mirror of https://gitlab.com/QEF/q-e.git
2015 lines
71 KiB
Plaintext
2015 lines
71 KiB
Plaintext
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Program PWSCF v.3.2cvs starts ...
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Today is 4Sep2007 at 22:11: 0
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
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bravais-lattice index = 6
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lattice parameter (a_0) = 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 (1100)
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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 a_0)
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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/a_0)
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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 Al.vbc.UPF
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Pseudo is Norm-conserving, Zval = 3.0
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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)
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Cartesian axes
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site n. atom positions (a_0 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 gaussian broad. (Ry)= 0.0500 ngauss = 1
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cart. coord. in units 2pi/a_0
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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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G cutoff = 34.1959 ( 6689 G-vectors) FFT grid: ( 12, 12, 96)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.20 Mb ( 860, 15)
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NL pseudopotentials 0.37 Mb ( 860, 28)
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Each V/rho on FFT grid 0.21 Mb ( 13824)
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Each G-vector array 0.05 Mb ( 6689)
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G-vector shells 0.00 Mb ( 351)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.79 Mb ( 860, 60)
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Each subspace H/S matrix 0.05 Mb ( 60, 60)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 28, 15)
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Arrays for rho mixing 1.69 Mb ( 13824, 8)
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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): 0.276E-03 0.000E+00
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Starting wfc are 63 atomic wfcs
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total cpu time spent up to now is 0.55 secs
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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 = 2.0
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negative rho (up, down): 0.186E-03 0.000E+00
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total cpu time spent up to now is 0.85 secs
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total energy = -28.81800044 Ry
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Harris-Foulkes estimate = -29.29242665 Ry
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estimated scf accuracy < 0.99707290 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 = 4.75E-03, avg # of iterations = 4.3
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total cpu time spent up to now is 1.36 secs
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total energy = -27.55975725 Ry
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Harris-Foulkes estimate = -30.64244044 Ry
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estimated scf accuracy < 42.47180210 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 = 4.75E-03, avg # of iterations = 3.7
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total cpu time spent up to now is 1.81 secs
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total energy = -29.21236680 Ry
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Harris-Foulkes estimate = -29.23827251 Ry
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estimated scf accuracy < 0.25038981 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 = 1.19E-03, avg # of iterations = 2.3
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total cpu time spent up to now is 2.10 secs
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total energy = -29.21649581 Ry
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Harris-Foulkes estimate = -29.22410750 Ry
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estimated scf accuracy < 0.04585932 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 = 2.18E-04, avg # of iterations = 2.7
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total cpu time spent up to now is 2.39 secs
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total energy = -29.21973500 Ry
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Harris-Foulkes estimate = -29.22006263 Ry
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estimated scf accuracy < 0.00336979 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 = 1.60E-05, avg # of iterations = 4.7
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total cpu time spent up to now is 2.79 secs
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total energy = -29.21993710 Ry
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Harris-Foulkes estimate = -29.21994846 Ry
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estimated scf accuracy < 0.00071042 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 = 3.38E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 3.08 secs
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total energy = -29.21995305 Ry
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Harris-Foulkes estimate = -29.21996870 Ry
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estimated scf accuracy < 0.00004258 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 = 2.03E-07, avg # of iterations = 2.7
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total cpu time spent up to now is 3.42 secs
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total energy = -29.21995565 Ry
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Harris-Foulkes estimate = -29.21996337 Ry
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estimated scf accuracy < 0.00004475 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 = 2.03E-07, avg # of iterations = 2.3
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total cpu time spent up to now is 3.71 secs
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total energy = -29.21995946 Ry
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Harris-Foulkes estimate = -29.21996144 Ry
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estimated scf accuracy < 0.00000791 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 = 3.77E-08, avg # of iterations = 1.7
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total cpu time spent up to now is 3.98 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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-7.0790 -6.5548 -5.7171 -4.5664 -3.1473 -1.4539 0.5128 1.7883
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4.3696 5.5244 5.9957 6.2180 6.7549 7.2249 7.4957
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.7555 -4.2388 -3.4158 -2.2857 -0.8948 -0.2551 0.2241 0.8003
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1.0426 2.1352 2.7199 3.5255 3.8932 5.1676 6.5171
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.4879 -1.9828 -1.1748 -0.0657 1.2960 1.3317 1.7996 2.5507
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2.7201 2.8085 3.4483 3.5987 4.1264 4.9118 4.9355
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the Fermi energy is 3.4731 ev
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! total energy = -29.21996018 Ry
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Harris-Foulkes estimate = -29.21996051 Ry
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estimated scf accuracy < 0.00000043 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -182.00588641 Ry
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hartree contribution = 97.74163219 Ry
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xc contribution = -11.20672435 Ry
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ewald contribution = 66.25386160 Ry
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smearing contrib. (-TS) = -0.00284321 Ry
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convergence has been achieved in 10 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.01010485
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00112292
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atom 3 type 1 force = 0.00000000 0.00000000 0.00257324
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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 -0.00257324
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atom 6 type 1 force = 0.00000000 0.00000000 0.00112292
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atom 7 type 1 force = 0.00000000 0.00000000 -0.01010485
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Total force = 0.014832 Total SCF correction = 0.000908
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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 = -29.2199601767 Ry
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new trust radius = 0.5000000000 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 -2.057086571
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Al 0.000000000 0.000000000 -1.421351051
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Al 0.500000000 0.500000000 -0.690749715
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.690749715
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Al 0.000000000 0.000000000 1.421351051
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Al 0.500000000 0.500000000 2.057086571
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Writing output data file pwscf.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= -0.000305
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negative rho (up, down): 0.140E-02 0.000E+00
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total cpu time spent up to now is 4.12 secs
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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 = 11.0
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negative rho (up, down): 0.765E-03 0.000E+00
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total cpu time spent up to now is 5.07 secs
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total energy = -29.21369835 Ry
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Harris-Foulkes estimate = -29.22047306 Ry
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estimated scf accuracy < 0.01694987 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 = 8.07E-05, avg # of iterations = 2.7
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negative rho (up, down): 0.559E-03 0.000E+00
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total cpu time spent up to now is 5.40 secs
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total energy = -29.21396120 Ry
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Harris-Foulkes estimate = -29.21716231 Ry
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estimated scf accuracy < 0.01057537 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 = 5.04E-05, avg # of iterations = 3.3
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negative rho (up, down): 0.431E-03 0.000E+00
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total cpu time spent up to now is 5.74 secs
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total energy = -29.21219326 Ry
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Harris-Foulkes estimate = -29.22042942 Ry
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estimated scf accuracy < 0.10034709 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 = 5.04E-05, avg # of iterations = 2.7
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negative rho (up, down): 0.278E-03 0.000E+00
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total cpu time spent up to now is 6.06 secs
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total energy = -29.21635983 Ry
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Harris-Foulkes estimate = -29.21661492 Ry
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estimated scf accuracy < 0.00157492 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 = 7.50E-06, avg # of iterations = 1.7
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negative rho (up, down): 0.506E-04 0.000E+00
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total cpu time spent up to now is 6.34 secs
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total energy = -29.21649737 Ry
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Harris-Foulkes estimate = -29.21649620 Ry
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estimated scf accuracy < 0.00014654 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 = 6.98E-07, avg # of iterations = 3.3
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negative rho (up, down): 0.498E-05 0.000E+00
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total cpu time spent up to now is 6.65 secs
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total energy = -29.21651792 Ry
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Harris-Foulkes estimate = -29.21651291 Ry
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estimated scf accuracy < 0.00001224 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 = 5.83E-08, avg # of iterations = 2.3
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negative rho (up, down): 0.127E-07 0.000E+00
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total cpu time spent up to now is 6.95 secs
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total energy = -29.21652020 Ry
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Harris-Foulkes estimate = -29.21651972 Ry
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estimated scf accuracy < 0.00000245 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 = 1.17E-08, avg # of iterations = 1.3
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total cpu time spent up to now is 7.22 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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-7.2616 -6.8126 -6.1032 -4.7346 -3.0946 -1.3829 0.6504 1.9425
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4.5518 5.3226 5.6887 6.2958 6.3518 7.1137 7.5324
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.9382 -4.4979 -3.8042 -2.4593 -0.8534 -0.4430 -0.0460 0.6468
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0.8647 1.9498 2.8499 3.5675 4.0162 5.2509 6.6859
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.6727 -2.2468 -1.5716 -0.2466 1.1359 1.3246 1.5069 2.1104
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2.5324 2.7087 3.3560 3.3909 3.7816 4.9803 5.0434
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the Fermi energy is 3.4326 ev
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! total energy = -29.21652045 Ry
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Harris-Foulkes estimate = -29.21652048 Ry
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estimated scf accuracy < 0.00000014 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -194.42311487 Ry
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hartree contribution = 103.89820915 Ry
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xc contribution = -11.30254024 Ry
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ewald contribution = 72.61641525 Ry
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smearing contrib. (-TS) = -0.00548974 Ry
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convergence has been achieved in 8 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 -0.01837281
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atom 2 type 1 force = 0.00000000 0.00000000 0.02891919
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atom 3 type 1 force = 0.00000000 0.00000000 -0.00768632
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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 0.00768632
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atom 6 type 1 force = 0.00000000 0.00000000 -0.02891919
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atom 7 type 1 force = 0.00000000 0.00000000 0.01837281
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Total force = 0.049658 Total SCF correction = 0.000202
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -29.2199601767 Ry
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energy new = -29.2165204483 Ry
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CASE: energy_new > energy_old
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new trust radius = 0.2029358441 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 -2.095249470
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Al 0.000000000 0.000000000 -1.417110133
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Al 0.500000000 0.500000000 -0.700468041
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.700468041
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Al 0.000000000 0.000000000 1.417110133
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Al 0.500000000 0.500000000 2.095249470
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Writing output data file pwscf.save
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Check: negative starting charge= -0.000305
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.000283
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negative rho (up, down): 0.305E-03 0.000E+00
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first order wave-functions extrapolation
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Message from extrapolate_wfcs:
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the matrix <psi(t-dt)|psi(t)> has 1 zero eigenvalues
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total cpu time spent up to now is 7.37 secs
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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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c_bands: 1 eigenvalues not converged
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ethr = 1.00E-06, avg # of iterations = 13.0
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negative rho (up, down): 0.194E-03 0.000E+00
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total cpu time spent up to now is 8.34 secs
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total energy = -29.22040284 Ry
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Harris-Foulkes estimate = -29.22273587 Ry
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estimated scf accuracy < 0.00588268 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 = 2.80E-05, avg # of iterations = 2.7
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negative rho (up, down): 0.138E-03 0.000E+00
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total cpu time spent up to now is 8.66 secs
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total energy = -29.22101711 Ry
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Harris-Foulkes estimate = -29.22153484 Ry
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estimated scf accuracy < 0.00157841 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 = 7.52E-06, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.117E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.98 secs
|
|
|
|
total energy = -29.22090558 Ry
|
|
Harris-Foulkes estimate = -29.22157936 Ry
|
|
estimated scf accuracy < 0.00469555 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.52E-06, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.851E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.31 secs
|
|
|
|
total energy = -29.22113745 Ry
|
|
Harris-Foulkes estimate = -29.22153899 Ry
|
|
estimated scf accuracy < 0.00455022 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.52E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.170E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.59 secs
|
|
|
|
total energy = -29.22133897 Ry
|
|
Harris-Foulkes estimate = -29.22134084 Ry
|
|
estimated scf accuracy < 0.00005940 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.83E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.235E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.89 secs
|
|
|
|
total energy = -29.22134798 Ry
|
|
Harris-Foulkes estimate = -29.22134550 Ry
|
|
estimated scf accuracy < 0.00000337 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 10.20 secs
|
|
|
|
total energy = -29.22134846 Ry
|
|
Harris-Foulkes estimate = -29.22134861 Ry
|
|
estimated scf accuracy < 0.00000112 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.33E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 10.46 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1495 -6.6490 -5.8737 -4.6406 -3.1274 -1.4247 0.5673 1.8458
|
|
4.4441 5.4497 5.8897 6.2881 6.5719 7.1893 7.5236
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8260 -4.3332 -3.5732 -2.3622 -0.8789 -0.3265 0.1275 0.8268
|
|
0.8822 2.0534 2.7710 3.5410 3.9385 5.2015 6.5877
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5588 -2.0784 -1.3352 -0.1454 1.2585 1.3072 1.6975 2.3746
|
|
2.6480 2.7845 3.4038 3.5068 3.9855 4.9369 4.9838
|
|
|
|
the Fermi energy is 3.4572 ev
|
|
|
|
! total energy = -29.22134843 Ry
|
|
Harris-Foulkes estimate = -29.22134851 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -186.99224053 Ry
|
|
hartree contribution = 100.21409863 Ry
|
|
xc contribution = -11.24377085 Ry
|
|
ewald contribution = 68.80429356 Ry
|
|
smearing contrib. (-TS) = -0.00372925 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00031994
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00966197
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00185845
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00185845
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00966197
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00031994
|
|
|
|
Total force = 0.013922 Total SCF correction = 0.000529
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -29.2199601767 Ry
|
|
energy new = -29.2213484288 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0160449370 bohr
|
|
new conv_thr = 0.0000009662 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.096307028
|
|
Al 0.000000000 0.000000000 -1.415349275
|
|
Al 0.500000000 0.500000000 -0.701066090
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.701066090
|
|
Al 0.000000000 0.000000000 1.415349275
|
|
Al 0.500000000 0.500000000 2.096307028
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000283
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000284
|
|
|
|
negative rho (up, down): 0.145E-05 0.000E+00
|
|
first order wave-functions extrapolation
|
|
|
|
Message from extrapolate_wfcs:
|
|
the matrix <psi(t-dt)|psi(t)> has 1 zero eigenvalues
|
|
|
|
total cpu time spent up to now is 10.61 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 9.3
|
|
|
|
negative rho (up, down): 0.656E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.41 secs
|
|
|
|
total energy = -29.22145311 Ry
|
|
Harris-Foulkes estimate = -29.22153157 Ry
|
|
estimated scf accuracy < 0.00016339 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.78E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.593E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.76 secs
|
|
|
|
total energy = -29.22130710 Ry
|
|
Harris-Foulkes estimate = -29.22171558 Ry
|
|
estimated scf accuracy < 0.00511621 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.78E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.295E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.10 secs
|
|
|
|
total energy = -29.22151523 Ry
|
|
Harris-Foulkes estimate = -29.22151716 Ry
|
|
estimated scf accuracy < 0.00001449 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.90E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.165E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.38 secs
|
|
|
|
total energy = -29.22151614 Ry
|
|
Harris-Foulkes estimate = -29.22151656 Ry
|
|
estimated scf accuracy < 0.00000175 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.34E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 12.66 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1499 -6.6471 -5.8604 -4.6363 -3.1333 -1.4273 0.5640 1.8420
|
|
4.4422 5.4496 5.8928 6.2859 6.5880 7.1881 7.5247
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8264 -4.3312 -3.5599 -2.3578 -0.8846 -0.3268 0.1296 0.8244
|
|
0.8959 2.0582 2.7675 3.5357 3.9358 5.1982 6.5859
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5592 -2.0764 -1.3215 -0.1408 1.2583 1.3017 1.7003 2.3899
|
|
2.6476 2.7838 3.4039 3.5123 3.9971 4.9288 4.9807
|
|
|
|
the Fermi energy is 3.4562 ev
|
|
|
|
! total energy = -29.22151638 Ry
|
|
Harris-Foulkes estimate = -29.22151638 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -186.98583075 Ry
|
|
hartree contribution = 100.21355629 Ry
|
|
xc contribution = -11.24211630 Ry
|
|
ewald contribution = 68.79645950 Ry
|
|
smearing contrib. (-TS) = -0.00358512 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00127322
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00819986
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00117325
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00117325
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00819986
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00127322
|
|
|
|
Total force = 0.011852 Total SCF correction = 0.000088
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -29.2213484288 Ry
|
|
energy new = -29.2215163764 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0481348111 bohr
|
|
new conv_thr = 0.0000001679 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.094153980
|
|
Al 0.000000000 0.000000000 -1.409335899
|
|
Al 0.500000000 0.500000000 -0.701693873
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.701693873
|
|
Al 0.000000000 0.000000000 1.409335899
|
|
Al 0.500000000 0.500000000 2.094153980
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000284
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000286
|
|
|
|
negative rho (up, down): 0.985E-05 0.000E+00
|
|
first order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 12.81 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.3
|
|
|
|
negative rho (up, down): 0.432E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.34 secs
|
|
|
|
total energy = -29.22177222 Ry
|
|
Harris-Foulkes estimate = -29.22204880 Ry
|
|
estimated scf accuracy < 0.00058335 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.78E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.389E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.72 secs
|
|
|
|
total energy = -29.22133275 Ry
|
|
Harris-Foulkes estimate = -29.22257386 Ry
|
|
estimated scf accuracy < 0.01468359 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.78E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.252E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.07 secs
|
|
|
|
total energy = -29.22196900 Ry
|
|
Harris-Foulkes estimate = -29.22200434 Ry
|
|
estimated scf accuracy < 0.00024255 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 0.111E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.33 secs
|
|
|
|
total energy = -29.22198753 Ry
|
|
Harris-Foulkes estimate = -29.22198872 Ry
|
|
estimated scf accuracy < 0.00000761 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.62E-08, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 0.537E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.65 secs
|
|
|
|
total energy = -29.22198887 Ry
|
|
Harris-Foulkes estimate = -29.22198869 Ry
|
|
estimated scf accuracy < 0.00000117 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.57E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 14.95 secs
|
|
|
|
total energy = -29.22198894 Ry
|
|
Harris-Foulkes estimate = -29.22198905 Ry
|
|
estimated scf accuracy < 0.00000051 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.44E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 15.26 secs
|
|
|
|
total energy = -29.22198902 Ry
|
|
Harris-Foulkes estimate = -29.22198907 Ry
|
|
estimated scf accuracy < 0.00000036 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.69E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 15.51 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1653 -6.6604 -5.8437 -4.6324 -3.1452 -1.4258 0.5681 1.8457
|
|
4.4555 5.4338 5.8795 6.2936 6.6085 7.1764 7.5334
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8417 -4.3446 -3.5433 -2.3541 -0.8968 -0.3422 0.1161 0.8258
|
|
0.9131 2.0621 2.7699 3.5247 3.9407 5.1978 6.5983
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5746 -2.0900 -1.3048 -0.1372 1.2428 1.2890 1.6871 2.4091
|
|
2.6319 2.7769 3.3982 3.5168 4.0111 4.9099 4.9845
|
|
|
|
the Fermi energy is 3.4530 ev
|
|
|
|
! total energy = -29.22198905 Ry
|
|
Harris-Foulkes estimate = -29.22198905 Ry
|
|
estimated scf accuracy < 3.0E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -188.14638256 Ry
|
|
hartree contribution = 100.79265825 Ry
|
|
xc contribution = -11.24485244 Ry
|
|
ewald contribution = 69.37988985 Ry
|
|
smearing contrib. (-TS) = -0.00330215 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00239739
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00521825
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00051305
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00051305
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00521825
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00239739
|
|
|
|
Total force = 0.008154 Total SCF correction = 0.000058
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -29.2215163764 Ry
|
|
energy new = -29.2219890481 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.1444044333 bohr
|
|
new conv_thr = 0.0000004727 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.082158548
|
|
Al 0.000000000 0.000000000 -1.394279416
|
|
Al 0.500000000 0.500000000 -0.701339389
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.701339389
|
|
Al 0.000000000 0.000000000 1.394279416
|
|
Al 0.500000000 0.500000000 2.082158548
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000286
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000294
|
|
|
|
negative rho (up, down): 0.122E-03 0.000E+00
|
|
first order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 15.66 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.3
|
|
|
|
negative rho (up, down): 0.673E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 16.27 secs
|
|
|
|
total energy = -29.22136811 Ry
|
|
Harris-Foulkes estimate = -29.22301540 Ry
|
|
estimated scf accuracy < 0.00346247 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-05, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.619E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 16.65 secs
|
|
|
|
total energy = -29.21862981 Ry
|
|
Harris-Foulkes estimate = -29.22646374 Ry
|
|
estimated scf accuracy < 0.09288511 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.453E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 17.00 secs
|
|
|
|
total energy = -29.22262268 Ry
|
|
Harris-Foulkes estimate = -29.22283039 Ry
|
|
estimated scf accuracy < 0.00137476 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.55E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 0.187E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 17.26 secs
|
|
|
|
total energy = -29.22272908 Ry
|
|
Harris-Foulkes estimate = -29.22272784 Ry
|
|
estimated scf accuracy < 0.00002746 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): 0.109E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 17.58 secs
|
|
|
|
total energy = -29.22273538 Ry
|
|
Harris-Foulkes estimate = -29.22273349 Ry
|
|
estimated scf accuracy < 0.00000915 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.36E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.562E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 17.87 secs
|
|
|
|
total energy = -29.22273609 Ry
|
|
Harris-Foulkes estimate = -29.22273680 Ry
|
|
estimated scf accuracy < 0.00000496 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.36E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 18.12 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2280 -6.7234 -5.8417 -4.6413 -3.1722 -1.4171 0.5900 1.8690
|
|
4.5057 5.3677 5.8118 6.3244 6.6133 7.1307 7.5637
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9043 -4.4077 -3.5420 -2.3640 -0.9259 -0.4052 0.0517 0.8337
|
|
0.9152 2.0516 2.7863 3.4995 3.9640 5.2029 6.6451
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6376 -2.1540 -1.3039 -0.1482 1.1783 1.2575 1.6210 2.4123
|
|
2.5677 2.7451 3.3736 3.5056 4.0098 4.8662 5.0042
|
|
|
|
the Fermi energy is 3.4395 ev
|
|
|
|
! total energy = -29.22273645 Ry
|
|
Harris-Foulkes estimate = -29.22273641 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -192.46865414 Ry
|
|
hartree contribution = 102.94532116 Ry
|
|
xc contribution = -11.26174975 Ry
|
|
ewald contribution = 71.56526280 Ry
|
|
smearing contrib. (-TS) = -0.00291652 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00263129
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00012881
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00412116
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00412116
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00012881
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00263129
|
|
|
|
Total force = 0.006917 Total SCF correction = 0.000430
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -29.2219890481 Ry
|
|
energy new = -29.2227364479 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0989138827 bohr
|
|
new conv_thr = 0.0000004121 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.071569797
|
|
Al 0.000000000 0.000000000 -1.386669468
|
|
Al 0.500000000 0.500000000 -0.699363508
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.699363508
|
|
Al 0.000000000 0.000000000 1.386669468
|
|
Al 0.500000000 0.500000000 2.071569797
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000294
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000297
|
|
|
|
negative rho (up, down): 0.923E-04 0.000E+00
|
|
first order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 18.27 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.3
|
|
|
|
negative rho (up, down): 0.509E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 18.82 secs
|
|
|
|
total energy = -29.22268436 Ry
|
|
Harris-Foulkes estimate = -29.22304535 Ry
|
|
estimated scf accuracy < 0.00078262 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.73E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.466E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 19.20 secs
|
|
|
|
total energy = -29.22212985 Ry
|
|
Harris-Foulkes estimate = -29.22375986 Ry
|
|
estimated scf accuracy < 0.01858187 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.73E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.350E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 19.55 secs
|
|
|
|
total energy = -29.22295888 Ry
|
|
Harris-Foulkes estimate = -29.22301891 Ry
|
|
estimated scf accuracy < 0.00043279 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.06E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.341E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 19.81 secs
|
|
|
|
total energy = -29.22298952 Ry
|
|
Harris-Foulkes estimate = -29.22298772 Ry
|
|
estimated scf accuracy < 0.00001140 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.43E-08, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 20.13 secs
|
|
|
|
total energy = -29.22299124 Ry
|
|
Harris-Foulkes estimate = -29.22299153 Ry
|
|
estimated scf accuracy < 0.00000485 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.31E-08, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 20.40 secs
|
|
|
|
total energy = -29.22299187 Ry
|
|
Harris-Foulkes estimate = -29.22299190 Ry
|
|
estimated scf accuracy < 0.00000123 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.86E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 20.66 secs
|
|
|
|
total energy = -29.22299183 Ry
|
|
Harris-Foulkes estimate = -29.22299189 Ry
|
|
estimated scf accuracy < 0.00000044 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.12E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 20.95 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2757 -6.7716 -5.8686 -4.6591 -3.1826 -1.4089 0.6097 1.8909
|
|
4.5437 5.3172 5.7593 6.3472 6.5832 7.0964 7.5829
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9519 -4.4561 -3.5694 -2.3828 -0.9384 -0.4532 0.0023 0.8411
|
|
0.8878 2.0318 2.8025 3.4896 3.9835 5.2097 6.6803
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6857 -2.2031 -1.3321 -0.1681 1.1289 1.2428 1.5699 2.3825
|
|
2.5189 2.7190 3.3581 3.4834 3.9838 4.8482 5.0220
|
|
|
|
the Fermi energy is 3.4301 ev
|
|
|
|
! total energy = -29.22299177 Ry
|
|
Harris-Foulkes estimate = -29.22299191 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -195.66256744 Ry
|
|
hartree contribution = 104.53124564 Ry
|
|
xc contribution = -11.27694638 Ry
|
|
ewald contribution = 73.18833982 Ry
|
|
smearing contrib. (-TS) = -0.00306342 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00111938
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00120673
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00499824
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00499824
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00120673
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00111938
|
|
|
|
Total force = 0.007442 Total SCF correction = 0.000642
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -29.2227364479 Ry
|
|
energy new = -29.2229917702 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0650472372 bohr
|
|
new conv_thr = 0.0000002553 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.063951824
|
|
Al 0.000000000 0.000000000 -1.383521208
|
|
Al 0.500000000 0.500000000 -0.696666236
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.696666236
|
|
Al 0.000000000 0.000000000 1.383521208
|
|
Al 0.500000000 0.500000000 2.063951824
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000297
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000298
|
|
|
|
negative rho (up, down): 0.498E-04 0.000E+00
|
|
first order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 21.11 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.272E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 21.61 secs
|
|
|
|
total energy = -29.22291514 Ry
|
|
Harris-Foulkes estimate = -29.22314227 Ry
|
|
estimated scf accuracy < 0.00048206 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.30E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.250E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 21.98 secs
|
|
|
|
total energy = -29.22245906 Ry
|
|
Harris-Foulkes estimate = -29.22377651 Ry
|
|
estimated scf accuracy < 0.01639547 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.30E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.156E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 22.33 secs
|
|
|
|
total energy = -29.22311183 Ry
|
|
Harris-Foulkes estimate = -29.22311680 Ry
|
|
estimated scf accuracy < 0.00002650 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.26E-07, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 0.490E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 22.63 secs
|
|
|
|
total energy = -29.22311494 Ry
|
|
Harris-Foulkes estimate = -29.22311565 Ry
|
|
estimated scf accuracy < 0.00000794 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.78E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 22.89 secs
|
|
|
|
total energy = -29.22311592 Ry
|
|
Harris-Foulkes estimate = -29.22311550 Ry
|
|
estimated scf accuracy < 0.00000106 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.03E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 23.18 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3072 -6.7994 -5.9005 -4.6766 -3.1836 -1.4031 0.6245 1.9072
|
|
4.5695 5.2840 5.7291 6.3632 6.5463 7.0740 7.5976
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9833 -4.4840 -3.6016 -2.4010 -0.9412 -0.4847 -0.0262 0.8463
|
|
0.8552 2.0125 2.8156 3.4882 3.9969 5.2152 6.7043
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7174 -2.2312 -1.3650 -0.1872 1.0965 1.2384 1.5406 2.3467
|
|
2.4868 2.7030 3.3508 3.4615 3.9546 4.8451 5.0356
|
|
|
|
the Fermi energy is 3.4248 ev
|
|
|
|
! total energy = -29.22311602 Ry
|
|
Harris-Foulkes estimate = -29.22311606 Ry
|
|
estimated scf accuracy < 0.00000021 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -197.74818514 Ry
|
|
hartree contribution = 105.56697181 Ry
|
|
xc contribution = -11.28783518 Ry
|
|
ewald contribution = 74.24934626 Ry
|
|
smearing contrib. (-TS) = -0.00341378 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00082774
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00008512
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00422019
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00422019
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00008512
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00082774
|
|
|
|
Total force = 0.006083 Total SCF correction = 0.000463
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 6
|
|
|
|
energy old = -29.2229917702 Ry
|
|
energy new = -29.2231160195 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0205540042 bohr
|
|
new conv_thr = 0.0000001242 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.062007186
|
|
Al 0.000000000 0.000000000 -1.383122521
|
|
Al 0.500000000 0.500000000 -0.694776802
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.694776802
|
|
Al 0.000000000 0.000000000 1.383122521
|
|
Al 0.500000000 0.500000000 2.062007186
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000298
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000299
|
|
|
|
negative rho (up, down): 0.271E-05 0.000E+00
|
|
first order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 23.33 secs
|
|
|
|
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): 0.550E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 23.88 secs
|
|
|
|
total energy = -29.22314232 Ry
|
|
Harris-Foulkes estimate = -29.22317414 Ry
|
|
estimated scf accuracy < 0.00006842 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.26E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.426E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 24.22 secs
|
|
|
|
total energy = -29.22308516 Ry
|
|
Harris-Foulkes estimate = -29.22325169 Ry
|
|
estimated scf accuracy < 0.00205343 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.26E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.522E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 24.53 secs
|
|
|
|
total energy = -29.22316827 Ry
|
|
Harris-Foulkes estimate = -29.22316855 Ry
|
|
estimated scf accuracy < 0.00000243 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.215E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 24.81 secs
|
|
|
|
total energy = -29.22316842 Ry
|
|
Harris-Foulkes estimate = -29.22316845 Ry
|
|
estimated scf accuracy < 0.00000046 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.20E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 25.10 secs
|
|
|
|
total energy = -29.22316848 Ry
|
|
Harris-Foulkes estimate = -29.22316849 Ry
|
|
estimated scf accuracy < 0.00000019 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.89E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 25.37 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3167 -6.8024 -5.9138 -4.6830 -3.1811 -1.4027 0.6280 1.9110
|
|
4.5762 5.2742 5.7260 6.3676 6.5306 7.0664 7.6001
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9928 -4.4870 -3.6149 -2.4076 -0.9395 -0.4939 -0.0293 0.8417
|
|
0.8466 2.0056 2.8192 3.4901 3.9996 5.2156 6.7107
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7269 -2.2343 -1.3786 -0.1941 1.0869 1.2398 1.5375 2.3317
|
|
2.4775 2.7006 3.3501 3.4536 3.9426 4.8487 5.0391
|
|
|
|
the Fermi energy is 3.4238 ev
|
|
|
|
! total energy = -29.22316851 Ry
|
|
Harris-Foulkes estimate = -29.22316850 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -198.30972353 Ry
|
|
hartree contribution = 105.84687415 Ry
|
|
xc contribution = -11.29063226 Ry
|
|
ewald contribution = 74.53390728 Ry
|
|
smearing contrib. (-TS) = -0.00359415 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00139924
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00082640
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00308425
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00308425
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00082640
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00139924
|
|
|
|
Total force = 0.004930 Total SCF correction = 0.000108
|
|
|
|
number of scf cycles = 9
|
|
number of bfgs steps = 7
|
|
|
|
energy old = -29.2231160195 Ry
|
|
energy new = -29.2231685089 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0616620127 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.058583981
|
|
Al 0.000000000 0.000000000 -1.380364677
|
|
Al 0.500000000 0.500000000 -0.687829088
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.687829088
|
|
Al 0.000000000 0.000000000 1.380364677
|
|
Al 0.500000000 0.500000000 2.058583981
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000299
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000293
|
|
|
|
negative rho (up, down): 0.152E-04 0.000E+00
|
|
first order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 25.52 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.3
|
|
|
|
negative rho (up, down): 0.673E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.09 secs
|
|
|
|
total energy = -29.22289265 Ry
|
|
Harris-Foulkes estimate = -29.22331076 Ry
|
|
estimated scf accuracy < 0.00087341 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.591E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.47 secs
|
|
|
|
total energy = -29.22222319 Ry
|
|
Harris-Foulkes estimate = -29.22416957 Ry
|
|
estimated scf accuracy < 0.02231980 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.338E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.82 secs
|
|
|
|
total energy = -29.22321559 Ry
|
|
Harris-Foulkes estimate = -29.22326282 Ry
|
|
estimated scf accuracy < 0.00032075 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.53E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 0.426E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 27.09 secs
|
|
|
|
total energy = -29.22323861 Ry
|
|
Harris-Foulkes estimate = -29.22323918 Ry
|
|
estimated scf accuracy < 0.00000775 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.69E-08, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.125E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 27.40 secs
|
|
|
|
total energy = -29.22323977 Ry
|
|
Harris-Foulkes estimate = -29.22323956 Ry
|
|
estimated scf accuracy < 0.00000202 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.63E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 27.68 secs
|
|
|
|
total energy = -29.22323998 Ry
|
|
Harris-Foulkes estimate = -29.22323994 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.55E-10, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 27.99 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3458 -6.7956 -5.9381 -4.6946 -3.1740 -1.4056 0.6326 1.9166
|
|
4.5916 5.2435 5.7342 6.3787 6.5022 7.0400 7.6125
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0218 -4.4803 -3.6393 -2.4195 -0.9351 -0.5214 -0.0226 0.8170
|
|
0.8435 1.9938 2.8249 3.4958 4.0025 5.2114 6.7257
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7562 -2.2274 -1.4033 -0.2065 1.0570 1.2440 1.5451 2.3045
|
|
2.4496 2.7010 3.3522 3.4395 3.9210 4.8599 5.0449
|
|
|
|
the Fermi energy is 3.4233 ev
|
|
|
|
! total energy = -29.22323994 Ry
|
|
Harris-Foulkes estimate = -29.22324001 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.82191409 Ry
|
|
hartree contribution = 106.60066514 Ry
|
|
xc contribution = -11.29556723 Ry
|
|
ewald contribution = 75.29757411 Ry
|
|
smearing contrib. (-TS) = -0.00399788 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00176359
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00202862
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00074488
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00074488
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00202862
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00176359
|
|
|
|
Total force = 0.003945 Total SCF correction = 0.000505
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
number of scf cycles = 10
|
|
number of bfgs steps = 8
|
|
|
|
energy old = -29.2231685089 Ry
|
|
energy new = -29.2232399404 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0206526446 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.060994286
|
|
Al 0.000000000 0.000000000 -1.380598007
|
|
Al 0.500000000 0.500000000 -0.689140108
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.689140108
|
|
Al 0.000000000 0.000000000 1.380598007
|
|
Al 0.500000000 0.500000000 2.060994286
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000293
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000294
|
|
|
|
negative rho (up, down): 0.372E-05 0.000E+00
|
|
first order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 28.14 secs
|
|
|
|
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): 0.128E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 28.73 secs
|
|
|
|
total energy = -29.22324643 Ry
|
|
Harris-Foulkes estimate = -29.22328186 Ry
|
|
estimated scf accuracy < 0.00007560 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.60E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.113E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 29.06 secs
|
|
|
|
total energy = -29.22318456 Ry
|
|
Harris-Foulkes estimate = -29.22336272 Ry
|
|
estimated scf accuracy < 0.00212685 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.60E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.321E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 29.38 secs
|
|
|
|
total energy = -29.22327458 Ry
|
|
Harris-Foulkes estimate = -29.22327550 Ry
|
|
estimated scf accuracy < 0.00000633 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.01E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.619E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 29.67 secs
|
|
|
|
total energy = -29.22327502 Ry
|
|
Harris-Foulkes estimate = -29.22327529 Ry
|
|
estimated scf accuracy < 0.00000138 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.59E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 29.95 secs
|
|
|
|
total energy = -29.22327522 Ry
|
|
Harris-Foulkes estimate = -29.22327517 Ry
|
|
estimated scf accuracy < 0.00000019 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.88E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 30.22 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3362 -6.7887 -5.9235 -4.6874 -3.1758 -1.4074 0.6278 1.9113
|
|
4.5841 5.2536 5.7417 6.3736 6.5193 7.0469 7.6087
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0123 -4.4734 -3.6247 -2.4121 -0.9361 -0.5120 -0.0156 0.8319
|
|
0.8419 2.0016 2.8204 3.4944 3.9984 5.2094 6.7187
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7466 -2.2205 -1.3884 -0.1988 1.0668 1.2434 1.5524 2.3209
|
|
2.4591 2.7049 3.3537 3.4485 3.9341 4.8575 5.0404
|
|
|
|
the Fermi energy is 3.4248 ev
|
|
|
|
! total energy = -29.22327523 Ry
|
|
Harris-Foulkes estimate = -29.22327524 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.22723599 Ry
|
|
hartree contribution = 106.30404170 Ry
|
|
xc contribution = -11.29204792 Ry
|
|
ewald contribution = 74.99578244 Ry
|
|
smearing contrib. (-TS) = -0.00381546 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00090392
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00104557
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00004613
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00004613
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00104557
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00090392
|
|
|
|
Total force = 0.001956 Total SCF correction = 0.000213
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
number of scf cycles = 11
|
|
number of bfgs steps = 9
|
|
|
|
energy old = -29.2232399404 Ry
|
|
energy new = -29.2232752335 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0122728741 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.062427432
|
|
Al 0.000000000 0.000000000 -1.379822827
|
|
Al 0.500000000 0.500000000 -0.688988650
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.688988650
|
|
Al 0.000000000 0.000000000 1.379822827
|
|
Al 0.500000000 0.500000000 2.062427432
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000294
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000294
|
|
|
|
negative rho (up, down): 0.988E-06 0.000E+00
|
|
first order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 30.37 secs
|
|
|
|
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
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.79E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 0.318E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 31.08 secs
|
|
|
|
total energy = -29.22328116 Ry
|
|
Harris-Foulkes estimate = -29.24514644 Ry
|
|
estimated scf accuracy < 0.00002188 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.273E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 31.40 secs
|
|
|
|
total energy = -29.22326833 Ry
|
|
Harris-Foulkes estimate = -29.22330416 Ry
|
|
estimated scf accuracy < 0.00039418 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.714E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 31.70 secs
|
|
|
|
total energy = -29.22328727 Ry
|
|
Harris-Foulkes estimate = -29.22328830 Ry
|
|
estimated scf accuracy < 0.00000891 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.24E-08, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 0.106E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 31.97 secs
|
|
|
|
total energy = -29.22328777 Ry
|
|
Harris-Foulkes estimate = -29.22328792 Ry
|
|
estimated scf accuracy < 0.00000072 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.44E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 32.25 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3355 -6.7830 -5.9143 -4.6833 -3.1778 -1.4104 0.6238 1.9071
|
|
4.5805 5.2544 5.7482 6.3709 6.5303 7.0461 7.6091
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0115 -4.4676 -3.6154 -2.4079 -0.9379 -0.5111 -0.0097 0.8392
|
|
0.8413 2.0062 2.8167 3.4926 3.9950 5.2059 6.7152
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7459 -2.2147 -1.3790 -0.1944 1.0676 1.2419 1.5586 2.3314
|
|
2.4601 2.7069 3.3546 3.4539 3.9422 4.8552 5.0369
|
|
|
|
the Fermi energy is 3.4252 ev
|
|
|
|
! total energy = -29.22328787 Ry
|
|
Harris-Foulkes estimate = -29.22328786 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.06289535 Ry
|
|
hartree contribution = 106.22339543 Ry
|
|
xc contribution = -11.29001533 Ry
|
|
ewald contribution = 74.90993761 Ry
|
|
smearing contrib. (-TS) = -0.00371022 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00010969
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00013039
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00012228
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00012228
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00013039
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00010969
|
|
|
|
Total force = 0.000297 Total SCF correction = 0.000097
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
bfgs converged in 12 scf cycles and 10 bfgs steps
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -29.2232878727 Ry
|
|
|
|
CELL_PARAMETERS (alat)
|
|
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 -2.062427432
|
|
Al 0.000000000 0.000000000 -1.379822827
|
|
Al 0.500000000 0.500000000 -0.688988650
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.688988650
|
|
Al 0.000000000 0.000000000 1.379822827
|
|
Al 0.500000000 0.500000000 2.062427432
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 32.35s CPU time, 36.31s wall time
|
|
|
|
init_run : 0.53s CPU
|
|
electrons : 30.01s CPU ( 12 calls, 2.501 s avg)
|
|
update_pot : 0.49s CPU ( 11 calls, 0.045 s avg)
|
|
forces : 0.79s CPU ( 12 calls, 0.066 s avg)
|
|
|
|
|
|
electrons : 30.01s CPU ( 12 calls, 2.501 s avg)
|
|
c_bands : 24.93s CPU ( 85 calls, 0.293 s avg)
|
|
sum_band : 3.54s CPU ( 85 calls, 0.042 s avg)
|
|
v_of_rho : 0.61s CPU ( 96 calls, 0.006 s avg)
|
|
v_h : 0.11s CPU ( 96 calls, 0.001 s avg)
|
|
v_xc : 0.50s CPU ( 96 calls, 0.005 s avg)
|
|
mix_rho : 0.14s CPU ( 85 calls, 0.002 s avg)
|
|
|
|
c_bands : 24.93s CPU ( 85 calls, 0.293 s avg)
|
|
init_us_2 : 0.46s CPU ( 549 calls, 0.001 s avg)
|
|
cegterg : 24.39s CPU ( 255 calls, 0.096 s avg)
|
|
|
|
sum_band : 3.54s CPU ( 85 calls, 0.042 s avg)
|
|
|
|
wfcrot : 0.44s CPU ( 3 calls, 0.147 s avg)
|
|
cegterg : 24.39s CPU ( 255 calls, 0.096 s avg)
|
|
h_psi : 16.34s CPU ( 999 calls, 0.016 s avg)
|
|
g_psi : 0.32s CPU ( 741 calls, 0.000 s avg)
|
|
overlap : 2.46s CPU ( 741 calls, 0.003 s avg)
|
|
diaghg : 2.23s CPU ( 960 calls, 0.002 s avg)
|
|
update : 1.47s CPU ( 741 calls, 0.002 s avg)
|
|
last : 0.82s CPU ( 276 calls, 0.003 s avg)
|
|
|
|
h_psi : 16.34s CPU ( 999 calls, 0.016 s avg)
|
|
init : 0.07s CPU ( 999 calls, 0.000 s avg)
|
|
firstfft : 6.45s CPU ( 10334 calls, 0.001 s avg)
|
|
secondfft : 6.34s CPU ( 10334 calls, 0.001 s avg)
|
|
add_vuspsi : 1.35s CPU ( 999 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
ccalbec : 1.68s CPU ( 1035 calls, 0.002 s avg)
|
|
cft3 : 0.25s CPU ( 324 calls, 0.001 s avg)
|
|
cft3s : 14.30s CPU ( 24493 calls, 0.001 s avg)
|
|
davcio : 0.01s CPU ( 1020 calls, 0.000 s avg)
|
|
|