mirror of https://gitlab.com/QEF/q-e.git
1807 lines
65 KiB
Plaintext
1807 lines
65 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:37:19
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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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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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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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) = 3
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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 26 26 9 1670 1670 345
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Max 28 28 10 1674 1674 368
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Sum 109 109 37 6689 6689 1411
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bravais-lattice index = 6
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lattice parameter (alat) = 5.3033 a.u.
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unit-cell volume = 1193.2421 (a.u.)^3
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number of atoms/cell = 7
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number of atomic types = 1
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number of electrons = 21.00
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number of Kohn-Sham states= 15
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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nstep = 50
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celldm(1)= 5.303300 celldm(2)= 0.000000 celldm(3)= 8.000000
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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 8.000000 )
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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 0.125000 )
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, 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 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 1.00000 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) = ( 0.5000000 0.5000000 -2.1213200 )
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2 Al tau( 2) = ( 0.0000000 0.0000000 -1.4142130 )
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3 Al tau( 3) = ( 0.5000000 0.5000000 -0.7071070 )
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4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
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5 Al tau( 5) = ( 0.5000000 0.5000000 0.7071070 )
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6 Al tau( 6) = ( 0.0000000 0.0000000 1.4142130 )
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7 Al tau( 7) = ( 0.5000000 0.5000000 2.1213200 )
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number of k points= 3 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000
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k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 1.0000000
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k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.5000000
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Dense grid: 6689 G-vectors FFT dimensions: ( 12, 12, 96)
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Estimated max dynamical RAM per process > 1.49Mb
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Estimated total allocated dynamical RAM > 5.98Mb
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000275
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starting charge 20.98560, renormalised to 21.00000
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negative rho (up, down): 2.756E-04 0.000E+00
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Starting wfc are 28 randomized atomic wfcs
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total cpu time spent up to now is 0.0 secs
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per-process dynamical memory: 4.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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negative rho (up, down): 1.866E-04 0.000E+00
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total cpu time spent up to now is 0.1 secs
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total energy = -28.84512730 Ry
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Harris-Foulkes estimate = -29.29323254 Ry
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estimated scf accuracy < 0.94247118 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.49E-03, avg # of iterations = 4.0
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total cpu time spent up to now is 0.2 secs
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total energy = -27.65460988 Ry
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Harris-Foulkes estimate = -30.56928159 Ry
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estimated scf accuracy < 40.09070778 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.49E-03, avg # of iterations = 4.7
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total cpu time spent up to now is 0.2 secs
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total energy = -29.21377313 Ry
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Harris-Foulkes estimate = -29.23682916 Ry
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estimated scf accuracy < 0.23043789 Ry
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iteration # 4 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.10E-03, avg # of iterations = 1.3
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total cpu time spent up to now is 0.2 secs
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total energy = -29.21650979 Ry
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Harris-Foulkes estimate = -29.22422492 Ry
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estimated scf accuracy < 0.04247153 Ry
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iteration # 5 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.02E-04, avg # of iterations = 4.3
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total cpu time spent up to now is 0.3 secs
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total energy = -29.21992992 Ry
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Harris-Foulkes estimate = -29.22073559 Ry
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estimated scf accuracy < 0.00581760 Ry
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iteration # 6 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.77E-05, avg # of iterations = 2.7
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total cpu time spent up to now is 0.3 secs
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total energy = -29.22035312 Ry
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Harris-Foulkes estimate = -29.22039587 Ry
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estimated scf accuracy < 0.00087398 Ry
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iteration # 7 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.16E-06, avg # of iterations = 2.3
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total cpu time spent up to now is 0.3 secs
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total energy = -29.22038683 Ry
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Harris-Foulkes estimate = -29.22040227 Ry
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estimated scf accuracy < 0.00010693 Ry
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iteration # 8 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.09E-07, avg # of iterations = 3.3
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total cpu time spent up to now is 0.4 secs
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total energy = -29.22039024 Ry
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Harris-Foulkes estimate = -29.22039673 Ry
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estimated scf accuracy < 0.00003435 Ry
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iteration # 9 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.64E-07, avg # of iterations = 2.7
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total cpu time spent up to now is 0.4 secs
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total energy = -29.22039416 Ry
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Harris-Foulkes estimate = -29.22039720 Ry
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estimated scf accuracy < 0.00002466 Ry
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iteration # 10 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.17E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
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-7.1044 -6.5857 -5.7343 -4.5893 -3.1758 -1.4741 0.4979 1.7736
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4.3550 5.4990 5.9649 6.2090 6.7371 7.2069 7.4965
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.7809 -4.2698 -3.4330 -2.3086 -0.9234 -0.2805 0.1934 0.7799
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1.0253 2.1121 2.7054 3.4965 3.8785 5.1462 6.5016
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.5133 -2.0138 -1.1921 -0.0887 1.2674 1.3062 1.7687 2.5330
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2.6947 2.7852 3.4203 3.5749 4.1097 4.8836 4.9214
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the Fermi energy is 3.4446 ev
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! total energy = -29.22039525 Ry
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Harris-Foulkes estimate = -29.22039546 Ry
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estimated scf accuracy < 0.00000027 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -181.98685523 Ry
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hartree contribution = 97.71682044 Ry
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xc contribution = -11.20535098 Ry
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ewald contribution = 66.25386160 Ry
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smearing contrib. (-TS) = 0.00112891 Ry
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convergence has been achieved in 10 iterations
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.01018268
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00367850
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atom 3 type 1 force = 0.00000000 0.00000000 0.00512477
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atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 5 type 1 force = 0.00000000 0.00000000 -0.00512477
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atom 6 type 1 force = 0.00000000 0.00000000 0.00367850
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atom 7 type 1 force = 0.00000000 0.00000000 -0.01018268
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Total force = 0.016940 Total SCF correction = 0.000678
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of bfgs steps = 0
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energy new = -29.2203952482 Ry
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new trust radius = 0.0101826806 bohr
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new conv_thr = 0.0000010000 Ry
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ATOMIC_POSITIONS (alat)
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Al 0.500000000 0.500000000 -2.119399935
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Al 0.000000000 0.000000000 -1.414906625
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Al 0.500000000 0.500000000 -0.706140664
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.706140664
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Al 0.000000000 0.000000000 1.414906625
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Al 0.500000000 0.500000000 2.119399935
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Writing output data file Al.save
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Check: negative starting charge= -0.000275
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.000280
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negative rho (up, down): 6.974E-07 0.000E+00
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total cpu time spent up to now is 0.5 secs
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per-process dynamical memory: 5.6 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 3.0
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negative rho (up, down): 8.607E-08 0.000E+00
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total cpu time spent up to now is 0.5 secs
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total energy = -29.22062357 Ry
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Harris-Foulkes estimate = -29.22067348 Ry
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estimated scf accuracy < 0.00010359 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.93E-07, avg # of iterations = 3.3
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negative rho (up, down): 6.669E-08 0.000E+00
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total cpu time spent up to now is 0.6 secs
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total energy = -29.22051746 Ry
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Harris-Foulkes estimate = -29.22081545 Ry
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estimated scf accuracy < 0.00394877 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.93E-07, avg # of iterations = 3.0
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negative rho (up, down): 1.150E-08 0.000E+00
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total cpu time spent up to now is 0.6 secs
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total energy = -29.22066570 Ry
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Harris-Foulkes estimate = -29.22066604 Ry
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estimated scf accuracy < 0.00000252 Ry
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iteration # 4 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.20E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.6 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
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-7.1077 -6.5890 -5.7473 -4.5949 -3.1707 -1.4707 0.5031 1.7788
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4.3615 5.4955 5.9613 6.2158 6.7218 7.2063 7.5026
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.7843 -4.2731 -3.4460 -2.3144 -0.9187 -0.2838 0.1901 0.7831
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1.0120 2.1058 2.7106 3.5009 3.8826 5.1501 6.5081
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.5167 -2.0171 -1.2053 -0.0947 1.2718 1.3028 1.7652 2.5184
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2.6913 2.7860 3.4192 3.5677 4.0982 4.8898 4.9261
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the Fermi energy is 3.4457 ev
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! total energy = -29.22066573 Ry
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Harris-Foulkes estimate = -29.22066592 Ry
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estimated scf accuracy < 0.00000050 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -182.31583352 Ry
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hartree contribution = 97.87764979 Ry
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xc contribution = -11.20794325 Ry
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ewald contribution = 66.42446158 Ry
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smearing contrib. (-TS) = 0.00099967 Ry
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convergence has been achieved in 4 iterations
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00939733
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00253416
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atom 3 type 1 force = 0.00000000 0.00000000 0.00435486
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atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 5 type 1 force = 0.00000000 0.00000000 -0.00435486
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atom 6 type 1 force = 0.00000000 0.00000000 0.00253416
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atom 7 type 1 force = 0.00000000 0.00000000 -0.00939733
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Total force = 0.015080 Total SCF correction = 0.000661
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -29.2203952482 Ry
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energy new = -29.2206657275 Ry
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CASE: energy _new < energy _old
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WARNING: bfgs curvature condition failed, Theta= 0.901
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new trust radius = 0.0112009486 bohr
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new conv_thr = 0.0000000270 Ry
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ATOMIC_POSITIONS (alat)
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Al 0.500000000 0.500000000 -2.117287864
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Al 0.000000000 0.000000000 -1.415482957
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Al 0.500000000 0.500000000 -0.705158950
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.705158950
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Al 0.000000000 0.000000000 1.415482957
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Al 0.500000000 0.500000000 2.117287864
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Writing output data file Al.save
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Check: negative starting charge= -0.000280
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.000284
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negative rho (up, down): 8.403E-07 0.000E+00
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total cpu time spent up to now is 0.7 secs
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per-process dynamical memory: 5.6 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 3.0
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negative rho (up, down): 9.863E-08 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -29.22091240 Ry
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Harris-Foulkes estimate = -29.22092783 Ry
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estimated scf accuracy < 0.00003598 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.71E-07, avg # of iterations = 2.3
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negative rho (up, down): 5.715E-08 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -29.22090558 Ry
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Harris-Foulkes estimate = -29.22092826 Ry
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estimated scf accuracy < 0.00015094 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.71E-07, avg # of iterations = 2.3
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negative rho (up, down): 2.109E-08 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -29.22091400 Ry
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Harris-Foulkes estimate = -29.22092741 Ry
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estimated scf accuracy < 0.00016012 Ry
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iteration # 4 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.71E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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total energy = -29.22092088 Ry
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Harris-Foulkes estimate = -29.22092134 Ry
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estimated scf accuracy < 0.00000265 Ry
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iteration # 5 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.26E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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total energy = -29.22092116 Ry
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Harris-Foulkes estimate = -29.22092112 Ry
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estimated scf accuracy < 0.00000017 Ry
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iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.87E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -29.22092119 Ry
|
|
Harris-Foulkes estimate = -29.22092119 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -29.22092120 Ry
|
|
Harris-Foulkes estimate = -29.22092121 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1143 -6.5950 -5.7632 -4.6032 -3.1689 -1.4697 0.5064 1.7823
|
|
4.3666 5.4887 5.9549 6.2212 6.7034 7.2022 7.5040
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.7908 -4.2790 -3.4620 -2.3229 -0.9172 -0.2904 0.1841 0.7838
|
|
0.9957 2.0969 2.7138 3.5023 3.8849 5.1515 6.5129
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5233 -2.0231 -1.2216 -0.1035 1.2729 1.2961 1.7590 2.5006
|
|
2.6848 2.7842 3.4157 3.5577 4.0839 4.8927 4.9289
|
|
|
|
the Fermi energy is 3.4442 ev
|
|
|
|
! total energy = -29.22092120 Ry
|
|
Harris-Foulkes estimate = -29.22092121 Ry
|
|
estimated scf accuracy < 2.1E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -182.70116015 Ry
|
|
hartree contribution = 98.06832476 Ry
|
|
xc contribution = -11.21088576 Ry
|
|
ewald contribution = 66.62193559 Ry
|
|
smearing contrib. (-TS) = 0.00086436 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00856600
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00140391
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00369310
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00369310
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00140391
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00856600
|
|
|
|
Total force = 0.013341 Total SCF correction = 0.000065
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -29.2206657275 Ry
|
|
energy new = -29.2209212035 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0168014230 bohr
|
|
new conv_thr = 0.0000000255 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.114119756
|
|
Al 0.000000000 0.000000000 -1.415614500
|
|
Al 0.500000000 0.500000000 -0.703906757
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.703906757
|
|
Al 0.000000000 0.000000000 1.415614500
|
|
Al 0.500000000 0.500000000 2.114119756
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
Check: negative starting charge= -0.000284
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000288
|
|
|
|
negative rho (up, down): 4.167E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
per-process dynamical memory: 5.6 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 7.003E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -29.22123122 Ry
|
|
Harris-Foulkes estimate = -29.22124401 Ry
|
|
estimated scf accuracy < 0.00003329 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-07, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 2.147E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -29.22122864 Ry
|
|
Harris-Foulkes estimate = -29.22123786 Ry
|
|
estimated scf accuracy < 0.00003762 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.195E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -29.22122728 Ry
|
|
Harris-Foulkes estimate = -29.22124594 Ry
|
|
estimated scf accuracy < 0.00024873 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -29.22123645 Ry
|
|
Harris-Foulkes estimate = -29.22123651 Ry
|
|
estimated scf accuracy < 0.00000081 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.87E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -29.22123659 Ry
|
|
Harris-Foulkes estimate = -29.22123660 Ry
|
|
estimated scf accuracy < 0.00000046 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.21E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -29.22123665 Ry
|
|
Harris-Foulkes estimate = -29.22123664 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.49E-10, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -29.22123666 Ry
|
|
Harris-Foulkes estimate = -29.22123666 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.32E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1239 -6.6044 -5.7823 -4.6127 -3.1661 -1.4667 0.5127 1.7889
|
|
4.3761 5.4786 5.9445 6.2302 6.6812 7.1964 7.5081
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8004 -4.2884 -3.4812 -2.3327 -0.9150 -0.3000 0.1744 0.7865
|
|
0.9762 2.0865 2.7197 3.5045 3.8899 5.1549 6.5222
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5329 -2.0327 -1.2411 -0.1137 1.2746 1.2862 1.7490 2.4793
|
|
2.6751 2.7820 3.4109 3.5459 4.0667 4.8963 4.9345
|
|
|
|
the Fermi energy is 3.4430 ev
|
|
|
|
! total energy = -29.22123666 Ry
|
|
Harris-Foulkes estimate = -29.22123666 Ry
|
|
estimated scf accuracy < 5.6E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -183.36180383 Ry
|
|
hartree contribution = 98.39593687 Ry
|
|
xc contribution = -11.21531692 Ry
|
|
ewald contribution = 66.95925188 Ry
|
|
smearing contrib. (-TS) = 0.00069534 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00750739
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00013269
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00295866
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00295866
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00013269
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00750739
|
|
|
|
Total force = 0.011413 Total SCF correction = 0.000036
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -29.2209212035 Ry
|
|
energy new = -29.2212366591 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0252021344 bohr
|
|
new conv_thr = 0.0000000315 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.109367596
|
|
Al 0.000000000 0.000000000 -1.412788084
|
|
Al 0.500000000 0.500000000 -0.702876691
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.702876691
|
|
Al 0.000000000 0.000000000 1.412788084
|
|
Al 0.500000000 0.500000000 2.109367596
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
Check: negative starting charge= -0.000288
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000293
|
|
|
|
negative rho (up, down): 1.173E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
per-process dynamical memory: 5.6 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 4.366E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -29.22156223 Ry
|
|
Harris-Foulkes estimate = -29.22163639 Ry
|
|
estimated scf accuracy < 0.00015962 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.60E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 3.825E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -29.22142730 Ry
|
|
Harris-Foulkes estimate = -29.22180938 Ry
|
|
estimated scf accuracy < 0.00466714 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.60E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 2.252E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -29.22162082 Ry
|
|
Harris-Foulkes estimate = -29.22163192 Ry
|
|
estimated scf accuracy < 0.00007958 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.79E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -29.22162657 Ry
|
|
Harris-Foulkes estimate = -29.22162615 Ry
|
|
estimated scf accuracy < 0.00000225 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-08, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -29.22162699 Ry
|
|
Harris-Foulkes estimate = -29.22162693 Ry
|
|
estimated scf accuracy < 0.00000089 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.22E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -29.22162705 Ry
|
|
Harris-Foulkes estimate = -29.22162703 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.40E-10, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -29.22162706 Ry
|
|
Harris-Foulkes estimate = -29.22162707 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.38E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1424 -6.6232 -5.7962 -4.6212 -3.1691 -1.4625 0.5219 1.7984
|
|
4.3937 5.4591 5.9239 6.2440 6.6654 7.1840 7.5164
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8189 -4.3073 -3.4953 -2.3416 -0.9187 -0.3186 0.1551 0.7903
|
|
0.9619 2.0770 2.7277 3.5013 3.8982 5.1588 6.5388
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5515 -2.0518 -1.2555 -0.1231 1.2671 1.2700 1.7289 2.4638
|
|
2.6563 2.7758 3.4017 3.5353 4.0537 4.8909 4.9428
|
|
|
|
the Fermi energy is 3.4397 ev
|
|
|
|
! total energy = -29.22162705 Ry
|
|
Harris-Foulkes estimate = -29.22162707 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -184.69463581 Ry
|
|
hartree contribution = 99.05825988 Ry
|
|
xc contribution = -11.22192114 Ry
|
|
ewald contribution = 67.63602454 Ry
|
|
smearing contrib. (-TS) = 0.00064547 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00679246
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00004468
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00298687
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00298687
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00004468
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00679246
|
|
|
|
Total force = 0.010494 Total SCF correction = 0.000208
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -29.2212366591 Ry
|
|
energy new = -29.2216270543 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
|
|
WARNING: bfgs curvature condition failed, Theta= 0.856
|
|
new trust radius = 0.0378032017 bohr
|
|
new conv_thr = 0.0000000390 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.102239354
|
|
Al 0.000000000 0.000000000 -1.408503842
|
|
Al 0.500000000 0.500000000 -0.701242309
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.701242309
|
|
Al 0.000000000 0.000000000 1.408503842
|
|
Al 0.500000000 0.500000000 2.102239354
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
Check: negative starting charge= -0.000293
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000293
|
|
|
|
negative rho (up, down): 3.024E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
per-process dynamical memory: 5.6 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 1.390E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -29.22196613 Ry
|
|
Harris-Foulkes estimate = -29.22217791 Ry
|
|
estimated scf accuracy < 0.00044838 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.14E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 1.245E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -29.22154728 Ry
|
|
Harris-Foulkes estimate = -29.22272385 Ry
|
|
estimated scf accuracy < 0.01469575 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.14E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 7.977E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -29.22214117 Ry
|
|
Harris-Foulkes estimate = -29.22216145 Ry
|
|
estimated scf accuracy < 0.00013411 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.39E-07, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 4.506E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -29.22215178 Ry
|
|
Harris-Foulkes estimate = -29.22215100 Ry
|
|
estimated scf accuracy < 0.00000528 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.51E-08, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -29.22215263 Ry
|
|
Harris-Foulkes estimate = -29.22215250 Ry
|
|
estimated scf accuracy < 0.00000190 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.05E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -29.22215277 Ry
|
|
Harris-Foulkes estimate = -29.22215271 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.80E-10, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -29.22215278 Ry
|
|
Harris-Foulkes estimate = -29.22215280 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.28E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1707 -6.6513 -5.8171 -4.6340 -3.1734 -1.4563 0.5356 1.8128
|
|
4.4200 5.4292 5.8931 6.2641 6.6414 7.1646 7.5292
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8471 -4.3355 -3.5166 -2.3550 -0.9242 -0.3470 0.1263 0.7959
|
|
0.9405 2.0628 2.7396 3.4968 3.9108 5.1645 6.5637
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5800 -2.0804 -1.2773 -0.1372 1.2379 1.2632 1.6991 2.4404
|
|
2.6275 2.7656 3.3887 3.5194 4.0341 4.8829 4.9552
|
|
|
|
the Fermi energy is 3.4350 ev
|
|
|
|
! total energy = -29.22215278 Ry
|
|
Harris-Foulkes estimate = -29.22215280 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -186.71527104 Ry
|
|
hartree contribution = 100.06311516 Ry
|
|
xc contribution = -11.23187339 Ry
|
|
ewald contribution = 68.66133425 Ry
|
|
smearing contrib. (-TS) = 0.00054225 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00570230
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00008761
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00299257
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00299257
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00008761
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00570230
|
|
|
|
Total force = 0.009108 Total SCF correction = 0.000285
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -29.2216270543 Ry
|
|
energy new = -29.2221527774 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0567048025 bohr
|
|
new conv_thr = 0.0000000526 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.091546992
|
|
Al 0.000000000 0.000000000 -1.401344580
|
|
Al 0.500000000 0.500000000 -0.697568653
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.697568653
|
|
Al 0.000000000 0.000000000 1.401344580
|
|
Al 0.500000000 0.500000000 2.091546992
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
Check: negative starting charge= -0.000293
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000290
|
|
|
|
negative rho (up, down): 6.976E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
per-process dynamical memory: 5.6 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.7
|
|
|
|
negative rho (up, down): 3.562E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -29.22228713 Ry
|
|
Harris-Foulkes estimate = -29.22289252 Ry
|
|
estimated scf accuracy < 0.00126576 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.03E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 3.251E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -29.22097993 Ry
|
|
Harris-Foulkes estimate = -29.22465964 Ry
|
|
estimated scf accuracy < 0.04715971 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.03E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 2.321E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -29.22281603 Ry
|
|
Harris-Foulkes estimate = -29.22284044 Ry
|
|
estimated scf accuracy < 0.00013971 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.65E-07, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 1.334E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -29.22283053 Ry
|
|
Harris-Foulkes estimate = -29.22282910 Ry
|
|
estimated scf accuracy < 0.00001252 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.96E-08, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -29.22283206 Ry
|
|
Harris-Foulkes estimate = -29.22283169 Ry
|
|
estimated scf accuracy < 0.00000194 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.25E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -29.22283232 Ry
|
|
Harris-Foulkes estimate = -29.22283221 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.38E-10, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -29.22283234 Ry
|
|
Harris-Foulkes estimate = -29.22283235 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.07E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -29.22283235 Ry
|
|
Harris-Foulkes estimate = -29.22283237 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.72E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2177 -6.6900 -5.8488 -4.6532 -3.1787 -1.4483 0.5559 1.8344
|
|
4.4607 5.3796 5.8510 6.2931 6.6053 7.1301 7.5510
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8940 -4.3742 -3.5487 -2.3751 -0.9317 -0.3939 0.0865 0.8031
|
|
0.9081 2.0416 2.7573 3.4911 3.9295 5.1713 6.6023
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6272 -2.1197 -1.3101 -0.1584 1.1894 1.2536 1.6581 2.4051
|
|
2.5801 2.7490 3.3726 3.4954 4.0044 4.8724 4.9739
|
|
|
|
the Fermi energy is 3.4288 ev
|
|
|
|
! total energy = -29.22283236 Ry
|
|
Harris-Foulkes estimate = -29.22283236 Ry
|
|
estimated scf accuracy < 5.2E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -189.94499590 Ry
|
|
hartree contribution = 101.67074903 Ry
|
|
xc contribution = -11.24692627 Ry
|
|
ewald contribution = 70.29800786 Ry
|
|
smearing contrib. (-TS) = 0.00033293 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00423148
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00014452
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00245311
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00245311
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00014452
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00423148
|
|
|
|
Total force = 0.006920 Total SCF correction = 0.000021
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 6
|
|
|
|
energy old = -29.2221527774 Ry
|
|
energy new = -29.2228323592 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0850572038 bohr
|
|
new conv_thr = 0.0000000423 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.499999999 0.499999999 -2.075508450
|
|
Al 0.000000000 0.000000000 -1.390020442
|
|
Al 0.499999999 0.499999999 -0.691185344
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.499999999 0.499999999 0.691185344
|
|
Al 0.000000000 0.000000000 1.390020442
|
|
Al 0.499999999 0.499999999 2.075508450
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
Check: negative starting charge= -0.000290
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000293
|
|
|
|
negative rho (up, down): 1.570E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
per-process dynamical memory: 5.6 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.7
|
|
|
|
negative rho (up, down): 8.853E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -29.22238223 Ry
|
|
Harris-Foulkes estimate = -29.22362887 Ry
|
|
estimated scf accuracy < 0.00262086 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.25E-05, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 8.193E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -29.21973765 Ry
|
|
Harris-Foulkes estimate = -29.22723798 Ry
|
|
estimated scf accuracy < 0.09487948 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.25E-05, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 5.909E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -29.22347707 Ry
|
|
Harris-Foulkes estimate = -29.22351832 Ry
|
|
estimated scf accuracy < 0.00023194 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-06, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 5.471E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -29.22350318 Ry
|
|
Harris-Foulkes estimate = -29.22350026 Ry
|
|
estimated scf accuracy < 0.00002947 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.40E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 2.275E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -29.22350641 Ry
|
|
Harris-Foulkes estimate = -29.22350567 Ry
|
|
estimated scf accuracy < 0.00000350 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.67E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -29.22350699 Ry
|
|
Harris-Foulkes estimate = -29.22350681 Ry
|
|
estimated scf accuracy < 0.00000038 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -29.22350704 Ry
|
|
Harris-Foulkes estimate = -29.22350704 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.59E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -29.22350705 Ry
|
|
Harris-Foulkes estimate = -29.22350707 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.84E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2926 -6.7463 -5.8969 -4.6821 -3.1862 -1.4371 0.5857 1.8672
|
|
4.5216 5.3002 5.7898 6.3339 6.5504 7.0740 7.5851
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9688 -4.4308 -3.5974 -2.4055 -0.9432 -0.4684 0.0285 0.8132
|
|
0.8591 2.0096 2.7832 3.4831 3.9577 5.1804 6.6596
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7026 -2.1771 -1.3601 -0.1906 1.1119 1.2391 1.5984 2.3515
|
|
2.5046 2.7207 3.3528 3.4591 3.9594 4.8573 5.0017
|
|
|
|
the Fermi energy is 3.4209 ev
|
|
|
|
! total energy = -29.22350706 Ry
|
|
Harris-Foulkes estimate = -29.22350706 Ry
|
|
estimated scf accuracy < 1.9E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -194.97086622 Ry
|
|
hartree contribution = 104.17135302 Ry
|
|
xc contribution = -11.26974960 Ry
|
|
ewald contribution = 72.84593142 Ry
|
|
smearing contrib. (-TS) = -0.00017569 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00209374
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00002575
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00117373
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00117373
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00002575
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00209374
|
|
|
|
Total force = 0.003395 Total SCF correction = 0.000065
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 7
|
|
|
|
energy old = -29.2228323592 Ry
|
|
energy new = -29.2235070621 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0830569010 bohr
|
|
new conv_thr = 0.0000000209 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.499999999 0.499999999 -2.059847088
|
|
Al 0.000000000 0.000000000 -1.379193823
|
|
Al 0.499999999 0.499999999 -0.685216254
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.499999999 0.499999999 0.685216254
|
|
Al 0.000000000 0.000000000 1.379193823
|
|
Al 0.499999999 0.499999999 2.059847088
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
Check: negative starting charge= -0.000293
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000290
|
|
|
|
negative rho (up, down): 1.579E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
per-process dynamical memory: 5.6 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.7
|
|
|
|
negative rho (up, down): 8.651E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -29.22275970 Ry
|
|
Harris-Foulkes estimate = -29.22380839 Ry
|
|
estimated scf accuracy < 0.00221944 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-05, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 8.004E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -29.22066716 Ry
|
|
Harris-Foulkes estimate = -29.22668188 Ry
|
|
estimated scf accuracy < 0.07401113 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 5.895E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -29.22367090 Ry
|
|
Harris-Foulkes estimate = -29.22371160 Ry
|
|
estimated scf accuracy < 0.00023410 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.11E-06, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 7.117E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -29.22369638 Ry
|
|
Harris-Foulkes estimate = -29.22369339 Ry
|
|
estimated scf accuracy < 0.00002741 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.31E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 2.758E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -29.22369930 Ry
|
|
Harris-Foulkes estimate = -29.22369867 Ry
|
|
estimated scf accuracy < 0.00000340 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -29.22369986 Ry
|
|
Harris-Foulkes estimate = -29.22369966 Ry
|
|
estimated scf accuracy < 0.00000035 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -29.22369991 Ry
|
|
Harris-Foulkes estimate = -29.22369991 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.75E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -29.22369993 Ry
|
|
Harris-Foulkes estimate = -29.22369994 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.01E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3667 -6.8032 -5.9448 -4.7108 -3.1935 -1.4254 0.6148 1.9002
|
|
4.5790 5.2216 5.7280 6.3697 6.4956 7.0197 7.6170
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0427 -4.4880 -3.6460 -2.4356 -0.9552 -0.5416 -0.0299 0.8103
|
|
0.8237 1.9780 2.8083 3.4756 3.9860 5.1899 6.7127
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7773 -2.2349 -1.4099 -0.2225 1.0353 1.2243 1.5381 2.2979
|
|
2.4299 2.6888 3.3368 3.4229 3.9145 4.8422 5.0288
|
|
|
|
the Fermi energy is 3.4144 ev
|
|
|
|
! total energy = -29.22369993 Ry
|
|
Harris-Foulkes estimate = -29.22369994 Ry
|
|
estimated scf accuracy < 2.0E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.88629239 Ry
|
|
hartree contribution = 106.61671832 Ry
|
|
xc contribution = -11.29231441 Ry
|
|
ewald contribution = 75.33911247 Ry
|
|
smearing contrib. (-TS) = -0.00092392 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00018621
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00009324
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00006933
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00006933
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00009324
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00018621
|
|
|
|
Total force = 0.000310 Total SCF correction = 0.000071
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
number of scf cycles = 9
|
|
number of bfgs steps = 8
|
|
|
|
energy old = -29.2235070621 Ry
|
|
energy new = -29.2236999342 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0081653536 bohr
|
|
new conv_thr = 0.0000000100 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.499999999 0.499999999 -2.061386762
|
|
Al 0.000000000 0.000000000 -1.380345948
|
|
Al 0.499999999 0.499999999 -0.685773110
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.499999999 0.499999999 0.685773110
|
|
Al 0.000000000 0.000000000 1.380345948
|
|
Al 0.499999999 0.499999999 2.061386762
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
Check: negative starting charge= -0.000290
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000292
|
|
|
|
negative rho (up, down): 4.237E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
per-process dynamical memory: 5.6 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 2.483E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -29.22369178 Ry
|
|
Harris-Foulkes estimate = -29.22370298 Ry
|
|
estimated scf accuracy < 0.00002369 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.584E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -29.22367015 Ry
|
|
Harris-Foulkes estimate = -29.22373261 Ry
|
|
estimated scf accuracy < 0.00074529 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-07, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -29.22370182 Ry
|
|
Harris-Foulkes estimate = -29.22370218 Ry
|
|
estimated scf accuracy < 0.00000309 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.47E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
total energy = -29.22370205 Ry
|
|
Harris-Foulkes estimate = -29.22370203 Ry
|
|
estimated scf accuracy < 0.00000040 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
total energy = -29.22370210 Ry
|
|
Harris-Foulkes estimate = -29.22370211 Ry
|
|
estimated scf accuracy < 0.00000031 Ry
|
|
|
|
iteration # 6 ecut= 12.00 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 4.0 secs
|
|
|
|
total energy = -29.22370211 Ry
|
|
Harris-Foulkes estimate = -29.22370211 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -29.22370211 Ry
|
|
Harris-Foulkes estimate = -29.22370211 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3592 -6.7975 -5.9405 -4.7082 -3.1926 -1.4266 0.6119 1.8969
|
|
4.5734 5.2295 5.7342 6.3663 6.5004 7.0251 7.6136
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0353 -4.4822 -3.6416 -2.4329 -0.9538 -0.5343 -0.0241 0.8147
|
|
0.8226 1.9808 2.8059 3.4765 3.9831 5.1889 6.7075
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7698 -2.2291 -1.4054 -0.2196 1.0430 1.2259 1.5442 2.3026
|
|
2.4374 2.6922 3.3382 3.4263 3.9185 4.8440 5.0261
|
|
|
|
the Fermi energy is 3.4149 ev
|
|
|
|
! total energy = -29.22370211 Ry
|
|
Harris-Foulkes estimate = -29.22370211 Ry
|
|
estimated scf accuracy < 6.7E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.39059205 Ry
|
|
hartree contribution = 106.37002365 Ry
|
|
xc contribution = -11.29008604 Ry
|
|
ewald contribution = 75.08780056 Ry
|
|
smearing contrib. (-TS) = -0.00084824 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00001472
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00000838
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000965
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00000965
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00000838
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00001472
|
|
|
|
Total force = 0.000028 Total SCF correction = 0.000039
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
bfgs converged in 10 scf cycles and 9 bfgs steps
|
|
(criteria: energy < 1.0E-04, force < 1.0E-03)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -29.2237021136 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.499999999 0.499999999 -2.061386762
|
|
Al 0.000000000 0.000000000 -1.380345948
|
|
Al 0.499999999 0.499999999 -0.685773110
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.499999999 0.499999999 0.685773110
|
|
Al 0.000000000 0.000000000 1.380345948
|
|
Al 0.499999999 0.499999999 2.061386762
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
|
|
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
electrons : 2.67s CPU 3.13s WALL ( 10 calls)
|
|
update_pot : 0.08s CPU 0.08s WALL ( 9 calls)
|
|
forces : 0.09s CPU 0.10s WALL ( 10 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.33s CPU 2.72s WALL ( 81 calls)
|
|
sum_band : 0.19s CPU 0.24s WALL ( 81 calls)
|
|
v_of_rho : 0.05s CPU 0.06s WALL ( 91 calls)
|
|
mix_rho : 0.04s CPU 0.04s WALL ( 81 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.03s CPU 0.04s WALL ( 519 calls)
|
|
cegterg : 2.27s CPU 2.64s WALL ( 243 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.06s CPU 1.28s WALL ( 858 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 612 calls)
|
|
cdiaghg : 0.51s CPU 0.57s WALL ( 828 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 1.05s CPU 1.26s WALL ( 858 calls)
|
|
h_psi:calbec : 0.21s CPU 0.25s WALL ( 858 calls)
|
|
vloc_psi : 0.71s CPU 0.84s WALL ( 858 calls)
|
|
add_vuspsi : 0.13s CPU 0.17s WALL ( 858 calls)
|
|
|
|
General routines
|
|
calbec : 0.24s CPU 0.29s WALL ( 978 calls)
|
|
fft : 0.03s CPU 0.02s WALL ( 383 calls)
|
|
fftw : 0.72s CPU 0.87s WALL ( 22027 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.28s CPU 0.43s WALL ( 22410 calls)
|
|
|
|
PWSCF : 3.71s CPU 4.23s WALL
|
|
|
|
|
|
This run was terminated on: 13:37:24 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|