mirror of https://gitlab.com/QEF/q-e.git
1580 lines
57 KiB
Plaintext
1580 lines
57 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:37:24
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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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Message from routine setup:
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Dynamics, you should have no symmetries
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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-07
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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 0.1 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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total energy = -29.22039537 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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iteration # 11 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.28E-09, avg # of iterations = 3.0
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total cpu time spent up to now is 0.5 secs
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total energy = -29.22039548 Ry
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Harris-Foulkes estimate = -29.22039554 Ry
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estimated scf accuracy < 0.00000018 Ry
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iteration # 12 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 8.46E-10, avg # of iterations = 1.7
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total cpu time spent up to now is 0.5 secs
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total energy = -29.22039551 Ry
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Harris-Foulkes estimate = -29.22039552 Ry
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estimated scf accuracy < 0.00000011 Ry
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iteration # 13 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.13E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.5 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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-7.1038 -6.5852 -5.7336 -4.5885 -3.1750 -1.4735 0.4984 1.7741
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4.3555 5.4997 5.9654 6.2094 6.7378 7.2078 7.4990
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.7803 -4.2692 -3.4323 -2.3078 -0.9226 -0.2799 0.1940 0.7804
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1.0260 2.1129 2.7059 3.4972 3.8790 5.1468 6.5022
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.5127 -2.0133 -1.1914 -0.0879 1.2682 1.3069 1.7692 2.5337
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2.6953 2.7858 3.4208 3.5757 4.1104 4.8843 4.9218
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the Fermi energy is 3.4453 ev
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! total energy = -29.22039551 Ry
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Harris-Foulkes estimate = -29.22039551 Ry
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estimated scf accuracy < 7.6E-10 Ry
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convergence has been achieved in 13 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 0.01016600
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00365279
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atom 3 type 1 force = 0.00000000 0.00000000 0.00508557
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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 -0.00508557
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atom 6 type 1 force = 0.00000000 0.00000000 0.00365279
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atom 7 type 1 force = 0.00000000 0.00000000 -0.01016600
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Total force = 0.016885 Total SCF correction = 0.000045
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Damped Dynamics Calculation
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Entering Dynamics: iteration = 1
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ATOMIC_POSITIONS (alat)
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Al 0.500000000 0.500000000 -2.119427149
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Al 0.000000000 0.000000000 -1.414893129
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Al 0.500000000 0.500000000 -0.706160096
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.706160096
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Al 0.000000000 0.000000000 1.414893129
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Al 0.500000000 0.500000000 2.119427149
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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= -0.000279
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negative rho (up, down): 6.582E-07 0.000E+00
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total cpu time spent up to now is 0.6 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): 7.839E-08 0.000E+00
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total cpu time spent up to now is 0.7 secs
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total energy = -29.22065610 Ry
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Harris-Foulkes estimate = -29.22066759 Ry
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estimated scf accuracy < 0.00002760 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 = 1.31E-07, avg # of iterations = 3.0
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negative rho (up, down): 4.933E-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 = -29.22064768 Ry
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Harris-Foulkes estimate = -29.22066956 Ry
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estimated scf accuracy < 0.00019692 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 = 1.31E-07, avg # of iterations = 2.3
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negative rho (up, down): 1.260E-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 = -29.22065968 Ry
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Harris-Foulkes estimate = -29.22066406 Ry
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estimated scf accuracy < 0.00005400 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 = 1.31E-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 = -29.22066176 Ry
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Harris-Foulkes estimate = -29.22066204 Ry
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estimated scf accuracy < 0.00000131 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 = 6.23E-09, 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 = -29.22066194 Ry
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Harris-Foulkes estimate = -29.22066192 Ry
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estimated scf accuracy < 0.00000017 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 = 7.91E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 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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-7.1085 -6.5895 -5.7478 -4.5955 -3.1719 -1.4716 0.5023 1.7780
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4.3607 5.4948 5.9609 6.2151 6.7212 7.2055 7.5018
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.7850 -4.2735 -3.4465 -2.3150 -0.9198 -0.2846 0.1896 0.7822
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1.0115 2.1053 2.7097 3.4998 3.8819 5.1491 6.5073
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.5174 -2.0176 -1.2059 -0.0953 1.2706 1.3021 1.7648 2.5178
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2.6906 2.7853 3.4186 3.5671 4.0977 4.8886 4.9252
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the Fermi energy is 3.4449 ev
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! total energy = -29.22066196 Ry
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Harris-Foulkes estimate = -29.22066195 Ry
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estimated scf accuracy < 0.00000002 Ry
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convergence has been achieved in 6 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 0.00939800
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00254965
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atom 3 type 1 force = 0.00000000 0.00000000 0.00438781
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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 -0.00438781
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atom 6 type 1 force = 0.00000000 0.00000000 0.00254965
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atom 7 type 1 force = 0.00000000 0.00000000 -0.00939800
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Total force = 0.015105 Total SCF correction = 0.000133
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Entering Dynamics: iteration = 2
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<vel(dt)|acc(dt)> = 0.99739821
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ATOMIC_POSITIONS (alat)
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Al 0.500000000 0.500000000 -2.100739764
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Al 0.000000000 0.000000000 -1.420014575
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Al 0.500000000 0.500000000 -0.697415620
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.697415620
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Al 0.000000000 0.000000000 1.420014575
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Al 0.500000000 0.500000000 2.100739764
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Writing output data file Al.save
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first order wave-functions extrapolation
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Check: negative starting charge= -0.000279
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first order charge density extrapolation
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Check: negative starting charge= -0.000286
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negative rho (up, down): 1.584E-04 0.000E+00
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total cpu time spent up to now is 1.0 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 = 7.3
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negative rho (up, down): 8.817E-05 0.000E+00
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total cpu time spent up to now is 1.1 secs
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total energy = -29.22150409 Ry
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Harris-Foulkes estimate = -29.22212906 Ry
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estimated scf accuracy < 0.00155724 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 = 7.42E-06, avg # of iterations = 2.3
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negative rho (up, down): 6.464E-05 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -29.22145075 Ry
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Harris-Foulkes estimate = -29.22179382 Ry
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estimated scf accuracy < 0.00117169 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 = 5.58E-06, avg # of iterations = 3.0
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negative rho (up, down): 4.275E-05 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -29.22127608 Ry
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Harris-Foulkes estimate = -29.22220940 Ry
|
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estimated scf accuracy < 0.01218157 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.58E-06, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 2.303E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -29.22173483 Ry
|
|
Harris-Foulkes estimate = -29.22174240 Ry
|
|
estimated scf accuracy < 0.00004064 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.94E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.204E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -29.22173994 Ry
|
|
Harris-Foulkes estimate = -29.22174111 Ry
|
|
estimated scf accuracy < 0.00001552 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.39E-08, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 1.325E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -29.22174207 Ry
|
|
Harris-Foulkes estimate = -29.22174144 Ry
|
|
estimated scf accuracy < 0.00000080 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.83E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -29.22174224 Ry
|
|
Harris-Foulkes estimate = -29.22174225 Ry
|
|
estimated scf accuracy < 0.00000034 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1611 -6.6426 -5.8834 -4.6585 -3.1439 -1.4537 0.5398 1.8188
|
|
4.4119 5.4383 5.8995 6.2639 6.5621 7.1730 7.5210
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8376 -4.3268 -3.5827 -2.3797 -0.8953 -0.3375 0.1347 0.7981
|
|
0.8725 2.0366 2.7464 3.5232 3.9117 5.1713 6.5566
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5704 -2.0716 -1.3444 -0.1625 1.2469 1.2919 1.7061 2.3652
|
|
2.6379 2.7728 3.3932 3.4896 3.9762 4.9274 4.9591
|
|
|
|
the Fermi energy is 3.4407 ev
|
|
|
|
! total energy = -29.22174226 Ry
|
|
Harris-Foulkes estimate = -29.22174230 Ry
|
|
estimated scf accuracy < 0.00000005 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 0.00138168
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00796313
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00167337
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00167337
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00796313
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00138168
|
|
|
|
Total force = 0.011672 Total SCF correction = 0.000314
|
|
|
|
Entering Dynamics: iteration = 3
|
|
|
|
<vel(dt)|acc(dt)> = -0.77266824
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.101702419
|
|
Al 0.000000000 0.000000000 -1.418435876
|
|
Al 0.500000000 0.500000000 -0.698225777
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.698225777
|
|
Al 0.000000000 0.000000000 1.418435876
|
|
Al 0.500000000 0.500000000 2.101702419
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
|
|
second order wave-functions extrapolation
|
|
Check: negative starting charge= -0.000286
|
|
second order charge density extrapolation
|
|
Check: negative starting charge= -0.000288
|
|
|
|
negative rho (up, down): 1.309E-07 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 = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.35E-08, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -29.22185123 Ry
|
|
Harris-Foulkes estimate = -29.22185664 Ry
|
|
estimated scf accuracy < 0.00001161 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.53E-08, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -29.22183915 Ry
|
|
Harris-Foulkes estimate = -29.22187307 Ry
|
|
estimated scf accuracy < 0.00043974 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.53E-08, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -29.22185604 Ry
|
|
Harris-Foulkes estimate = -29.22185618 Ry
|
|
estimated scf accuracy < 0.00000093 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -29.22185618 Ry
|
|
Harris-Foulkes estimate = -29.22185615 Ry
|
|
estimated scf accuracy < 0.00000019 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.20E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1595 -6.6403 -5.8695 -4.6529 -3.1485 -1.4545 0.5379 1.8164
|
|
4.4110 5.4403 5.9028 6.2625 6.5788 7.1740 7.5217
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8360 -4.3245 -3.5687 -2.3741 -0.8996 -0.3358 0.1372 0.7975
|
|
0.8869 2.0425 2.7443 3.5192 3.9103 5.1698 6.5557
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5687 -2.0692 -1.3302 -0.1567 1.2488 1.2877 1.7091 2.3810
|
|
2.6394 2.7731 3.3943 3.4963 3.9885 4.9205 4.9574
|
|
|
|
the Fermi energy is 3.4405 ev
|
|
|
|
! total energy = -29.22185621 Ry
|
|
Harris-Foulkes estimate = -29.22185619 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00227666
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00656760
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00088684
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00088684
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00656760
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00227666
|
|
|
|
Total force = 0.009910 Total SCF correction = 0.000069
|
|
|
|
Entering Dynamics: iteration = 4
|
|
|
|
<vel(dt)|acc(dt)> = 0.67943588
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.099419131
|
|
Al 0.000000000 0.000000000 -1.410226469
|
|
Al 0.500000000 0.500000000 -0.699538048
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.699538048
|
|
Al 0.000000000 0.000000000 1.410226469
|
|
Al 0.500000000 0.500000000 2.099419131
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
|
|
second order wave-functions extrapolation
|
|
Check: negative starting charge= -0.000288
|
|
second order charge density extrapolation
|
|
Check: negative starting charge= -0.000291
|
|
|
|
negative rho (up, down): 3.852E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.8 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): 7.680E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -29.22225547 Ry
|
|
Harris-Foulkes estimate = -29.22233273 Ry
|
|
estimated scf accuracy < 0.00015848 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.55E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 5.784E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -29.22213595 Ry
|
|
Harris-Foulkes estimate = -29.22247829 Ry
|
|
estimated scf accuracy < 0.00392178 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.55E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.622E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -29.22231163 Ry
|
|
Harris-Foulkes estimate = -29.22232838 Ry
|
|
estimated scf accuracy < 0.00013647 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.50E-07, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.711E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -29.22231935 Ry
|
|
Harris-Foulkes estimate = -29.22231932 Ry
|
|
estimated scf accuracy < 0.00000074 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.50E-09, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -29.22231981 Ry
|
|
Harris-Foulkes estimate = -29.22231971 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.74E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -29.22231982 Ry
|
|
Harris-Foulkes estimate = -29.22231982 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.74E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1774 -6.6573 -5.8426 -4.6454 -3.1667 -1.4536 0.5415 1.8191
|
|
4.4268 5.4220 5.8861 6.2711 6.6115 7.1604 7.5316
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8539 -4.3415 -3.5421 -2.3667 -0.9181 -0.3537 0.1200 0.7984
|
|
0.9145 2.0504 2.7456 3.5025 3.9151 5.1682 6.5704
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5867 -2.0865 -1.3032 -0.1493 1.2309 1.2687 1.6924 2.4118
|
|
2.6209 2.7644 3.3862 3.5053 4.0114 4.8924 4.9605
|
|
|
|
the Fermi energy is 3.4351 ev
|
|
|
|
! total energy = -29.22231973 Ry
|
|
Harris-Foulkes estimate = -29.22231982 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00418208
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00234567
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00159073
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00159073
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00234567
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00418208
|
|
|
|
Total force = 0.007145 Total SCF correction = 0.000562
|
|
|
|
Entering Dynamics: iteration = 5
|
|
|
|
<vel(dt)|acc(dt)> = 0.88518425
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.085081478
|
|
Al 0.000000000 0.000000000 -1.393410080
|
|
Al 0.500000000 0.500000000 -0.698157673
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.698157673
|
|
Al 0.000000000 0.000000000 1.393410080
|
|
Al 0.500000000 0.500000000 2.085081478
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
|
|
second order wave-functions extrapolation
|
|
Check: negative starting charge= -0.000291
|
|
second order charge density extrapolation
|
|
Check: negative starting charge= -0.000294
|
|
|
|
negative rho (up, down): 1.268E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.1 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): 6.134E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -29.22276763 Ry
|
|
Harris-Foulkes estimate = -29.22303613 Ry
|
|
estimated scf accuracy < 0.00054409 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.59E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 5.495E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -29.22229329 Ry
|
|
Harris-Foulkes estimate = -29.22366163 Ry
|
|
estimated scf accuracy < 0.01651266 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.59E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 3.627E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -29.22298404 Ry
|
|
Harris-Foulkes estimate = -29.22301655 Ry
|
|
estimated scf accuracy < 0.00021308 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 6.140E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -29.22299945 Ry
|
|
Harris-Foulkes estimate = -29.22299920 Ry
|
|
estimated scf accuracy < 0.00000064 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.04E-09, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 2.539E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -29.22299999 Ry
|
|
Harris-Foulkes estimate = -29.22300007 Ry
|
|
estimated scf accuracy < 0.00000067 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.04E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -29.22300020 Ry
|
|
Harris-Foulkes estimate = -29.22300012 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 = 1.3
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2482 -6.7259 -5.8458 -4.6561 -3.1933 -1.4419 0.5680 1.8476
|
|
4.4875 5.3472 5.8118 6.3094 6.6098 7.1090 7.5653
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9244 -4.4102 -3.5460 -2.3785 -0.9473 -0.4248 0.0497 0.8090
|
|
0.9112 2.0378 2.7662 3.4777 3.9429 5.1759 6.6269
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6579 -2.1563 -1.3077 -0.1624 1.1579 1.2368 1.6199 2.4087
|
|
2.5487 2.7323 3.3590 3.4915 4.0056 4.8483 4.9846
|
|
|
|
the Fermi energy is 3.4227 ev
|
|
|
|
! total energy = -29.22300021 Ry
|
|
Harris-Foulkes estimate = -29.22300022 Ry
|
|
estimated scf accuracy < 6.3E-09 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00447458
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00274707
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00478395
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00478395
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00274707
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00447458
|
|
|
|
Total force = 0.010045 Total SCF correction = 0.000108
|
|
|
|
Entering Dynamics: iteration = 6
|
|
|
|
<vel(dt)|acc(dt)> = 0.93300112
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.054631279
|
|
Al 0.000000000 0.000000000 -1.375313700
|
|
Al 0.500000000 0.500000000 -0.689627639
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.689627639
|
|
Al 0.000000000 0.000000000 1.375313700
|
|
Al 0.500000000 0.500000000 2.054631279
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
|
|
second order wave-functions extrapolation
|
|
Check: negative starting charge= -0.000294
|
|
second order charge density extrapolation
|
|
Check: negative starting charge= -0.000289
|
|
|
|
negative rho (up, down): 1.618E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.5 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 = 4.0
|
|
|
|
negative rho (up, down): 9.207E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -29.22294331 Ry
|
|
Harris-Foulkes estimate = -29.22357848 Ry
|
|
estimated scf accuracy < 0.00128661 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.13E-06, avg # of iterations = 6.3
|
|
|
|
negative rho (up, down): 8.585E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -29.22163042 Ry
|
|
Harris-Foulkes estimate = -29.22551775 Ry
|
|
estimated scf accuracy < 0.04811637 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.13E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 1.729E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -29.22353200 Ry
|
|
Harris-Foulkes estimate = -29.22352855 Ry
|
|
estimated scf accuracy < 0.00000334 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-08, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 3.597E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -29.22353362 Ry
|
|
Harris-Foulkes estimate = -29.22353278 Ry
|
|
estimated scf accuracy < 0.00000040 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.89E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 6.090E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -29.22353414 Ry
|
|
Harris-Foulkes estimate = -29.22353369 Ry
|
|
estimated scf accuracy < 0.00000027 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3784 -6.8458 -5.9431 -4.7137 -3.2074 -1.4162 0.6261 1.9126
|
|
4.5952 5.2094 5.6808 6.3751 6.4982 7.0170 7.6278
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0543 -4.5306 -3.6446 -2.4389 -0.9687 -0.5548 -0.0732 0.8119
|
|
0.8324 1.9739 2.8156 3.4635 3.9990 5.1989 6.7266
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7889 -2.2781 -1.4089 -0.2262 1.0233 1.2093 1.4926 2.2997
|
|
2.4162 2.6665 3.3261 3.4191 3.9146 4.8183 5.0402
|
|
|
|
the Fermi energy is 3.4092 ev
|
|
|
|
! total energy = -29.22353424 Ry
|
|
Harris-Foulkes estimate = -29.22353415 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00084570
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00214126
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00402291
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00402291
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00214126
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00084570
|
|
|
|
Total force = 0.006555 Total SCF correction = 0.000181
|
|
|
|
Entering Dynamics: iteration = 7
|
|
|
|
<vel(dt)|acc(dt)> = -0.93277990
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.061012027
|
|
Al 0.000000000 0.000000000 -1.382482414
|
|
Al 0.500000000 0.500000000 -0.689892637
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.689892637
|
|
Al 0.000000000 0.000000000 1.382482414
|
|
Al 0.500000000 0.500000000 2.061012027
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
|
|
second order wave-functions extrapolation
|
|
Message from extrapolate_wfcs:
|
|
the matrix <psi(t-dt)|psi(t)> has 1 small (< 0.1) eigenvalues
|
|
Check: negative starting charge= -0.000289
|
|
second order charge density extrapolation
|
|
Check: negative starting charge= -0.000296
|
|
|
|
negative rho (up, down): 2.629E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.9 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 = 2.7
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.88E-08, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 1.228E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -29.22363863 Ry
|
|
Harris-Foulkes estimate = -29.22364555 Ry
|
|
estimated scf accuracy < 0.00001668 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.94E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.124E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -29.22362248 Ry
|
|
Harris-Foulkes estimate = -29.22366955 Ry
|
|
estimated scf accuracy < 0.00058606 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.94E-08, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 6.624E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -29.22364633 Ry
|
|
Harris-Foulkes estimate = -29.22364598 Ry
|
|
estimated scf accuracy < 0.00000070 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.35E-09, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 8.605E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -29.22364693 Ry
|
|
Harris-Foulkes estimate = -29.22364642 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.12E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3462 -6.8122 -5.9405 -4.7083 -3.1959 -1.4218 0.6146 1.8992
|
|
4.5707 5.2436 5.7174 6.3637 6.5003 7.0395 7.6346
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0223 -4.4969 -3.6416 -2.4330 -0.9557 -0.5225 -0.0390 0.8146
|
|
0.8272 1.9802 2.8073 3.4739 3.9860 5.1951 6.7045
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7566 -2.2440 -1.4055 -0.2196 1.0566 1.2236 1.5282 2.3025
|
|
2.4493 2.6869 3.3342 3.4259 3.9186 4.8383 5.0275
|
|
|
|
the Fermi energy is 3.4136 ev
|
|
|
|
! total energy = -29.22364719 Ry
|
|
Harris-Foulkes estimate = -29.22364695 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00082738
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00041022
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00220658
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00220658
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00041022
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00082738
|
|
|
|
Total force = 0.003383 Total SCF correction = 0.000066
|
|
|
|
Entering Dynamics: iteration = 8
|
|
|
|
<vel(dt)|acc(dt)> = 0.50182525
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.062799587
|
|
Al 0.000000000 0.000000000 -1.384748472
|
|
Al 0.500000000 0.500000000 -0.685231070
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.685231070
|
|
Al 0.000000000 0.000000000 1.384748472
|
|
Al 0.500000000 0.500000000 2.062799587
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
|
|
second order wave-functions extrapolation
|
|
Message from extrapolate_wfcs:
|
|
the matrix <psi(t-dt)|psi(t)> has 1 small (< 0.1) eigenvalues
|
|
Check: negative starting charge= -0.000296
|
|
second order charge density extrapolation
|
|
Check: negative starting charge= -0.000294
|
|
|
|
negative rho (up, down): 5.227E-06 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): 2.053E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -29.22351475 Ry
|
|
Harris-Foulkes estimate = -29.22367163 Ry
|
|
estimated scf accuracy < 0.00032388 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-06, avg # of iterations = 6.0
|
|
|
|
negative rho (up, down): 1.780E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -29.22328818 Ry
|
|
Harris-Foulkes estimate = -29.22396323 Ry
|
|
estimated scf accuracy < 0.00749829 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-06, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 1.125E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -29.22363215 Ry
|
|
Harris-Foulkes estimate = -29.22366141 Ry
|
|
estimated scf accuracy < 0.00021833 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-06, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -29.22364601 Ry
|
|
Harris-Foulkes estimate = -29.22364582 Ry
|
|
estimated scf accuracy < 0.00000149 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.12E-09, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -29.22364658 Ry
|
|
Harris-Foulkes estimate = -29.22364673 Ry
|
|
estimated scf accuracy < 0.00000234 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.12E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -29.22364651 Ry
|
|
Harris-Foulkes estimate = -29.22364661 Ry
|
|
estimated scf accuracy < 0.00000072 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.43E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3478 -6.7866 -5.9533 -4.7120 -3.1839 -1.4275 0.6099 1.8945
|
|
4.5651 5.2415 5.7456 6.3630 6.4847 7.0333 7.5881
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0239 -4.4713 -3.6543 -2.4366 -0.9448 -0.5229 -0.0131 0.8016
|
|
0.8217 1.9768 2.8053 3.4842 3.9798 5.1896 6.7002
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7583 -2.2180 -1.4182 -0.2233 1.0546 1.2352 1.5554 2.2880
|
|
2.4492 2.6991 3.3414 3.4215 3.9079 4.8581 5.0244
|
|
|
|
the Fermi energy is 3.4170 ev
|
|
|
|
! total energy = -29.22364653 Ry
|
|
Harris-Foulkes estimate = -29.22364659 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00095710
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00251479
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00150348
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00150348
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00251479
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00095710
|
|
|
|
Total force = 0.004359 Total SCF correction = 0.000447
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
Entering Dynamics: iteration = 9
|
|
|
|
<vel(dt)|acc(dt)> = -0.66324010
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.061688086
|
|
Al 0.000000000 0.000000000 -1.380935320
|
|
Al 0.500000000 0.500000000 -0.686127493
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.686127493
|
|
Al 0.000000000 0.000000000 1.380935320
|
|
Al 0.500000000 0.500000000 2.061688086
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
|
|
second order wave-functions extrapolation
|
|
Check: negative starting charge= -0.000294
|
|
second order charge density extrapolation
|
|
Check: negative starting charge= -0.000292
|
|
|
|
negative rho (up, down): 3.805E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.7 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 = 6.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.92E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 1.209E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -29.22369856 Ry
|
|
Harris-Foulkes estimate = -29.22370496 Ry
|
|
estimated scf accuracy < 0.00001549 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.37E-08, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 7.367E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -29.22369757 Ry
|
|
Harris-Foulkes estimate = -29.22370278 Ry
|
|
estimated scf accuracy < 0.00002290 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.37E-08, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 3.376E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -29.22369785 Ry
|
|
Harris-Foulkes estimate = -29.22370470 Ry
|
|
estimated scf accuracy < 0.00007904 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.37E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -29.22370132 Ry
|
|
Harris-Foulkes estimate = -29.22370157 Ry
|
|
estimated scf accuracy < 0.00000148 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.03E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3571 -6.7977 -5.9413 -4.7087 -3.1931 -1.4273 0.6109 1.8958
|
|
4.5712 5.2319 5.7339 6.3649 6.4995 7.0269 7.5785
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0331 -4.4824 -3.6424 -2.4333 -0.9541 -0.5323 -0.0243 0.8139
|
|
0.8219 1.9804 2.8049 3.4760 3.9820 5.1885 6.7054
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7676 -2.2293 -1.4062 -0.2200 1.0453 1.2257 1.5440 2.3018
|
|
2.4395 2.6920 3.3376 3.4258 3.9178 4.8438 5.0250
|
|
|
|
the Fermi energy is 3.4143 ev
|
|
|
|
! total energy = -29.22370146 Ry
|
|
Harris-Foulkes estimate = -29.22370145 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00006159
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00017660
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00009347
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00009347
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00017660
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00006159
|
|
|
|
Total force = 0.000296 Total SCF correction = 0.000052
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
Damped Dynamics: convergence achieved in 9 steps
|
|
|
|
End of damped dynamics calculation
|
|
|
|
Final energy = -29.2237014600 Ry
|
|
|
|
Begin final coordinates
|
|
new unit-cell volume = 1193.24211 a.u.^3 ( 176.82024 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 5.30330000)
|
|
1.000000000 0.000000000 0.000000000
|
|
0.000000000 1.000000000 0.000000000
|
|
0.000000000 0.000000000 8.000000000
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.061688086
|
|
Al 0.000000000 0.000000000 -1.380935320
|
|
Al 0.500000000 0.500000000 -0.686127493
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.686127493
|
|
Al 0.000000000 0.000000000 1.380935320
|
|
Al 0.500000000 0.500000000 2.061688086
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file Al.save
|
|
|
|
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
electrons : 2.44s CPU 2.81s WALL ( 10 calls)
|
|
update_pot : 0.18s CPU 0.21s WALL ( 9 calls)
|
|
forces : 0.10s 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 : 2.16s CPU 2.48s WALL ( 72 calls)
|
|
sum_band : 0.17s CPU 0.20s WALL ( 72 calls)
|
|
v_of_rho : 0.05s CPU 0.05s WALL ( 79 calls)
|
|
mix_rho : 0.03s CPU 0.03s WALL ( 72 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.04s WALL ( 465 calls)
|
|
cegterg : 2.08s CPU 2.40s WALL ( 216 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.96s CPU 1.11s WALL ( 809 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 590 calls)
|
|
cdiaghg : 0.55s CPU 0.58s WALL ( 770 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.96s CPU 1.10s WALL ( 809 calls)
|
|
h_psi:calbec : 0.18s CPU 0.22s WALL ( 809 calls)
|
|
vloc_psi : 0.62s CPU 0.72s WALL ( 809 calls)
|
|
add_vuspsi : 0.16s CPU 0.16s WALL ( 809 calls)
|
|
|
|
General routines
|
|
calbec : 0.23s CPU 0.27s WALL ( 953 calls)
|
|
fft : 0.00s CPU 0.02s WALL ( 341 calls)
|
|
fftw : 0.64s CPU 0.73s WALL ( 19706 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 99 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.29s CPU 0.34s WALL ( 20047 calls)
|
|
|
|
PWSCF : 3.58s CPU 4.02s WALL
|
|
|
|
|
|
This run was terminated on: 13:37:28 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|