mirror of https://gitlab.com/QEF/q-e.git
344 lines
13 KiB
Plaintext
344 lines
13 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 18: 6:43
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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bravais-lattice index = 1
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lattice parameter (a_0) = 7.3699 a.u.
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unit-cell volume = 400.2993 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 3
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number of electrons = 44.00
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number of Kohn-Sham states= 25
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-12
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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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celldm(1)= 7.369900 celldm(2)= 0.000000 celldm(3)= 0.000000
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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 1.000000 )
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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 1.000000 )
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PseudoPot. # 1 for Pb read from file Pb.pz-d-van.UPF
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Pseudo is Ultrasoft, Zval = 14.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 899 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
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1.000 1.000
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PseudoPot. # 2 for Ti read from file Ti.pz-sp-van_ak.UPF
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Pseudo is Ultrasoft, Zval = 12.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 851 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 5 coefficients, rinner = 1.000 1.000 1.000
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1.000 1.000
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PseudoPot. # 3 for O read from file O.pz-van_ak.UPF
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 737 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 8 coefficients, rinner = 0.700 0.700 0.700
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atomic species valence mass pseudopotential
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Pb 14.00 207.20000 Pb( 1.00)
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Ti 12.00 47.86700 Ti( 1.00)
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O 6.00 15.99940 O ( 1.00)
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8 Sym.Ops. (no inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
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2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
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3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
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4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
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5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
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number of k points= 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000
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G cutoff = 275.1652 ( 19213 G-vectors) FFT grid: ( 36, 36, 36)
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G cutoff = 137.5826 ( 6763 G-vectors) smooth grid: ( 24, 24, 24)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.32 Mb ( 847, 25)
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NL pseudopotentials 0.78 Mb ( 847, 60)
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Each V/rho on FFT grid 0.71 Mb ( 46656)
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Each G-vector array 0.15 Mb ( 19213)
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G-vector shells 0.00 Mb ( 232)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.29 Mb ( 847, 100)
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Each subspace H/S matrix 0.15 Mb ( 100, 100)
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Each <psi_i|beta_j> matrix 0.02 Mb ( 60, 25)
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Arrays for rho mixing 5.70 Mb ( 46656, 8)
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Initial potential from superposition of free atoms
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starting charge 42.99817, renormalised to 44.00000
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Starting wfc are 31 atomic wfcs
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total cpu time spent up to now is 1.81 secs
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per-process dynamical memory: 33.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 1.91 secs
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total energy = -333.61778354 Ry
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Harris-Foulkes estimate = -334.04944849 Ry
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estimated scf accuracy < 0.95707807 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.18E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 2.00 secs
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total energy = -333.70190517 Ry
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Harris-Foulkes estimate = -333.77699944 Ry
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estimated scf accuracy < 0.18343562 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.17E-04, avg # of iterations = 4.0
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total cpu time spent up to now is 2.10 secs
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total energy = -333.71435499 Ry
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Harris-Foulkes estimate = -333.73141351 Ry
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estimated scf accuracy < 0.03731771 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 8.48E-05, avg # of iterations = 3.0
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total cpu time spent up to now is 2.20 secs
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total energy = -333.71630592 Ry
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Harris-Foulkes estimate = -333.71977928 Ry
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estimated scf accuracy < 0.00694914 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.58E-05, avg # of iterations = 5.0
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total cpu time spent up to now is 2.33 secs
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total energy = -333.71725342 Ry
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Harris-Foulkes estimate = -333.71819520 Ry
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estimated scf accuracy < 0.00267384 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.08E-06, avg # of iterations = 4.0
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total cpu time spent up to now is 2.43 secs
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total energy = -333.71743793 Ry
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Harris-Foulkes estimate = -333.71753856 Ry
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estimated scf accuracy < 0.00024634 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.60E-07, avg # of iterations = 4.0
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total cpu time spent up to now is 2.55 secs
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total energy = -333.71752825 Ry
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Harris-Foulkes estimate = -333.71754162 Ry
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estimated scf accuracy < 0.00005367 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.22E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 2.64 secs
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total energy = -333.71752345 Ry
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Harris-Foulkes estimate = -333.71753037 Ry
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estimated scf accuracy < 0.00001705 Ry
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iteration # 9 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.87E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 2.74 secs
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total energy = -333.71752703 Ry
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Harris-Foulkes estimate = -333.71752709 Ry
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estimated scf accuracy < 0.00000049 Ry
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iteration # 10 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.12E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 2.85 secs
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total energy = -333.71752697 Ry
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Harris-Foulkes estimate = -333.71752693 Ry
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estimated scf accuracy < 0.00000006 Ry
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iteration # 11 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.47E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 2.95 secs
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total energy = -333.71752740 Ry
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Harris-Foulkes estimate = -333.71752685 Ry
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estimated scf accuracy < 9.7E-09 Ry
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iteration # 12 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.20E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 3.05 secs
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total energy = -333.71752732 Ry
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Harris-Foulkes estimate = -333.71752730 Ry
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estimated scf accuracy < 1.8E-09 Ry
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iteration # 13 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.04E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 3.15 secs
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total energy = -333.71752725 Ry
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Harris-Foulkes estimate = -333.71752725 Ry
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estimated scf accuracy < 3.9E-10 Ry
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iteration # 14 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 8.79E-13, avg # of iterations = 3.0
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total cpu time spent up to now is 3.25 secs
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total energy = -333.71752721 Ry
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Harris-Foulkes estimate = -333.71752720 Ry
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estimated scf accuracy < 3.8E-11 Ry
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iteration # 15 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 8.54E-14, avg # of iterations = 3.0
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total cpu time spent up to now is 3.36 secs
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total energy = -333.71752717 Ry
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Harris-Foulkes estimate = -333.71752717 Ry
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estimated scf accuracy < 4.1E-12 Ry
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iteration # 16 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.38E-15, avg # of iterations = 3.0
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total cpu time spent up to now is 3.46 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 847 PWs) bands (ev):
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-44.7108 -21.3460 -21.3453 -21.3448 -5.9499 -5.3567 -5.3500 -4.4750
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-4.4687 -4.3654 -4.1915 -4.1810 3.6063 6.7126 6.7147 7.5228
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7.7593 7.7601 9.7704 9.9195 9.9229 10.1417 13.9183 14.4108
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14.4120
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highest occupied, lowest unoccupied level (ev): 10.1417 13.9183
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! total energy = -333.71752714 Ry
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Harris-Foulkes estimate = -333.71752714 Ry
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estimated scf accuracy < 8.1E-13 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -80.23093261 Ry
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hartree contribution = 67.73579906 Ry
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xc contribution = -49.67975058 Ry
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ewald contribution = -271.54264303 Ry
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convergence has been achieved in 16 iterations
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Writing output data file pwscf.save
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PWSCF : 3.53s CPU time, 3.63s wall time
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init_run : 1.73s CPU
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electrons : 1.64s CPU
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Called by init_run:
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wfcinit : 0.02s CPU
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potinit : 0.02s CPU
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realus : 0.32s CPU
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Called by electrons:
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c_bands : 0.96s CPU ( 16 calls, 0.060 s avg)
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sum_band : 0.33s CPU ( 16 calls, 0.021 s avg)
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v_of_rho : 0.11s CPU ( 17 calls, 0.007 s avg)
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newd : 0.07s CPU ( 17 calls, 0.004 s avg)
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mix_rho : 0.09s CPU ( 16 calls, 0.005 s avg)
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Called by c_bands:
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init_us_2 : 0.03s CPU ( 33 calls, 0.001 s avg)
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cegterg : 0.88s CPU ( 16 calls, 0.055 s avg)
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Called by *egterg:
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h_psi : 0.55s CPU ( 63 calls, 0.009 s avg)
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s_psi : 0.06s CPU ( 63 calls, 0.001 s avg)
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g_psi : 0.02s CPU ( 46 calls, 0.000 s avg)
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cdiaghg : 0.11s CPU ( 62 calls, 0.002 s avg)
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Called by h_psi:
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add_vuspsi : 0.05s CPU ( 63 calls, 0.001 s avg)
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General routines
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calbec : 0.08s CPU ( 79 calls, 0.001 s avg)
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cft3 : 0.13s CPU ( 115 calls, 0.001 s avg)
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cft3s : 0.47s CPU ( 2431 calls, 0.000 s avg)
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interpolate : 0.06s CPU ( 33 calls, 0.002 s avg)
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davcio : 0.00s CPU ( 16 calls, 0.000 s avg)
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