mirror of https://gitlab.com/QEF/q-e.git
2925 lines
104 KiB
Plaintext
2925 lines
104 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:30
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial version
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Reading input from relax2.in
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 109 109 37 6689 6689 1411
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bravais-lattice index = 6
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lattice parameter (alat) = 5.3033 a.u.
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unit-cell volume = 1193.2421 (a.u.)^3
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number of atoms/cell = 7
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number of atomic types = 1
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number of electrons = 21.00
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number of Kohn-Sham states= 15
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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nstep = 50
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celldm(1)= 5.303300 celldm(2)= 0.000000 celldm(3)= 8.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 8.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 0.125000 )
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PseudoPot. # 1 for Al read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 1.00000 Al( 1.00)
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16 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.5000000 0.5000000 -2.1213200 )
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2 Al tau( 2) = ( 0.0000000 0.0000000 -1.4142130 )
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3 Al tau( 3) = ( 0.5000000 0.5000000 -0.7071070 )
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4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
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5 Al tau( 5) = ( 0.5000000 0.5000000 0.7071070 )
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6 Al tau( 6) = ( 0.0000000 0.0000000 1.4142130 )
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7 Al tau( 7) = ( 0.5000000 0.5000000 2.1213200 )
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number of k points= 3 Methfessel-Paxton smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000
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k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 1.0000000
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k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.5000000
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Dense grid: 6689 G-vectors FFT dimensions: ( 12, 12, 96)
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Estimated max dynamical RAM per process > 6.60 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000275
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starting charge 20.98560, renormalised to 21.00000
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negative rho (up, down): 2.756E-04 0.000E+00
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Starting wfc are 28 randomized atomic wfcs
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 3.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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negative rho (up, down): 1.871E-04 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -28.85221141 Ry
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Harris-Foulkes estimate = -29.29340698 Ry
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estimated scf accuracy < 0.92873941 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 = 4.42E-03, avg # of iterations = 4.0
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total cpu time spent up to now is 0.3 secs
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total energy = -27.68024365 Ry
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Harris-Foulkes estimate = -30.53400996 Ry
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estimated scf accuracy < 39.10561646 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 = 4.42E-03, avg # of iterations = 4.7
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total cpu time spent up to now is 0.5 secs
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total energy = -29.21379581 Ry
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Harris-Foulkes estimate = -29.23657710 Ry
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estimated scf accuracy < 0.23755208 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 = 1.13E-03, avg # of iterations = 1.3
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total cpu time spent up to now is 0.5 secs
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total energy = -29.21561639 Ry
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Harris-Foulkes estimate = -29.22399168 Ry
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estimated scf accuracy < 0.04594646 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 = 2.19E-04, avg # of iterations = 3.0
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total cpu time spent up to now is 0.6 secs
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total energy = -29.21943300 Ry
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Harris-Foulkes estimate = -29.22031634 Ry
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estimated scf accuracy < 0.00650836 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 = 3.10E-05, avg # of iterations = 2.3
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total cpu time spent up to now is 0.7 secs
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total energy = -29.21991273 Ry
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Harris-Foulkes estimate = -29.21994391 Ry
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estimated scf accuracy < 0.00082029 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 = 3.91E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 0.8 secs
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total energy = -29.21995477 Ry
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Harris-Foulkes estimate = -29.21996819 Ry
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estimated scf accuracy < 0.00009068 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 = 4.32E-07, avg # of iterations = 2.3
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total cpu time spent up to now is 0.9 secs
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total energy = -29.21995746 Ry
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Harris-Foulkes estimate = -29.21996109 Ry
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estimated scf accuracy < 0.00002386 Ry
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iteration # 9 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.14E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 1.0 secs
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total energy = -29.21995993 Ry
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Harris-Foulkes estimate = -29.21996102 Ry
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estimated scf accuracy < 0.00000885 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 = 4.21E-08, avg # of iterations = 1.3
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total cpu time spent up to now is 1.0 secs
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total energy = -29.21996046 Ry
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Harris-Foulkes estimate = -29.21996045 Ry
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estimated scf accuracy < 0.00000006 Ry
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iteration # 11 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.87E-10, avg # of iterations = 4.0
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total cpu time spent up to now is 1.1 secs
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total energy = -29.21996048 Ry
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Harris-Foulkes estimate = -29.21996052 Ry
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estimated scf accuracy < 0.00000033 Ry
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iteration # 12 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.87E-10, avg # of iterations = 2.7
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total cpu time spent up to now is 1.2 secs
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total energy = -29.21996050 Ry
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Harris-Foulkes estimate = -29.21996050 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 13 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 9.89E-11, avg # of iterations = 1.7
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total cpu time spent up to now is 1.3 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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-7.0788 -6.5549 -5.7171 -4.5660 -3.1468 -1.4536 0.5133 1.7887
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4.3700 5.5246 5.9956 6.2186 6.7549 7.2262 7.5006
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.7553 -4.2389 -3.4158 -2.2854 -0.8943 -0.2549 0.2241 0.8007
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1.0426 2.1355 2.7204 3.5260 3.8937 5.1679 6.5175
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.4877 -1.9829 -1.1748 -0.0654 1.2965 1.3319 1.7996 2.5507
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2.7203 2.8088 3.4484 3.5990 4.1264 4.9123 4.9359
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the Fermi energy is 3.4735 ev
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! total energy = -29.21996050 Ry
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Harris-Foulkes estimate = -29.21996050 Ry
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estimated scf accuracy < 4.6E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -182.01253255 Ry
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hartree contribution = 97.74834220 Ry
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xc contribution = -11.20678862 Ry
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ewald contribution = 66.25386160 Ry
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smearing contrib. (-TS) = -0.00284313 Ry
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convergence has been achieved in 13 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.01013774
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00112627
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atom 3 type 1 force = 0.00000000 0.00000000 0.00255585
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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 -0.00255585
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atom 6 type 1 force = 0.00000000 0.00000000 0.00112627
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atom 7 type 1 force = 0.00000000 0.00000000 -0.01013774
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Total force = 0.014871 Total SCF correction = 0.000029
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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 = -29.2199605024 Ry
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new trust radius = 0.0101377419 bohr
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new conv_thr = 0.0000000100 Ry
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ATOMIC_POSITIONS (alat)
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Al 0.500000000 0.500000000 -2.119408409
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Al 0.000000000 0.000000000 -1.414425372
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Al 0.500000000 0.500000000 -0.706625064
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.706625064
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Al 0.000000000 0.000000000 1.414425372
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Al 0.500000000 0.500000000 2.119408409
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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= -0.000280
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negative rho (up, down): 1.784E-06 0.000E+00
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total cpu time spent up to now is 1.4 secs
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per-process dynamical memory: 4.2 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 = 2.7
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 6.16E-08, avg # of iterations = 2.0
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negative rho (up, down): 2.914E-07 0.000E+00
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total cpu time spent up to now is 1.6 secs
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total energy = -29.22017129 Ry
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Harris-Foulkes estimate = -29.22017637 Ry
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estimated scf accuracy < 0.00001296 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 = 6.17E-08, avg # of iterations = 2.7
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negative rho (up, down): 1.173E-07 0.000E+00
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total cpu time spent up to now is 1.7 secs
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total energy = -29.22017070 Ry
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Harris-Foulkes estimate = -29.22017413 Ry
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estimated scf accuracy < 0.00001362 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 = 6.17E-08, avg # of iterations = 2.0
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negative rho (up, down): 2.738E-08 0.000E+00
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total cpu time spent up to now is 1.7 secs
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total energy = -29.22016996 Ry
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Harris-Foulkes estimate = -29.22017641 Ry
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estimated scf accuracy < 0.00007894 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 = 6.17E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 1.8 secs
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total energy = -29.22017324 Ry
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Harris-Foulkes estimate = -29.22017352 Ry
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estimated scf accuracy < 0.00000185 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 = 8.82E-09, avg # of iterations = 1.7
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total cpu time spent up to now is 1.9 secs
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total energy = -29.22017342 Ry
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Harris-Foulkes estimate = -29.22017339 Ry
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estimated scf accuracy < 0.00000012 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 = 5.48E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 2.0 secs
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total energy = -29.22017344 Ry
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Harris-Foulkes estimate = -29.22017343 Ry
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estimated scf accuracy < 0.00000001 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 = 6.68E-11, avg # of iterations = 2.3
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total cpu time spent up to now is 2.0 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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-7.0838 -6.5614 -5.7285 -4.5718 -3.1456 -1.4515 0.5171 1.7927
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4.3755 5.5194 5.9886 6.2244 6.7417 7.2241 7.5026
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.7604 -4.2454 -3.4272 -2.2913 -0.8933 -0.2600 0.2175 0.8026
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1.0309 2.1292 2.7240 3.5269 3.8967 5.1704 6.5227
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.4928 -1.9895 -1.1865 -0.0716 1.2972 1.3267 1.7927 2.5380
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2.7152 2.8076 3.4448 3.5919 4.1161 4.9139 4.9393
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the Fermi energy is 3.4722 ev
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! total energy = -29.22017344 Ry
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Harris-Foulkes estimate = -29.22017344 Ry
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estimated scf accuracy < 7.7E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -182.37596092 Ry
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hartree contribution = 97.92891243 Ry
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xc contribution = -11.20942485 Ry
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ewald contribution = 66.43919263 Ry
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smearing contrib. (-TS) = -0.00289273 Ry
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convergence has been achieved in 7 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00948799
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00038799
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atom 3 type 1 force = 0.00000000 0.00000000 0.00221929
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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 -0.00221929
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atom 6 type 1 force = 0.00000000 0.00000000 0.00038799
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atom 7 type 1 force = 0.00000000 0.00000000 -0.00948799
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Total force = 0.013791 Total SCF correction = 0.000126
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -29.2199605024 Ry
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energy new = -29.2201734371 Ry
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CASE: energy _new < energy _old
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WARNING: bfgs curvature condition failed, Theta= 0.865
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new trust radius = 0.0111515161 bohr
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new conv_thr = 0.0000000002 Ry
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ATOMIC_POSITIONS (alat)
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Al 0.500000000 0.500000000 -2.117305658
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Al 0.000000000 0.000000000 -1.414555684
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Al 0.500000000 0.500000000 -0.706121724
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.706121724
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Al 0.000000000 0.000000000 1.414555684
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Al 0.500000000 0.500000000 2.117305658
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Writing output data file pwscf.save
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Check: negative starting charge= -0.000280
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.000284
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negative rho (up, down): 2.258E-06 0.000E+00
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total cpu time spent up to now is 2.1 secs
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per-process dynamical memory: 4.3 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 = 2.7
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|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.08E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 3.999E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -29.22038570 Ry
|
|
Harris-Foulkes estimate = -29.22039148 Ry
|
|
estimated scf accuracy < 0.00001471 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.00E-08, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 2.491E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -29.22038220 Ry
|
|
Harris-Foulkes estimate = -29.22039091 Ry
|
|
estimated scf accuracy < 0.00006324 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.00E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.307E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -29.22038625 Ry
|
|
Harris-Foulkes estimate = -29.22039016 Ry
|
|
estimated scf accuracy < 0.00004756 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.00E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -29.22038818 Ry
|
|
Harris-Foulkes estimate = -29.22038841 Ry
|
|
estimated scf accuracy < 0.00000126 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.02E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -29.22038835 Ry
|
|
Harris-Foulkes estimate = -29.22038832 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.34E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -29.22038838 Ry
|
|
Harris-Foulkes estimate = -29.22038837 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.31E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -29.22038838 Ry
|
|
Harris-Foulkes estimate = -29.22038838 Ry
|
|
estimated scf accuracy < 4.8E-09 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.26E-11, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.0895 -6.5687 -5.7406 -4.5779 -3.1443 -1.4492 0.5214 1.7970
|
|
4.3816 5.5134 5.9806 6.2305 6.7278 7.2215 7.5045
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.7661 -4.2527 -3.4394 -2.2976 -0.8924 -0.2657 0.2101 0.8046
|
|
1.0185 2.1225 2.7279 3.5278 3.9002 5.1730 6.5285
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.4985 -1.9968 -1.1988 -0.0781 1.2978 1.3209 1.7850 2.5245
|
|
2.7094 2.8061 3.4410 3.5844 4.1052 4.9154 4.9429
|
|
|
|
the Fermi energy is 3.4709 ev
|
|
|
|
! total energy = -29.22038838 Ry
|
|
Harris-Foulkes estimate = -29.22038838 Ry
|
|
estimated scf accuracy < 1.3E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -182.78621891 Ry
|
|
hartree contribution = 98.13191055 Ry
|
|
xc contribution = -11.21232444 Ry
|
|
ewald contribution = 66.64918909 Ry
|
|
smearing contrib. (-TS) = -0.00294467 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00879077
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00036227
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00190365
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00190365
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00036227
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00879077
|
|
|
|
Total force = 0.012730 Total SCF correction = 0.000009
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -29.2201734371 Ry
|
|
energy new = -29.2203883776 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0167272742 bohr
|
|
new conv_thr = 0.0000000002 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.114151533
|
|
Al 0.000000000 0.000000000 -1.414549832
|
|
Al 0.500000000 0.500000000 -0.705408941
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.705408941
|
|
Al 0.000000000 0.000000000 1.414549832
|
|
Al 0.500000000 0.500000000 2.114151533
|
|
|
|
|
|
|
|
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= -0.000288
|
|
|
|
negative rho (up, down): 7.297E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
per-process dynamical memory: 4.3 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): 2.616E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -29.22067237 Ry
|
|
Harris-Foulkes estimate = -29.22068429 Ry
|
|
estimated scf accuracy < 0.00003046 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.45E-07, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 1.034E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -29.22067513 Ry
|
|
Harris-Foulkes estimate = -29.22067996 Ry
|
|
estimated scf accuracy < 0.00001661 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.91E-08, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 6.094E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -29.22067434 Ry
|
|
Harris-Foulkes estimate = -29.22068072 Ry
|
|
estimated scf accuracy < 0.00005991 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.91E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.536E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -29.22067763 Ry
|
|
Harris-Foulkes estimate = -29.22067900 Ry
|
|
estimated scf accuracy < 0.00001509 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.18E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -29.22067840 Ry
|
|
Harris-Foulkes estimate = -29.22067831 Ry
|
|
estimated scf accuracy < 0.00000030 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.43E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -29.22067845 Ry
|
|
Harris-Foulkes estimate = -29.22067847 Ry
|
|
estimated scf accuracy < 0.00000021 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.90E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -29.22067847 Ry
|
|
Harris-Foulkes estimate = -29.22067849 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.90E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -29.22067848 Ry
|
|
Harris-Foulkes estimate = -29.22067848 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.99E-11, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -29.22067848 Ry
|
|
Harris-Foulkes estimate = -29.22067848 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 10 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.99E-11, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.0985 -6.5800 -5.7578 -4.5866 -3.1429 -1.4458 0.5278 1.8036
|
|
4.3909 5.5041 5.9682 6.2397 6.7079 7.2171 7.5077
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.7750 -4.2641 -3.4566 -2.3066 -0.8914 -0.2747 0.1985 0.8077
|
|
1.0010 2.1129 2.7339 3.5288 3.9054 5.1769 6.5374
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5075 -2.0083 -1.2164 -0.0875 1.2982 1.3117 1.7730 2.5054
|
|
2.7002 2.8035 3.4351 3.5736 4.0897 4.9170 4.9486
|
|
|
|
the Fermi energy is 3.4688 ev
|
|
|
|
! total energy = -29.22067848 Ry
|
|
Harris-Foulkes estimate = -29.22067848 Ry
|
|
estimated scf accuracy < 8.9E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -183.42696369 Ry
|
|
hartree contribution = 98.44953259 Ry
|
|
xc contribution = -11.21670532 Ry
|
|
ewald contribution = 66.97647231 Ry
|
|
smearing contrib. (-TS) = -0.00301437 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00777648
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00139402
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00149174
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00149174
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00139402
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00777648
|
|
|
|
Total force = 0.011370 Total SCF correction = 0.000016
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -29.2203883776 Ry
|
|
energy new = -29.2206784821 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0250909113 bohr
|
|
new conv_thr = 0.0000000003 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.109420344
|
|
Al 0.000000000 0.000000000 -1.414245380
|
|
Al 0.500000000 0.500000000 -0.704391345
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.704391345
|
|
Al 0.000000000 0.000000000 1.414245380
|
|
Al 0.500000000 0.500000000 2.109420344
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000288
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000291
|
|
|
|
negative rho (up, down): 1.854E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
per-process dynamical memory: 4.3 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): 8.036E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
total energy = -29.22103756 Ry
|
|
Harris-Foulkes estimate = -29.22106416 Ry
|
|
estimated scf accuracy < 0.00006701 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.19E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.168E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -29.22104074 Ry
|
|
Harris-Foulkes estimate = -29.22105647 Ry
|
|
estimated scf accuracy < 0.00006090 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.90E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.769E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -29.22103925 Ry
|
|
Harris-Foulkes estimate = -29.22106081 Ry
|
|
estimated scf accuracy < 0.00024096 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.90E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 8.199E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -29.22105068 Ry
|
|
Harris-Foulkes estimate = -29.22105216 Ry
|
|
estimated scf accuracy < 0.00001363 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.49E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -29.22105162 Ry
|
|
Harris-Foulkes estimate = -29.22105143 Ry
|
|
estimated scf accuracy < 0.00000065 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.12E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -29.22105173 Ry
|
|
Harris-Foulkes estimate = -29.22105173 Ry
|
|
estimated scf accuracy < 0.00000022 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -29.22105176 Ry
|
|
Harris-Foulkes estimate = -29.22105178 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.61E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
total energy = -29.22105177 Ry
|
|
Harris-Foulkes estimate = -29.22105177 Ry
|
|
estimated scf accuracy < 1.9E-09 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.83E-12, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -29.22105177 Ry
|
|
Harris-Foulkes estimate = -29.22105177 Ry
|
|
estimated scf accuracy < 3.9E-09 Ry
|
|
|
|
iteration # 10 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.83E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1125 -6.5978 -5.7822 -4.5990 -3.1414 -1.4407 0.5374 1.8136
|
|
4.4052 5.4894 5.9486 6.2530 6.6796 7.2096 7.5128
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.7890 -4.2818 -3.4813 -2.3194 -0.8906 -0.2889 0.1804 0.8123
|
|
0.9760 2.0992 2.7427 3.5296 3.9135 5.1824 6.5510
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5216 -2.0263 -1.2414 -0.1009 1.2973 1.2981 1.7540 2.4780
|
|
2.6859 2.7989 3.4263 3.5583 4.0675 4.9184 4.9570
|
|
|
|
the Fermi energy is 3.4654 ev
|
|
|
|
! total energy = -29.22105177 Ry
|
|
Harris-Foulkes estimate = -29.22105177 Ry
|
|
estimated scf accuracy < 4.3E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -184.42601737 Ry
|
|
hartree contribution = 98.94515292 Ry
|
|
xc contribution = -11.22332557 Ry
|
|
ewald contribution = 67.48625113 Ry
|
|
smearing contrib. (-TS) = -0.00311289 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00629204
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00280770
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00097010
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00097010
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00280770
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00629204
|
|
|
|
Total force = 0.009840 Total SCF correction = 0.000011
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -29.2206784821 Ry
|
|
energy new = -29.2210517739 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0376363669 bohr
|
|
new conv_thr = 0.0000000004 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.102323562
|
|
Al 0.000000000 0.000000000 -1.413319671
|
|
Al 0.500000000 0.500000000 -0.702926056
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.702926056
|
|
Al 0.000000000 0.000000000 1.413319671
|
|
Al 0.500000000 0.500000000 2.102323562
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000291
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000289
|
|
|
|
negative rho (up, down): 4.108E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
per-process dynamical memory: 4.3 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): 2.062E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -29.22145747 Ry
|
|
Harris-Foulkes estimate = -29.22151606 Ry
|
|
estimated scf accuracy < 0.00014574 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.94E-07, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 1.650E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -29.22144098 Ry
|
|
Harris-Foulkes estimate = -29.22151381 Ry
|
|
estimated scf accuracy < 0.00041091 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.94E-07, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 1.173E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
total energy = -29.22145942 Ry
|
|
Harris-Foulkes estimate = -29.22151776 Ry
|
|
estimated scf accuracy < 0.00068027 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.94E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.737E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
total energy = -29.22148944 Ry
|
|
Harris-Foulkes estimate = -29.22149113 Ry
|
|
estimated scf accuracy < 0.00001300 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.19E-08, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -29.22149073 Ry
|
|
Harris-Foulkes estimate = -29.22149037 Ry
|
|
estimated scf accuracy < 0.00000124 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.91E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -29.22149092 Ry
|
|
Harris-Foulkes estimate = -29.22149091 Ry
|
|
estimated scf accuracy < 0.00000030 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.42E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -29.22149095 Ry
|
|
Harris-Foulkes estimate = -29.22149102 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.42E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -29.22149099 Ry
|
|
Harris-Foulkes estimate = -29.22149099 Ry
|
|
estimated scf accuracy < 8.1E-09 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.86E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -29.22149099 Ry
|
|
Harris-Foulkes estimate = -29.22149099 Ry
|
|
estimated scf accuracy < 5.4E-10 Ry
|
|
|
|
iteration # 10 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.59E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1346 -6.6254 -5.8169 -4.6167 -3.1402 -1.4334 0.5519 1.8287
|
|
4.4271 5.4661 5.9179 6.2721 6.6392 7.1966 7.5209
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8111 -4.3095 -3.5162 -2.3377 -0.8905 -0.3112 0.1521 0.8189
|
|
0.9405 2.0797 2.7558 3.5300 3.9259 5.1905 6.5717
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5438 -2.0543 -1.2771 -0.1200 1.2744 1.2969 1.7244 2.4391
|
|
2.6633 2.7905 3.4134 3.5364 4.0360 4.9190 4.9699
|
|
|
|
the Fermi energy is 3.4602 ev
|
|
|
|
! total energy = -29.22149099 Ry
|
|
Harris-Foulkes estimate = -29.22149099 Ry
|
|
estimated scf accuracy < 3.6E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -185.98709506 Ry
|
|
hartree contribution = 99.71975503 Ry
|
|
xc contribution = -11.23334063 Ry
|
|
ewald contribution = 68.28245065 Ry
|
|
smearing contrib. (-TS) = -0.00326098 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00411023
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00472766
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00032917
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00032917
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00472766
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00411023
|
|
|
|
Total force = 0.008872 Total SCF correction = 0.000010
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -29.2210517739 Ry
|
|
energy new = -29.2214909918 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0564545504 bohr
|
|
new conv_thr = 0.0000000004 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.091678388
|
|
Al 0.000000000 0.000000000 -1.411069020
|
|
Al 0.500000000 0.500000000 -0.700801833
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.700801833
|
|
Al 0.000000000 0.000000000 1.411069020
|
|
Al 0.500000000 0.500000000 2.091678388
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000289
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000284
|
|
|
|
negative rho (up, down): 8.327E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
per-process dynamical memory: 4.3 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.3
|
|
|
|
negative rho (up, down): 4.470E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -29.22183139 Ry
|
|
Harris-Foulkes estimate = -29.22197028 Ry
|
|
estimated scf accuracy < 0.00033793 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 3.883E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -29.22175065 Ry
|
|
Harris-Foulkes estimate = -29.22201154 Ry
|
|
estimated scf accuracy < 0.00192600 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 2.859E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -29.22186346 Ry
|
|
Harris-Foulkes estimate = -29.22196688 Ry
|
|
estimated scf accuracy < 0.00115161 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-06, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 1.061E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -29.22191601 Ry
|
|
Harris-Foulkes estimate = -29.22191835 Ry
|
|
estimated scf accuracy < 0.00001927 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.17E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 1.193E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -29.22191816 Ry
|
|
Harris-Foulkes estimate = -29.22191744 Ry
|
|
estimated scf accuracy < 0.00000269 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-08, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -29.22191858 Ry
|
|
Harris-Foulkes estimate = -29.22191844 Ry
|
|
estimated scf accuracy < 0.00000031 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -29.22191863 Ry
|
|
Harris-Foulkes estimate = -29.22191867 Ry
|
|
estimated scf accuracy < 0.00000019 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.11E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -29.22191866 Ry
|
|
Harris-Foulkes estimate = -29.22191866 Ry
|
|
estimated scf accuracy < 8.7E-09 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-11, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
total energy = -29.22191866 Ry
|
|
Harris-Foulkes estimate = -29.22191866 Ry
|
|
estimated scf accuracy < 4.9E-10 Ry
|
|
|
|
iteration # 10 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.34E-12, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1699 -6.6684 -5.8654 -4.6416 -3.1401 -1.4228 0.5736 1.8517
|
|
4.4609 5.4288 5.8699 6.2988 6.5828 7.1742 7.5340
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8463 -4.3526 -3.5651 -2.3635 -0.8922 -0.3468 0.1078 0.8285
|
|
0.8908 2.0521 2.7754 3.5291 3.9450 5.2018 6.6034
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5792 -2.0981 -1.3270 -0.1469 1.2380 1.2932 1.6780 2.3845
|
|
2.6272 2.7747 3.3952 3.5054 3.9919 4.9172 4.9895
|
|
|
|
the Fermi energy is 3.4519 ev
|
|
|
|
! total energy = -29.22191866 Ry
|
|
Harris-Foulkes estimate = -29.22191866 Ry
|
|
estimated scf accuracy < 1.2E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -188.44925731 Ry
|
|
hartree contribution = 100.94180906 Ry
|
|
xc contribution = -11.24850755 Ry
|
|
ewald contribution = 69.53753694 Ry
|
|
smearing contrib. (-TS) = -0.00349979 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00091658
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00724437
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00038904
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00038904
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00724437
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00091658
|
|
|
|
Total force = 0.010341 Total SCF correction = 0.000004
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 6
|
|
|
|
energy old = -29.2214909918 Ry
|
|
energy new = -29.2219186593 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0548228884 bohr
|
|
new conv_thr = 0.0000000004 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.081340883
|
|
Al 0.000000000 0.000000000 -1.407406666
|
|
Al 0.500000000 0.500000000 -0.698799515
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.698799515
|
|
Al 0.000000000 0.000000000 1.407406666
|
|
Al 0.500000000 0.500000000 2.081340883
|
|
|
|
|
|
|
|
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= -0.000288
|
|
|
|
negative rho (up, down): 8.274E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
per-process dynamical memory: 4.3 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): 4.369E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -29.22204044 Ry
|
|
Harris-Foulkes estimate = -29.22221252 Ry
|
|
estimated scf accuracy < 0.00039610 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.89E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 3.951E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -29.22184382 Ry
|
|
Harris-Foulkes estimate = -29.22241548 Ry
|
|
estimated scf accuracy < 0.00580131 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.89E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 2.935E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -29.22213731 Ry
|
|
Harris-Foulkes estimate = -29.22219693 Ry
|
|
estimated scf accuracy < 0.00054747 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.89E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 9.628E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
total energy = -29.22216710 Ry
|
|
Harris-Foulkes estimate = -29.22216754 Ry
|
|
estimated scf accuracy < 0.00001147 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.46E-08, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 1.452E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
total energy = -29.22216895 Ry
|
|
Harris-Foulkes estimate = -29.22216835 Ry
|
|
estimated scf accuracy < 0.00000296 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.41E-08, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -29.22216936 Ry
|
|
Harris-Foulkes estimate = -29.22216921 Ry
|
|
estimated scf accuracy < 0.00000021 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -29.22216939 Ry
|
|
Harris-Foulkes estimate = -29.22216941 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.48E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
total energy = -29.22216940 Ry
|
|
Harris-Foulkes estimate = -29.22216940 Ry
|
|
estimated scf accuracy < 3.9E-09 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.85E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -29.22216941 Ry
|
|
Harris-Foulkes estimate = -29.22216941 Ry
|
|
estimated scf accuracy < 5.5E-10 Ry
|
|
|
|
iteration # 10 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.62E-12, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2074 -6.7119 -5.9064 -4.6637 -3.1431 -1.4132 0.5944 1.8741
|
|
4.4951 5.3890 5.8217 6.3229 6.5350 7.1487 7.5481
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8838 -4.3962 -3.6065 -2.3865 -0.8970 -0.3848 0.0630 0.8372
|
|
0.8489 2.0275 2.7938 3.5255 3.9641 5.2116 6.6354
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6170 -2.1422 -1.3694 -0.1710 1.1991 1.2863 1.6313 2.3383
|
|
2.5887 2.7554 3.3791 3.4779 3.9543 4.9108 5.0084
|
|
|
|
the Fermi energy is 3.4433 ev
|
|
|
|
! total energy = -29.22216941 Ry
|
|
Harris-Foulkes estimate = -29.22216941 Ry
|
|
estimated scf accuracy < 5.8E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -191.04640161 Ry
|
|
hartree contribution = 102.23160855 Ry
|
|
xc contribution = -11.26331871 Ry
|
|
ewald contribution = 70.85967648 Ry
|
|
smearing contrib. (-TS) = -0.00373411 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00187834
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00892509
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00070604
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00070604
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00892509
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00187834
|
|
|
|
Total force = 0.012937 Total SCF correction = 0.000002
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 7
|
|
|
|
energy old = -29.2219186593 Ry
|
|
energy new = -29.2221694052 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0354446962 bohr
|
|
new conv_thr = 0.0000000003 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.074657366
|
|
Al 0.000000000 0.000000000 -1.403102566
|
|
Al 0.500000000 0.500000000 -0.697506573
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.697506573
|
|
Al 0.000000000 0.000000000 1.403102566
|
|
Al 0.500000000 0.500000000 2.074657366
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000288
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000294
|
|
|
|
negative rho (up, down): 4.086E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
per-process dynamical memory: 4.3 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): 2.164E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -29.22226943 Ry
|
|
Harris-Foulkes estimate = -29.22241281 Ry
|
|
estimated scf accuracy < 0.00030998 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 1.986E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
total energy = -29.22203860 Ry
|
|
Harris-Foulkes estimate = -29.22270505 Ry
|
|
estimated scf accuracy < 0.00766888 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.456E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.0 secs
|
|
|
|
total energy = -29.22237885 Ry
|
|
Harris-Foulkes estimate = -29.22240193 Ry
|
|
estimated scf accuracy < 0.00017273 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.23E-07, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 9.080E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
total energy = -29.22239014 Ry
|
|
Harris-Foulkes estimate = -29.22238975 Ry
|
|
estimated scf accuracy < 0.00000514 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-08, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 1.822E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
total energy = -29.22239107 Ry
|
|
Harris-Foulkes estimate = -29.22239114 Ry
|
|
estimated scf accuracy < 0.00000330 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.57E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
total energy = -29.22239119 Ry
|
|
Harris-Foulkes estimate = -29.22239117 Ry
|
|
estimated scf accuracy < 0.00000047 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.24E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
total energy = -29.22239124 Ry
|
|
Harris-Foulkes estimate = -29.22239129 Ry
|
|
estimated scf accuracy < 0.00000041 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.94E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 8.4 secs
|
|
|
|
total energy = -29.22239127 Ry
|
|
Harris-Foulkes estimate = -29.22239128 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.31E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 8.4 secs
|
|
|
|
total energy = -29.22239127 Ry
|
|
Harris-Foulkes estimate = -29.22239128 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 10 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.18E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 8.5 secs
|
|
|
|
total energy = -29.22239128 Ry
|
|
Harris-Foulkes estimate = -29.22239128 Ry
|
|
estimated scf accuracy < 4.5E-09 Ry
|
|
|
|
iteration # 11 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.14E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 8.6 secs
|
|
|
|
total energy = -29.22239128 Ry
|
|
Harris-Foulkes estimate = -29.22239128 Ry
|
|
estimated scf accuracy < 4.1E-10 Ry
|
|
|
|
iteration # 12 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.93E-12, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2358 -6.7409 -5.9251 -4.6757 -3.1489 -1.4079 0.6074 1.8881
|
|
4.5192 5.3590 5.7901 6.3379 6.5137 7.1283 7.5598
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9121 -4.4253 -3.6255 -2.3991 -0.9041 -0.4134 0.0332 0.8298
|
|
0.8420 2.0142 2.8048 3.5197 3.9763 5.2163 6.6579
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6456 -2.1717 -1.3889 -0.1843 1.1698 1.2778 1.6006 2.3173
|
|
2.5596 2.7403 3.3694 3.4628 3.9366 4.9008 5.0202
|
|
|
|
the Fermi energy is 3.4373 ev
|
|
|
|
! total energy = -29.22239128 Ry
|
|
Harris-Foulkes estimate = -29.22239128 Ry
|
|
estimated scf accuracy < 1.2E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -192.99144457 Ry
|
|
hartree contribution = 103.19844480 Ry
|
|
xc contribution = -11.27283305 Ry
|
|
ewald contribution = 71.84728058 Ry
|
|
smearing contrib. (-TS) = -0.00383905 Ry
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00308517
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00883815
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00044878
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00044878
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00883815
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00308517
|
|
|
|
Total force = 0.013254 Total SCF correction = 0.000019
|
|
|
|
number of scf cycles = 9
|
|
number of bfgs steps = 8
|
|
|
|
energy old = -29.2221694052 Ry
|
|
energy new = -29.2223912766 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0389891658 bohr
|
|
new conv_thr = 0.0000000002 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.067305497
|
|
Al 0.000000000 0.000000000 -1.395991125
|
|
Al 0.500000000 0.500000000 -0.695977063
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.695977063
|
|
Al 0.000000000 0.000000000 1.395991125
|
|
Al 0.500000000 0.500000000 2.067305497
|
|
|
|
|
|
|
|
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= -0.000300
|
|
|
|
negative rho (up, down): 5.038E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
per-process dynamical memory: 4.4 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): 2.749E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.9 secs
|
|
|
|
total energy = -29.22241639 Ry
|
|
Harris-Foulkes estimate = -29.22278474 Ry
|
|
estimated scf accuracy < 0.00077415 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.69E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 2.551E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.0 secs
|
|
|
|
total energy = -29.22175105 Ry
|
|
Harris-Foulkes estimate = -29.22366821 Ry
|
|
estimated scf accuracy < 0.02305873 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.69E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.905E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
total energy = -29.22271777 Ry
|
|
Harris-Foulkes estimate = -29.22274835 Ry
|
|
estimated scf accuracy < 0.00018919 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.01E-07, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 4.274E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.2 secs
|
|
|
|
total energy = -29.22273390 Ry
|
|
Harris-Foulkes estimate = -29.22273312 Ry
|
|
estimated scf accuracy < 0.00000719 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.42E-08, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
total energy = -29.22273512 Ry
|
|
Harris-Foulkes estimate = -29.22273475 Ry
|
|
estimated scf accuracy < 0.00000205 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.75E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
total energy = -29.22273535 Ry
|
|
Harris-Foulkes estimate = -29.22273542 Ry
|
|
estimated scf accuracy < 0.00000072 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.43E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 9.4 secs
|
|
|
|
total energy = -29.22273536 Ry
|
|
Harris-Foulkes estimate = -29.22273537 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.32E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 9.5 secs
|
|
|
|
total energy = -29.22273539 Ry
|
|
Harris-Foulkes estimate = -29.22273540 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.96E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
|
|
total energy = -29.22273539 Ry
|
|
Harris-Foulkes estimate = -29.22273539 Ry
|
|
estimated scf accuracy < 7.0E-09 Ry
|
|
|
|
iteration # 10 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.34E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
|
|
total energy = -29.22273539 Ry
|
|
Harris-Foulkes estimate = -29.22273539 Ry
|
|
estimated scf accuracy < 7.8E-10 Ry
|
|
|
|
iteration # 11 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.73E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
total energy = -29.22273539 Ry
|
|
Harris-Foulkes estimate = -29.22273539 Ry
|
|
estimated scf accuracy < 2.4E-10 Ry
|
|
|
|
iteration # 12 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.12E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 9.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2726 -6.7737 -5.9365 -4.6861 -3.1596 -1.4031 0.6208 1.9026
|
|
4.5480 5.3205 5.7552 6.3543 6.5016 7.1011 7.5763
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9488 -4.4582 -3.6373 -2.4102 -0.9164 -0.4502 -0.0003 0.8183
|
|
0.8463 2.0024 2.8155 3.5096 3.9897 5.2194 6.6848
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6825 -2.2050 -1.4011 -0.1962 1.1321 1.2639 1.5665 2.3050
|
|
2.5221 2.7210 3.3591 3.4496 3.9249 4.8830 5.0325
|
|
|
|
the Fermi energy is 3.4301 ev
|
|
|
|
! total energy = -29.22273539 Ry
|
|
Harris-Foulkes estimate = -29.22273539 Ry
|
|
estimated scf accuracy < 2.4E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -195.46671080 Ry
|
|
hartree contribution = 104.42996546 Ry
|
|
xc contribution = -11.28322515 Ry
|
|
ewald contribution = 73.10112876 Ry
|
|
smearing contrib. (-TS) = -0.00389366 Ry
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00361050
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00720187
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00038869
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00038869
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00720187
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00361050
|
|
|
|
Total force = 0.011406 Total SCF correction = 0.000001
|
|
|
|
number of scf cycles = 10
|
|
number of bfgs steps = 9
|
|
|
|
energy old = -29.2223912766 Ry
|
|
energy new = -29.2227353916 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0584837488 bohr
|
|
new conv_thr = 0.0000000003 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.059902228
|
|
Al 0.000000000 0.000000000 -1.384963321
|
|
Al 0.500000000 0.500000000 -0.694023871
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.694023871
|
|
Al 0.000000000 0.000000000 1.384963321
|
|
Al 0.500000000 0.500000000 2.059902228
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000300
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000300
|
|
|
|
negative rho (up, down): 5.569E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.9 secs
|
|
|
|
per-process dynamical memory: 4.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.3
|
|
|
|
negative rho (up, down): 3.034E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.0 secs
|
|
|
|
total energy = -29.22235491 Ry
|
|
Harris-Foulkes estimate = -29.22322726 Ry
|
|
estimated scf accuracy < 0.00181619 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.65E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 2.795E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.1 secs
|
|
|
|
total energy = -29.22072802 Ry
|
|
Harris-Foulkes estimate = -29.22541167 Ry
|
|
estimated scf accuracy < 0.05709052 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.65E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.953E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
|
|
total energy = -29.22307916 Ry
|
|
Harris-Foulkes estimate = -29.22311894 Ry
|
|
estimated scf accuracy < 0.00021269 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-06, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 8.627E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.3 secs
|
|
|
|
total energy = -29.22310240 Ry
|
|
Harris-Foulkes estimate = -29.22310281 Ry
|
|
estimated scf accuracy < 0.00001572 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.48E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.008E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.4 secs
|
|
|
|
total energy = -29.22310492 Ry
|
|
Harris-Foulkes estimate = -29.22310379 Ry
|
|
estimated scf accuracy < 0.00000346 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-08, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 10.5 secs
|
|
|
|
total energy = -29.22310515 Ry
|
|
Harris-Foulkes estimate = -29.22310521 Ry
|
|
estimated scf accuracy < 0.00000044 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.07E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 10.5 secs
|
|
|
|
total energy = -29.22310524 Ry
|
|
Harris-Foulkes estimate = -29.22310527 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.65E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 10.6 secs
|
|
|
|
total energy = -29.22310527 Ry
|
|
Harris-Foulkes estimate = -29.22310527 Ry
|
|
estimated scf accuracy < 7.0E-09 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.34E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 10.7 secs
|
|
|
|
total energy = -29.22310527 Ry
|
|
Harris-Foulkes estimate = -29.22310527 Ry
|
|
estimated scf accuracy < 7.9E-10 Ry
|
|
|
|
iteration # 10 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.77E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3194 -6.8084 -5.9337 -4.6918 -3.1766 -1.4001 0.6329 1.9162
|
|
4.5805 5.2713 5.7191 6.3709 6.5069 7.0654 7.5992
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9955 -4.4930 -3.6349 -2.4166 -0.9354 -0.4967 -0.0355 0.8213
|
|
0.8489 1.9960 2.8242 3.4940 4.0032 5.2191 6.7148
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7296 -2.2403 -1.3989 -0.2033 1.0840 1.2435 1.5309 2.3091
|
|
2.4746 2.6980 3.3490 3.4426 3.9252 4.8554 5.0436
|
|
|
|
the Fermi energy is 3.4227 ev
|
|
|
|
! total energy = -29.22310527 Ry
|
|
Harris-Foulkes estimate = -29.22310527 Ry
|
|
estimated scf accuracy < 2.4E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -198.52319473 Ry
|
|
hartree contribution = 105.95194120 Ry
|
|
xc contribution = -11.29369615 Ry
|
|
ewald contribution = 74.64567707 Ry
|
|
smearing contrib. (-TS) = -0.00383266 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00282983
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00296334
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00210427
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00210427
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00296334
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00282983
|
|
|
|
Total force = 0.006514 Total SCF correction = 0.000006
|
|
|
|
number of scf cycles = 11
|
|
number of bfgs steps = 10
|
|
|
|
energy old = -29.2227353916 Ry
|
|
energy new = -29.2231052714 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0210216753 bohr
|
|
new conv_thr = 0.0000000003 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.060233530
|
|
Al 0.000000000 0.000000000 -1.380999436
|
|
Al 0.500000000 0.500000000 -0.693312454
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.693312454
|
|
Al 0.000000000 0.000000000 1.380999436
|
|
Al 0.500000000 0.500000000 2.060233530
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000300
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000297
|
|
|
|
negative rho (up, down): 1.718E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.9 secs
|
|
|
|
per-process dynamical memory: 4.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 9.146E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.0 secs
|
|
|
|
total energy = -29.22308844 Ry
|
|
Harris-Foulkes estimate = -29.22322611 Ry
|
|
estimated scf accuracy < 0.00028726 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 8.378E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
total energy = -29.22283875 Ry
|
|
Harris-Foulkes estimate = -29.22355630 Ry
|
|
estimated scf accuracy < 0.00875218 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 3.635E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.2 secs
|
|
|
|
total energy = -29.22320074 Ry
|
|
Harris-Foulkes estimate = -29.22320169 Ry
|
|
estimated scf accuracy < 0.00001094 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.21E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 3.913E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.3 secs
|
|
|
|
total energy = -29.22320140 Ry
|
|
Harris-Foulkes estimate = -29.22320137 Ry
|
|
estimated scf accuracy < 0.00000081 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.84E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 11.3 secs
|
|
|
|
total energy = -29.22320149 Ry
|
|
Harris-Foulkes estimate = -29.22320149 Ry
|
|
estimated scf accuracy < 0.00000022 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
total energy = -29.22320151 Ry
|
|
Harris-Foulkes estimate = -29.22320151 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.42E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 11.5 secs
|
|
|
|
total energy = -29.22320152 Ry
|
|
Harris-Foulkes estimate = -29.22320152 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.6 secs
|
|
|
|
total energy = -29.22320152 Ry
|
|
Harris-Foulkes estimate = -29.22320152 Ry
|
|
estimated scf accuracy < 6.0E-09 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.88E-11, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 11.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3289 -6.8072 -5.9180 -4.6860 -3.1824 -1.4026 0.6307 1.9142
|
|
4.5838 5.2613 5.7210 6.3718 6.5260 7.0565 7.6053
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0049 -4.4919 -3.6192 -2.4107 -0.9416 -0.5058 -0.0343 0.8374
|
|
0.8465 2.0025 2.8216 3.4888 4.0023 5.2149 6.7178
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7392 -2.2392 -1.3830 -0.1974 1.0744 1.2375 1.5325 2.3271
|
|
2.4654 2.6968 3.3488 3.4501 3.9385 4.8465 5.0419
|
|
|
|
the Fermi energy is 3.4226 ev
|
|
|
|
! total energy = -29.22320152 Ry
|
|
Harris-Foulkes estimate = -29.22320152 Ry
|
|
estimated scf accuracy < 3.7E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.04235041 Ry
|
|
hartree contribution = 106.21188361 Ry
|
|
xc contribution = -11.29318380 Ry
|
|
ewald contribution = 74.90410855 Ry
|
|
smearing contrib. (-TS) = -0.00365947 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00138011
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00039750
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00273817
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00273817
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00039750
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00138011
|
|
|
|
Total force = 0.004373 Total SCF correction = 0.000004
|
|
|
|
number of scf cycles = 12
|
|
number of bfgs steps = 11
|
|
|
|
energy old = -29.2231052714 Ry
|
|
energy new = -29.2232015216 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0119292035 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.062482923
|
|
Al 0.000000000 0.000000000 -1.380605296
|
|
Al 0.500000000 0.500000000 -0.692852761
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.692852761
|
|
Al 0.000000000 0.000000000 1.380605296
|
|
Al 0.500000000 0.500000000 2.062482923
|
|
|
|
|
|
|
|
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= -0.000296
|
|
|
|
negative rho (up, down): 3.445E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
|
|
per-process dynamical memory: 4.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 1.144E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
total energy = -29.22322329 Ry
|
|
Harris-Foulkes estimate = -29.22323976 Ry
|
|
estimated scf accuracy < 0.00003672 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.75E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 9.288E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.9 secs
|
|
|
|
total energy = -29.22320990 Ry
|
|
Harris-Foulkes estimate = -29.22325163 Ry
|
|
estimated scf accuracy < 0.00036606 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.75E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.537E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.0 secs
|
|
|
|
total energy = -29.22323119 Ry
|
|
Harris-Foulkes estimate = -29.22323862 Ry
|
|
estimated scf accuracy < 0.00007545 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.75E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.899E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.1 secs
|
|
|
|
total energy = -29.22323496 Ry
|
|
Harris-Foulkes estimate = -29.22323502 Ry
|
|
estimated scf accuracy < 0.00000082 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.91E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 12.1 secs
|
|
|
|
total energy = -29.22323510 Ry
|
|
Harris-Foulkes estimate = -29.22323505 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.02E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 12.2 secs
|
|
|
|
total energy = -29.22323512 Ry
|
|
Harris-Foulkes estimate = -29.22323512 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.75E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 12.3 secs
|
|
|
|
total energy = -29.22323512 Ry
|
|
Harris-Foulkes estimate = -29.22323512 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.38E-11, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 12.4 secs
|
|
|
|
total energy = -29.22323512 Ry
|
|
Harris-Foulkes estimate = -29.22323512 Ry
|
|
estimated scf accuracy < 4.7E-10 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.25E-12, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 12.5 secs
|
|
|
|
total energy = -29.22323512 Ry
|
|
Harris-Foulkes estimate = -29.22323512 Ry
|
|
estimated scf accuracy < 2.3E-10 Ry
|
|
|
|
iteration # 10 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-12, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 12.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3249 -6.7953 -5.9065 -4.6800 -3.1823 -1.4060 0.6257 1.9087
|
|
4.5783 5.2656 5.7342 6.3685 6.5395 7.0577 7.6046
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0009 -4.4800 -3.6076 -2.4045 -0.9412 -0.5015 -0.0221 0.8434
|
|
0.8492 2.0093 2.8172 3.4890 3.9976 5.2110 6.7128
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7351 -2.2271 -1.3712 -0.1909 1.0785 1.2383 1.5452 2.3401
|
|
2.4698 2.7026 3.3516 3.4577 3.9490 4.8473 5.0376
|
|
|
|
the Fermi energy is 3.4245 ev
|
|
|
|
! total energy = -29.22323512 Ry
|
|
Harris-Foulkes estimate = -29.22323512 Ry
|
|
estimated scf accuracy < 8.1E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -198.68682952 Ry
|
|
hartree contribution = 106.03605805 Ry
|
|
xc contribution = -11.28992950 Ry
|
|
ewald contribution = 74.72101235 Ry
|
|
smearing contrib. (-TS) = -0.00354651 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00037776
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00045557
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00251687
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00251687
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00045557
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00037776
|
|
|
|
Total force = 0.003656 Total SCF correction = 0.000004
|
|
|
|
number of scf cycles = 13
|
|
number of bfgs steps = 12
|
|
|
|
energy old = -29.2232015216 Ry
|
|
energy new = -29.2232351244 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0089478589 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.064170148
|
|
Al 0.000000000 0.000000000 -1.380679856
|
|
Al 0.500000000 0.500000000 -0.691950876
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.691950876
|
|
Al 0.000000000 0.000000000 1.380679856
|
|
Al 0.500000000 0.500000000 2.064170148
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000296
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000295
|
|
|
|
negative rho (up, down): 1.552E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.6 secs
|
|
|
|
per-process dynamical memory: 4.4 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
|
|
|
|
negative rho (up, down): 3.225E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.7 secs
|
|
|
|
total energy = -29.22324589 Ry
|
|
Harris-Foulkes estimate = -29.22326145 Ry
|
|
estimated scf accuracy < 0.00003357 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.60E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 2.418E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.8 secs
|
|
|
|
total energy = -29.22323703 Ry
|
|
Harris-Foulkes estimate = -29.22327017 Ry
|
|
estimated scf accuracy < 0.00025059 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.60E-07, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 1.281E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.9 secs
|
|
|
|
total energy = -29.22325250 Ry
|
|
Harris-Foulkes estimate = -29.22326280 Ry
|
|
estimated scf accuracy < 0.00011355 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.60E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 13.0 secs
|
|
|
|
total energy = -29.22325760 Ry
|
|
Harris-Foulkes estimate = -29.22325755 Ry
|
|
estimated scf accuracy < 0.00000031 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.46E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 13.0 secs
|
|
|
|
total energy = -29.22325766 Ry
|
|
Harris-Foulkes estimate = -29.22325767 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.73E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 13.1 secs
|
|
|
|
total energy = -29.22325768 Ry
|
|
Harris-Foulkes estimate = -29.22325768 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 13.2 secs
|
|
|
|
total energy = -29.22325768 Ry
|
|
Harris-Foulkes estimate = -29.22325768 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.37E-12, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 13.3 secs
|
|
|
|
total energy = -29.22325768 Ry
|
|
Harris-Foulkes estimate = -29.22325768 Ry
|
|
estimated scf accuracy < 2.2E-10 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-12, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 13.4 secs
|
|
|
|
total energy = -29.22325768 Ry
|
|
Harris-Foulkes estimate = -29.22325768 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
iteration # 10 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-12, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 13.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3222 -6.7841 -5.9007 -4.6765 -3.1806 -1.4088 0.6218 1.9046
|
|
4.5740 5.2684 5.7466 6.3662 6.5461 7.0580 7.6040
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9983 -4.4687 -3.6018 -2.4010 -0.9395 -0.4985 -0.0107 0.8408
|
|
0.8550 2.0133 2.8142 3.4905 3.9939 5.2077 6.7090
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7325 -2.2158 -1.3652 -0.1871 1.0813 1.2405 1.5572 2.3466
|
|
2.4729 2.7080 3.3546 3.4622 3.9543 4.8505 5.0345
|
|
|
|
the Fermi energy is 3.4263 ev
|
|
|
|
! total energy = -29.22325768 Ry
|
|
Harris-Foulkes estimate = -29.22325768 Ry
|
|
estimated scf accuracy < 1.2E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -198.40770593 Ry
|
|
hartree contribution = 105.89784381 Ry
|
|
xc contribution = -11.28749102 Ry
|
|
ewald contribution = 74.57760690 Ry
|
|
smearing contrib. (-TS) = -0.00351145 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00025046
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00068487
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00187144
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00187144
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00068487
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00025046
|
|
|
|
Total force = 0.002840 Total SCF correction = 0.000005
|
|
|
|
number of scf cycles = 14
|
|
number of bfgs steps = 13
|
|
|
|
energy old = -29.2232351244 Ry
|
|
energy new = -29.2232576826 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0080505760 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.064622609
|
|
Al 0.000000000 0.000000000 -1.380451948
|
|
Al 0.500000000 0.500000000 -0.690432845
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.690432845
|
|
Al 0.000000000 0.000000000 1.380451948
|
|
Al 0.500000000 0.500000000 2.064622609
|
|
|
|
|
|
|
|
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= -0.000294
|
|
|
|
negative rho (up, down): 3.253E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.6 secs
|
|
|
|
per-process dynamical memory: 4.4 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
|
|
|
|
total cpu time spent up to now is 13.7 secs
|
|
|
|
total energy = -29.22326068 Ry
|
|
Harris-Foulkes estimate = -29.22328095 Ry
|
|
estimated scf accuracy < 0.00004248 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.02E-07, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 13.8 secs
|
|
|
|
total energy = -29.22323872 Ry
|
|
Harris-Foulkes estimate = -29.22330585 Ry
|
|
estimated scf accuracy < 0.00066371 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.02E-07, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 13.8 secs
|
|
|
|
total energy = -29.22327368 Ry
|
|
Harris-Foulkes estimate = -29.22327979 Ry
|
|
estimated scf accuracy < 0.00005666 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.02E-07, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 13.9 secs
|
|
|
|
total energy = -29.22327664 Ry
|
|
Harris-Foulkes estimate = -29.22327666 Ry
|
|
estimated scf accuracy < 0.00000035 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 14.0 secs
|
|
|
|
total energy = -29.22327673 Ry
|
|
Harris-Foulkes estimate = -29.22327672 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 14.1 secs
|
|
|
|
total energy = -29.22327674 Ry
|
|
Harris-Foulkes estimate = -29.22327674 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.88E-11, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 14.2 secs
|
|
|
|
total energy = -29.22327674 Ry
|
|
Harris-Foulkes estimate = -29.22327674 Ry
|
|
estimated scf accuracy < 5.2E-09 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-11, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 14.2 secs
|
|
|
|
total energy = -29.22327674 Ry
|
|
Harris-Foulkes estimate = -29.22327674 Ry
|
|
estimated scf accuracy < 3.4E-10 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-12, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
total energy = -29.22327674 Ry
|
|
Harris-Foulkes estimate = -29.22327674 Ry
|
|
estimated scf accuracy < 1.4E-10 Ry
|
|
|
|
iteration # 10 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.46E-13, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 14.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3248 -6.7767 -5.9014 -4.6765 -3.1783 -1.4108 0.6204 1.9032
|
|
4.5738 5.2657 5.7549 6.3665 6.5452 7.0544 7.6054
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0008 -4.4613 -3.6025 -2.4009 -0.9376 -0.5006 -0.0032 0.8389
|
|
0.8544 2.0136 2.8134 3.4925 3.9922 5.2054 6.7090
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7351 -2.2083 -1.3658 -0.1870 1.0786 1.2425 1.5652 2.3458
|
|
2.4708 2.7111 3.3567 3.4623 3.9538 4.8543 5.0336
|
|
|
|
the Fermi energy is 3.4273 ev
|
|
|
|
! total energy = -29.22327674 Ry
|
|
Harris-Foulkes estimate = -29.22327674 Ry
|
|
estimated scf accuracy < 9.4E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -198.45215549 Ry
|
|
hartree contribution = 105.92026134 Ry
|
|
xc contribution = -11.28683842 Ry
|
|
ewald contribution = 74.59901220 Ry
|
|
smearing contrib. (-TS) = -0.00355637 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00050758
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00055310
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00090747
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00090747
|
|
atom 6 type 1 force = 0.00000000 0.00000000 0.00055310
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00050758
|
|
|
|
Total force = 0.001666 Total SCF correction = 0.000005
|
|
|
|
bfgs converged in 15 scf cycles and 14 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -29.2232767418 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.064622609
|
|
Al 0.000000000 0.000000000 -1.380451948
|
|
Al 0.500000000 0.500000000 -0.690432845
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.690432845
|
|
Al 0.000000000 0.000000000 1.380451948
|
|
Al 0.500000000 0.500000000 2.064622609
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
electrons : 12.75s CPU 12.90s WALL ( 15 calls)
|
|
update_pot : 0.15s CPU 0.14s WALL ( 14 calls)
|
|
forces : 0.36s CPU 0.37s WALL ( 15 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 10.65s CPU 10.77s WALL ( 153 calls)
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sum_band : 1.44s CPU 1.46s WALL ( 153 calls)
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v_of_rho : 0.40s CPU 0.37s WALL ( 166 calls)
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mix_rho : 0.24s CPU 0.27s WALL ( 153 calls)
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Called by c_bands:
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|
init_us_2 : 0.26s CPU 0.26s WALL ( 966 calls)
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|
cegterg : 10.38s CPU 10.47s WALL ( 459 calls)
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Called by sum_band:
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|
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Called by *egterg:
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|
h_psi : 6.96s CPU 6.79s WALL ( 1553 calls)
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|
g_psi : 0.07s CPU 0.09s WALL ( 1091 calls)
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|
cdiaghg : 0.86s CPU 0.85s WALL ( 1502 calls)
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|
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Called by h_psi:
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|
h_psi:pot : 6.91s CPU 6.74s WALL ( 1553 calls)
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|
h_psi:calbec : 0.94s CPU 0.88s WALL ( 1553 calls)
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|
vloc_psi : 5.15s CPU 5.14s WALL ( 1553 calls)
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|
add_vuspsi : 0.82s CPU 0.72s WALL ( 1553 calls)
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|
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General routines
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calbec : 1.06s CPU 1.01s WALL ( 1733 calls)
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|
fft : 0.17s CPU 0.17s WALL ( 697 calls)
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fftw : 5.37s CPU 5.41s WALL ( 40281 calls)
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PWSCF : 14.30s CPU 14.47s WALL
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|
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This run was terminated on: 10:15:44 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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