mirror of https://gitlab.com/QEF/q-e.git
263 lines
9.5 KiB
Plaintext
263 lines
9.5 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:27:23
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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gamma-point specific algorithms are used
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bravais-lattice index = 1
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lattice parameter (a_0) = 10.0000 a.u.
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unit-cell volume = 1000.0000 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 6.00
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number of Kohn-Sham states= 6
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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-08
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mixing beta = 0.2500
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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)= 10.000000 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 O read from file O.pbe-rrkjus.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 1269 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 0 coefficients
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atomic species valence mass pseudopotential
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O 6.00 15.99994 O ( 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 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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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) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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G cutoff = 506.6059 ( 23917 G-vectors) FFT grid: ( 48, 48, 48)
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G cutoff = 253.3030 ( 8440 G-vectors) smooth grid: ( 32, 32, 32)
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Occupations read from input
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2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6)
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NL pseudopotentials 0.13 Mb ( 1052, 8)
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Each V/rho on FFT grid 1.69 Mb ( 110592)
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Each G-vector array 0.18 Mb ( 23917)
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G-vector shells 0.00 Mb ( 424)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.19 Mb ( 1052, 24)
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Each subspace H/S matrix 0.00 Mb ( 24, 24)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
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Arrays for rho mixing 13.50 Mb ( 110592, 8)
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Initial potential from superposition of free atoms
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starting charge 6.00000, renormalised to 6.00000
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negative rho (up, down): 0.747E-05 0.000E+00
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Starting wfc are 4 atomic + 2 random wfc
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total cpu time spent up to now is 0.61 secs
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per-process dynamical memory: 18.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 7.0
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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 = 4.66E-06, avg # of iterations = 8.0
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negative rho (up, down): 0.581E-05 0.000E+00
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total cpu time spent up to now is 0.86 secs
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total energy = -31.37477510 Ry
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Harris-Foulkes estimate = -31.37476840 Ry
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estimated scf accuracy < 0.00028196 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 4.70E-06, avg # of iterations = 1.0
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negative rho (up, down): 0.122E-03 0.000E+00
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total cpu time spent up to now is 1.04 secs
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total energy = -31.37481964 Ry
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Harris-Foulkes estimate = -31.37477962 Ry
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estimated scf accuracy < 0.00012964 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.16E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.209E-03 0.000E+00
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total cpu time spent up to now is 1.22 secs
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total energy = -31.37484015 Ry
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Harris-Foulkes estimate = -31.37482967 Ry
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estimated scf accuracy < 0.00001216 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.03E-07, avg # of iterations = 1.0
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negative rho (up, down): 0.121E-03 0.000E+00
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total cpu time spent up to now is 1.41 secs
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total energy = -31.37483699 Ry
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Harris-Foulkes estimate = -31.37484098 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.06E-10, avg # of iterations = 3.0
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negative rho (up, down): 0.723E-04 0.000E+00
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total cpu time spent up to now is 1.59 secs
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total energy = -31.37483548 Ry
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Harris-Foulkes estimate = -31.37483704 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.03E-10, avg # of iterations = 2.0
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negative rho (up, down): 0.448E-04 0.000E+00
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total cpu time spent up to now is 1.77 secs
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total energy = -31.37483510 Ry
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Harris-Foulkes estimate = -31.37483549 Ry
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estimated scf accuracy < 0.00000009 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.03E-10, avg # of iterations = 2.0
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negative rho (up, down): 0.473E-05 0.000E+00
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87 2.000000 -2.000000 -2.000000 0.177511E-02 0.805359E-19
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88 2.000000 -2.000000 2.000000 0.177511E-02 0.137789E-20
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89 2.000000 2.000000 -2.000000 0.177511E-02 0.120746E-18
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90 2.000000 2.000000 2.000000 0.177511E-02 0.737123E-19
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total cpu time spent up to now is 1.93 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
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-23.2946 -8.2858 -8.2858 -8.2858 -0.5461 4.3571
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highest occupied, lowest unoccupied level (ev): -8.2858 -0.5461
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! total energy = -31.37483338 Ry
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Harris-Foulkes estimate = -31.37483512 Ry
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estimated scf accuracy < 7.6E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -31.90043248 Ry
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hartree contribution = 17.20547909 Ry
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xc contribution = -6.46560898 Ry
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ewald contribution = -10.21427100 Ry
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convergence has been achieved in 7 iterations
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= -14.44
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-0.00009817 0.00000000 0.00000000 -14.44 0.00 0.00
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0.00000000 -0.00009817 0.00000000 0.00 -14.44 0.00
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0.00000000 0.00000000 -0.00009817 0.00 0.00 -14.44
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Writing output data file pwscf.save
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PWSCF : 2.23s CPU time, 2.33s wall time
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init_run : 0.57s CPU
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electrons : 1.32s CPU
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stress : 0.23s CPU
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Called by init_run:
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wfcinit : 0.00s CPU
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potinit : 0.11s CPU
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Called by electrons:
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c_bands : 0.10s CPU ( 8 calls, 0.012 s avg)
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sum_band : 0.31s CPU ( 8 calls, 0.039 s avg)
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v_of_rho : 0.71s CPU ( 8 calls, 0.088 s avg)
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newd : 0.16s CPU ( 8 calls, 0.021 s avg)
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mix_rho : 0.05s CPU ( 8 calls, 0.006 s avg)
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Called by c_bands:
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init_us_2 : 0.00s CPU ( 17 calls, 0.000 s avg)
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regterg : 0.09s CPU ( 8 calls, 0.012 s avg)
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Called by *egterg:
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h_psi : 0.08s CPU ( 35 calls, 0.002 s avg)
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s_psi : 0.00s CPU ( 35 calls, 0.000 s avg)
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g_psi : 0.00s CPU ( 26 calls, 0.000 s avg)
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rdiaghg : 0.00s CPU ( 33 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
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General routines
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calbec : 0.00s CPU ( 44 calls, 0.000 s avg)
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cft3 : 0.32s CPU ( 125 calls, 0.003 s avg)
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cft3s : 0.07s CPU ( 186 calls, 0.000 s avg)
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interpolate : 0.06s CPU ( 16 calls, 0.004 s avg)
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davcio : 0.00s CPU ( 7 calls, 0.000 s avg)
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