mirror of https://gitlab.com/QEF/q-e.git
244 lines
9.1 KiB
Plaintext
244 lines
9.1 KiB
Plaintext
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Program PWSCF v.4.0 starts ...
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Today is 29Apr2008 at 18: 4:37
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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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Found additional translation: -0.5000 -0.5000 0.0000
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Found additional translation: 0.0000 -0.5000 -0.5000
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Found additional translation: -0.5000 0.0000 -0.5000
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bravais-lattice index = 1
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lattice parameter (a_0) = 7.6700 a.u.
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unit-cell volume = 451.2177 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 12.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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convergence threshold = 1.0E-10
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE (1434)
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celldm(1)= 7.670000 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 Al read from file Al.pbe-rrkj.UPF
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 879 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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atomic species valence mass pseudopotential
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Al 3.00 1.00000 Al( 1.00)
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48 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) = ( 0.0000000 0.0000000 0.0000000 )
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2 Al tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
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3 Al tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
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4 Al tau( 4) = ( 0.5000000 0.0000000 0.5000000 )
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number of k points= 4 gaussian broad. (Ry)= 0.0500 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.1666667 0.1666667 0.1666667), wk = 0.5925926
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k( 2) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.8888889
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k( 3) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.4444444
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k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0740741
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G cutoff = 149.0153 ( 7689 G-vectors) FFT grid: ( 25, 25, 25)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.15 Mb ( 976, 10)
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NL pseudopotentials 0.48 Mb ( 976, 32)
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Each V/rho on FFT grid 0.24 Mb ( 15625)
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Each G-vector array 0.06 Mb ( 7689)
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G-vector shells 0.00 Mb ( 127)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.60 Mb ( 976, 40)
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Each subspace H/S matrix 0.02 Mb ( 40, 40)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 10)
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Arrays for rho mixing 1.91 Mb ( 15625, 8)
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Initial potential from superposition of free atoms
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starting charge 11.98964, renormalised to 12.00000
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Starting wfc are 16 atomic wfcs
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total cpu time spent up to now is 0.20 secs
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per-process dynamical memory: 11.3 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.8
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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 = 1.86E-04, avg # of iterations = 1.2
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total cpu time spent up to now is 0.50 secs
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total energy = -16.59824712 Ry
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Harris-Foulkes estimate = -16.59888968 Ry
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estimated scf accuracy < 0.02185657 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.82E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.62 secs
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total energy = -16.59851051 Ry
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Harris-Foulkes estimate = -16.59840323 Ry
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estimated scf accuracy < 0.00181386 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.51E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 0.75 secs
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total energy = -16.59853814 Ry
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Harris-Foulkes estimate = -16.59853662 Ry
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estimated scf accuracy < 0.00000101 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.43E-09, avg # of iterations = 3.5
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total cpu time spent up to now is 0.93 secs
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total energy = -16.59854103 Ry
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Harris-Foulkes estimate = -16.59854104 Ry
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estimated scf accuracy < 0.00000007 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.60E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 1.07 secs
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total energy = -16.59854103 Ry
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Harris-Foulkes estimate = -16.59854103 Ry
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estimated scf accuracy < 1.8E-09 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.52E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 1.23 secs
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total energy = -16.59854104 Ry
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Harris-Foulkes estimate = -16.59854104 Ry
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estimated scf accuracy < 3.8E-10 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.15E-12, avg # of iterations = 1.0
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total cpu time spent up to now is 1.35 secs
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End of self-consistent calculation
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k = 0.1667 0.1667 0.1667 ( 943 PWs) bands (ev):
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-2.4333 3.3724 3.3724 3.3724 8.8754 8.8754 8.8754 9.3357
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9.3357 9.3357
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k = 0.1667 0.1667-0.5000 ( 950 PWs) bands (ev):
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-0.4654 -0.4654 5.1376 5.1376 5.4005 5.4005 10.8230 10.8230
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10.8313 10.8313
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k = 0.1667-0.5000-0.5000 ( 976 PWs) bands (ev):
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1.4776 1.4776 1.4776 1.4777 7.1520 7.1520 7.1520 7.1520
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12.9055 12.9055
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k =-0.5000-0.5000-0.5000 ( 968 PWs) bands (ev):
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3.2953 3.2953 3.2953 3.2953 3.5097 3.5097 3.5097 3.5097
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19.0941 19.0941
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the Fermi energy is 7.9888 ev
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! total energy = -16.59854104 Ry
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Harris-Foulkes estimate = -16.59854104 Ry
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estimated scf accuracy < 6.4E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 11.27736161 Ry
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hartree contribution = 0.03346972 Ry
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xc contribution = -6.40260489 Ry
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ewald contribution = -21.51956124 Ry
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smearing contrib. (-TS) = 0.01279376 Ry
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convergence has been achieved in 7 iterations
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Writing output data file pwscf.save
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PWSCF : 1.41s CPU time, 1.55s wall time
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init_run : 0.18s CPU
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electrons : 1.15s CPU
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Called by init_run:
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wfcinit : 0.07s CPU
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potinit : 0.02s CPU
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Called by electrons:
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c_bands : 0.85s CPU ( 8 calls, 0.106 s avg)
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sum_band : 0.17s CPU ( 8 calls, 0.021 s avg)
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v_of_rho : 0.12s CPU ( 8 calls, 0.015 s avg)
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mix_rho : 0.02s CPU ( 8 calls, 0.002 s avg)
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Called by c_bands:
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init_us_2 : 0.03s CPU ( 68 calls, 0.000 s avg)
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cegterg : 0.80s CPU ( 32 calls, 0.025 s avg)
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Called by *egterg:
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h_psi : 0.71s CPU ( 90 calls, 0.008 s avg)
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g_psi : 0.01s CPU ( 54 calls, 0.000 s avg)
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cdiaghg : 0.03s CPU ( 82 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.03s CPU ( 90 calls, 0.000 s avg)
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General routines
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calbec : 0.05s CPU ( 90 calls, 0.001 s avg)
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cft3 : 0.05s CPU ( 81 calls, 0.001 s avg)
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cft3s : 0.69s CPU ( 1952 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 100 calls, 0.000 s avg)
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