mirror of https://gitlab.com/QEF/q-e.git
1794 lines
67 KiB
Plaintext
1794 lines
67 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:36:57
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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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Waiting for input...
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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 0.18 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 0.28 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 0.43 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 0.58 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 0.69 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 0.78 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 0.91 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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1412 -2.000000 -2.000000 -2.000000 0.223320E-05 0.125486E-21
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1413 -2.000000 -2.000000 2.000000 0.223320E-05 -0.125486E-21
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1414 -2.000000 2.000000 -2.000000 0.223320E-05 0.125486E-21
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1415 -2.000000 2.000000 2.000000 0.223320E-05 -0.125486E-21
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1416 2.000000 -2.000000 -2.000000 0.223320E-05 0.125486E-21
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1417 2.000000 -2.000000 2.000000 0.223320E-05 -0.125486E-21
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1418 2.000000 2.000000 -2.000000 0.223320E-05 0.125486E-21
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1419 2.000000 2.000000 2.000000 0.223320E-05 -0.125486E-21
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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 1.87 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 1.98 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 2.08 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 2.18 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 2.28 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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1412 -2.000000 -2.000000 -2.000000 0.107271E-04 0.501945E-21
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1413 -2.000000 -2.000000 2.000000 0.107271E-04 -0.501945E-21
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1414 -2.000000 2.000000 -2.000000 0.107271E-04 0.501945E-21
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1415 -2.000000 2.000000 2.000000 0.107271E-04 -0.501945E-21
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1416 2.000000 -2.000000 -2.000000 0.107271E-04 0.501945E-21
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1417 2.000000 -2.000000 2.000000 0.107271E-04 -0.501945E-21
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1418 2.000000 2.000000 -2.000000 0.107271E-04 0.501945E-21
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1419 2.000000 2.000000 2.000000 0.107271E-04 -0.501945E-21
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total cpu time spent up to now is 2.37 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
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000283
|
|
|
|
negative rho (up, down): 0.305E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.43 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 = 8.3
|
|
|
|
negative rho (up, down): 0.194E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.67 secs
|
|
|
|
total energy = -29.22041344 Ry
|
|
Harris-Foulkes estimate = -29.22275005 Ry
|
|
estimated scf accuracy < 0.00588951 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.80E-05, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 0.138E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.77 secs
|
|
|
|
total energy = -29.22102838 Ry
|
|
Harris-Foulkes estimate = -29.22154791 Ry
|
|
estimated scf accuracy < 0.00158377 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
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 2.89 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 3.00 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 3.09 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 3.19 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 3.30 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
|
|
1412 -2.000000 -2.000000 -2.000000 0.593156E-05 0.501945E-21
|
|
1413 -2.000000 -2.000000 2.000000 0.593156E-05 -0.501945E-21
|
|
1414 -2.000000 2.000000 -2.000000 0.593156E-05 0.501945E-21
|
|
1415 -2.000000 2.000000 2.000000 0.593156E-05 -0.501945E-21
|
|
1416 2.000000 -2.000000 -2.000000 0.593156E-05 0.501945E-21
|
|
1417 2.000000 -2.000000 2.000000 0.593156E-05 -0.501945E-21
|
|
1418 2.000000 2.000000 -2.000000 0.593156E-05 0.501945E-21
|
|
1419 2.000000 2.000000 2.000000 0.593156E-05 -0.501945E-21
|
|
|
|
total cpu time spent up to now is 3.39 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 3.45 secs
|
|
|
|
per-process dynamical memory: 3.7 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 3.59 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 3.70 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 3.81 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 3.91 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
|
|
1412 -2.000000 -2.000000 -2.000000 0.558184E-05 0.501945E-21
|
|
1413 -2.000000 -2.000000 2.000000 0.558184E-05 -0.501945E-21
|
|
1414 -2.000000 2.000000 -2.000000 0.558184E-05 0.501945E-21
|
|
1415 -2.000000 2.000000 2.000000 0.558184E-05 -0.501945E-21
|
|
1416 2.000000 -2.000000 -2.000000 0.558184E-05 0.501945E-21
|
|
1417 2.000000 -2.000000 2.000000 0.558184E-05 -0.501945E-21
|
|
1418 2.000000 2.000000 -2.000000 0.558184E-05 0.501945E-21
|
|
1419 2.000000 2.000000 2.000000 0.558184E-05 -0.501945E-21
|
|
|
|
total cpu time spent up to now is 4.00 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 -2.091456421
|
|
Al 0.000000000 0.000000000 -1.411191120
|
|
Al 0.500000000 0.500000000 -0.700672927
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.700672927
|
|
Al 0.000000000 0.000000000 1.411191120
|
|
Al 0.500000000 0.500000000 2.091456421
|
|
|
|
|
|
|
|
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= -0.000284
|
|
|
|
negative rho (up, down): 0.207E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.06 secs
|
|
|
|
per-process dynamical memory: 3.7 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.947E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.21 secs
|
|
|
|
total energy = -29.22180999 Ry
|
|
Harris-Foulkes estimate = -29.22193067 Ry
|
|
estimated scf accuracy < 0.00025771 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.855E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.34 secs
|
|
|
|
total energy = -29.22163559 Ry
|
|
Harris-Foulkes estimate = -29.22214592 Ry
|
|
estimated scf accuracy < 0.00572048 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.618E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.45 secs
|
|
|
|
total energy = -29.22189594 Ry
|
|
Harris-Foulkes estimate = -29.22192401 Ry
|
|
estimated scf accuracy < 0.00022390 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.588E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.54 secs
|
|
|
|
total energy = -29.22190958 Ry
|
|
Harris-Foulkes estimate = -29.22190920 Ry
|
|
estimated scf accuracy < 0.00000298 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.42E-08, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 4.65 secs
|
|
|
|
total energy = -29.22191022 Ry
|
|
Harris-Foulkes estimate = -29.22191039 Ry
|
|
estimated scf accuracy < 0.00000223 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-08, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 4.76 secs
|
|
|
|
total energy = -29.22191054 Ry
|
|
Harris-Foulkes estimate = -29.22191070 Ry
|
|
estimated scf accuracy < 0.00000229 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 4.84 secs
|
|
|
|
total energy = -29.22191052 Ry
|
|
Harris-Foulkes estimate = -29.22191059 Ry
|
|
estimated scf accuracy < 0.00000043 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.04E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 4.95 secs
|
|
|
|
total energy = -29.22191057 Ry
|
|
Harris-Foulkes estimate = -29.22191059 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.06E-10, avg # of iterations = 1.3
|
|
1412 -2.000000 -2.000000 -2.000000 0.564959E-05 0.501945E-21
|
|
1413 -2.000000 -2.000000 2.000000 0.564959E-05 -0.501945E-21
|
|
1414 -2.000000 2.000000 -2.000000 0.564959E-05 0.501945E-21
|
|
1415 -2.000000 2.000000 2.000000 0.564959E-05 -0.501945E-21
|
|
1416 2.000000 -2.000000 -2.000000 0.564959E-05 0.501945E-21
|
|
1417 2.000000 -2.000000 2.000000 0.564959E-05 -0.501945E-21
|
|
1418 2.000000 2.000000 -2.000000 0.564959E-05 0.501945E-21
|
|
1419 2.000000 2.000000 2.000000 0.564959E-05 -0.501945E-21
|
|
|
|
total cpu time spent up to now is 5.03 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1704 -6.6690 -5.8673 -4.6424 -3.1396 -1.4225 0.5741 1.8523
|
|
4.4615 5.4282 5.8692 6.2993 6.5805 7.1739 7.5342
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8468 -4.3532 -3.5670 -2.3643 -0.8917 -0.3474 0.1072 0.8288
|
|
0.8889 2.0512 2.7759 3.5295 3.9454 5.2021 6.6040
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5797 -2.0987 -1.3289 -0.1478 1.2374 1.2936 1.6774 2.3823
|
|
2.6267 2.7745 3.3950 3.5045 3.9902 4.9179 4.9899
|
|
|
|
the Fermi energy is 3.4519 ev
|
|
|
|
! total energy = -29.22191057 Ry
|
|
Harris-Foulkes estimate = -29.22191058 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -188.48286310 Ry
|
|
hartree contribution = 100.95781853 Ry
|
|
xc contribution = -11.24883685 Ry
|
|
ewald contribution = 69.55548924 Ry
|
|
smearing contrib. (-TS) = -0.00351838 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00079491
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00741228
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00049305
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00049305
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00741228
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00079491
|
|
|
|
Total force = 0.010566 Total SCF correction = 0.000203
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -29.2215164021 Ry
|
|
energy new = -29.2219105657 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.1437999345 bohr
|
|
new conv_thr = 0.0000003942 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.077767982
|
|
Al 0.000000000 0.000000000 -1.397822282
|
|
Al 0.500000000 0.500000000 -0.699441138
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.699441138
|
|
Al 0.000000000 0.000000000 1.397822282
|
|
Al 0.500000000 0.500000000 2.077767982
|
|
|
|
|
|
|
|
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= -0.000293
|
|
|
|
negative rho (up, down): 0.141E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.09 secs
|
|
|
|
per-process dynamical memory: 3.7 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): 0.805E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.29 secs
|
|
|
|
total energy = -29.22159902 Ry
|
|
Harris-Foulkes estimate = -29.22299886 Ry
|
|
estimated scf accuracy < 0.00294489 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.40E-05, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.742E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.41 secs
|
|
|
|
total energy = -29.21923296 Ry
|
|
Harris-Foulkes estimate = -29.22603360 Ry
|
|
estimated scf accuracy < 0.08064872 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.40E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.556E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.53 secs
|
|
|
|
total energy = -29.22268998 Ry
|
|
Harris-Foulkes estimate = -29.22286920 Ry
|
|
estimated scf accuracy < 0.00119270 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.68E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 0.186E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.62 secs
|
|
|
|
total energy = -29.22277997 Ry
|
|
Harris-Foulkes estimate = -29.22277730 Ry
|
|
estimated scf accuracy < 0.00002421 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.15E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.336E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.73 secs
|
|
|
|
total energy = -29.22278509 Ry
|
|
Harris-Foulkes estimate = -29.22278393 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): 0.258E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.82 secs
|
|
|
|
total energy = -29.22278614 Ry
|
|
Harris-Foulkes estimate = -29.22278660 Ry
|
|
estimated scf accuracy < 0.00000509 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.42E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 5.91 secs
|
|
|
|
total energy = -29.22278609 Ry
|
|
Harris-Foulkes estimate = -29.22278627 Ry
|
|
estimated scf accuracy < 0.00000123 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.84E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 6.02 secs
|
|
|
|
total energy = -29.22278632 Ry
|
|
Harris-Foulkes estimate = -29.22278635 Ry
|
|
estimated scf accuracy < 0.00000047 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.22E-09, avg # of iterations = 1.0
|
|
1412 -2.000000 -2.000000 -2.000000 0.549644E-05 0.501945E-21
|
|
1413 -2.000000 -2.000000 2.000000 0.549644E-05 -0.501945E-21
|
|
1414 -2.000000 2.000000 -2.000000 0.549644E-05 0.501945E-21
|
|
1415 -2.000000 2.000000 2.000000 0.549644E-05 -0.501945E-21
|
|
1416 2.000000 -2.000000 -2.000000 0.549644E-05 0.501945E-21
|
|
1417 2.000000 -2.000000 2.000000 0.549644E-05 -0.501945E-21
|
|
1418 2.000000 2.000000 -2.000000 0.549644E-05 0.501945E-21
|
|
1419 2.000000 2.000000 2.000000 0.549644E-05 -0.501945E-21
|
|
|
|
total cpu time spent up to now is 6.10 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2351 -6.7353 -5.8833 -4.6596 -3.1627 -1.4122 0.5996 1.8793
|
|
4.5152 5.3602 5.7983 6.3331 6.5641 7.1273 7.5638
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9114 -4.4196 -3.5837 -2.3827 -0.9173 -0.4125 0.0395 0.8381
|
|
0.8727 2.0317 2.7961 3.5076 3.9709 5.2096 6.6540
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6448 -2.1659 -1.3463 -0.1675 1.1709 1.2652 1.6081 2.3652
|
|
2.5603 2.7410 3.3701 3.4829 3.9731 4.8802 5.0129
|
|
|
|
the Fermi energy is 3.4374 ev
|
|
|
|
! total energy = -29.22278609 Ry
|
|
Harris-Foulkes estimate = -29.22278633 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -192.96396577 Ry
|
|
hartree contribution = 103.18672692 Ry
|
|
xc contribution = -11.26807441 Ry
|
|
ewald contribution = 71.82589068 Ry
|
|
smearing contrib. (-TS) = -0.00336351 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00006741
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00396213
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00197222
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00197222
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00396213
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00006741
|
|
|
|
Total force = 0.006260 Total SCF correction = 0.000829
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -29.2219105657 Ry
|
|
energy new = -29.2227860897 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.1502038512 bohr
|
|
new conv_thr = 0.0000003962 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.063519665
|
|
Al 0.000000000 0.000000000 -1.383905134
|
|
Al 0.500000000 0.500000000 -0.697346743
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.697346743
|
|
Al 0.000000000 0.000000000 1.383905134
|
|
Al 0.500000000 0.500000000 2.063519665
|
|
|
|
|
|
|
|
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= -0.000299
|
|
|
|
negative rho (up, down): 0.152E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.16 secs
|
|
|
|
per-process dynamical memory: 3.7 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): 0.859E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.36 secs
|
|
|
|
total energy = -29.22154764 Ry
|
|
Harris-Foulkes estimate = -29.22329981 Ry
|
|
estimated scf accuracy < 0.00364538 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.74E-05, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.794E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.48 secs
|
|
|
|
total energy = -29.21825594 Ry
|
|
Harris-Foulkes estimate = -29.22772406 Ry
|
|
estimated scf accuracy < 0.11547532 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.74E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.591E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.60 secs
|
|
|
|
total energy = -29.22301599 Ry
|
|
Harris-Foulkes estimate = -29.22312423 Ry
|
|
estimated scf accuracy < 0.00061047 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.91E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.202E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.69 secs
|
|
|
|
total energy = -29.22307489 Ry
|
|
Harris-Foulkes estimate = -29.22307190 Ry
|
|
estimated scf accuracy < 0.00002599 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.24E-07, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 0.309E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.79 secs
|
|
|
|
total energy = -29.22307936 Ry
|
|
Harris-Foulkes estimate = -29.22307745 Ry
|
|
estimated scf accuracy < 0.00000663 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.16E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 0.156E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.89 secs
|
|
|
|
total energy = -29.22307993 Ry
|
|
Harris-Foulkes estimate = -29.22308014 Ry
|
|
estimated scf accuracy < 0.00000115 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.47E-09, avg # of iterations = 1.3
|
|
1412 -2.000000 -2.000000 -2.000000 0.512373E-05 -0.125486E-21
|
|
1413 -2.000000 -2.000000 2.000000 0.512373E-05 0.125486E-21
|
|
1414 -2.000000 2.000000 -2.000000 0.512373E-05 -0.125486E-21
|
|
1415 -2.000000 2.000000 2.000000 0.512373E-05 0.125486E-21
|
|
1416 2.000000 -2.000000 -2.000000 0.512373E-05 -0.125486E-21
|
|
1417 2.000000 -2.000000 2.000000 0.512373E-05 0.125486E-21
|
|
1418 2.000000 2.000000 -2.000000 0.512373E-05 -0.125486E-21
|
|
1419 2.000000 2.000000 2.000000 0.512373E-05 0.125486E-21
|
|
|
|
total cpu time spent up to now is 6.97 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3066 -6.8041 -5.9024 -4.6780 -3.1842 -1.4020 0.6256 1.9084
|
|
4.5698 5.2846 5.7239 6.3633 6.5441 7.0752 7.5970
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9827 -4.4886 -3.6035 -2.4024 -0.9418 -0.4843 -0.0309 0.8473
|
|
0.8533 2.0109 2.8164 3.4876 3.9981 5.2166 6.7045
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7168 -2.2359 -1.3670 -0.1886 1.0971 1.2378 1.5356 2.3446
|
|
2.4872 2.7008 3.3495 3.4598 3.9528 4.8440 5.0364
|
|
|
|
the Fermi energy is 3.4240 ev
|
|
|
|
! total energy = -29.22308010 Ry
|
|
Harris-Foulkes estimate = -29.22308004 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -197.73876861 Ry
|
|
hartree contribution = 105.56368523 Ry
|
|
xc contribution = -11.28851156 Ry
|
|
ewald contribution = 74.24393240 Ry
|
|
smearing contrib. (-TS) = -0.00341756 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00111529
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00011220
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00457377
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00457377
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00011220
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00111529
|
|
|
|
Total force = 0.006660 Total SCF correction = 0.000219
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -29.2227860897 Ry
|
|
energy new = -29.2230801031 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0218385581 bohr
|
|
new conv_thr = 0.0000002940 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.065633896
|
|
Al 0.000000000 0.000000000 -1.385516179
|
|
Al 0.500000000 0.500000000 -0.696157967
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.696157967
|
|
Al 0.000000000 0.000000000 1.385516179
|
|
Al 0.500000000 0.500000000 2.065633896
|
|
|
|
|
|
|
|
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= -0.000298
|
|
|
|
negative rho (up, down): 0.363E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.03 secs
|
|
|
|
per-process dynamical memory: 3.7 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): 0.109E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.16 secs
|
|
|
|
total energy = -29.22311937 Ry
|
|
Harris-Foulkes estimate = -29.22315076 Ry
|
|
estimated scf accuracy < 0.00006842 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.26E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.721E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.27 secs
|
|
|
|
total energy = -29.22311242 Ry
|
|
Harris-Foulkes estimate = -29.22315833 Ry
|
|
estimated scf accuracy < 0.00027271 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.26E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.418E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.37 secs
|
|
|
|
total energy = -29.22312861 Ry
|
|
Harris-Foulkes estimate = -29.22315511 Ry
|
|
estimated scf accuracy < 0.00031156 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.26E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.132E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.47 secs
|
|
|
|
total energy = -29.22314180 Ry
|
|
Harris-Foulkes estimate = -29.22314173 Ry
|
|
estimated scf accuracy < 0.00000060 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.85E-09, avg # of iterations = 2.7
|
|
1412 -2.000000 -2.000000 -2.000000 0.525796E-05 0.501945E-21
|
|
1413 -2.000000 -2.000000 2.000000 0.525796E-05 -0.501945E-21
|
|
1414 -2.000000 2.000000 -2.000000 0.525796E-05 0.501945E-21
|
|
1415 -2.000000 2.000000 2.000000 0.525796E-05 -0.501945E-21
|
|
1416 2.000000 -2.000000 -2.000000 0.525796E-05 0.501945E-21
|
|
1417 2.000000 -2.000000 2.000000 0.525796E-05 -0.501945E-21
|
|
1418 2.000000 2.000000 -2.000000 0.525796E-05 0.501945E-21
|
|
1419 2.000000 2.000000 2.000000 0.525796E-05 -0.501945E-21
|
|
|
|
total cpu time spent up to now is 7.57 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3000 -6.7890 -5.9022 -4.6764 -3.1797 -1.4056 0.6209 1.9030
|
|
4.5627 5.2919 5.7406 6.3596 6.5440 7.0785 7.5921
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9761 -4.4735 -3.6032 -2.4006 -0.9371 -0.4772 -0.0155 0.8439
|
|
0.8535 2.0130 2.8130 3.4916 3.9927 5.2131 6.6981
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7100 -2.2206 -1.3666 -0.1866 1.1041 1.2430 1.5517 2.3447
|
|
2.4944 2.7087 3.3532 3.4620 3.9535 4.8519 5.0325
|
|
|
|
the Fermi energy is 3.4261 ev
|
|
|
|
! total energy = -29.22314197 Ry
|
|
Harris-Foulkes estimate = -29.22314189 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -197.18940479 Ry
|
|
hartree contribution = 105.29120905 Ry
|
|
xc contribution = -11.28541370 Ry
|
|
ewald contribution = 73.96392411 Ry
|
|
smearing contrib. (-TS) = -0.00345664 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00075312
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00085783
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00328798
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00328798
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00085783
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00075312
|
|
|
|
Total force = 0.004922 Total SCF correction = 0.000260
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 6
|
|
|
|
energy old = -29.2230801031 Ry
|
|
energy new = -29.2231419673 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0655156743 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.061941989
|
|
Al 0.000000000 0.000000000 -1.380041326
|
|
Al 0.500000000 0.500000000 -0.690439273
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.690439273
|
|
Al 0.000000000 0.000000000 1.380041326
|
|
Al 0.500000000 0.500000000 2.061941989
|
|
|
|
|
|
|
|
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= -0.000295
|
|
|
|
negative rho (up, down): 0.165E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.63 secs
|
|
|
|
per-process dynamical memory: 3.7 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.3
|
|
|
|
negative rho (up, down): 0.746E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.80 secs
|
|
|
|
total energy = -29.22292998 Ry
|
|
Harris-Foulkes estimate = -29.22331564 Ry
|
|
estimated scf accuracy < 0.00079430 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.78E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.662E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.92 secs
|
|
|
|
total energy = -29.22216143 Ry
|
|
Harris-Foulkes estimate = -29.22439411 Ry
|
|
estimated scf accuracy < 0.02744842 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.78E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.400E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.04 secs
|
|
|
|
total energy = -29.22326993 Ry
|
|
Harris-Foulkes estimate = -29.22328146 Ry
|
|
estimated scf accuracy < 0.00006130 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.92E-07, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 8.13 secs
|
|
|
|
total energy = -29.22327677 Ry
|
|
Harris-Foulkes estimate = -29.22327625 Ry
|
|
estimated scf accuracy < 0.00000576 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.74E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 8.23 secs
|
|
|
|
total energy = -29.22327728 Ry
|
|
Harris-Foulkes estimate = -29.22327727 Ry
|
|
estimated scf accuracy < 0.00000056 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.67E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 8.33 secs
|
|
|
|
total energy = -29.22327737 Ry
|
|
Harris-Foulkes estimate = -29.22327738 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.80E-10, avg # of iterations = 1.3
|
|
1412 -2.000000 -2.000000 -2.000000 0.533018E-05 0.000000E+00
|
|
1413 -2.000000 -2.000000 2.000000 0.533018E-05 0.000000E+00
|
|
1414 -2.000000 2.000000 -2.000000 0.533018E-05 0.000000E+00
|
|
1415 -2.000000 2.000000 2.000000 0.533018E-05 0.000000E+00
|
|
1416 2.000000 -2.000000 -2.000000 0.533018E-05 0.000000E+00
|
|
1417 2.000000 -2.000000 2.000000 0.533018E-05 0.000000E+00
|
|
1418 2.000000 2.000000 -2.000000 0.533018E-05 0.000000E+00
|
|
1419 2.000000 2.000000 2.000000 0.533018E-05 0.000000E+00
|
|
|
|
total cpu time spent up to now is 8.41 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3323 -6.7895 -5.9131 -4.6828 -3.1790 -1.4076 0.6260 1.9093
|
|
4.5816 5.2577 5.7409 6.3713 6.5316 7.0502 7.6082
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0084 -4.4741 -3.6143 -2.4074 -0.9388 -0.5084 -0.0163 0.8418
|
|
0.8424 2.0065 2.8183 3.4917 3.9974 5.2090 6.7161
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7427 -2.2213 -1.3779 -0.1939 1.0708 1.2408 1.5516 2.3326
|
|
2.4628 2.7047 3.3534 3.4543 3.9432 4.8525 5.0386
|
|
|
|
the Fermi energy is 3.4250 ev
|
|
|
|
! total energy = -29.22327738 Ry
|
|
Harris-Foulkes estimate = -29.22327738 Ry
|
|
estimated scf accuracy < 4.2E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.03139553 Ry
|
|
hartree contribution = 106.20781695 Ry
|
|
xc contribution = -11.29069566 Ry
|
|
ewald contribution = 74.89466922 Ry
|
|
smearing contrib. (-TS) = -0.00367236 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00038144
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00002390
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00104846
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00104846
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00002390
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00038144
|
|
|
|
Total force = 0.001578 Total SCF correction = 0.000080
|
|
|
|
number of scf cycles = 9
|
|
number of bfgs steps = 7
|
|
|
|
energy old = -29.2231419673 Ry
|
|
energy new = -29.2232773784 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0148908525 bohr
|
|
new conv_thr = 0.0000001048 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.062276494
|
|
Al 0.000000000 0.000000000 -1.379371899
|
|
Al 0.500000000 0.500000000 -0.688600258
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.688600258
|
|
Al 0.000000000 0.000000000 1.379371899
|
|
Al 0.500000000 0.500000000 2.062276494
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000295
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000293
|
|
|
|
negative rho (up, down): 0.296E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.48 secs
|
|
|
|
per-process dynamical memory: 3.7 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 8.60 secs
|
|
|
|
total energy = -29.22326575 Ry
|
|
Harris-Foulkes estimate = -29.22329370 Ry
|
|
estimated scf accuracy < 0.00005846 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.78E-07, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 8.71 secs
|
|
|
|
total energy = -29.22323311 Ry
|
|
Harris-Foulkes estimate = -29.22333206 Ry
|
|
estimated scf accuracy < 0.00100217 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.78E-07, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 8.81 secs
|
|
|
|
total energy = -29.22328454 Ry
|
|
Harris-Foulkes estimate = -29.22329212 Ry
|
|
estimated scf accuracy < 0.00006808 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.78E-07, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 8.90 secs
|
|
|
|
total energy = -29.22328812 Ry
|
|
Harris-Foulkes estimate = -29.22328814 Ry
|
|
estimated scf accuracy < 0.00000058 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.77E-09, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 9.01 secs
|
|
|
|
total energy = -29.22328827 Ry
|
|
Harris-Foulkes estimate = -29.22328826 Ry
|
|
estimated scf accuracy < 0.00000025 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.18E-09, avg # of iterations = 1.0
|
|
1412 -2.000000 -2.000000 -2.000000 0.538358E-05 0.250973E-21
|
|
1413 -2.000000 -2.000000 2.000000 0.538358E-05 -0.250973E-21
|
|
1414 -2.000000 2.000000 -2.000000 0.538358E-05 0.250973E-21
|
|
1415 -2.000000 2.000000 2.000000 0.538358E-05 -0.250973E-21
|
|
1416 2.000000 -2.000000 -2.000000 0.538358E-05 0.250973E-21
|
|
1417 2.000000 -2.000000 2.000000 0.538358E-05 -0.250973E-21
|
|
1418 2.000000 2.000000 -2.000000 0.538358E-05 0.250973E-21
|
|
1419 2.000000 2.000000 2.000000 0.538358E-05 -0.250973E-21
|
|
|
|
total cpu time spent up to now is 9.09 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3370 -6.7820 -5.9136 -4.6828 -3.1772 -1.4099 0.6245 1.9079
|
|
4.5820 5.2527 5.7493 6.3720 6.5311 7.0447 7.6105
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0131 -4.4667 -3.6147 -2.4074 -0.9375 -0.5125 -0.0087 0.8396
|
|
0.8420 2.0068 2.8174 3.4932 3.9957 5.2061 6.7168
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7474 -2.2137 -1.3783 -0.1939 1.0660 1.2423 1.5596 2.3322
|
|
2.4587 2.7075 3.3554 3.4545 3.9428 4.8558 5.0377
|
|
|
|
the Fermi energy is 3.4259 ev
|
|
|
|
! total energy = -29.22328822 Ry
|
|
Harris-Foulkes estimate = -29.22328828 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.17772125 Ry
|
|
hartree contribution = 106.27962680 Ry
|
|
xc contribution = -11.29022471 Ry
|
|
ewald contribution = 74.96874723 Ry
|
|
smearing contrib. (-TS) = -0.00371630 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00001289
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00002797
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00002010
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00002010
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00002797
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00001289
|
|
|
|
Total force = 0.000052 Total SCF correction = 0.000426
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
bfgs converged in 10 scf cycles and 8 bfgs steps
|
|
(criteria: energy < 0.10E-03, force < 0.10E-02)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -29.2232882250 Ry
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.062276494
|
|
Al 0.000000000 0.000000000 -1.379371899
|
|
Al 0.500000000 0.500000000 -0.688600258
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.688600258
|
|
Al 0.000000000 0.000000000 1.379371899
|
|
Al 0.500000000 0.500000000 2.062276494
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 9.14s CPU time, 9.41s wall time
|
|
|
|
init_run : 0.15s CPU
|
|
electrons : 8.36s CPU ( 10 calls, 0.836 s avg)
|
|
update_pot : 0.09s CPU ( 9 calls, 0.010 s avg)
|
|
forces : 0.12s CPU ( 10 calls, 0.012 s avg)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.13s CPU
|
|
potinit : 0.00s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 6.73s CPU ( 74 calls, 0.091 s avg)
|
|
sum_band : 1.09s CPU ( 74 calls, 0.015 s avg)
|
|
v_of_rho : 0.17s CPU ( 84 calls, 0.002 s avg)
|
|
mix_rho : 0.13s CPU ( 74 calls, 0.002 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.15s CPU ( 477 calls, 0.000 s avg)
|
|
cegterg : 6.55s CPU ( 222 calls, 0.029 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 4.94s CPU ( 846 calls, 0.006 s avg)
|
|
g_psi : 0.16s CPU ( 621 calls, 0.000 s avg)
|
|
cdiaghg : 0.53s CPU ( 816 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.23s CPU ( 846 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
calbec : 0.24s CPU ( 876 calls, 0.000 s avg)
|
|
cft3 : 0.09s CPU ( 281 calls, 0.000 s avg)
|
|
cft3s : 4.78s CPU ( 20950 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 699 calls, 0.000 s avg)
|
|
|