mirror of https://gitlab.com/QEF/q-e.git
2026 lines
72 KiB
Plaintext
2026 lines
72 KiB
Plaintext
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Program PWSCF v.3.2cvs starts ...
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Today is 4Sep2007 at 22:11:37
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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 1.35 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 1.80 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 2.78 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 3.41 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 3.70 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 3.97 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 5.06 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 5.38 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 5.72 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 6.05 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 6.33 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 6.63 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 6.94 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 7.21 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 7.36 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 8.32 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 8.64 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 8.97 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 9.29 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 9.58 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 9.87 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 10.19 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 10.44 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
|
|
second 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 10.60 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): 0.657E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.03 secs
|
|
|
|
total energy = -29.22145288 Ry
|
|
Harris-Foulkes estimate = -29.22153149 Ry
|
|
estimated scf accuracy < 0.00016330 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): 0.594E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.38 secs
|
|
|
|
total energy = -29.22130339 Ry
|
|
Harris-Foulkes estimate = -29.22172207 Ry
|
|
estimated scf accuracy < 0.00528416 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.78E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.285E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.73 secs
|
|
|
|
total energy = -29.22151539 Ry
|
|
Harris-Foulkes estimate = -29.22151703 Ry
|
|
estimated scf accuracy < 0.00001110 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.29E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.158E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.01 secs
|
|
|
|
total energy = -29.22151614 Ry
|
|
Harris-Foulkes estimate = -29.22151658 Ry
|
|
estimated scf accuracy < 0.00000184 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.77E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 12.28 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1500 -6.6471 -5.8604 -4.6363 -3.1333 -1.4273 0.5640 1.8420
|
|
4.4422 5.4496 5.8927 6.2859 6.5879 7.1880 7.5247
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8264 -4.3312 -3.5599 -2.3578 -0.8846 -0.3269 0.1296 0.8243
|
|
0.8959 2.0582 2.7675 3.5357 3.9358 5.1981 6.5858
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5592 -2.0764 -1.3216 -0.1408 1.2583 1.3017 1.7003 2.3899
|
|
2.6476 2.7837 3.4038 3.5123 3.9971 4.9288 4.9807
|
|
|
|
the Fermi energy is 3.4562 ev
|
|
|
|
! total energy = -29.22151638 Ry
|
|
Harris-Foulkes estimate = -29.22151637 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -186.98617435 Ry
|
|
hartree contribution = 100.21390481 Ry
|
|
xc contribution = -11.24212115 Ry
|
|
ewald contribution = 68.79645950 Ry
|
|
smearing contrib. (-TS) = -0.00358518 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00127693
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00820271
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00117500
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00117500
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00820271
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00127693
|
|
|
|
Total force = 0.011857 Total SCF correction = 0.000065
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -29.2213484288 Ry
|
|
energy new = -29.2215163765 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 -2.094154308
|
|
Al 0.000000000 0.000000000 -1.409335907
|
|
Al 0.500000000 0.500000000 -0.701695071
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.701695071
|
|
Al 0.000000000 0.000000000 1.409335907
|
|
Al 0.500000000 0.500000000 2.094154308
|
|
|
|
|
|
|
|
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
|
|
second order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 12.44 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): 0.434E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.92 secs
|
|
|
|
total energy = -29.22177210 Ry
|
|
Harris-Foulkes estimate = -29.22204781 Ry
|
|
estimated scf accuracy < 0.00058161 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.77E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.392E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.29 secs
|
|
|
|
total energy = -29.22132956 Ry
|
|
Harris-Foulkes estimate = -29.22258077 Ry
|
|
estimated scf accuracy < 0.01488872 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.77E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.251E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.64 secs
|
|
|
|
total energy = -29.22197009 Ry
|
|
Harris-Foulkes estimate = -29.22200304 Ry
|
|
estimated scf accuracy < 0.00022063 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.05E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 0.112E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.90 secs
|
|
|
|
total energy = -29.22198751 Ry
|
|
Harris-Foulkes estimate = -29.22198878 Ry
|
|
estimated scf accuracy < 0.00000781 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.72E-08, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 0.590E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.21 secs
|
|
|
|
total energy = -29.22198886 Ry
|
|
Harris-Foulkes estimate = -29.22198866 Ry
|
|
estimated scf accuracy < 0.00000112 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.32E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 14.51 secs
|
|
|
|
total energy = -29.22198893 Ry
|
|
Harris-Foulkes estimate = -29.22198902 Ry
|
|
estimated scf accuracy < 0.00000043 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.05E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 14.82 secs
|
|
|
|
total energy = -29.22198900 Ry
|
|
Harris-Foulkes estimate = -29.22198906 Ry
|
|
estimated scf accuracy < 0.00000037 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.74E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 15.07 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1653 -6.6604 -5.8436 -4.6324 -3.1452 -1.4258 0.5681 1.8457
|
|
4.4555 5.4338 5.8795 6.2936 6.6086 7.1764 7.5334
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8417 -4.3445 -3.5433 -2.3541 -0.8968 -0.3422 0.1162 0.8258
|
|
0.9131 2.0621 2.7699 3.5247 3.9407 5.1979 6.5983
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5746 -2.0899 -1.3048 -0.1372 1.2428 1.2890 1.6872 2.4092
|
|
2.6319 2.7769 3.3982 3.5168 4.0111 4.9099 4.9846
|
|
|
|
the Fermi energy is 3.4530 ev
|
|
|
|
! total energy = -29.22198903 Ry
|
|
Harris-Foulkes estimate = -29.22198903 Ry
|
|
estimated scf accuracy < 1.8E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -188.14655265 Ry
|
|
hartree contribution = 100.79289753 Ry
|
|
xc contribution = -11.24484971 Ry
|
|
ewald contribution = 69.37981790 Ry
|
|
smearing contrib. (-TS) = -0.00330211 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00239478
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00521893
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00051668
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00051668
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00521893
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00239478
|
|
|
|
Total force = 0.008153 Total SCF correction = 0.000044
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -29.2215163765 Ry
|
|
energy new = -29.2219890338 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 -2.082167974
|
|
Al 0.000000000 0.000000000 -1.394272150
|
|
Al 0.500000000 0.500000000 -0.701341839
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.701341839
|
|
Al 0.000000000 0.000000000 1.394272150
|
|
Al 0.500000000 0.500000000 2.082167974
|
|
|
|
|
|
|
|
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): 0.121E-03 0.000E+00
|
|
second order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 15.22 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): 0.672E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 15.79 secs
|
|
|
|
total energy = -29.22138895 Ry
|
|
Harris-Foulkes estimate = -29.22301305 Ry
|
|
estimated scf accuracy < 0.00341821 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.63E-05, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.618E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 16.17 secs
|
|
|
|
total energy = -29.21872875 Ry
|
|
Harris-Foulkes estimate = -29.22635776 Ry
|
|
estimated scf accuracy < 0.09008247 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.63E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.453E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 16.52 secs
|
|
|
|
total energy = -29.22261850 Ry
|
|
Harris-Foulkes estimate = -29.22283394 Ry
|
|
estimated scf accuracy < 0.00144000 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.86E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 0.188E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 16.78 secs
|
|
|
|
total energy = -29.22272862 Ry
|
|
Harris-Foulkes estimate = -29.22272726 Ry
|
|
estimated scf accuracy < 0.00002696 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.102E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 17.11 secs
|
|
|
|
total energy = -29.22273498 Ry
|
|
Harris-Foulkes estimate = -29.22273308 Ry
|
|
estimated scf accuracy < 0.00000925 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.41E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.584E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 17.39 secs
|
|
|
|
total energy = -29.22273575 Ry
|
|
Harris-Foulkes estimate = -29.22273645 Ry
|
|
estimated scf accuracy < 0.00000525 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.50E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 17.64 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2280 -6.7232 -5.8415 -4.6413 -3.1722 -1.4171 0.5900 1.8691
|
|
4.5057 5.3677 5.8120 6.3244 6.6135 7.1307 7.5637
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9043 -4.4075 -3.5418 -2.3640 -0.9259 -0.4052 0.0519 0.8337
|
|
0.9153 2.0517 2.7863 3.4996 3.9640 5.2028 6.6451
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6377 -2.1539 -1.3038 -0.1481 1.1782 1.2575 1.6212 2.4124
|
|
2.5677 2.7452 3.3737 3.5057 4.0100 4.8662 5.0042
|
|
|
|
the Fermi energy is 3.4395 ev
|
|
|
|
! total energy = -29.22273593 Ry
|
|
Harris-Foulkes estimate = -29.22273603 Ry
|
|
estimated scf accuracy < 0.00000033 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -192.46906562 Ry
|
|
hartree contribution = 102.94624125 Ry
|
|
xc contribution = -11.26173200 Ry
|
|
ewald contribution = 71.56473604 Ry
|
|
smearing contrib. (-TS) = -0.00291561 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00262897
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00013107
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00413459
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00413459
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00013107
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00262897
|
|
|
|
Total force = 0.006932 Total SCF correction = 0.000783
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -29.2219890338 Ry
|
|
energy new = -29.2227359316 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0986886747 bohr
|
|
new conv_thr = 0.0000004135 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.071604581
|
|
Al 0.000000000 0.000000000 -1.386679138
|
|
Al 0.500000000 0.500000000 -0.699365276
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.699365276
|
|
Al 0.000000000 0.000000000 1.386679138
|
|
Al 0.500000000 0.500000000 2.071604581
|
|
|
|
|
|
|
|
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): 0.920E-04 0.000E+00
|
|
second order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 17.80 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.507E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 18.26 secs
|
|
|
|
total energy = -29.22276205 Ry
|
|
Harris-Foulkes estimate = -29.22304228 Ry
|
|
estimated scf accuracy < 0.00062183 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.96E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.461E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 18.63 secs
|
|
|
|
total energy = -29.22240689 Ry
|
|
Harris-Foulkes estimate = -29.22346360 Ry
|
|
estimated scf accuracy < 0.01109974 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.96E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.350E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 18.98 secs
|
|
|
|
total energy = -29.22294973 Ry
|
|
Harris-Foulkes estimate = -29.22302836 Ry
|
|
estimated scf accuracy < 0.00067686 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.96E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.337E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 19.24 secs
|
|
|
|
total energy = -29.22298835 Ry
|
|
Harris-Foulkes estimate = -29.22298686 Ry
|
|
estimated scf accuracy < 0.00001264 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.02E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.519E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 19.55 secs
|
|
|
|
total energy = -29.22299086 Ry
|
|
Harris-Foulkes estimate = -29.22299152 Ry
|
|
estimated scf accuracy < 0.00001141 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.43E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 19.81 secs
|
|
|
|
total energy = -29.22299126 Ry
|
|
Harris-Foulkes estimate = -29.22299119 Ry
|
|
estimated scf accuracy < 0.00000135 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.43E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 20.12 secs
|
|
|
|
total energy = -29.22299136 Ry
|
|
Harris-Foulkes estimate = -29.22299157 Ry
|
|
estimated scf accuracy < 0.00000127 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.06E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 20.40 secs
|
|
|
|
total energy = -29.22299150 Ry
|
|
Harris-Foulkes estimate = -29.22299154 Ry
|
|
estimated scf accuracy < 0.00000051 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 20.65 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2756 -6.7713 -5.8683 -4.6590 -3.1825 -1.4089 0.6097 1.8908
|
|
4.5436 5.3173 5.7596 6.3472 6.5835 7.0964 7.5828
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9518 -4.4558 -3.5691 -2.3827 -0.9383 -0.4531 0.0026 0.8411
|
|
0.8880 2.0319 2.8025 3.4897 3.9834 5.2097 6.6802
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6856 -2.2027 -1.3318 -0.1680 1.1291 1.2429 1.5702 2.3828
|
|
2.5190 2.7192 3.3582 3.4836 3.9841 4.8483 5.0220
|
|
|
|
the Fermi energy is 3.4302 ev
|
|
|
|
! total energy = -29.22299146 Ry
|
|
Harris-Foulkes estimate = -29.22299151 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -195.65460441 Ry
|
|
hartree contribution = 104.52738875 Ry
|
|
xc contribution = -11.27688755 Ry
|
|
ewald contribution = 73.18417393 Ry
|
|
smearing contrib. (-TS) = -0.00306219 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00112358
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00121147
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00500756
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00500756
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00121147
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00112358
|
|
|
|
Total force = 0.007457 Total SCF correction = 0.000422
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -29.2227359316 Ry
|
|
energy new = -29.2229914594 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0653407585 bohr
|
|
new conv_thr = 0.0000002555 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.063952077
|
|
Al 0.000000000 0.000000000 -1.383518598
|
|
Al 0.500000000 0.500000000 -0.696654022
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.696654022
|
|
Al 0.000000000 0.000000000 1.383518598
|
|
Al 0.500000000 0.500000000 2.063952077
|
|
|
|
|
|
|
|
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): 0.502E-04 0.000E+00
|
|
second order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 20.80 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
|
|
|
|
negative rho (up, down): 0.274E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 21.21 secs
|
|
|
|
total energy = -29.22295848 Ry
|
|
Harris-Foulkes estimate = -29.22314155 Ry
|
|
estimated scf accuracy < 0.00039474 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.88E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.252E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 21.59 secs
|
|
|
|
total energy = -29.22260561 Ry
|
|
Harris-Foulkes estimate = -29.22361666 Ry
|
|
estimated scf accuracy < 0.01237198 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.88E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.162E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 21.93 secs
|
|
|
|
total energy = -29.22311157 Ry
|
|
Harris-Foulkes estimate = -29.22311834 Ry
|
|
estimated scf accuracy < 0.00003999 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.90E-07, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 0.517E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 22.21 secs
|
|
|
|
total energy = -29.22311552 Ry
|
|
Harris-Foulkes estimate = -29.22311606 Ry
|
|
estimated scf accuracy < 0.00000755 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.60E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 22.48 secs
|
|
|
|
total energy = -29.22311644 Ry
|
|
Harris-Foulkes estimate = -29.22311605 Ry
|
|
estimated scf accuracy < 0.00000118 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.64E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 22.77 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3072 -6.7994 -5.9006 -4.6767 -3.1836 -1.4031 0.6245 1.9071
|
|
4.5695 5.2840 5.7291 6.3632 6.5462 7.0739 7.5976
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9834 -4.4840 -3.6016 -2.4011 -0.9413 -0.4847 -0.0261 0.8463
|
|
0.8551 2.0124 2.8155 3.4882 3.9969 5.2151 6.7043
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7174 -2.2312 -1.3651 -0.1872 1.0965 1.2384 1.5406 2.3466
|
|
2.4868 2.7030 3.3508 3.4615 3.9545 4.8450 5.0356
|
|
|
|
the Fermi energy is 3.4248 ev
|
|
|
|
! total energy = -29.22311655 Ry
|
|
Harris-Foulkes estimate = -29.22311661 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -197.74879557 Ry
|
|
hartree contribution = 105.56702353 Ry
|
|
xc contribution = -11.28783499 Ry
|
|
ewald contribution = 74.24990495 Ry
|
|
smearing contrib. (-TS) = -0.00341446 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00082743
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00008109
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00421674
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00421674
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00008109
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00082743
|
|
|
|
Total force = 0.006078 Total SCF correction = 0.000504
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 6
|
|
|
|
energy old = -29.2229914594 Ry
|
|
energy new = -29.2231165453 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0206450405 bohr
|
|
new conv_thr = 0.0000001251 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.061994130
|
|
Al 0.000000000 0.000000000 -1.383102934
|
|
Al 0.500000000 0.500000000 -0.694764346
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.694764346
|
|
Al 0.000000000 0.000000000 1.383102934
|
|
Al 0.500000000 0.500000000 2.061994130
|
|
|
|
|
|
|
|
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): 0.277E-05 0.000E+00
|
|
second order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 22.92 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 0.566E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 23.31 secs
|
|
|
|
total energy = -29.22314591 Ry
|
|
Harris-Foulkes estimate = -29.22317493 Ry
|
|
estimated scf accuracy < 0.00006263 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.431E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 23.63 secs
|
|
|
|
total energy = -29.22309430 Ry
|
|
Harris-Foulkes estimate = -29.22323951 Ry
|
|
estimated scf accuracy < 0.00174056 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.521E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 23.94 secs
|
|
|
|
total energy = -29.22316853 Ry
|
|
Harris-Foulkes estimate = -29.22316913 Ry
|
|
estimated scf accuracy < 0.00000610 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.91E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 0.113E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 24.21 secs
|
|
|
|
total energy = -29.22316881 Ry
|
|
Harris-Foulkes estimate = -29.22316882 Ry
|
|
estimated scf accuracy < 0.00000042 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.99E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 24.52 secs
|
|
|
|
total energy = -29.22316887 Ry
|
|
Harris-Foulkes estimate = -29.22316889 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.30E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 24.78 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3168 -6.8025 -5.9138 -4.6830 -3.1812 -1.4027 0.6280 1.9110
|
|
4.5762 5.2741 5.7259 6.3676 6.5306 7.0663 7.6001
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9928 -4.4871 -3.6150 -2.4076 -0.9396 -0.4940 -0.0294 0.8416
|
|
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):
|
|
|
|
-2.7270 -2.2343 -1.3787 -0.1941 1.0868 1.2398 1.5374 2.3317
|
|
2.4774 2.7006 3.3501 3.4536 3.9426 4.8487 5.0392
|
|
|
|
the Fermi energy is 3.4238 ev
|
|
|
|
! total energy = -29.22316889 Ry
|
|
Harris-Foulkes estimate = -29.22316889 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -198.31491903 Ry
|
|
hartree contribution = 105.84903775 Ry
|
|
xc contribution = -11.29064637 Ry
|
|
ewald contribution = 74.53695319 Ry
|
|
smearing contrib. (-TS) = -0.00359442 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00139870
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00081882
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00308342
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00308342
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00081882
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00139870
|
|
|
|
Total force = 0.004926 Total SCF correction = 0.000208
|
|
|
|
number of scf cycles = 9
|
|
number of bfgs steps = 7
|
|
|
|
energy old = -29.2231165453 Ry
|
|
energy new = -29.2231688867 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0619351215 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.058603817
|
|
Al 0.000000000 0.000000000 -1.380365391
|
|
Al 0.500000000 0.500000000 -0.687749612
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.687749612
|
|
Al 0.000000000 0.000000000 1.380365391
|
|
Al 0.500000000 0.500000000 2.058603817
|
|
|
|
|
|
|
|
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): 0.151E-04 0.000E+00
|
|
second order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 24.93 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): 0.664E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 25.47 secs
|
|
|
|
total energy = -29.22284968 Ry
|
|
Harris-Foulkes estimate = -29.22331361 Ry
|
|
estimated scf accuracy < 0.00096449 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.59E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.585E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 25.84 secs
|
|
|
|
total energy = -29.22207983 Ry
|
|
Harris-Foulkes estimate = -29.22432074 Ry
|
|
estimated scf accuracy < 0.02608484 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.59E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.332E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.19 secs
|
|
|
|
total energy = -29.22321637 Ry
|
|
Harris-Foulkes estimate = -29.22326076 Ry
|
|
estimated scf accuracy < 0.00028228 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 0.408E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.46 secs
|
|
|
|
total energy = -29.22323833 Ry
|
|
Harris-Foulkes estimate = -29.22323893 Ry
|
|
estimated scf accuracy < 0.00000768 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.66E-08, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.125E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.78 secs
|
|
|
|
total energy = -29.22323946 Ry
|
|
Harris-Foulkes estimate = -29.22323926 Ry
|
|
estimated scf accuracy < 0.00000192 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.16E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 27.06 secs
|
|
|
|
total energy = -29.22323967 Ry
|
|
Harris-Foulkes estimate = -29.22323964 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.70E-10, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 27.37 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3459 -6.7951 -5.9382 -4.6946 -3.1738 -1.4057 0.6325 1.9166
|
|
4.5916 5.2434 5.7347 6.3788 6.5021 7.0398 7.6125
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0219 -4.4799 -3.6394 -2.4195 -0.9349 -0.5214 -0.0222 0.8169
|
|
0.8434 1.9938 2.8249 3.4960 4.0024 5.2113 6.7257
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7563 -2.2270 -1.4035 -0.2065 1.0569 1.2442 1.5455 2.3044
|
|
2.4495 2.7012 3.3523 3.4395 3.9209 4.8602 5.0449
|
|
|
|
the Fermi energy is 3.4234 ev
|
|
|
|
! total energy = -29.22323963 Ry
|
|
Harris-Foulkes estimate = -29.22323970 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.82283470 Ry
|
|
hartree contribution = 106.60090258 Ry
|
|
xc contribution = -11.29553783 Ry
|
|
ewald contribution = 75.29823146 Ry
|
|
smearing contrib. (-TS) = -0.00400115 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00175385
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00203896
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00079566
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00079566
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00203896
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00175385
|
|
|
|
Total force = 0.003966 Total SCF correction = 0.000482
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
number of scf cycles = 10
|
|
number of bfgs steps = 8
|
|
|
|
energy old = -29.2231688867 Ry
|
|
energy new = -29.2232396327 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0208981752 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.061009577
|
|
Al 0.000000000 0.000000000 -1.380599703
|
|
Al 0.500000000 0.500000000 -0.689135820
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.689135820
|
|
Al 0.000000000 0.000000000 1.380599703
|
|
Al 0.500000000 0.500000000 2.061009577
|
|
|
|
|
|
|
|
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): 0.370E-05 0.000E+00
|
|
second order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 27.52 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.126E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 27.91 secs
|
|
|
|
total energy = -29.22324991 Ry
|
|
Harris-Foulkes estimate = -29.22328261 Ry
|
|
estimated scf accuracy < 0.00007030 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.35E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.112E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 28.23 secs
|
|
|
|
total energy = -29.22319484 Ry
|
|
Harris-Foulkes estimate = -29.22335158 Ry
|
|
estimated scf accuracy < 0.00184938 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.35E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.352E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 28.55 secs
|
|
|
|
total energy = -29.22327451 Ry
|
|
Harris-Foulkes estimate = -29.22327583 Ry
|
|
estimated scf accuracy < 0.00000888 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.23E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.660E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 28.83 secs
|
|
|
|
total energy = -29.22327513 Ry
|
|
Harris-Foulkes estimate = -29.22327545 Ry
|
|
estimated scf accuracy < 0.00000165 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.84E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 29.10 secs
|
|
|
|
total energy = -29.22327534 Ry
|
|
Harris-Foulkes estimate = -29.22327529 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.55E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 29.39 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3362 -6.7886 -5.9235 -4.6874 -3.1758 -1.4074 0.6277 1.9112
|
|
4.5841 5.2536 5.7418 6.3736 6.5194 7.0469 7.6087
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0123 -4.4733 -3.6246 -2.4121 -0.9361 -0.5120 -0.0155 0.8319
|
|
0.8419 2.0016 2.8203 3.4944 3.9984 5.2094 6.7187
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7466 -2.2204 -1.3884 -0.1987 1.0668 1.2434 1.5525 2.3210
|
|
2.4592 2.7050 3.3538 3.4486 3.9341 4.8575 5.0404
|
|
|
|
the Fermi energy is 3.4248 ev
|
|
|
|
! total energy = -29.22327535 Ry
|
|
Harris-Foulkes estimate = -29.22327537 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.22412697 Ry
|
|
hartree contribution = 106.30240786 Ry
|
|
xc contribution = -11.29202253 Ry
|
|
ewald contribution = 74.99428131 Ry
|
|
smearing contrib. (-TS) = -0.00381502 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00089886
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00104187
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00004519
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00004519
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00104187
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00089886
|
|
|
|
Total force = 0.001947 Total SCF correction = 0.000262
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
number of scf cycles = 11
|
|
number of bfgs steps = 9
|
|
|
|
energy old = -29.2232396327 Ry
|
|
energy new = -29.2232753547 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0120326878 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.062410289
|
|
Al 0.000000000 0.000000000 -1.379828591
|
|
Al 0.500000000 0.500000000 -0.689004066
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.689004066
|
|
Al 0.000000000 0.000000000 1.379828591
|
|
Al 0.500000000 0.500000000 2.062410289
|
|
|
|
|
|
|
|
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): 0.925E-06 0.000E+00
|
|
second order wave-functions extrapolation
|
|
|
|
total cpu time spent up to now is 29.55 secs
|
|
|
|
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 = 6.83E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.300E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 30.19 secs
|
|
|
|
total energy = -29.22328130 Ry
|
|
Harris-Foulkes estimate = -29.24505896 Ry
|
|
estimated scf accuracy < 0.00002104 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.257E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 30.50 secs
|
|
|
|
total energy = -29.22326811 Ry
|
|
Harris-Foulkes estimate = -29.22330514 Ry
|
|
estimated scf accuracy < 0.00042054 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.566E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 30.81 secs
|
|
|
|
total energy = -29.22328740 Ry
|
|
Harris-Foulkes estimate = -29.22328810 Ry
|
|
estimated scf accuracy < 0.00000554 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.64E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 31.08 secs
|
|
|
|
total energy = -29.22328773 Ry
|
|
Harris-Foulkes estimate = -29.22328787 Ry
|
|
estimated scf accuracy < 0.00000067 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.17E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 31.36 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3355 -6.7831 -5.9144 -4.6834 -3.1778 -1.4103 0.6238 1.9072
|
|
4.5805 5.2544 5.7481 6.3710 6.5302 7.0461 7.6091
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0115 -4.4678 -3.6155 -2.4080 -0.9379 -0.5111 -0.0098 0.8392
|
|
0.8412 2.0062 2.8167 3.4926 3.9951 5.2059 6.7153
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7458 -2.2148 -1.3791 -0.1944 1.0676 1.2419 1.5585 2.3313
|
|
2.4601 2.7069 3.3546 3.4539 3.9421 4.8552 5.0369
|
|
|
|
the Fermi energy is 3.4252 ev
|
|
|
|
! total energy = -29.22328783 Ry
|
|
Harris-Foulkes estimate = -29.22328781 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.06482757 Ry
|
|
hartree contribution = 106.22455313 Ry
|
|
xc contribution = -11.29004331 Ry
|
|
ewald contribution = 74.91074068 Ry
|
|
smearing contrib. (-TS) = -0.00371076 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00011616
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00013321
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00013059
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00013059
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00013321
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00011616
|
|
|
|
Total force = 0.000311 Total SCF correction = 0.000054
|
|
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 = -29.2232878261 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 -2.062410289
|
|
Al 0.000000000 0.000000000 -1.379828591
|
|
Al 0.500000000 0.500000000 -0.689004066
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.689004066
|
|
Al 0.000000000 0.000000000 1.379828591
|
|
Al 0.500000000 0.500000000 2.062410289
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 31.46s CPU time, 36.23s wall time
|
|
|
|
init_run : 0.53s CPU
|
|
electrons : 29.12s CPU ( 12 calls, 2.427 s avg)
|
|
update_pot : 0.50s CPU ( 11 calls, 0.045 s avg)
|
|
forces : 0.80s CPU ( 12 calls, 0.066 s avg)
|
|
|
|
|
|
electrons : 29.12s CPU ( 12 calls, 2.427 s avg)
|
|
c_bands : 23.98s CPU ( 86 calls, 0.279 s avg)
|
|
sum_band : 3.58s CPU ( 86 calls, 0.042 s avg)
|
|
v_of_rho : 0.61s CPU ( 97 calls, 0.006 s avg)
|
|
v_h : 0.11s CPU ( 97 calls, 0.001 s avg)
|
|
v_xc : 0.51s CPU ( 97 calls, 0.005 s avg)
|
|
mix_rho : 0.14s CPU ( 86 calls, 0.002 s avg)
|
|
|
|
c_bands : 23.98s CPU ( 86 calls, 0.279 s avg)
|
|
init_us_2 : 0.47s CPU ( 555 calls, 0.001 s avg)
|
|
cegterg : 23.43s CPU ( 258 calls, 0.091 s avg)
|
|
|
|
sum_band : 3.58s CPU ( 86 calls, 0.042 s avg)
|
|
|
|
wfcrot : 0.44s CPU ( 3 calls, 0.148 s avg)
|
|
cegterg : 23.43s CPU ( 258 calls, 0.091 s avg)
|
|
h_psi : 15.89s CPU ( 966 calls, 0.016 s avg)
|
|
g_psi : 0.31s CPU ( 705 calls, 0.000 s avg)
|
|
overlap : 2.29s CPU ( 705 calls, 0.003 s avg)
|
|
diaghg : 2.12s CPU ( 927 calls, 0.002 s avg)
|
|
update : 1.36s CPU ( 705 calls, 0.002 s avg)
|
|
last : 0.73s CPU ( 265 calls, 0.003 s avg)
|
|
|
|
h_psi : 15.89s CPU ( 966 calls, 0.016 s avg)
|
|
init : 0.07s CPU ( 966 calls, 0.000 s avg)
|
|
firstfft : 6.27s CPU ( 10045 calls, 0.001 s avg)
|
|
secondfft : 6.16s CPU ( 10045 calls, 0.001 s avg)
|
|
add_vuspsi : 1.31s CPU ( 966 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
ccalbec : 1.63s CPU ( 1002 calls, 0.002 s avg)
|
|
cft3 : 0.25s CPU ( 327 calls, 0.001 s avg)
|
|
cft3s : 13.99s CPU ( 23960 calls, 0.001 s avg)
|
|
davcio : 0.01s CPU ( 1116 calls, 0.000 s avg)
|
|
|