mirror of https://gitlab.com/QEF/q-e.git
1990 lines
70 KiB
Plaintext
1990 lines
70 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17:10:35
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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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.pz-vbc.UPF
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 1.00000 Al( 1.00)
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16 Sym.Ops. (with inversion)
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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 0.17 secs
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per-process dynamical memory: 7.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 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 0.27 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 0.42 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 0.57 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 0.67 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 0.77 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 0.90 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 1.01 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 1.12 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 1.22 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 1.31 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 = -182.00588640 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 1.37 secs
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per-process dynamical memory: 4.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 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 1.66 secs
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total energy = -29.21369832 Ry
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Harris-Foulkes estimate = -29.22047303 Ry
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estimated scf accuracy < 0.01694986 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 1.76 secs
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total energy = -29.21396119 Ry
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Harris-Foulkes estimate = -29.21716231 Ry
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estimated scf accuracy < 0.01057540 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 1.88 secs
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total energy = -29.21219326 Ry
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Harris-Foulkes estimate = -29.22042943 Ry
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estimated scf accuracy < 0.10034717 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 1.99 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 2.09 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 2.19 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 2.30 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 2.39 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 = -194.42311488 Ry
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hartree contribution = 103.89820916 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 = 0.2029358439 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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total cpu time spent up to now is 2.45 secs
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per-process dynamical memory: 3.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 8.3
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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 2.69 secs
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total energy = -29.22041344 Ry
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Harris-Foulkes estimate = -29.22275005 Ry
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estimated scf accuracy < 0.00588951 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 = 2.3
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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 2.80 secs
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total energy = -29.22102838 Ry
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Harris-Foulkes estimate = -29.22154791 Ry
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estimated scf accuracy < 0.00158377 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
|
|
ethr = 7.54E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.117E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.92 secs
|
|
|
|
total energy = -29.22090538 Ry
|
|
Harris-Foulkes estimate = -29.22157629 Ry
|
|
estimated scf accuracy < 0.00468923 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.54E-06, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.852E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.03 secs
|
|
|
|
total energy = -29.22113446 Ry
|
|
Harris-Foulkes estimate = -29.22154335 Ry
|
|
estimated scf accuracy < 0.00465150 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.54E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.166E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.13 secs
|
|
|
|
total energy = -29.22133892 Ry
|
|
Harris-Foulkes estimate = -29.22134087 Ry
|
|
estimated scf accuracy < 0.00005867 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.79E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.282E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.23 secs
|
|
|
|
total energy = -29.22134793 Ry
|
|
Harris-Foulkes estimate = -29.22134561 Ry
|
|
estimated scf accuracy < 0.00000330 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.57E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.34 secs
|
|
|
|
total energy = -29.22134844 Ry
|
|
Harris-Foulkes estimate = -29.22134865 Ry
|
|
estimated scf accuracy < 0.00000112 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.35E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 3.43 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1496 -6.6491 -5.8739 -4.6407 -3.1275 -1.4248 0.5672 1.8457
|
|
4.4440 5.4496 5.8896 6.2880 6.5717 7.1892 7.5236
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8261 -4.3333 -3.5734 -2.3624 -0.8790 -0.3267 0.1273 0.8267
|
|
0.8820 2.0533 2.7710 3.5409 3.9384 5.2014 6.5876
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5589 -2.0786 -1.3353 -0.1455 1.2584 1.3071 1.6974 2.3744
|
|
2.6479 2.7844 3.4037 3.5067 3.9853 4.9368 4.9838
|
|
|
|
the Fermi energy is 3.4570 ev
|
|
|
|
! total energy = -29.22134842 Ry
|
|
Harris-Foulkes estimate = -29.22134852 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -186.99297428 Ry
|
|
hartree contribution = 100.21484725 Ry
|
|
xc contribution = -11.24378528 Ry
|
|
ewald contribution = 68.80429356 Ry
|
|
smearing contrib. (-TS) = -0.00372966 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00032527
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00965740
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00185383
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00185383
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00965740
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00032527
|
|
|
|
Total force = 0.013915 Total SCF correction = 0.000514
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -29.2199601767 Ry
|
|
energy new = -29.2213484167 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0159777705 bohr
|
|
new conv_thr = 0.0000009657 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.096293156
|
|
Al 0.000000000 0.000000000 -1.415350537
|
|
Al 0.500000000 0.500000000 -0.701062195
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.701062195
|
|
Al 0.000000000 0.000000000 1.415350537
|
|
Al 0.500000000 0.500000000 2.096293156
|
|
|
|
|
|
|
|
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): 0.143E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.49 secs
|
|
|
|
per-process dynamical memory: 3.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.651E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.62 secs
|
|
|
|
total energy = -29.22145422 Ry
|
|
Harris-Foulkes estimate = -29.22153158 Ry
|
|
estimated scf accuracy < 0.00016101 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.67E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.589E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.74 secs
|
|
|
|
total energy = -29.22130930 Ry
|
|
Harris-Foulkes estimate = -29.22171681 Ry
|
|
estimated scf accuracy < 0.00514393 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.67E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.291E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.86 secs
|
|
|
|
total energy = -29.22151524 Ry
|
|
Harris-Foulkes estimate = -29.22151710 Ry
|
|
estimated scf accuracy < 0.00001123 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.35E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.162E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.96 secs
|
|
|
|
total energy = -29.22151614 Ry
|
|
Harris-Foulkes estimate = -29.22151668 Ry
|
|
estimated scf accuracy < 0.00000223 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-08, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 4.05 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1500 -6.6471 -5.8605 -4.6363 -3.1333 -1.4273 0.5640 1.8421
|
|
4.4422 5.4495 5.8927 6.2859 6.5879 7.1880 7.5247
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8265 -4.3313 -3.5600 -2.3579 -0.8846 -0.3269 0.1296 0.8244
|
|
0.8958 2.0581 2.7675 3.5357 3.9359 5.1982 6.5859
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5593 -2.0765 -1.3216 -0.1409 1.2582 1.3017 1.7002 2.3898
|
|
2.6475 2.7837 3.4038 3.5122 3.9971 4.9288 4.9808
|
|
|
|
the Fermi energy is 3.4562 ev
|
|
|
|
! total energy = -29.22151640 Ry
|
|
Harris-Foulkes estimate = -29.22151640 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -186.98964009 Ry
|
|
hartree contribution = 100.21599532 Ry
|
|
xc contribution = -11.24214374 Ry
|
|
ewald contribution = 68.79785771 Ry
|
|
smearing contrib. (-TS) = -0.00358560 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00126765
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00820894
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00117352
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00117352
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00820894
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00126765
|
|
|
|
Total force = 0.011863 Total SCF correction = 0.000106
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -29.2213484167 Ry
|
|
energy new = -29.2215164021 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0479333115 bohr
|
|
new conv_thr = 0.0000001680 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.094148162
|
|
Al 0.000000000 0.000000000 -1.409362442
|
|
Al 0.500000000 0.500000000 -0.701685091
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.701685091
|
|
Al 0.000000000 0.000000000 1.409362442
|
|
Al 0.500000000 0.500000000 2.094148162
|
|
|
|
|
|
|
|
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): 0.977E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.11 secs
|
|
|
|
per-process dynamical memory: 3.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.7
|
|
|
|
negative rho (up, down): 0.428E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.28 secs
|
|
|
|
total energy = -29.22180217 Ry
|
|
Harris-Foulkes estimate = -29.22204423 Ry
|
|
estimated scf accuracy < 0.00051397 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.385E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.41 secs
|
|
|
|
total energy = -29.22143861 Ry
|
|
Harris-Foulkes estimate = -29.22246490 Ry
|
|
estimated scf accuracy < 0.01191891 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.249E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.52 secs
|
|
|
|
total energy = -29.22196725 Ry
|
|
Harris-Foulkes estimate = -29.22200368 Ry
|
|
estimated scf accuracy < 0.00026478 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.26E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.109E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.61 secs
|
|
|
|
total energy = -29.22198609 Ry
|
|
Harris-Foulkes estimate = -29.22198731 Ry
|
|
estimated scf accuracy < 0.00000774 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.69E-08, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 0.478E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.72 secs
|
|
|
|
total energy = -29.22198756 Ry
|
|
Harris-Foulkes estimate = -29.22198743 Ry
|
|
estimated scf accuracy < 0.00000139 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.60E-09, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 0.108E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.82 secs
|
|
|
|
total energy = -29.22198763 Ry
|
|
Harris-Foulkes estimate = -29.22198780 Ry
|
|
estimated scf accuracy < 0.00000099 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.72E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 4.92 secs
|
|
|
|
total energy = -29.22198776 Ry
|
|
Harris-Foulkes estimate = -29.22198777 Ry
|
|
estimated scf accuracy < 0.00000022 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.05E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 5.01 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1653 -6.6605 -5.8439 -4.6325 -3.1452 -1.4258 0.5681 1.8457
|
|
4.4555 5.4338 5.8794 6.2936 6.6083 7.1764 7.5334
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8417 -4.3446 -3.5435 -2.3542 -0.8968 -0.3422 0.1161 0.8258
|
|
0.9129 2.0620 2.7699 3.5248 3.9407 5.1978 6.5983
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5746 -2.0900 -1.3050 -0.1373 1.2428 1.2890 1.6871 2.4089
|
|
2.6318 2.7769 3.3981 3.5167 4.0109 4.9100 4.9845
|
|
|
|
the Fermi energy is 3.4530 ev
|
|
|
|
! total energy = -29.22198777 Ry
|
|
Harris-Foulkes estimate = -29.22198777 Ry
|
|
estimated scf accuracy < 7.5E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -188.14447825 Ry
|
|
hartree contribution = 100.79165723 Ry
|
|
xc contribution = -11.24486646 Ry
|
|
ewald contribution = 69.37900383 Ry
|
|
smearing contrib. (-TS) = -0.00330411 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00238982
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00523532
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00050182
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00050182
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00523532
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00238982
|
|
|
|
Total force = 0.008170 Total SCF correction = 0.000120
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -29.2215164021 Ry
|
|
energy new = -29.2219877663 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.1437999345 bohr
|
|
new conv_thr = 0.0000004714 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.082196662
|
|
Al 0.000000000 0.000000000 -1.394374085
|
|
Al 0.500000000 0.500000000 -0.701328340
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.701328340
|
|
Al 0.000000000 0.000000000 1.394374085
|
|
Al 0.500000000 0.500000000 2.082196662
|
|
|
|
|
|
|
|
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
|
|
|
|
total cpu time spent up to now is 5.07 secs
|
|
|
|
per-process dynamical memory: 3.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 6.3
|
|
|
|
negative rho (up, down): 0.667E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.27 secs
|
|
|
|
total energy = -29.22135538 Ry
|
|
Harris-Foulkes estimate = -29.22301375 Ry
|
|
estimated scf accuracy < 0.00348313 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-05, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.614E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.40 secs
|
|
|
|
total energy = -29.21857701 Ry
|
|
Harris-Foulkes estimate = -29.22652290 Ry
|
|
estimated scf accuracy < 0.09447641 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.449E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.51 secs
|
|
|
|
total energy = -29.22262456 Ry
|
|
Harris-Foulkes estimate = -29.22282733 Ry
|
|
estimated scf accuracy < 0.00132964 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.33E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 0.187E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.60 secs
|
|
|
|
total energy = -29.22272867 Ry
|
|
Harris-Foulkes estimate = -29.22272747 Ry
|
|
estimated scf accuracy < 0.00002721 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.132E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.71 secs
|
|
|
|
total energy = -29.22273493 Ry
|
|
Harris-Foulkes estimate = -29.22273301 Ry
|
|
estimated scf accuracy < 0.00000901 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.29E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.439E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.81 secs
|
|
|
|
total energy = -29.22273544 Ry
|
|
Harris-Foulkes estimate = -29.22273624 Ry
|
|
estimated scf accuracy < 0.00000437 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.08E-08, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 5.90 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2276 -6.7235 -5.8422 -4.6415 -3.1722 -1.4171 0.5898 1.8689
|
|
4.5055 5.3681 5.8117 6.3241 6.6128 7.1310 7.5633
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9039 -4.4078 -3.5425 -2.3642 -0.9259 -0.4048 0.0516 0.8337
|
|
0.9147 2.0515 2.7861 3.4995 3.9638 5.2028 6.6448
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6372 -2.1541 -1.3044 -0.1484 1.1787 1.2575 1.6209 2.4117
|
|
2.5681 2.7450 3.3735 3.5054 4.0093 4.8664 5.0040
|
|
|
|
the Fermi energy is 3.4394 ev
|
|
|
|
! total energy = -29.22273578 Ry
|
|
Harris-Foulkes estimate = -29.22273597 Ry
|
|
estimated scf accuracy < 0.00000035 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -192.44383831 Ry
|
|
hartree contribution = 102.93017084 Ry
|
|
xc contribution = -11.26170936 Ry
|
|
ewald contribution = 71.55556164 Ry
|
|
smearing contrib. (-TS) = -0.00292059 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00264667
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00009405
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00404054
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00404054
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00009405
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00264667
|
|
|
|
Total force = 0.006832 Total SCF correction = 0.000929
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -29.2219877663 Ry
|
|
energy new = -29.2227357766 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.1005957085 bohr
|
|
new conv_thr = 0.0000004041 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.071443759
|
|
Al 0.000000000 0.000000000 -1.386603641
|
|
Al 0.500000000 0.500000000 -0.699354132
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.699354132
|
|
Al 0.000000000 0.000000000 1.386603641
|
|
Al 0.500000000 0.500000000 2.071443759
|
|
|
|
|
|
|
|
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): 0.947E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.96 secs
|
|
|
|
per-process dynamical memory: 3.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 0.524E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.15 secs
|
|
|
|
total energy = -29.22234333 Ry
|
|
Harris-Foulkes estimate = -29.22307304 Ry
|
|
estimated scf accuracy < 0.00151695 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.483E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.27 secs
|
|
|
|
total energy = -29.22090781 Ry
|
|
Harris-Foulkes estimate = -29.22502892 Ry
|
|
estimated scf accuracy < 0.05077673 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.358E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.39 secs
|
|
|
|
total energy = -29.22297045 Ry
|
|
Harris-Foulkes estimate = -29.22300796 Ry
|
|
estimated scf accuracy < 0.00021455 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.02E-06, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 0.349E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.48 secs
|
|
|
|
total energy = -29.22299106 Ry
|
|
Harris-Foulkes estimate = -29.22298926 Ry
|
|
estimated scf accuracy < 0.00001193 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.68E-08, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 6.58 secs
|
|
|
|
total energy = -29.22299249 Ry
|
|
Harris-Foulkes estimate = -29.22299258 Ry
|
|
estimated scf accuracy < 0.00000316 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-08, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 6.69 secs
|
|
|
|
total energy = -29.22299297 Ry
|
|
Harris-Foulkes estimate = -29.22299309 Ry
|
|
estimated scf accuracy < 0.00000113 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.38E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 6.77 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2763 -6.7718 -5.8687 -4.6593 -3.1827 -1.4088 0.6101 1.8912
|
|
4.5442 5.3165 5.7591 6.3477 6.5830 7.0959 7.5838
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9525 -4.4563 -3.5695 -2.3830 -0.9385 -0.4539 0.0021 0.8412
|
|
0.8876 2.0316 2.8028 3.4895 3.9838 5.2098 6.6807
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6863 -2.2032 -1.3322 -0.1683 1.1283 1.2427 1.5697 2.3824
|
|
2.5183 2.7189 3.3581 3.4832 3.9837 4.8480 5.0223
|
|
|
|
the Fermi energy is 3.4301 ev
|
|
|
|
! total energy = -29.22299283 Ry
|
|
Harris-Foulkes estimate = -29.22299301 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -195.70139292 Ry
|
|
hartree contribution = 104.55296968 Ry
|
|
xc contribution = -11.27710625 Ry
|
|
ewald contribution = 73.20560236 Ry
|
|
smearing contrib. (-TS) = -0.00306569 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00104114
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00118002
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00505205
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00505205
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00118002
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00104114
|
|
|
|
Total force = 0.007483 Total SCF correction = 0.000783
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -29.2227357766 Ry
|
|
energy new = -29.2229928292 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0609623068 bohr
|
|
new conv_thr = 0.0000002571 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.064312458
|
|
Al 0.000000000 0.000000000 -1.383685844
|
|
Al 0.500000000 0.500000000 -0.696765616
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.696765616
|
|
Al 0.000000000 0.000000000 1.383685844
|
|
Al 0.500000000 0.500000000 2.064312458
|
|
|
|
|
|
|
|
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): 0.446E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.83 secs
|
|
|
|
per-process dynamical memory: 3.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.7
|
|
|
|
negative rho (up, down): 0.239E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.01 secs
|
|
|
|
total energy = -29.22308471 Ry
|
|
Harris-Foulkes estimate = -29.22313028 Ry
|
|
estimated scf accuracy < 0.00011818 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.63E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.213E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.12 secs
|
|
|
|
total energy = -29.22304936 Ry
|
|
Harris-Foulkes estimate = -29.22315383 Ry
|
|
estimated scf accuracy < 0.00087679 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.63E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.148E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.22 secs
|
|
|
|
total energy = -29.22310073 Ry
|
|
Harris-Foulkes estimate = -29.22312571 Ry
|
|
estimated scf accuracy < 0.00025831 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.63E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.453E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.32 secs
|
|
|
|
total energy = -29.22311358 Ry
|
|
Harris-Foulkes estimate = -29.22311417 Ry
|
|
estimated scf accuracy < 0.00000746 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.55E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 7.41 secs
|
|
|
|
total energy = -29.22311447 Ry
|
|
Harris-Foulkes estimate = -29.22311411 Ry
|
|
estimated scf accuracy < 0.00000105 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.01E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 7.51 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3058 -6.7980 -5.8991 -4.6758 -3.1835 -1.4034 0.6239 1.9064
|
|
4.5683 5.2855 5.7307 6.3625 6.5479 7.0750 7.5969
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9819 -4.4825 -3.6001 -2.4002 -0.9410 -0.4832 -0.0247 0.8461
|
|
0.8567 2.0133 2.8150 3.4883 3.9963 5.2149 6.7032
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7159 -2.2298 -1.3636 -0.1863 1.0980 1.2387 1.5421 2.3483
|
|
2.4883 2.7038 3.3512 3.4625 3.9558 4.8453 5.0350
|
|
|
|
the Fermi energy is 3.4251 ev
|
|
|
|
! total energy = -29.22311460 Ry
|
|
Harris-Foulkes estimate = -29.22311460 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -197.65046734 Ry
|
|
hartree contribution = 105.51918424 Ry
|
|
xc contribution = -11.28732481 Ry
|
|
ewald contribution = 74.19889187 Ry
|
|
smearing contrib. (-TS) = -0.00339856 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00073573
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00011734
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00423335
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00423335
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00011734
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00073573
|
|
|
|
Total force = 0.006079 Total SCF correction = 0.000366
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 6
|
|
|
|
energy old = -29.2229928292 Ry
|
|
energy new = -29.2231146007 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0245441350 bohr
|
|
new conv_thr = 0.0000001218 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.061873992
|
|
Al 0.000000000 0.000000000 -1.383051930
|
|
Al 0.500000000 0.500000000 -0.694677165
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.694677165
|
|
Al 0.000000000 0.000000000 1.383051930
|
|
Al 0.500000000 0.500000000 2.061873992
|
|
|
|
|
|
|
|
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): 0.526E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.57 secs
|
|
|
|
per-process dynamical memory: 3.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.167E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.71 secs
|
|
|
|
total energy = -29.22315228 Ry
|
|
Harris-Foulkes estimate = -29.22317615 Ry
|
|
estimated scf accuracy < 0.00005372 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.56E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.139E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.82 secs
|
|
|
|
total energy = -29.22311415 Ry
|
|
Harris-Foulkes estimate = -29.22322318 Ry
|
|
estimated scf accuracy < 0.00129800 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.56E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.156E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.92 secs
|
|
|
|
total energy = -29.22316982 Ry
|
|
Harris-Foulkes estimate = -29.22317069 Ry
|
|
estimated scf accuracy < 0.00000689 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.28E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 0.392E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.02 secs
|
|
|
|
total energy = -29.22317017 Ry
|
|
Harris-Foulkes estimate = -29.22317038 Ry
|
|
estimated scf accuracy < 0.00000125 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.94E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 8.11 secs
|
|
|
|
total energy = -29.22317036 Ry
|
|
Harris-Foulkes estimate = -29.22317031 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 8.20 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3174 -6.8029 -5.9145 -4.6834 -3.1812 -1.4026 0.6282 1.9112
|
|
4.5766 5.2734 5.7255 6.3679 6.5298 7.0658 7.6005
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9935 -4.4875 -3.6157 -2.4080 -0.9396 -0.4946 -0.0298 0.8409
|
|
0.8466 2.0052 2.8194 3.4901 3.9997 5.2156 6.7111
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7276 -2.2347 -1.3794 -0.1945 1.0861 1.2397 1.5370 2.3309
|
|
2.4767 2.7003 3.3499 3.4532 3.9420 4.8487 5.0394
|
|
|
|
the Fermi energy is 3.4237 ev
|
|
|
|
! total energy = -29.22317039 Ry
|
|
Harris-Foulkes estimate = -29.22317038 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -198.35308472 Ry
|
|
hartree contribution = 105.86901511 Ry
|
|
xc contribution = -11.29083693 Ry
|
|
ewald contribution = 74.55533920 Ry
|
|
smearing contrib. (-TS) = -0.00360305 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00142492
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00085095
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00303850
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00303850
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00085095
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00142492
|
|
|
|
Total force = 0.004896 Total SCF correction = 0.000162
|
|
|
|
number of scf cycles = 9
|
|
number of bfgs steps = 7
|
|
|
|
energy old = -29.2231146007 Ry
|
|
energy new = -29.2231703902 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0268852748 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.060300965
|
|
Al 0.000000000 0.000000000 -1.381794905
|
|
Al 0.500000000 0.500000000 -0.691711431
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.691711431
|
|
Al 0.000000000 0.000000000 1.381794905
|
|
Al 0.500000000 0.500000000 2.060300965
|
|
|
|
|
|
|
|
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= -0.000297
|
|
|
|
negative rho (up, down): 0.125E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.27 secs
|
|
|
|
per-process dynamical memory: 3.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.225E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.40 secs
|
|
|
|
total energy = -29.22316461 Ry
|
|
Harris-Foulkes estimate = -29.22324345 Ry
|
|
estimated scf accuracy < 0.00016464 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.84E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.187E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.52 secs
|
|
|
|
total energy = -29.22303915 Ry
|
|
Harris-Foulkes estimate = -29.22340660 Ry
|
|
estimated scf accuracy < 0.00421616 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.84E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.981E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.64 secs
|
|
|
|
total energy = -29.22322598 Ry
|
|
Harris-Foulkes estimate = -29.22323500 Ry
|
|
estimated scf accuracy < 0.00006111 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.91E-07, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 0.224E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.73 secs
|
|
|
|
total energy = -29.22323037 Ry
|
|
Harris-Foulkes estimate = -29.22323044 Ry
|
|
estimated scf accuracy < 0.00000144 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.83E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 8.84 secs
|
|
|
|
total energy = -29.22323060 Ry
|
|
Harris-Foulkes estimate = -29.22323056 Ry
|
|
estimated scf accuracy < 0.00000040 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 8.93 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3300 -6.8006 -5.9252 -4.6885 -3.1784 -1.4039 0.6303 1.9138
|
|
4.5837 5.2602 5.7284 6.3728 6.5172 7.0546 7.6059
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0061 -4.4852 -3.6264 -2.4133 -0.9379 -0.5066 -0.0276 0.8300
|
|
0.8453 1.9999 2.8220 3.4923 4.0011 5.2138 6.7179
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7403 -2.2324 -1.3903 -0.2000 1.0732 1.2413 1.5396 2.3189
|
|
2.4646 2.7001 3.3506 3.4469 3.9324 4.8531 5.0420
|
|
|
|
the Fermi energy is 3.4233 ev
|
|
|
|
! total energy = -29.22323064 Ry
|
|
Harris-Foulkes estimate = -29.22323063 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.02862288 Ry
|
|
hartree contribution = 106.20482107 Ry
|
|
xc contribution = -11.29307156 Ry
|
|
ewald contribution = 74.89742067 Ry
|
|
smearing contrib. (-TS) = -0.00377793 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00160024
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00135744
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00142627
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00142627
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00135744
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00160024
|
|
|
|
Total force = 0.003588 Total SCF correction = 0.000074
|
|
|
|
number of scf cycles = 10
|
|
number of bfgs steps = 8
|
|
|
|
energy old = -29.2231703902 Ry
|
|
energy new = -29.2232306364 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0223134814 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.060742483
|
|
Al 0.000000000 0.000000000 -1.380419375
|
|
Al 0.500000000 0.500000000 -0.689110588
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.689110588
|
|
Al 0.000000000 0.000000000 1.380419375
|
|
Al 0.500000000 0.500000000 2.060742483
|
|
|
|
|
|
|
|
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= -0.000294
|
|
|
|
negative rho (up, down): 0.295E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.99 secs
|
|
|
|
per-process dynamical memory: 3.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.209E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.13 secs
|
|
|
|
total energy = -29.22319958 Ry
|
|
Harris-Foulkes estimate = -29.22328826 Ry
|
|
estimated scf accuracy < 0.00018252 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.69E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.155E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.25 secs
|
|
|
|
total energy = -29.22306623 Ry
|
|
Harris-Foulkes estimate = -29.22346211 Ry
|
|
estimated scf accuracy < 0.00442963 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.69E-07, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 9.36 secs
|
|
|
|
total energy = -29.22326827 Ry
|
|
Harris-Foulkes estimate = -29.22328152 Ry
|
|
estimated scf accuracy < 0.00009672 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.61E-07, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 9.45 secs
|
|
|
|
total energy = -29.22327440 Ry
|
|
Harris-Foulkes estimate = -29.22327440 Ry
|
|
estimated scf accuracy < 0.00000106 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.05E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 9.57 secs
|
|
|
|
total energy = -29.22327474 Ry
|
|
Harris-Foulkes estimate = -29.22327481 Ry
|
|
estimated scf accuracy < 0.00000136 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.05E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 9.66 secs
|
|
|
|
total energy = -29.22327469 Ry
|
|
Harris-Foulkes estimate = -29.22327476 Ry
|
|
estimated scf accuracy < 0.00000046 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.18E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 9.75 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3375 -6.7901 -5.9241 -4.6878 -3.1762 -1.4072 0.6283 1.9119
|
|
4.5850 5.2523 5.7402 6.3742 6.5186 7.0460 7.6096
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0135 -4.4748 -3.6253 -2.4126 -0.9365 -0.5133 -0.0170 0.8313
|
|
0.8421 2.0011 2.8208 3.4941 3.9990 5.2096 6.7195
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7479 -2.2219 -1.3891 -0.1993 1.0655 1.2429 1.5509 2.3202
|
|
2.4579 2.7041 3.3533 3.4480 3.9335 4.8569 5.0409
|
|
|
|
the Fermi energy is 3.4246 ev
|
|
|
|
! total energy = -29.22327467 Ry
|
|
Harris-Foulkes estimate = -29.22327475 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.30714345 Ry
|
|
hartree contribution = 106.34603446 Ry
|
|
xc contribution = -11.29244196 Ry
|
|
ewald contribution = 75.03409730 Ry
|
|
smearing contrib. (-TS) = -0.00382102 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00095101
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00103457
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00005589
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00005589
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00103457
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00095101
|
|
|
|
Total force = 0.001989 Total SCF correction = 0.000514
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
number of scf cycles = 11
|
|
number of bfgs steps = 9
|
|
|
|
energy old = -29.2232306364 Ry
|
|
energy new = -29.2232746712 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0118610459 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.061890517
|
|
Al 0.000000000 0.000000000 -1.379598530
|
|
Al 0.500000000 0.500000000 -0.688396942
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.688396942
|
|
Al 0.000000000 0.000000000 1.379598530
|
|
Al 0.500000000 0.500000000 2.061890517
|
|
|
|
|
|
|
|
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= -0.000293
|
|
|
|
negative rho (up, down): 0.486E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.81 secs
|
|
|
|
per-process dynamical memory: 3.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.3
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.91E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 0.166E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.02 secs
|
|
|
|
total energy = -29.22328197 Ry
|
|
Harris-Foulkes estimate = -29.22328996 Ry
|
|
estimated scf accuracy < 0.00001800 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.57E-08, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 0.975E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.12 secs
|
|
|
|
total energy = -29.22328014 Ry
|
|
Harris-Foulkes estimate = -29.22329082 Ry
|
|
estimated scf accuracy < 0.00006079 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.57E-08, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.434E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.23 secs
|
|
|
|
total energy = -29.22328360 Ry
|
|
Harris-Foulkes estimate = -29.22329050 Ry
|
|
estimated scf accuracy < 0.00007899 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.57E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 10.32 secs
|
|
|
|
total energy = -29.22328710 Ry
|
|
Harris-Foulkes estimate = -29.22328713 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 = 2.3
|
|
|
|
total cpu time spent up to now is 10.42 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3385 -6.7834 -5.9174 -4.6848 -3.1770 -1.4101 0.6249 1.9083
|
|
4.5825 5.2512 5.7479 6.3724 6.5266 7.0435 7.6104
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0146 -4.4681 -3.6186 -2.4095 -0.9374 -0.5140 -0.0101 0.8381
|
|
0.8394 2.0046 2.8178 3.4933 3.9959 5.2061 6.7172
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7489 -2.2151 -1.3822 -0.1960 1.0644 1.2424 1.5582 2.3279
|
|
2.4572 2.7066 3.3547 3.4520 3.9394 4.8564 5.0380
|
|
|
|
the Fermi energy is 3.4251 ev
|
|
|
|
! total energy = -29.22328716 Ry
|
|
Harris-Foulkes estimate = -29.22328714 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.23932877 Ry
|
|
hartree contribution = 106.31168155 Ry
|
|
xc contribution = -11.29079530 Ry
|
|
ewald contribution = 74.99891258 Ry
|
|
smearing contrib. (-TS) = -0.00375723 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00023191
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00030874
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00020981
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00020981
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00030874
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00023191
|
|
|
|
Total force = 0.000621 Total SCF correction = 0.000103
|
|
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 = -29.2232871586 Ry
|
|
new unit-cell volume = 1193.24211 a.u.^3 ( 176.82024 Ang^3 )
|
|
|
|
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 -2.061890517
|
|
Al 0.000000000 0.000000000 -1.379598530
|
|
Al 0.500000000 0.500000000 -0.688396942
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.688396942
|
|
Al 0.000000000 0.000000000 1.379598530
|
|
Al 0.500000000 0.500000000 2.061890517
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 10.47s CPU time, 10.75s wall time
|
|
|
|
init_run : 0.15s CPU
|
|
electrons : 9.57s CPU ( 12 calls, 0.798 s avg)
|
|
update_pot : 0.11s CPU ( 11 calls, 0.010 s avg)
|
|
forces : 0.15s CPU ( 12 calls, 0.012 s avg)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.13s CPU
|
|
potinit : 0.00s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 7.72s CPU ( 84 calls, 0.092 s avg)
|
|
sum_band : 1.26s CPU ( 84 calls, 0.015 s avg)
|
|
v_of_rho : 0.20s CPU ( 95 calls, 0.002 s avg)
|
|
mix_rho : 0.13s CPU ( 84 calls, 0.002 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.17s CPU ( 543 calls, 0.000 s avg)
|
|
cegterg : 7.52s CPU ( 252 calls, 0.030 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 5.66s CPU ( 949 calls, 0.006 s avg)
|
|
g_psi : 0.21s CPU ( 694 calls, 0.000 s avg)
|
|
cdiaghg : 0.60s CPU ( 910 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.24s CPU ( 949 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
calbec : 0.29s CPU ( 985 calls, 0.000 s avg)
|
|
cft3 : 0.11s CPU ( 321 calls, 0.000 s avg)
|
|
cft3s : 5.49s CPU ( 23510 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 795 calls, 0.000 s avg)
|
|
|