force Thr. = 0.000735 Ry ( 0.010000 eV)
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Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vm05.save/
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NEW-OLD atomic charge density approx. for the potential
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Check: negative core charge= -0.000012
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extrapolated charge 11.98485, renormalised to 11.96818
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total cpu time spent up to now is 2.1 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-06, avg # of iterations = 3.5
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total cpu time spent up to now is 2.2 secs
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total energy = -49.51709406 Ry
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estimated scf accuracy < 0.00050221 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 = 4.20E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 2.3 secs
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total energy = -49.51681315 Ry
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estimated scf accuracy < 0.00026010 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.17E-06, avg # of iterations = 3.6
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -49.51589845 Ry
|
|
estimated scf accuracy < 0.00191684 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.17E-06, avg # of iterations = 4.6
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -49.51904495 Ry
|
|
estimated scf accuracy < 0.00300960 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.17E-06, avg # of iterations = 7.5
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -49.51582425 Ry
|
|
estimated scf accuracy < 0.00843551 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.17E-06, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -49.51692252 Ry
|
|
estimated scf accuracy < 0.00023482 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.96E-06, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -49.51700766 Ry
|
|
estimated scf accuracy < 0.00001198 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.00E-07, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -49.51700980 Ry
|
|
estimated scf accuracy < 0.00000833 Ry
|
|
|
|
iteration # 9 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.96E-08, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -49.51701284 Ry
|
|
estimated scf accuracy < 0.00000984 Ry
|
|
|
|
iteration # 10 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.96E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -49.51700601 Ry
|
|
estimated scf accuracy < 0.00002107 Ry
|
|
|
|
iteration # 11 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.96E-08, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -49.51700875 Ry
|
|
estimated scf accuracy < 0.00000064 Ry
|
|
|
|
iteration # 12 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 5.38E-09, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -49.51700927 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 13 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.97E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -49.51701017 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 14 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.03E-10, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -49.51701017 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 15 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.27E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -49.51700945 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 16 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.27E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -49.51700887 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 17 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.48E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
|
|
|
|
-12.0820 -8.5067 -8.5067 -6.7984 -6.7984 -6.0214 -5.0213 -4.1492
|
|
-2.8540 -2.7899
|
|
|
|
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
|
|
|
|
-11.8339 -9.6392 -8.2625 -6.5707 -6.1201 -5.7839 -5.2270 -4.6673
|
|
-3.7182 -2.5592
|
|
|
|
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
|
|
|
|
-11.3397 -10.6043 -7.7768 -7.0572 -6.1193 -5.4635 -5.3117 -4.6133
|
|
-3.3922 -2.1014
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
|
|
|
|
-11.5861 -9.3948 -9.3948 -7.2404 -5.5466 -5.0050 -5.0050 -3.6926
|
|
-3.4844 -3.4844
|
|
|
|
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
|
|
|
|
-11.0926 -10.3583 -8.9085 -8.1864 -5.0752 -4.5751 -4.3778 -3.9929
|
|
-3.1927 -3.0190
|
|
|
|
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
|
|
|
|
-10.6005 -9.8688 -9.8688 -9.1408 -4.6045 -3.9091 -3.9091 -3.2162
|
|
-2.8450 -2.7815
|
|
|
|
the Fermi energy is -4.9832 ev
|
|
|
|
! total energy = -49.51700890 Ry
|
|
estimated scf accuracy < 2.6E-10 Ry
|
|
smearing contrib. (-TS) = -0.00032473 Ry
|
|
internal energy E=F+TS = -49.51668417 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -319.53032590 Ry
|
|
hartree contribution = 160.00196065 Ry
|
|
xc contribution = -39.20932859 Ry
|
|
ewald contribution = 149.23211632 Ry
|
|
pot.stat. contrib. (-muN) = -0.01110665 Ry
|
|
|
|
convergence has been achieved in 17 iterations
|
|
Energy error = 1.7E-05 Ry
|
|
Gradient error = 0.0E+00 Ry/Bohr
|
|
FCP gradient error = 1.7E-02
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
grand-energy old = -49.5170262519 Ry
|
|
grand-energy new = -49.5170088974 Ry
|
|
|
|
new trust radius = 0.0652929865 bohr
|
|
new conv_thr = 0.0000000100 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
|
|
Al 2.8634500380 0.0000000000 0.0000000000 0 0 0
|
|
Al 0.0000000000 2.8634500380 0.0000000000 0 0 0
|
|
Al 2.8634500380 2.8634500380 0.0000000000 0 0 0
|
|
|
|
|
|
FCP: Total Charge = 0.031820 -> 0.026453
|
|
FCP: Fermi Energy = -0.366260 Ry ( -4.983215 eV)
|
|
FCP: Target Level = -0.349045 Ry ( -4.749000 eV)
|
|
FCP: Force on FCP = 0.017214 Ry ( 0.234215 eV)
|
|
FCP: Force Thr. = 0.000735 Ry ( 0.010000 eV)
|
|
|
|
|
|
|
|
Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vm05.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative core charge= -0.000012
|
|
extrapolated charge 11.96818, renormalised to 11.97355
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.24E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -49.51706947 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.25E-10, avg # of iterations = 18.5
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -49.51709534 Ry
|
|
estimated scf accuracy < 0.00006947 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.25E-10, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -49.51709775 Ry
|
|
estimated scf accuracy < 0.00007086 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.25E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -49.51710706 Ry
|
|
estimated scf accuracy < 0.00007473 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.25E-10, avg # of iterations = 8.8
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -49.51713333 Ry
|
|
estimated scf accuracy < 0.00009329 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.25E-10, avg # of iterations = 4.4
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
total energy = -49.51713938 Ry
|
|
estimated scf accuracy < 0.00018323 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.25E-10, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -49.51713792 Ry
|
|
estimated scf accuracy < 0.00019964 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.25E-10, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -49.51707424 Ry
|
|
estimated scf accuracy < 0.00020055 Ry
|
|
|
|
iteration # 9 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.25E-10, avg # of iterations = 4.4
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -49.51707827 Ry
|
|
estimated scf accuracy < 0.00003572 Ry
|
|
|
|
iteration # 10 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.25E-10, avg # of iterations = 16.2
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -49.51707412 Ry
|
|
estimated scf accuracy < 0.00001122 Ry
|
|
|
|
iteration # 11 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.25E-10, avg # of iterations = 4.2
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -49.51707923 Ry
|
|
estimated scf accuracy < 0.00000112 Ry
|
|
|
|
iteration # 12 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.25E-10, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
total energy = -49.51707958 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 13 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.25E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -49.51708032 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 14 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.25E-10, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
|
|
|
|
-11.9579 -8.3825 -8.3825 -6.6742 -6.6742 -5.9008 -4.8971 -4.0248
|
|
-2.7300 -2.6687
|
|
|
|
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
|
|
|
|
-11.7097 -9.5150 -8.1383 -6.4464 -5.9959 -5.6633 -5.1027 -4.5430
|
|
-3.5973 -2.4380
|
|
|
|
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
|
|
|
|
-11.2155 -10.4801 -7.6527 -6.9330 -5.9950 -5.3392 -5.1910 -4.4925
|
|
-3.2680 -1.9800
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
|
|
|
|
-11.4620 -9.2707 -9.2707 -7.1162 -5.4260 -4.8808 -4.8808 -3.5682
|
|
-3.3634 -3.3634
|
|
|
|
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
|
|
|
|
-10.9684 -10.2341 -8.7843 -8.0622 -4.9545 -4.4508 -4.2570 -3.8686
|
|
-3.0684 -2.8980
|
|
|
|
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
|
|
|
|
-10.4764 -9.7446 -9.7446 -9.0166 -4.4838 -3.7882 -3.7882 -3.0953
|
|
-2.7207 -2.6571
|
|
|
|
the Fermi energy is -4.8587 ev
|
|
|
|
! total energy = -49.51708047 Ry
|
|
estimated scf accuracy < 5.9E-09 Ry
|
|
smearing contrib. (-TS) = -0.00030608 Ry
|
|
internal energy E=F+TS = -49.51677439 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -319.63900935 Ry
|
|
hartree contribution = 160.11062839 Ry
|
|
xc contribution = -39.21127649 Ry
|
|
ewald contribution = 149.23211632 Ry
|
|
pot.stat. contrib. (-muN) = -0.00923327 Ry
|
|
|
|
convergence has been achieved in 14 iterations
|
|
Energy error = 7.2E-05 Ry
|
|
Gradient error = 0.0E+00 Ry/Bohr
|
|
FCP gradient error = 8.1E-03
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
grand-energy old = -49.5170088974 Ry
|
|
grand-energy new = -49.5170804725 Ry
|
|
|
|
new trust radius = 0.0575653526 bohr
|
|
new conv_thr = 0.0000000100 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
|
|
Al 2.8634500380 0.0000000000 0.0000000000 0 0 0
|
|
Al 0.0000000000 2.8634500380 0.0000000000 0 0 0
|
|
Al 2.8634500380 2.8634500380 0.0000000000 0 0 0
|
|
|
|
|
|
FCP: Total Charge = 0.026453 -> 0.021721
|
|
FCP: Fermi Energy = -0.357111 Ry ( -4.858741 eV)
|
|
FCP: Target Level = -0.349045 Ry ( -4.749000 eV)
|
|
FCP: Force on FCP = 0.008066 Ry ( 0.109741 eV)
|
|
FCP: Force Thr. = 0.000735 Ry ( 0.010000 eV)
|
|
|
|
|
|
|
|
Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vm05.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative core charge= -0.000012
|
|
extrapolated charge 11.97355, renormalised to 11.97828
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.22E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -49.51709322 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.29E-10, avg # of iterations = 16.2
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -49.51711333 Ry
|
|
estimated scf accuracy < 0.00005481 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.29E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
total energy = -49.51711757 Ry
|
|
estimated scf accuracy < 0.00005198 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.29E-10, avg # of iterations = 3.6
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -49.51711914 Ry
|
|
estimated scf accuracy < 0.00007123 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.29E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -49.51711858 Ry
|
|
estimated scf accuracy < 0.00007648 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.29E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -49.51711371 Ry
|
|
estimated scf accuracy < 0.00007509 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.29E-10, avg # of iterations = 3.6
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -49.51710002 Ry
|
|
estimated scf accuracy < 0.00005504 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.29E-10, avg # of iterations = 4.2
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -49.51710466 Ry
|
|
estimated scf accuracy < 0.00000721 Ry
|
|
|
|
iteration # 9 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.29E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -49.51710422 Ry
|
|
estimated scf accuracy < 0.00000673 Ry
|
|
|
|
iteration # 10 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.29E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -49.51710289 Ry
|
|
estimated scf accuracy < 0.00000521 Ry
|
|
|
|
iteration # 11 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.29E-10, avg # of iterations = 4.1
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
total energy = -49.51710353 Ry
|
|
estimated scf accuracy < 0.00000099 Ry
|
|
|
|
iteration # 12 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.29E-10, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
total energy = -49.51710267 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 13 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.29E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -49.51710113 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 14 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.14E-10, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -49.51710230 Ry
|
|
estimated scf accuracy < 0.00000193 Ry
|
|
|
|
iteration # 15 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.14E-10, avg # of iterations = 6.5
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -49.51710253 Ry
|
|
estimated scf accuracy < 0.00000043 Ry
|
|
|
|
iteration # 16 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.14E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -49.51710241 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
iteration # 17 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.14E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
total energy = -49.51710245 Ry
|
|
estimated scf accuracy < 0.00000027 Ry
|
|
|
|
iteration # 18 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.14E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
total energy = -49.51710248 Ry
|
|
estimated scf accuracy < 0.00000027 Ry
|
|
|
|
iteration # 19 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.14E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -49.51710317 Ry
|
|
estimated scf accuracy < 0.00000019 Ry
|
|
|
|
iteration # 20 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.14E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
total energy = -49.51710341 Ry
|
|
estimated scf accuracy < 0.00000034 Ry
|
|
|
|
iteration # 21 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 6.14E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -49.51710276 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 22 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 3.49E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
total energy = -49.51710326 Ry
|
|
estimated scf accuracy < 0.00000044 Ry
|
|
|
|
iteration # 23 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 3.49E-10, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -49.51710274 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 24 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 3.49E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -49.51710315 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 25 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.49E-10, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
|
|
|
|
-11.8493 -8.2739 -8.2739 -6.5656 -6.5656 -5.7954 -4.7885 -3.9160
|
|
-2.6215 -2.5627
|
|
|
|
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
|
|
|
|
-11.6012 -9.4065 -8.0298 -6.3379 -5.8873 -5.5578 -4.9941 -4.4343
|
|
-3.4916 -2.3319
|
|
|
|
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
|
|
|
|
-11.1070 -10.3715 -7.5441 -6.8244 -5.8864 -5.2306 -5.0855 -4.3870
|
|
-3.1594 -1.8740
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
|
|
|
|
-11.3534 -9.1621 -9.1621 -7.0076 -5.3205 -4.7721 -4.7721 -3.4594
|
|
-3.2577 -3.2577
|
|
|
|
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
|
|
|
|
-10.8598 -10.1255 -8.6757 -7.9536 -4.8490 -4.3422 -4.1514 -3.7599
|
|
-2.9598 -2.7922
|
|
|
|
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
|
|
|
|
-10.3678 -9.6361 -9.6361 -8.9081 -4.3782 -3.6826 -3.6826 -2.9896
|
|
-2.6120 -2.5484
|
|
|
|
the Fermi energy is -4.7499 ev
|
|
|
|
! total energy = -49.51710316 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
smearing contrib. (-TS) = -0.00029033 Ry
|
|
internal energy E=F+TS = -49.51681283 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -319.73611300 Ry
|
|
hartree contribution = 160.20777362 Ry
|
|
xc contribution = -39.21300816 Ry
|
|
ewald contribution = 149.23211632 Ry
|
|
pot.stat. contrib. (-muN) = -0.00758161 Ry
|
|
|
|
convergence has been achieved in 25 iterations
|
|
Energy error = 2.3E-05 Ry
|
|
Gradient error = 0.0E+00 Ry/Bohr
|
|
FCP gradient error = 6.6E-05
|
|
|
|
|
|
bfgs converged in 5 scf cycles and 4 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
|
(criteria: force on FCP < 1.0E-02 eV)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final grand-energy = -49.5171031596 Ry
|
|
|
|
File /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vm05.bfgs deleted, as requested
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
|
|
Al 2.8634500380 0.0000000000 0.0000000000 0 0 0
|
|
Al 0.0000000000 2.8634500380 0.0000000000 0 0 0
|
|
Al 2.8634500380 2.8634500380 0.0000000000 0 0 0
|
|
End final coordinates
|
|
|
|
|
|
FCP: Total Charge = 0.021721
|
|
FCP: Fermi Energy = -0.349111 Ry ( -4.749903 eV)
|
|
FCP: Target Level = -0.349045 Ry ( -4.749000 eV)
|
|
FCP: Force on FCP = 0.000066 Ry ( 0.000903 eV)
|
|
FCP: Force Thr. = 0.000735 Ry ( 0.010000 eV)
|
|
|
|
|
|
|
|
Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vm05.save/
|
|
|
|
init_run : 0.40s CPU 0.41s WALL ( 1 calls)
|
|
electrons : 6.76s CPU 7.06s WALL ( 5 calls)
|
|
update_pot : 0.22s CPU 0.22s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
hinit0 : 0.30s CPU 0.30s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.84s CPU 5.03s WALL ( 73 calls)
|
|
sum_band : 0.95s CPU 0.98s WALL ( 73 calls)
|
|
v_of_rho : 0.67s CPU 0.70s WALL ( 74 calls)
|
|
newd : 0.18s CPU 0.19s WALL ( 74 calls)
|
|
mix_rho : 0.15s CPU 0.16s WALL ( 73 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.12s CPU 0.12s WALL ( 882 calls)
|
|
init_us_2:cp : 0.11s CPU 0.12s WALL ( 882 calls)
|
|
crmmdiagg : 1.84s CPU 1.93s WALL ( 288 calls)
|
|
wfcrot : 0.95s CPU 0.98s WALL ( 294 calls)
|
|
|
|
Called by *rmmdiagg:
|
|
h_psi : 3.56s CPU 3.64s WALL ( 1859 calls)
|
|
s_psi : 0.09s CPU 0.09s WALL ( 1859 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 693 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.16s CPU 0.16s WALL ( 1859 calls)
|
|
vloc_psi : 3.26s CPU 3.33s WALL ( 1859 calls)
|
|
add_vuspsi : 0.10s CPU 0.10s WALL ( 1859 calls)
|
|
|
|
General routines
|
|
calbec : 0.19s CPU 0.20s WALL ( 2297 calls)
|
|
fft : 0.34s CPU 0.34s WALL ( 822 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 73 calls)
|
|
fftw : 3.21s CPU 3.27s WALL ( 30104 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 7.49s CPU 7.83s WALL
|
|
|
|
|
|
This run was terminated on: 11:19:44 1Dec2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|