mirror of https://gitlab.com/QEF/q-e.git
1655 lines
59 KiB
Plaintext
1655 lines
59 KiB
Plaintext
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Program PWSCF v.4.3b starts on 25Mar2011 at 7:48:26
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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/wiki/index.php/Citing_Quantum-ESPRESSO
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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Stick Mesh
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----------
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nst = 109, nstw = 37, nsts = 109
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n.st n.stw n.sts n.g n.gw n.gs
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min 109 37 109 6689 1411 6689
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max 109 37 109 6689 1411 6689
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109 37 109 6689 1411 6689
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bravais-lattice index = 6
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lattice parameter (a_0) = 5.3033 a.u.
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unit-cell volume = 1193.2421 (a.u.)^3
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number of atoms/cell = 7
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number of atomic types = 1
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number of electrons = 21.00
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number of Kohn-Sham states= 15
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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EXX-fraction = 0.00
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nstep = 50
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celldm(1)= 5.303300 celldm(2)= 0.000000 celldm(3)= 8.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 8.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 0.125000 )
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PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
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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)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Al tau( 1) = ( 0.5000000 0.5000000 -2.1213200 )
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2 Al tau( 2) = ( 0.0000000 0.0000000 -1.4142130 )
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3 Al tau( 3) = ( 0.5000000 0.5000000 -0.7071070 )
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4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
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5 Al tau( 5) = ( 0.5000000 0.5000000 0.7071070 )
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6 Al tau( 6) = ( 0.0000000 0.0000000 1.4142130 )
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7 Al tau( 7) = ( 0.5000000 0.5000000 2.1213200 )
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number of k points= 3 Methfessel-Paxton smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000
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k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 1.0000000
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k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.5000000
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G cutoff = 34.1959 ( 6689 G-vectors) FFT grid: ( 12, 12, 96)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.20 Mb ( 860, 15)
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NL pseudopotentials 0.37 Mb ( 860, 28)
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Each V/rho on FFT grid 0.21 Mb ( 13824)
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Each G-vector array 0.05 Mb ( 6689)
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G-vector shells 0.00 Mb ( 351)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.79 Mb ( 860, 60)
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Each subspace H/S matrix 0.05 Mb ( 60, 60)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 28, 15)
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Arrays for rho mixing 1.69 Mb ( 13824, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000275
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starting charge 20.98560, renormalised to 21.00000
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negative rho (up, down): 0.276E-03 0.000E+00
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Starting wfc are 28 atomic wfcs
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total cpu time spent up to now is 0.10 secs
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per-process dynamical memory: 10.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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negative rho (up, down): 0.188E-03 0.000E+00
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total cpu time spent up to now is 0.23 secs
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total energy = -28.85171199 Ry
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Harris-Foulkes estimate = -29.29355902 Ry
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estimated scf accuracy < 0.93001954 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 = 4.43E-03, avg # of iterations = 4.0
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total cpu time spent up to now is 0.37 secs
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total energy = -27.67772546 Ry
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Harris-Foulkes estimate = -30.53657807 Ry
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estimated scf accuracy < 39.17988488 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 = 4.43E-03, avg # of iterations = 4.7
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total cpu time spent up to now is 0.52 secs
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total energy = -29.21379724 Ry
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Harris-Foulkes estimate = -29.23663863 Ry
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estimated scf accuracy < 0.23810993 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 = 1.7
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total cpu time spent up to now is 0.60 secs
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total energy = -29.21565695 Ry
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Harris-Foulkes estimate = -29.22401501 Ry
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estimated scf accuracy < 0.04590275 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 = 2.7
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total cpu time spent up to now is 0.70 secs
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total energy = -29.21945118 Ry
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Harris-Foulkes estimate = -29.22031658 Ry
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estimated scf accuracy < 0.00640191 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 = 3.05E-05, avg # of iterations = 2.7
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total cpu time spent up to now is 0.80 secs
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total energy = -29.21991704 Ry
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Harris-Foulkes estimate = -29.21994758 Ry
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estimated scf accuracy < 0.00081227 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 = 3.87E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 0.90 secs
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total energy = -29.21995471 Ry
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Harris-Foulkes estimate = -29.21996878 Ry
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estimated scf accuracy < 0.00009405 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 = 4.48E-07, avg # of iterations = 2.3
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total cpu time spent up to now is 0.99 secs
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total energy = -29.21995741 Ry
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Harris-Foulkes estimate = -29.21996114 Ry
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estimated scf accuracy < 0.00002438 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 = 1.16E-07, avg # of iterations = 2.7
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total cpu time spent up to now is 1.09 secs
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total energy = -29.21995993 Ry
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Harris-Foulkes estimate = -29.21996101 Ry
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estimated scf accuracy < 0.00000902 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 = 4.29E-08, avg # of iterations = 1.3
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total cpu time spent up to now is 1.16 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
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-7.0790 -6.5552 -5.7174 -4.5663 -3.1472 -1.4538 0.5130 1.7884
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4.3697 5.5244 5.9953 6.2181 6.7546 7.2251 7.4963
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.7555 -4.2392 -3.4161 -2.2857 -0.8947 -0.2551 0.2238 0.8005
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1.0422 2.1352 2.7201 3.5256 3.8934 5.1677 6.5172
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.4879 -1.9832 -1.1752 -0.0657 1.2961 1.3316 1.7993 2.5504
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2.7201 2.8085 3.4481 3.5987 4.1260 4.9120 4.9356
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the Fermi energy is 3.4731 ev
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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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The total energy is the sum of the following terms:
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one-electron contribution = -182.01418356 Ry
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hartree contribution = 97.75001981 Ry
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xc contribution = -11.20681477 Ry
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ewald contribution = 66.25386160 Ry
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smearing contrib. (-TS) = -0.00284353 Ry
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convergence has been achieved in 10 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.01016733
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00113205
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atom 3 type 1 force = 0.00000000 0.00000000 0.00256101
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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 -0.00256101
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atom 6 type 1 force = 0.00000000 0.00000000 0.00113205
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atom 7 type 1 force = 0.00000000 0.00000000 -0.01016733
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Total force = 0.014914 Total SCF correction = 0.000133
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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 = -29.2199604590 Ry
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new trust radius = 0.0101673268 bohr
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new conv_thr = 0.0000010000 Ry
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ATOMIC_POSITIONS (alat)
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Al 0.500000000 0.500000000 -2.119402830
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Al 0.000000000 0.000000000 -1.414426461
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Al 0.500000000 0.500000000 -0.706624091
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.706624091
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Al 0.000000000 0.000000000 1.414426461
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Al 0.500000000 0.500000000 2.119402830
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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): 0.180E-05 0.000E+00
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total cpu time spent up to now is 1.23 secs
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per-process dynamical memory: 14.4 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 = 7.87E-08, avg # of iterations = 1.7
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negative rho (up, down): 0.294E-06 0.000E+00
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total cpu time spent up to now is 1.42 secs
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total energy = -29.22017011 Ry
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Harris-Foulkes estimate = -29.22017679 Ry
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estimated scf accuracy < 0.00001595 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 = 7.60E-08, avg # of iterations = 3.0
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negative rho (up, down): 0.231E-06 0.000E+00
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total cpu time spent up to now is 1.52 secs
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total energy = -29.22016223 Ry
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Harris-Foulkes estimate = -29.22018280 Ry
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estimated scf accuracy < 0.00022612 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 7.60E-08, avg # of iterations = 2.7
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negative rho (up, down): 0.189E-07 0.000E+00
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total cpu time spent up to now is 1.61 secs
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total energy = -29.22017336 Ry
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Harris-Foulkes estimate = -29.22017447 Ry
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estimated scf accuracy < 0.00001158 Ry
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iteration # 4 ecut= 12.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.51E-08, avg # of iterations = 1.7
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total cpu time spent up to now is 1.69 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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-7.0832 -6.5613 -5.7280 -4.5713 -3.1447 -1.4506 0.5179 1.7934
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4.3762 5.5200 5.9886 6.2250 6.7423 7.2250 7.5044
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.7597 -4.2453 -3.4267 -2.2908 -0.8925 -0.2594 0.2175 0.8035
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1.0314 2.1297 2.7248 3.5278 3.8975 5.1712 6.5234
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.4921 -1.9894 -1.1859 -0.0711 1.2980 1.3273 1.7928 2.5386
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2.7158 2.8082 3.4451 3.5924 4.1166 4.9149 4.9401
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the Fermi energy is 3.4729 ev
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! total energy = -29.22017346 Ry
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Harris-Foulkes estimate = -29.22017405 Ry
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estimated scf accuracy < 0.00000091 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -182.38050653 Ry
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hartree contribution = 97.93301644 Ry
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xc contribution = -11.20947958 Ry
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ewald contribution = 66.43968923 Ry
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smearing contrib. (-TS) = -0.00289301 Ry
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convergence has been achieved in 4 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00951534
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00037965
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atom 3 type 1 force = 0.00000000 0.00000000 0.00216759
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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 -0.00216759
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atom 6 type 1 force = 0.00000000 0.00000000 0.00037965
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atom 7 type 1 force = 0.00000000 0.00000000 -0.00951534
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Total force = 0.013812 Total SCF correction = 0.001207
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -29.2199604590 Ry
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energy new = -29.2201734552 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0152509903 bohr
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new conv_thr = 0.0000000213 Ry
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ATOMIC_POSITIONS (alat)
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Al 0.500000000 0.500000000 -2.116527075
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Al 0.000000000 0.000000000 -1.414553322
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Al 0.500000000 0.500000000 -0.705964909
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.705964909
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Al 0.000000000 0.000000000 1.414553322
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Al 0.500000000 0.500000000 2.116527075
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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= -0.000285
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negative rho (up, down): 0.602E-05 0.000E+00
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total cpu time spent up to now is 1.76 secs
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per-process dynamical memory: 14.4 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 = 3.0
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negative rho (up, down): 0.187E-05 0.000E+00
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total cpu time spent up to now is 1.88 secs
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total energy = -29.22045660 Ry
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Harris-Foulkes estimate = -29.22046765 Ry
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estimated scf accuracy < 0.00002725 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 = 1.30E-07, avg # of iterations = 2.7
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negative rho (up, down): 0.114E-05 0.000E+00
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total cpu time spent up to now is 1.98 secs
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total energy = -29.22045535 Ry
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Harris-Foulkes estimate = -29.22046586 Ry
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estimated scf accuracy < 0.00005165 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 = 1.30E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.497E-06 0.000E+00
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total cpu time spent up to now is 2.07 secs
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total energy = -29.22045631 Ry
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Harris-Foulkes estimate = -29.22046835 Ry
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estimated scf accuracy < 0.00014135 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 = 1.30E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.413E-07 0.000E+00
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total cpu time spent up to now is 2.16 secs
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total energy = -29.22046265 Ry
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Harris-Foulkes estimate = -29.22046314 Ry
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estimated scf accuracy < 0.00000390 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 = 1.86E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 2.25 secs
|
|
|
|
total energy = -29.22046301 Ry
|
|
Harris-Foulkes estimate = -29.22046292 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.11E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 2.35 secs
|
|
|
|
total energy = -29.22046304 Ry
|
|
Harris-Foulkes estimate = -29.22046305 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.95E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 2.45 secs
|
|
|
|
total energy = -29.22046305 Ry
|
|
Harris-Foulkes estimate = -29.22046307 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.95E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 2.53 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.0917 -6.5716 -5.7448 -4.5801 -3.1440 -1.4483 0.5229 1.7986
|
|
4.3838 5.5112 5.9775 6.2328 6.7229 7.2205 7.5053
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.7682 -4.2556 -3.4436 -2.2998 -0.8922 -0.2679 0.2072 0.8054
|
|
1.0143 2.1201 2.7294 3.5280 3.9014 5.1740 6.5307
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5007 -1.9998 -1.2031 -0.0804 1.2978 1.3187 1.7820 2.5198
|
|
2.7071 2.8055 3.4395 3.5817 4.1014 4.9157 4.9443
|
|
|
|
the Fermi energy is 3.4704 ev
|
|
|
|
! total energy = -29.22046306 Ry
|
|
Harris-Foulkes estimate = -29.22046306 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -182.94322314 Ry
|
|
hartree contribution = 98.20977428 Ry
|
|
xc contribution = -11.21340538 Ry
|
|
ewald contribution = 66.72935137 Ry
|
|
smearing contrib. (-TS) = -0.00296020 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00854422
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00061013
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00180945
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00180945
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00061013
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00854422
|
|
|
|
Total force = 0.012381 Total SCF correction = 0.000056
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -29.2201734552 Ry
|
|
energy new = -29.2204630592 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0228764854 bohr
|
|
new conv_thr = 0.0000000290 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.112213443
|
|
Al 0.000000000 0.000000000 -1.414045655
|
|
Al 0.500000000 0.500000000 -0.705068628
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.705068628
|
|
Al 0.000000000 0.000000000 1.414045655
|
|
Al 0.500000000 0.500000000 2.112213443
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000285
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000290
|
|
|
|
negative rho (up, down): 0.149E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.59 secs
|
|
|
|
per-process dynamical memory: 14.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.630E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.73 secs
|
|
|
|
total energy = -29.22083493 Ry
|
|
Harris-Foulkes estimate = -29.22085541 Ry
|
|
estimated scf accuracy < 0.00005159 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-07, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 0.475E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.83 secs
|
|
|
|
total energy = -29.22083034 Ry
|
|
Harris-Foulkes estimate = -29.22085385 Ry
|
|
estimated scf accuracy < 0.00012621 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.300E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.92 secs
|
|
|
|
total energy = -29.22083513 Ry
|
|
Harris-Foulkes estimate = -29.22085670 Ry
|
|
estimated scf accuracy < 0.00025602 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.395E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.01 secs
|
|
|
|
total energy = -29.22084626 Ry
|
|
Harris-Foulkes estimate = -29.22084689 Ry
|
|
estimated scf accuracy < 0.00000507 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.41E-08, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 3.09 secs
|
|
|
|
total energy = -29.22084681 Ry
|
|
Harris-Foulkes estimate = -29.22084663 Ry
|
|
estimated scf accuracy < 0.00000048 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.28E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.19 secs
|
|
|
|
total energy = -29.22084688 Ry
|
|
Harris-Foulkes estimate = -29.22084687 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.18E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 3.29 secs
|
|
|
|
total energy = -29.22084689 Ry
|
|
Harris-Foulkes estimate = -29.22084691 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.99E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 3.38 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1048 -6.5877 -5.7660 -4.5910 -3.1431 -1.4438 0.5317 1.8076
|
|
4.3972 5.4975 5.9598 6.2453 6.6985 7.2135 7.5101
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.7813 -4.2717 -3.4649 -2.3112 -0.8919 -0.2811 0.1907 0.8095
|
|
0.9926 2.1080 2.7373 3.5284 3.9088 5.1789 6.5434
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5138 -2.0161 -1.2248 -0.0923 1.2973 1.3052 1.7648 2.4962
|
|
2.6938 2.8014 3.4313 3.5682 4.0822 4.9163 4.9520
|
|
|
|
the Fermi energy is 3.4673 ev
|
|
|
|
! total energy = -29.22084690 Ry
|
|
Harris-Foulkes estimate = -29.22084690 Ry
|
|
estimated scf accuracy < 4.7E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -183.88058799 Ry
|
|
hartree contribution = 98.67482269 Ry
|
|
xc contribution = -11.21940140 Ry
|
|
ewald contribution = 67.20734843 Ry
|
|
smearing contrib. (-TS) = -0.00302863 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00727826
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00174254
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00141078
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00141078
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00174254
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00727826
|
|
|
|
Total force = 0.010770 Total SCF correction = 0.000102
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -29.2204630592 Ry
|
|
energy new = -29.2208468973 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0343147281 bohr
|
|
new conv_thr = 0.0000000384 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.105742995
|
|
Al 0.000000000 0.000000000 -1.409697599
|
|
Al 0.500000000 0.500000000 -0.704142038
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.704142038
|
|
Al 0.000000000 0.000000000 1.409697599
|
|
Al 0.500000000 0.500000000 2.105742995
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000290
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000294
|
|
|
|
negative rho (up, down): 0.333E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.44 secs
|
|
|
|
per-process dynamical memory: 14.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 0.159E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.59 secs
|
|
|
|
total energy = -29.22128716 Ry
|
|
Harris-Foulkes estimate = -29.22142553 Ry
|
|
estimated scf accuracy < 0.00029963 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.43E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.143E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.70 secs
|
|
|
|
total energy = -29.22108371 Ry
|
|
Harris-Foulkes estimate = -29.22167211 Ry
|
|
estimated scf accuracy < 0.00656538 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.43E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.996E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.81 secs
|
|
|
|
total energy = -29.22138508 Ry
|
|
Harris-Foulkes estimate = -29.22142040 Ry
|
|
estimated scf accuracy < 0.00029824 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.42E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.134E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.89 secs
|
|
|
|
total energy = -29.22140212 Ry
|
|
Harris-Foulkes estimate = -29.22140149 Ry
|
|
estimated scf accuracy < 0.00000513 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.44E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.259E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.00 secs
|
|
|
|
total energy = -29.22140330 Ry
|
|
Harris-Foulkes estimate = -29.22140357 Ry
|
|
estimated scf accuracy < 0.00000591 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.44E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 4.08 secs
|
|
|
|
total energy = -29.22140337 Ry
|
|
Harris-Foulkes estimate = -29.22140342 Ry
|
|
estimated scf accuracy < 0.00000108 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.14E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 4.17 secs
|
|
|
|
total energy = -29.22140346 Ry
|
|
Harris-Foulkes estimate = -29.22140354 Ry
|
|
estimated scf accuracy < 0.00000050 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.38E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 4.26 secs
|
|
|
|
total energy = -29.22140351 Ry
|
|
Harris-Foulkes estimate = -29.22140352 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.99E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 4.34 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1311 -6.6159 -5.7820 -4.6016 -3.1493 -1.4381 0.5443 1.8205
|
|
4.4211 5.4699 5.9290 6.2638 6.6804 7.1964 7.5208
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8075 -4.3000 -3.4813 -2.3223 -0.8991 -0.3075 0.1618 0.8147
|
|
0.9761 2.0962 2.7481 3.5221 3.9204 5.1840 6.5659
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5402 -2.0448 -1.2416 -0.1041 1.2782 1.2889 1.7349 2.4784
|
|
2.6670 2.7915 3.4175 3.5550 4.0669 4.9057 4.9633
|
|
|
|
the Fermi energy is 3.4613 ev
|
|
|
|
! total energy = -29.22140349 Ry
|
|
Harris-Foulkes estimate = -29.22140352 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -185.73305671 Ry
|
|
hartree contribution = 99.59529637 Ry
|
|
xc contribution = -11.22843083 Ry
|
|
ewald contribution = 68.14772987 Ry
|
|
smearing contrib. (-TS) = -0.00294219 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00637119
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00136427
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00186127
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00186127
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00136427
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00637119
|
|
|
|
Total force = 0.009583 Total SCF correction = 0.000288
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -29.2208468973 Ry
|
|
energy new = -29.2214034922 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0514720922 bohr
|
|
new conv_thr = 0.0000000557 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.096037323
|
|
Al 0.000000000 0.000000000 -1.403790498
|
|
Al 0.500000000 0.500000000 -0.702506466
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.702506466
|
|
Al 0.000000000 0.000000000 1.403790498
|
|
Al 0.500000000 0.500000000 2.096037323
|
|
|
|
|
|
|
|
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= -0.000291
|
|
|
|
negative rho (up, down): 0.678E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.40 secs
|
|
|
|
per-process dynamical memory: 14.4 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): 0.362E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.57 secs
|
|
|
|
total energy = -29.22180188 Ry
|
|
Harris-Foulkes estimate = -29.22214043 Ry
|
|
estimated scf accuracy < 0.00072374 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.45E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.331E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.69 secs
|
|
|
|
total energy = -29.22121293 Ry
|
|
Harris-Foulkes estimate = -29.22289418 Ry
|
|
estimated scf accuracy < 0.01998004 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.45E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.241E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.80 secs
|
|
|
|
total energy = -29.22206741 Ry
|
|
Harris-Foulkes estimate = -29.22211577 Ry
|
|
estimated scf accuracy < 0.00034513 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.64E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.178E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.88 secs
|
|
|
|
total energy = -29.22209145 Ry
|
|
Harris-Foulkes estimate = -29.22209026 Ry
|
|
estimated scf accuracy < 0.00000994 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.73E-08, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 0.268E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.98 secs
|
|
|
|
total energy = -29.22209321 Ry
|
|
Harris-Foulkes estimate = -29.22209339 Ry
|
|
estimated scf accuracy < 0.00000630 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.00E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 5.07 secs
|
|
|
|
total energy = -29.22209344 Ry
|
|
Harris-Foulkes estimate = -29.22209341 Ry
|
|
estimated scf accuracy < 0.00000081 Ry
|
|
|
|
iteration # 7 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 5.17 secs
|
|
|
|
total energy = -29.22209352 Ry
|
|
Harris-Foulkes estimate = -29.22209363 Ry
|
|
estimated scf accuracy < 0.00000079 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.75E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 5.26 secs
|
|
|
|
total energy = -29.22209359 Ry
|
|
Harris-Foulkes estimate = -29.22209360 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.61E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 5.33 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1704 -6.6576 -5.8095 -4.6189 -3.1572 -1.4297 0.5631 1.8402
|
|
4.4560 5.4285 5.8836 6.2901 6.6493 7.1698 7.5374
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8468 -4.3418 -3.5092 -2.3404 -0.9086 -0.3471 0.1190 0.8222
|
|
0.9480 2.0769 2.7641 3.5141 3.9378 5.1917 6.5988
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5797 -2.0872 -1.2702 -0.1232 1.2377 1.2776 1.6907 2.4478
|
|
2.6268 2.7751 3.3988 3.5336 4.0409 4.8921 4.9802
|
|
|
|
the Fermi energy is 3.4525 ev
|
|
|
|
! total energy = -29.22209358 Ry
|
|
Harris-Foulkes estimate = -29.22209360 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -188.46471236 Ry
|
|
hartree contribution = 100.95346521 Ry
|
|
xc contribution = -11.24205945 Ry
|
|
ewald contribution = 69.53413611 Ry
|
|
smearing contrib. (-TS) = -0.00292309 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00476484
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00117757
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00231562
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00231562
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00117757
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00476484
|
|
|
|
Total force = 0.007675 Total SCF correction = 0.000236
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -29.2214034922 Ry
|
|
energy new = -29.2220935781 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0772081383 bohr
|
|
new conv_thr = 0.0000000476 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.081478814
|
|
Al 0.000000000 0.000000000 -1.394812344
|
|
Al 0.500000000 0.500000000 -0.699741104
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.699741104
|
|
Al 0.000000000 0.000000000 1.394812344
|
|
Al 0.500000000 0.500000000 2.081478814
|
|
|
|
|
|
|
|
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= -0.000294
|
|
|
|
negative rho (up, down): 0.143E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.39 secs
|
|
|
|
per-process dynamical memory: 14.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.7
|
|
|
|
negative rho (up, down): 0.817E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.58 secs
|
|
|
|
total energy = -29.22219531 Ry
|
|
Harris-Foulkes estimate = -29.22291005 Ry
|
|
estimated scf accuracy < 0.00153256 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.30E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.755E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.70 secs
|
|
|
|
total energy = -29.22095937 Ry
|
|
Harris-Foulkes estimate = -29.22451510 Ry
|
|
estimated scf accuracy < 0.04215368 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.30E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.569E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.81 secs
|
|
|
|
total energy = -29.22276226 Ry
|
|
Harris-Foulkes estimate = -29.22285299 Ry
|
|
estimated scf accuracy < 0.00061671 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.94E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 0.550E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.89 secs
|
|
|
|
total energy = -29.22280825 Ry
|
|
Harris-Foulkes estimate = -29.22280587 Ry
|
|
estimated scf accuracy < 0.00002087 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.94E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.688E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.00 secs
|
|
|
|
total energy = -29.22281127 Ry
|
|
Harris-Foulkes estimate = -29.22281137 Ry
|
|
estimated scf accuracy < 0.00000755 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.60E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 6.08 secs
|
|
|
|
total energy = -29.22281189 Ry
|
|
Harris-Foulkes estimate = -29.22281167 Ry
|
|
estimated scf accuracy < 0.00000043 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.05E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 6.18 secs
|
|
|
|
total energy = -29.22281192 Ry
|
|
Harris-Foulkes estimate = -29.22281202 Ry
|
|
estimated scf accuracy < 0.00000074 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.05E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 6.28 secs
|
|
|
|
total energy = -29.22281200 Ry
|
|
Harris-Foulkes estimate = -29.22281202 Ry
|
|
estimated scf accuracy < 0.00000021 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.98E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 6.36 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2315 -6.7206 -5.8517 -4.6454 -3.1686 -1.4177 0.5910 1.8701
|
|
4.5079 5.3641 5.8150 6.3261 6.6014 7.1272 7.5637
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9077 -4.4049 -3.5521 -2.3682 -0.9227 -0.4085 0.0545 0.8331
|
|
0.9049 2.0474 2.7878 3.5026 3.9642 5.2024 6.6474
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6412 -2.1512 -1.3141 -0.1525 1.1748 1.2606 1.6240 2.4009
|
|
2.5644 2.7460 3.3746 3.5006 4.0010 4.8719 5.0054
|
|
|
|
the Fermi energy is 3.4397 ev
|
|
|
|
! total energy = -29.22281199 Ry
|
|
Harris-Foulkes estimate = -29.22281201 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -192.63147203 Ry
|
|
hartree contribution = 103.02471161 Ry
|
|
xc contribution = -11.26269327 Ry
|
|
ewald contribution = 71.64969710 Ry
|
|
smearing contrib. (-TS) = -0.00305540 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00226638
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00083319
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00294810
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00294810
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00083319
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00226638
|
|
|
|
Total force = 0.005389 Total SCF correction = 0.000223
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 6
|
|
|
|
energy old = -29.2220935781 Ry
|
|
energy new = -29.2228119899 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0691130634 bohr
|
|
new conv_thr = 0.0000000295 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.068446728
|
|
Al 0.000000000 0.000000000 -1.386061113
|
|
Al 0.500000000 0.500000000 -0.694254368
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.694254368
|
|
Al 0.000000000 0.000000000 1.386061113
|
|
Al 0.500000000 0.500000000 2.068446728
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000294
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000297
|
|
|
|
negative rho (up, down): 0.125E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.42 secs
|
|
|
|
per-process dynamical memory: 14.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.7
|
|
|
|
negative rho (up, down): 0.714E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.60 secs
|
|
|
|
total energy = -29.22251062 Ry
|
|
Harris-Foulkes estimate = -29.22327246 Ry
|
|
estimated scf accuracy < 0.00160684 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.65E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.662E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.72 secs
|
|
|
|
total energy = -29.22091495 Ry
|
|
Harris-Foulkes estimate = -29.22548239 Ry
|
|
estimated scf accuracy < 0.05714309 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.65E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.455E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.83 secs
|
|
|
|
total energy = -29.22318411 Ry
|
|
Harris-Foulkes estimate = -29.22320023 Ry
|
|
estimated scf accuracy < 0.00009488 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.52E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.711E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.92 secs
|
|
|
|
total energy = -29.22319596 Ry
|
|
Harris-Foulkes estimate = -29.22319502 Ry
|
|
estimated scf accuracy < 0.00002041 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.72E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 0.415E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.01 secs
|
|
|
|
total energy = -29.22319795 Ry
|
|
Harris-Foulkes estimate = -29.22319721 Ry
|
|
estimated scf accuracy < 0.00000184 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.76E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 7.11 secs
|
|
|
|
total energy = -29.22319827 Ry
|
|
Harris-Foulkes estimate = -29.22319824 Ry
|
|
estimated scf accuracy < 0.00000040 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 7.21 secs
|
|
|
|
total energy = -29.22319832 Ry
|
|
Harris-Foulkes estimate = -29.22319839 Ry
|
|
estimated scf accuracy < 0.00000028 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 7.32 secs
|
|
|
|
total energy = -29.22319836 Ry
|
|
Harris-Foulkes estimate = -29.22319841 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.26E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 7.40 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2945 -6.7682 -5.8953 -4.6713 -3.1749 -1.4100 0.6149 1.8965
|
|
4.5559 5.2977 5.7636 6.3562 6.5517 7.0798 7.5913
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9706 -4.4527 -3.5961 -2.3953 -0.9323 -0.4712 0.0056 0.8398
|
|
0.8606 2.0190 2.8087 3.4959 3.9865 5.2082 6.6923
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7046 -2.1995 -1.3593 -0.1810 1.1098 1.2484 1.5739 2.3524
|
|
2.5007 2.7189 3.3594 3.4685 3.9602 4.8600 5.0278
|
|
|
|
the Fermi energy is 3.4297 ev
|
|
|
|
! total energy = -29.22319838 Ry
|
|
Harris-Foulkes estimate = -29.22319839 Ry
|
|
estimated scf accuracy < 6.0E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -196.69392820 Ry
|
|
hartree contribution = 105.04502903 Ry
|
|
xc contribution = -11.28132919 Ry
|
|
ewald contribution = 73.71048122 Ry
|
|
smearing contrib. (-TS) = -0.00345125 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00015694
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00082962
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00186949
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00186949
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00082962
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00015694
|
|
|
|
Total force = 0.002901 Total SCF correction = 0.000103
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 7
|
|
|
|
energy old = -29.2228119899 Ry
|
|
energy new = -29.2231983805 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0378832449 bohr
|
|
new conv_thr = 0.0000000187 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
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Al 0.500000000 0.500000000 -2.061303393
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|
Al 0.000000000 0.000000000 -1.380122864
|
|
Al 0.500000000 0.500000000 -0.690298681
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.690298681
|
|
Al 0.000000000 0.000000000 1.380122864
|
|
Al 0.500000000 0.500000000 2.061303393
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|
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Writing output data file pwscf.save
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Check: negative starting charge= -0.000297
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000295
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|
|
|
negative rho (up, down): 0.470E-04 0.000E+00
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|
|
|
total cpu time spent up to now is 7.46 secs
|
|
|
|
per-process dynamical memory: 14.4 Mb
|
|
|
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Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.3
|
|
|
|
negative rho (up, down): 0.256E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.63 secs
|
|
|
|
total energy = -29.22299598 Ry
|
|
Harris-Foulkes estimate = -29.22330194 Ry
|
|
estimated scf accuracy < 0.00064052 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.05E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 0.236E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.74 secs
|
|
|
|
total energy = -29.22234921 Ry
|
|
Harris-Foulkes estimate = -29.22421286 Ry
|
|
estimated scf accuracy < 0.02317807 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.05E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.117E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.85 secs
|
|
|
|
total energy = -29.22327202 Ry
|
|
Harris-Foulkes estimate = -29.22327357 Ry
|
|
estimated scf accuracy < 0.00001683 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.01E-08, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 0.299E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.95 secs
|
|
|
|
total energy = -29.22327435 Ry
|
|
Harris-Foulkes estimate = -29.22327437 Ry
|
|
estimated scf accuracy < 0.00000708 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.37E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 8.03 secs
|
|
|
|
total energy = -29.22327511 Ry
|
|
Harris-Foulkes estimate = -29.22327490 Ry
|
|
estimated scf accuracy < 0.00000062 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 8.13 secs
|
|
|
|
total energy = -29.22327521 Ry
|
|
Harris-Foulkes estimate = -29.22327522 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.51E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 8.23 secs
|
|
|
|
total energy = -29.22327524 Ry
|
|
Harris-Foulkes estimate = -29.22327523 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 8.32 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3340 -6.7918 -5.9170 -4.6847 -3.1787 -1.4069 0.6274 1.9108
|
|
4.5833 5.2560 5.7382 6.3725 6.5270 7.0493 7.6086
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0101 -4.4765 -3.6182 -2.4094 -0.9385 -0.5101 -0.0187 0.8385
|
|
0.8425 2.0044 2.8195 3.4920 3.9985 5.2098 6.7177
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7444 -2.2237 -1.3819 -0.1960 1.0691 1.2409 1.5490 2.3282
|
|
2.4611 2.7035 3.3528 3.4519 3.9397 4.8530 5.0398
|
|
|
|
the Fermi energy is 3.4246 ev
|
|
|
|
! total energy = -29.22327524 Ry
|
|
Harris-Foulkes estimate = -29.22327524 Ry
|
|
estimated scf accuracy < 6.4E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.15320049 Ry
|
|
hartree contribution = 106.26741848 Ry
|
|
xc contribution = -11.29160579 Ry
|
|
ewald contribution = 74.95782941 Ry
|
|
smearing contrib. (-TS) = -0.00371685 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00065304
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00031566
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00094630
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00094630
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00031566
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00065304
|
|
|
|
Total force = 0.001686 Total SCF correction = 0.000117
|
|
|
|
bfgs converged in 9 scf cycles and 8 bfgs steps
|
|
(criteria: energy < 0.10E-03, force < 0.10E-02)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -29.2232752357 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.061303393
|
|
Al 0.000000000 0.000000000 -1.380122864
|
|
Al 0.500000000 0.500000000 -0.690298681
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.690298681
|
|
Al 0.000000000 0.000000000 1.380122864
|
|
Al 0.500000000 0.500000000 2.061303393
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.07s CPU 0.07s WALL ( 1 calls)
|
|
electrons : 7.58s CPU 7.73s WALL ( 9 calls)
|
|
update_pot : 0.07s CPU 0.08s WALL ( 8 calls)
|
|
forces : 0.11s CPU 0.11s WALL ( 9 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 6.07s CPU 6.13s WALL ( 75 calls)
|
|
sum_band : 1.00s CPU 1.01s WALL ( 75 calls)
|
|
v_of_rho : 0.15s CPU 0.16s WALL ( 83 calls)
|
|
mix_rho : 0.14s CPU 0.13s WALL ( 75 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.14s CPU 0.15s WALL ( 480 calls)
|
|
cegterg : 5.88s CPU 5.91s WALL ( 225 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 4.29s CPU 4.32s WALL ( 785 calls)
|
|
g_psi : 0.18s CPU 0.17s WALL ( 557 calls)
|
|
cdiaghg : 0.47s CPU 0.48s WALL ( 755 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.21s CPU 0.21s WALL ( 785 calls)
|
|
|
|
General routines
|
|
calbec : 0.26s CPU 0.25s WALL ( 812 calls)
|
|
fft : 0.08s CPU 0.09s WALL ( 351 calls)
|
|
fftw : 4.09s CPU 4.10s WALL ( 20351 calls)
|
|
davcio : 0.00s CPU 0.06s WALL ( 705 calls)
|
|
|
|
|
|
PWSCF : 8.16s CPU 8.36s WALL
|
|
|
|
|
|
This run was terminated on: 7:48:34 25Mar2011
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|