mirror of https://gitlab.com/QEF/q-e.git
1161 lines
41 KiB
Plaintext
1161 lines
41 KiB
Plaintext
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Program PWSCF v.7.0rc1 starts on 1Dec2021 at 11:19:14
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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: Metal-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 = -0.275693 Ry
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= -3.751000 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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16 Sym. Ops., with 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 0.6 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 = 3.01E-04, avg # of iterations = 6.0
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negative rho (up, down): 9.398E-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 = -49.52162921 Ry
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estimated scf accuracy < 0.07294742 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 = 6.08E-04, avg # of iterations = 1.0
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negative rho (up, down): 6.051E-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 = -49.51244733 Ry
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estimated scf accuracy < 0.02598057 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): 5.370E-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 = -49.51637022 Ry
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estimated scf accuracy < 0.00153387 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 = 1.28E-05, avg # of iterations = 3.5
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negative rho (up, down): 1.209E-07 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -49.51668623 Ry
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estimated scf accuracy < 0.00050890 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 = 4.24E-06, avg # of iterations = 2.0
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negative rho (up, down): 2.388E-08 0.000E+00
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total cpu time spent up to now is 1.4 secs
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total energy = -49.51670320 Ry
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estimated scf accuracy < 0.00006068 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 = 5.06E-07, avg # of iterations = 3.2
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total cpu time spent up to now is 1.6 secs
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total energy = -49.51672396 Ry
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estimated scf accuracy < 0.00000292 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 = 2.43E-08, avg # of iterations = 3.5
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total cpu time spent up to now is 1.8 secs
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total energy = -49.51672154 Ry
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estimated scf accuracy < 0.00001104 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 = 2.43E-08, avg # of iterations = 3.1
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total cpu time spent up to now is 1.9 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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-11.3509 -7.7755 -7.7755 -6.0669 -6.0669 -5.3118 -4.2896 -3.4166
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-2.1236 -2.0763
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-11.1028 -8.9080 -7.5313 -5.8391 -5.3886 -5.0741 -4.4954 -3.9353
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-3.0066 -1.8454
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-10.6086 -9.8731 -7.0456 -6.3259 -5.3877 -4.7317 -4.6016 -3.9027
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-2.6606 -1.3872
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-10.8550 -8.6637 -8.6637 -6.5091 -4.8367 -4.2734 -4.2734 -2.9600
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-2.7727 -2.7726
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-10.3614 -9.6271 -8.1773 -7.4551 -4.3649 -3.8433 -3.6670 -3.2608
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-2.4609 -2.3069
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-9.8694 -9.1376 -9.1376 -8.4096 -3.8940 -3.1980 -3.1980 -2.5044
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-2.1129 -2.0488
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the Fermi energy is -4.2503 ev
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! total energy = -49.51672315 Ry
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estimated scf accuracy < 0.00000020 Ry
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smearing contrib. (-TS) = -0.00022522 Ry
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internal energy E=F+TS = -49.51649793 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 = -144.99410206 Ry
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hartree contribution = 73.05636575 Ry
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xc contribution = -39.22069307 Ry
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ewald contribution = 61.64193145 Ry
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pot.stat. contrib. (-muN) = -0.00000000 Ry
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convergence has been achieved in 8 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 = -49.5167231512 Ry
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new trust radius = 0.1834732768 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 -> -0.030163
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FCP: Fermi Energy = -0.312388 Ry ( -4.250256 eV)
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FCP: Target Level = -0.275693 Ry ( -3.751000 eV)
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FCP: Force on FCP = 0.036695 Ry ( 0.499256 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_bc2_FCP_vp05.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 12.03016
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total cpu time spent up to now is 2.0 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 = 1.5
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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 = 4.28E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 2.2 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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-11.3518 -7.7763 -7.7762 -6.0678 -6.0678 -5.3119 -4.2905 -3.4176
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-2.1243 -2.0765
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-11.1036 -8.9088 -7.5321 -5.8400 -5.3894 -5.0743 -4.4963 -3.9361
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-3.0068 -1.8456
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-10.6094 -9.8739 -7.0464 -6.3267 -5.3886 -4.7326 -4.6018 -3.9029
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-2.6614 -1.3875
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-10.8559 -8.6645 -8.6645 -6.5099 -4.8369 -4.2743 -4.2742 -2.9609
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-2.7729 -2.7728
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-10.3622 -9.6279 -8.1781 -7.4559 -4.3651 -3.8442 -3.6672 -3.2617
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-2.4618 -2.3071
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-9.8702 -9.1384 -9.1384 -8.4104 -3.8941 -3.1982 -3.1982 -2.5046
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-2.1138 -2.0497
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the Fermi energy is -4.2423 ev
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! total energy = -49.51738026 Ry
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estimated scf accuracy < 0.00000049 Ry
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smearing contrib. (-TS) = -0.00017637 Ry
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internal energy E=F+TS = -49.51720389 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 = -145.34682650 Ry
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hartree contribution = 73.41850144 Ry
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xc contribution = -39.23912612 Ry
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ewald contribution = 61.64193145 Ry
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pot.stat. contrib. (-muN) = 0.00831584 Ry
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convergence has been achieved in 1 iterations
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Energy error = 6.6E-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 = -49.5167231512 Ry
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grand-energy new = -49.5173802620 Ry
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WARNING: bfgs curvature condition failed, Theta= 0.813
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new trust radius = 0.2018206045 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 = -0.030163 -> -0.063343
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FCP: Fermi Energy = -0.311806 Ry ( -4.242339 eV)
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FCP: Target Level = -0.275693 Ry ( -3.751000 eV)
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FCP: Force on FCP = 0.036113 Ry ( 0.491339 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_bc2_FCP_vp05.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 12.03016, renormalised to 12.06334
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total cpu time spent up to now is 2.3 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 = 2.8
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total cpu time spent up to now is 2.4 secs
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total energy = -49.51737900 Ry
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estimated scf accuracy < 0.00013515 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 = 1.12E-06, avg # of iterations = 4.2
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total cpu time spent up to now is 2.6 secs
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total energy = -49.51777824 Ry
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estimated scf accuracy < 0.00033221 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 = 1.12E-06, avg # of iterations = 3.4
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total cpu time spent up to now is 2.7 secs
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total energy = -49.51736106 Ry
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estimated scf accuracy < 0.00129106 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 = 1.12E-06, avg # of iterations = 3.1
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total cpu time spent up to now is 2.9 secs
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total energy = -49.51743068 Ry
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estimated scf accuracy < 0.00020531 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 = 1.12E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 3.0 secs
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total energy = -49.51743103 Ry
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estimated scf accuracy < 0.00018954 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 = 1.12E-06, avg # of iterations = 2.5
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total cpu time spent up to now is 3.1 secs
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|
total energy = -49.51743355 Ry
|
|
estimated scf accuracy < 0.00018191 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.12E-06, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -49.51734671 Ry
|
|
estimated scf accuracy < 0.00018790 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.12E-06, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -49.51736574 Ry
|
|
estimated scf accuracy < 0.00000621 Ry
|
|
|
|
iteration # 9 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 5.15E-08, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -49.51736671 Ry
|
|
estimated scf accuracy < 0.00000168 Ry
|
|
|
|
iteration # 10 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.39E-08, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -49.51736693 Ry
|
|
estimated scf accuracy < 0.00000064 Ry
|
|
|
|
iteration # 11 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 5.34E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -49.51736702 Ry
|
|
estimated scf accuracy < 0.00000067 Ry
|
|
|
|
iteration # 12 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 5.34E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -49.51736723 Ry
|
|
estimated scf accuracy < 0.00000073 Ry
|
|
|
|
iteration # 13 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 5.34E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -49.51736742 Ry
|
|
estimated scf accuracy < 0.00000109 Ry
|
|
|
|
iteration # 14 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 5.34E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
total energy = -49.51736639 Ry
|
|
estimated scf accuracy < 0.00000161 Ry
|
|
|
|
iteration # 15 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.34E-09, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -49.51736687 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 16 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.47E-09, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -49.51736681 Ry
|
|
estimated scf accuracy < 0.00000031 Ry
|
|
|
|
iteration # 17 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.47E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -49.51736700 Ry
|
|
estimated scf accuracy < 0.00000019 Ry
|
|
|
|
iteration # 18 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.47E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -49.51736666 Ry
|
|
estimated scf accuracy < 0.00000044 Ry
|
|
|
|
iteration # 19 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.47E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
total energy = -49.51736654 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
|
|
iteration # 20 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.47E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -49.51736663 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 21 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.83E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
|
|
|
|
-10.6342 -7.0585 -7.0585 -5.3496 -5.3496 -4.6370 -3.5718 -2.6973
|
|
-1.4081 -1.3934
|
|
|
|
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
|
|
|
|
-10.3861 -8.1911 -6.8143 -5.1218 -4.6712 -4.3991 -3.7779 -3.2169
|
|
-2.3281 -1.1623
|
|
|
|
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
|
|
|
|
-9.8918 -9.1563 -6.3285 -5.6087 -4.6702 -4.0139 -3.9260 -3.2260
|
|
-1.9428 -0.7034
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
|
|
|
|
-10.1383 -7.9468 -7.9468 -5.7919 -4.1614 -3.5557 -3.5557 -2.2406
|
|
-2.0938 -2.0938
|
|
|
|
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
|
|
|
|
-9.6446 -8.9103 -7.4603 -6.7381 -3.6891 -3.1255 -2.9901 -2.5424
|
|
-1.7430 -1.6274
|
|
|
|
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
|
|
|
|
-9.1526 -8.4207 -8.4207 -7.6927 -3.2175 -2.5204 -2.5204 -1.8259
|
|
-1.3944 -1.3292
|
|
|
|
the Fermi energy is -3.5294 ev
|
|
|
|
! total energy = -49.51736660 Ry
|
|
estimated scf accuracy < 8.2E-09 Ry
|
|
smearing contrib. (-TS) = -0.00012551 Ry
|
|
internal energy E=F+TS = -49.51724110 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -145.62672006 Ry
|
|
hartree contribution = 73.69354822 Ry
|
|
xc contribution = -39.24346397 Ry
|
|
ewald contribution = 61.64193145 Ry
|
|
pot.stat. contrib. (-muN) = 0.01746327 Ry
|
|
|
|
convergence has been achieved in 21 iterations
|
|
Energy error = 1.4E-05 Ry
|
|
Gradient error = 0.0E+00 Ry/Bohr
|
|
FCP gradient error = 1.6E-02
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
grand-energy old = -49.5173802620 Ry
|
|
grand-energy new = -49.5173666025 Ry
|
|
|
|
new trust radius = 0.0627293776 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 = -0.063343 -> -0.053030
|
|
FCP: Fermi Energy = -0.259407 Ry ( -3.529409 eV)
|
|
FCP: Target Level = -0.275693 Ry ( -3.751000 eV)
|
|
FCP: Force on FCP = -0.016287 Ry ( -0.221591 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_bc2_FCP_vp05.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative core charge= -0.000012
|
|
extrapolated charge 12.06334, renormalised to 12.05303
|
|
|
|
total cpu time spent up to now is 4.8 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 = 4.99E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -49.51748232 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.89E-10, avg # of iterations = 10.3
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -49.51749723 Ry
|
|
estimated scf accuracy < 0.00001722 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.89E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -49.51749678 Ry
|
|
estimated scf accuracy < 0.00001858 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.89E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -49.51749293 Ry
|
|
estimated scf accuracy < 0.00001745 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.89E-10, avg # of iterations = 6.3
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
total energy = -49.51749319 Ry
|
|
estimated scf accuracy < 0.00000804 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.89E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -49.51749324 Ry
|
|
estimated scf accuracy < 0.00000780 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.89E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
total energy = -49.51749239 Ry
|
|
estimated scf accuracy < 0.00000786 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.89E-10, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -49.51748952 Ry
|
|
estimated scf accuracy < 0.00000574 Ry
|
|
|
|
iteration # 9 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.89E-10, avg # of iterations = 4.3
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -49.51749015 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 10 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.89E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -49.51749039 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 11 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.59E-10, avg # of iterations = 4.1
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -49.51749022 Ry
|
|
estimated scf accuracy < 0.00000119 Ry
|
|
|
|
iteration # 12 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.59E-10, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -49.51749034 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
iteration # 13 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.59E-10, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -49.51749015 Ry
|
|
estimated scf accuracy < 0.00000059 Ry
|
|
|
|
iteration # 14 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.59E-10, avg # of iterations = 3.7
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
|
|
|
|
-10.7500 -7.1743 -7.1743 -5.4655 -5.4655 -4.7461 -3.6877 -2.8135
|
|
-1.5237 -1.5038
|
|
|
|
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
|
|
|
|
-10.5019 -8.3070 -6.9301 -5.2377 -4.7872 -4.5082 -3.8938 -3.3329
|
|
-2.4378 -1.2727
|
|
|
|
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
|
|
|
|
-10.0076 -9.2721 -6.4444 -5.7246 -4.7861 -4.1299 -4.0352 -3.3354
|
|
-2.0588 -0.8140
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
|
|
|
|
-10.2541 -8.0626 -8.0626 -5.9077 -4.2706 -3.6717 -3.6717 -2.3568
|
|
-2.2035 -2.2035
|
|
|
|
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
|
|
|
|
-9.7605 -9.0261 -7.5761 -6.8539 -3.7983 -3.2414 -3.0995 -2.6585
|
|
-1.8590 -1.7373
|
|
|
|
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
|
|
|
|
-9.2684 -8.5366 -8.5366 -7.8085 -3.3268 -2.6300 -2.6300 -1.9357
|
|
-1.5105 -1.4455
|
|
|
|
the Fermi energy is -3.6459 ev
|
|
|
|
! total energy = -49.51749022 Ry
|
|
estimated scf accuracy < 2.8E-09 Ry
|
|
smearing contrib. (-TS) = -0.00013196 Ry
|
|
internal energy E=F+TS = -49.51735825 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -145.52388946 Ry
|
|
hartree contribution = 73.58972285 Ry
|
|
xc contribution = -39.23974319 Ry
|
|
ewald contribution = 61.64193145 Ry
|
|
pot.stat. contrib. (-muN) = 0.01462009 Ry
|
|
|
|
convergence has been achieved in 14 iterations
|
|
Energy error = 1.2E-04 Ry
|
|
Gradient error = 0.0E+00 Ry/Bohr
|
|
FCP gradient error = 7.7E-03
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
grand-energy old = -49.5173666025 Ry
|
|
grand-energy new = -49.5174902156 Ry
|
|
|
|
new trust radius = 0.0565650860 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 = -0.053030 -> -0.043731
|
|
FCP: Fermi Energy = -0.267971 Ry ( -3.645930 eV)
|
|
FCP: Target Level = -0.275693 Ry ( -3.751000 eV)
|
|
FCP: Force on FCP = -0.007723 Ry ( -0.105070 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_bc2_FCP_vp05.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative core charge= -0.000012
|
|
extrapolated charge 12.05303, renormalised to 12.04373
|
|
|
|
total cpu time spent up to now is 6.6 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 = 7.63E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -49.51751944 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.75E-10, avg # of iterations = 9.3
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -49.51753162 Ry
|
|
estimated scf accuracy < 0.00001424 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 7.75E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -49.51753033 Ry
|
|
estimated scf accuracy < 0.00001583 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 7.75E-10, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
total energy = -49.51752876 Ry
|
|
estimated scf accuracy < 0.00001250 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.75E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
total energy = -49.51752870 Ry
|
|
estimated scf accuracy < 0.00000850 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 7.75E-10, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -49.51752871 Ry
|
|
estimated scf accuracy < 0.00000798 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 7.75E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
total energy = -49.51752925 Ry
|
|
estimated scf accuracy < 0.00000800 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 7.75E-10, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -49.51752396 Ry
|
|
estimated scf accuracy < 0.00000941 Ry
|
|
|
|
iteration # 9 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 7.75E-10, avg # of iterations = 4.3
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
total energy = -49.51752569 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 10 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.34E-10, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -49.51752570 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 11 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.10E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -49.51752569 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 12 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.10E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -49.51752567 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 13 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.10E-10, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
|
|
|
|
-10.8549 -7.2792 -7.2792 -5.5704 -5.5704 -4.8448 -3.7928 -2.9188
|
|
-1.6284 -1.6037
|
|
|
|
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
|
|
|
|
-10.6067 -8.4119 -7.0350 -5.3426 -4.8921 -4.6069 -3.9988 -3.4381
|
|
-2.5370 -1.3726
|
|
|
|
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
|
|
|
|
-10.1125 -9.3770 -6.5493 -5.8295 -4.8911 -4.2349 -4.1340 -3.4344
|
|
-2.1638 -0.9140
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
|
|
|
|
-10.3590 -8.1675 -8.1675 -6.0127 -4.3693 -3.7767 -3.7767 -2.4621
|
|
-2.3028 -2.3028
|
|
|
|
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
|
|
|
|
-9.8653 -9.1310 -7.6811 -6.9588 -3.8972 -3.3465 -3.1985 -2.7636
|
|
-1.9641 -1.8366
|
|
|
|
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
|
|
|
|
-9.3733 -8.6415 -8.6415 -7.9134 -3.4258 -2.7290 -2.7290 -2.0349
|
|
-1.6156 -1.5509
|
|
|
|
the Fermi energy is -3.7514 ev
|
|
|
|
! total energy = -49.51752568 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
smearing contrib. (-TS) = -0.00014115 Ry
|
|
internal energy E=F+TS = -49.51738454 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -145.43142475 Ry
|
|
hartree contribution = 73.49649498 Ry
|
|
xc contribution = -39.23644252 Ry
|
|
ewald contribution = 61.64193145 Ry
|
|
pot.stat. contrib. (-muN) = 0.01205630 Ry
|
|
|
|
convergence has been achieved in 13 iterations
|
|
Energy error = 3.5E-05 Ry
|
|
Gradient error = 0.0E+00 Ry/Bohr
|
|
FCP gradient error = 3.0E-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 = -49.5175256820 Ry
|
|
|
|
File /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc2_FCP_vp05.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 = -0.043731
|
|
FCP: Fermi Energy = -0.275723 Ry ( -3.751403 eV)
|
|
FCP: Target Level = -0.275693 Ry ( -3.751000 eV)
|
|
FCP: Force on FCP = 0.000030 Ry ( 0.000403 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_bc2_FCP_vp05.save/
|
|
|
|
init_run : 0.53s CPU 0.55s WALL ( 1 calls)
|
|
electrons : 6.63s CPU 6.95s WALL ( 5 calls)
|
|
update_pot : 0.26s CPU 0.26s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.07s CPU 0.08s WALL ( 1 calls)
|
|
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
hinit0 : 0.36s CPU 0.36s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.59s CPU 4.79s WALL ( 61 calls)
|
|
sum_band : 1.04s CPU 1.08s WALL ( 61 calls)
|
|
v_of_rho : 0.72s CPU 0.75s WALL ( 62 calls)
|
|
newd : 0.19s CPU 0.21s WALL ( 62 calls)
|
|
mix_rho : 0.13s CPU 0.14s WALL ( 61 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.13s CPU 0.13s WALL ( 738 calls)
|
|
init_us_2:cp : 0.12s CPU 0.13s WALL ( 738 calls)
|
|
crmmdiagg : 1.66s CPU 1.74s WALL ( 234 calls)
|
|
wfcrot : 1.05s CPU 1.09s WALL ( 240 calls)
|
|
|
|
Called by *rmmdiagg:
|
|
h_psi : 3.50s CPU 3.59s WALL ( 1220 calls)
|
|
s_psi : 0.08s CPU 0.08s WALL ( 1220 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 393 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.14s CPU 0.15s WALL ( 1220 calls)
|
|
vloc_psi : 3.23s CPU 3.31s WALL ( 1220 calls)
|
|
add_vuspsi : 0.09s CPU 0.09s WALL ( 1220 calls)
|
|
|
|
General routines
|
|
calbec : 0.19s CPU 0.19s WALL ( 1586 calls)
|
|
fft : 0.38s CPU 0.39s WALL ( 690 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 61 calls)
|
|
fftw : 3.26s CPU 3.34s WALL ( 22730 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 7.57s CPU 7.95s WALL
|
|
|
|
|
|
This run was terminated on: 11:19:22 1Dec2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|