mirror of https://gitlab.com/QEF/q-e.git
1294 lines
42 KiB
Plaintext
1294 lines
42 KiB
Plaintext
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Program PWSCF v.3.2cvs starts ...
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Today is 4Sep2007 at 22: 8:15
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
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gamma-point specific algorithms are used
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Message from routine setup:
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Dynamics, you should have no symmetries
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bravais-lattice index = 1
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lattice parameter (a_0) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 10.00
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number of Kohn-Sham states= 5
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kinetic-energy cutoff = 24.0000 Ry
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charge density cutoff = 144.0000 Ry
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convergence threshold = 1.0E-06
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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 PZ NOGX NOGC (1100)
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nstep = 50
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celldm(1)= 12.000000 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.pz-rrkjus.UPF
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Pseudo is Ultrasoft, Zval = 6.0
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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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PseudoPot. # 2 for C read from file C.pz-rrkjus.UPF
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Pseudo is Ultrasoft, Zval = 4.0
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Using radial grid of 1425 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 1.00000 O ( 1.00)
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C 4.00 1.00000 C ( 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 C tau( 1) = ( 0.1880000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 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 = 525.2490 ( 25271 G-vectors) FFT grid: ( 48, 48, 48)
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G cutoff = 350.1660 ( 13805 G-vectors) smooth grid: ( 40, 40, 40)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.13 Mb ( 1704, 5)
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NL pseudopotentials 0.42 Mb ( 1704, 16)
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Each V/rho on FFT grid 1.69 Mb ( 110592)
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Each G-vector array 0.19 Mb ( 25271)
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G-vector shells 0.00 Mb ( 440)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.26 Mb ( 1704, 20)
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Each subspace H/S matrix 0.00 Mb ( 20, 20)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 5)
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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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Check: negative starting charge= -0.003991
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starting charge 9.99996, renormalised to 10.00000
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negative rho (up, down): 0.399E-02 0.000E+00
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Starting wfc are 8 atomic wfcs
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total cpu time spent up to now is 3.98 secs
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 0.600E-02 0.000E+00
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total cpu time spent up to now is 4.48 secs
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total energy = -43.00811268 Ry
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Harris-Foulkes estimate = -43.14060715 Ry
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estimated scf accuracy < 0.20026243 Ry
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iteration # 2 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.00E-03, avg # of iterations = 4.0
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negative rho (up, down): 0.111E-01 0.000E+00
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total cpu time spent up to now is 5.01 secs
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total energy = -42.97497349 Ry
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Harris-Foulkes estimate = -43.21695642 Ry
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estimated scf accuracy < 0.66789847 Ry
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iteration # 3 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.00E-03, avg # of iterations = 3.0
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negative rho (up, down): 0.522E-02 0.000E+00
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total cpu time spent up to now is 5.52 secs
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total energy = -43.09485892 Ry
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Harris-Foulkes estimate = -43.09784087 Ry
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estimated scf accuracy < 0.00901679 Ry
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iteration # 4 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.02E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.497E-02 0.000E+00
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total cpu time spent up to now is 6.02 secs
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total energy = -43.09564663 Ry
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Harris-Foulkes estimate = -43.09615369 Ry
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estimated scf accuracy < 0.00127305 Ry
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iteration # 5 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.27E-05, avg # of iterations = 4.0
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negative rho (up, down): 0.499E-02 0.000E+00
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total cpu time spent up to now is 6.54 secs
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total energy = -43.09623471 Ry
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Harris-Foulkes estimate = -43.09644052 Ry
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estimated scf accuracy < 0.00075979 Ry
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iteration # 6 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.60E-06, avg # of iterations = 1.0
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negative rho (up, down): 0.501E-02 0.000E+00
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total cpu time spent up to now is 7.01 secs
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total energy = -43.09621832 Ry
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Harris-Foulkes estimate = -43.09627579 Ry
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estimated scf accuracy < 0.00017925 Ry
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iteration # 7 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.79E-06, avg # of iterations = 3.0
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negative rho (up, down): 0.502E-02 0.000E+00
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total cpu time spent up to now is 7.51 secs
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total energy = -43.09627392 Ry
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Harris-Foulkes estimate = -43.09627493 Ry
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estimated scf accuracy < 0.00000651 Ry
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iteration # 8 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.51E-08, avg # of iterations = 3.0
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negative rho (up, down): 0.502E-02 0.000E+00
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total cpu time spent up to now is 8.03 secs
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total energy = -43.09627626 Ry
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Harris-Foulkes estimate = -43.09627629 Ry
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estimated scf accuracy < 0.00000486 Ry
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iteration # 9 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.86E-08, avg # of iterations = 1.0
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negative rho (up, down): 0.502E-02 0.000E+00
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total cpu time spent up to now is 8.52 secs
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total energy = -43.09627587 Ry
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Harris-Foulkes estimate = -43.09627649 Ry
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estimated scf accuracy < 0.00000148 Ry
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iteration # 10 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.48E-08, avg # of iterations = 3.0
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negative rho (up, down): 0.502E-02 0.000E+00
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total cpu time spent up to now is 8.98 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
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-27.8978 -13.4009 -10.8541 -10.8541 -8.5056
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! total energy = -43.09627613 Ry
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Harris-Foulkes estimate = -43.09627656 Ry
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estimated scf accuracy < 0.00000049 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 2 force = -0.21578123 0.00000000 0.00000000
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atom 2 type 1 force = 0.21578123 0.00000000 0.00000000
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Total force = 0.215781 Total SCF correction = 0.000824
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Damped Dynamics Calculation
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Entering Dynamics: iteration = 1
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ATOMIC_POSITIONS (bohr)
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C 2.161301402 0.000000000 0.000000000
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O 0.000000000 0.000000000 0.000000000 0 0 0
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Writing output data file pwscf.save
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Check: negative starting charge= -0.003991
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.004009
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negative rho (up, down): 0.502E-02 0.000E+00
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total cpu time spent up to now is 9.88 secs
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 5.0
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negative rho (up, down): 0.524E-02 0.000E+00
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total cpu time spent up to now is 10.45 secs
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total energy = -43.10819444 Ry
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Harris-Foulkes estimate = -43.11061809 Ry
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estimated scf accuracy < 0.00426562 Ry
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iteration # 2 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.27E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.514E-02 0.000E+00
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total cpu time spent up to now is 10.95 secs
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total energy = -43.10905487 Ry
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Harris-Foulkes estimate = -43.10927406 Ry
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estimated scf accuracy < 0.00041909 Ry
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iteration # 3 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.19E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.510E-02 0.000E+00
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total cpu time spent up to now is 11.44 secs
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total energy = -43.10913404 Ry
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Harris-Foulkes estimate = -43.10914833 Ry
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estimated scf accuracy < 0.00002845 Ry
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iteration # 4 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.85E-07, avg # of iterations = 3.0
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negative rho (up, down): 0.508E-02 0.000E+00
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total cpu time spent up to now is 11.97 secs
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total energy = -43.10913342 Ry
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Harris-Foulkes estimate = -43.10916841 Ry
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estimated scf accuracy < 0.00010751 Ry
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iteration # 5 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.85E-07, avg # of iterations = 4.0
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negative rho (up, down): 0.509E-02 0.000E+00
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total cpu time spent up to now is 12.50 secs
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total energy = -43.10914480 Ry
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Harris-Foulkes estimate = -43.10914595 Ry
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estimated scf accuracy < 0.00000267 Ry
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iteration # 6 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.67E-08, avg # of iterations = 3.0
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negative rho (up, down): 0.509E-02 0.000E+00
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total cpu time spent up to now is 12.96 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
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-28.6479 -13.3858 -11.2897 -11.2897 -8.4020
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! total energy = -43.10914536 Ry
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Harris-Foulkes estimate = -43.10914553 Ry
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estimated scf accuracy < 0.00000020 Ry
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convergence has been achieved in 6 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 2 force = -0.04653943 0.00000000 0.00000000
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atom 2 type 1 force = 0.04653943 0.00000000 0.00000000
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Total force = 0.046539 Total SCF correction = 0.000460
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Entering Dynamics: iteration = 2
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<vel(dt)|acc(dt)> = 1.00000000
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ATOMIC_POSITIONS (bohr)
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C 2.055174366 0.000000000 0.000000000
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O 0.000000000 0.000000000 0.000000000 0 0 0
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Writing output data file pwscf.save
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Check: negative starting charge= -0.004009
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.004030
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negative rho (up, down): 0.510E-02 0.000E+00
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total cpu time spent up to now is 13.86 secs
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 5.0
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negative rho (up, down): 0.540E-02 0.000E+00
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total cpu time spent up to now is 14.44 secs
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total energy = -43.09905720 Ry
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Harris-Foulkes estimate = -43.10284983 Ry
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estimated scf accuracy < 0.00650831 Ry
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iteration # 2 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.51E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.527E-02 0.000E+00
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total cpu time spent up to now is 14.93 secs
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total energy = -43.10038735 Ry
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Harris-Foulkes estimate = -43.10062186 Ry
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estimated scf accuracy < 0.00047756 Ry
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iteration # 3 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.78E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.523E-02 0.000E+00
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total cpu time spent up to now is 15.43 secs
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total energy = -43.10047086 Ry
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Harris-Foulkes estimate = -43.10050881 Ry
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estimated scf accuracy < 0.00006636 Ry
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iteration # 4 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.64E-07, avg # of iterations = 3.0
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negative rho (up, down): 0.520E-02 0.000E+00
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total cpu time spent up to now is 15.94 secs
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total energy = -43.10048200 Ry
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Harris-Foulkes estimate = -43.10050657 Ry
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estimated scf accuracy < 0.00005786 Ry
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iteration # 5 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.79E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.521E-02 0.000E+00
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total cpu time spent up to now is 16.38 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
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-29.5190 -13.3827 -11.8181 -11.8181 -8.2739
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! total energy = -43.10049206 Ry
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Harris-Foulkes estimate = -43.10049215 Ry
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estimated scf accuracy < 0.00000028 Ry
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convergence has been achieved in 5 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 2 force = 0.22828756 0.00000000 0.00000000
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atom 2 type 1 force = -0.22828756 0.00000000 0.00000000
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Total force = 0.228288 Total SCF correction = 0.000209
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Entering Dynamics: iteration = 3
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<vel(dt)|acc(dt)> = -1.00000000
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ATOMIC_POSITIONS (bohr)
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C 2.111233715 0.000000000 0.000000000
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O 0.000000000 0.000000000 0.000000000 0 0 0
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Writing output data file pwscf.save
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Check: negative starting charge= -0.004030
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.004018
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negative rho (up, down): 0.522E-02 0.000E+00
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total cpu time spent up to now is 17.29 secs
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 5.0
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negative rho (up, down): 0.504E-02 0.000E+00
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total cpu time spent up to now is 17.85 secs
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total energy = -43.10822211 Ry
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Harris-Foulkes estimate = -43.10938537 Ry
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estimated scf accuracy < 0.00196759 Ry
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iteration # 2 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.97E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.511E-02 0.000E+00
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total cpu time spent up to now is 18.35 secs
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total energy = -43.10863240 Ry
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Harris-Foulkes estimate = -43.10870883 Ry
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estimated scf accuracy < 0.00014840 Ry
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iteration # 3 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.48E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.513E-02 0.000E+00
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total cpu time spent up to now is 18.84 secs
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total energy = -43.10865792 Ry
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Harris-Foulkes estimate = -43.10867109 Ry
|
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estimated scf accuracy < 0.00002262 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.26E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.515E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 19.36 secs
|
|
|
|
total energy = -43.10866233 Ry
|
|
Harris-Foulkes estimate = -43.10866946 Ry
|
|
estimated scf accuracy < 0.00001698 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.70E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.514E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 19.80 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-29.0542 -13.3799 -11.5317 -11.5317 -8.3448
|
|
|
|
! total energy = -43.10866731 Ry
|
|
Harris-Foulkes estimate = -43.10866541 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = 0.06978548 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.06978548 0.00000000 0.00000000
|
|
|
|
Total force = 0.069785 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 4
|
|
|
|
<vel(dt)|acc(dt)> = 1.00000000
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.178125050 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.004018
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004006
|
|
|
|
negative rho (up, down): 0.514E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 20.70 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 0.496E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 21.27 secs
|
|
|
|
total energy = -43.10751887 Ry
|
|
Harris-Foulkes estimate = -43.10890630 Ry
|
|
estimated scf accuracy < 0.00241080 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.41E-05, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.504E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 21.77 secs
|
|
|
|
total energy = -43.10802355 Ry
|
|
Harris-Foulkes estimate = -43.10813466 Ry
|
|
estimated scf accuracy < 0.00021915 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.19E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.508E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 22.26 secs
|
|
|
|
total energy = -43.10806423 Ry
|
|
Harris-Foulkes estimate = -43.10807281 Ry
|
|
estimated scf accuracy < 0.00001682 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.68E-07, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.509E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 22.79 secs
|
|
|
|
total energy = -43.10806347 Ry
|
|
Harris-Foulkes estimate = -43.10808186 Ry
|
|
estimated scf accuracy < 0.00005238 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.68E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.508E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 23.25 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.5132 -13.3877 -11.2100 -11.2100 -8.4210
|
|
|
|
! total energy = -43.10807059 Ry
|
|
Harris-Foulkes estimate = -43.10807079 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = -0.08091770 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.08091770 0.00000000 0.00000000
|
|
|
|
Total force = 0.080918 Total SCF correction = 0.000597
|
|
|
|
Entering Dynamics: iteration = 5
|
|
|
|
<vel(dt)|acc(dt)> = -1.00000000
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.142613191 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.004006
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004012
|
|
|
|
negative rho (up, down): 0.508E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 24.16 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.517E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 24.71 secs
|
|
|
|
total energy = -43.10948163 Ry
|
|
Harris-Foulkes estimate = -43.10987498 Ry
|
|
estimated scf accuracy < 0.00067939 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.79E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.513E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 25.21 secs
|
|
|
|
total energy = -43.10962396 Ry
|
|
Harris-Foulkes estimate = -43.10966246 Ry
|
|
estimated scf accuracy < 0.00007370 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.37E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 25.70 secs
|
|
|
|
total energy = -43.10963842 Ry
|
|
Harris-Foulkes estimate = -43.10964027 Ry
|
|
estimated scf accuracy < 0.00000414 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.14E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.23 secs
|
|
|
|
total energy = -43.10963864 Ry
|
|
Harris-Foulkes estimate = -43.10964414 Ry
|
|
estimated scf accuracy < 0.00001792 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.14E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.70 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.7969 -13.3812 -11.3774 -11.3774 -8.3827
|
|
|
|
! total energy = -43.10963943 Ry
|
|
Harris-Foulkes estimate = -43.10964043 Ry
|
|
estimated scf accuracy < 0.00000090 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = -0.00603146 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00603146 0.00000000 0.00000000
|
|
|
|
Total force = 0.006031 Total SCF correction = 0.001066
|
|
|
|
Entering Dynamics: iteration = 6
|
|
|
|
<vel(dt)|acc(dt)> = 1.00000000
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.105846099 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.004012
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004019
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 27.60 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.522E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 28.16 secs
|
|
|
|
total energy = -43.10809218 Ry
|
|
Harris-Foulkes estimate = -43.10852358 Ry
|
|
estimated scf accuracy < 0.00074707 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.47E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.517E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 28.66 secs
|
|
|
|
total energy = -43.10824344 Ry
|
|
Harris-Foulkes estimate = -43.10826893 Ry
|
|
estimated scf accuracy < 0.00005367 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.37E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.516E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 29.15 secs
|
|
|
|
total energy = -43.10825206 Ry
|
|
Harris-Foulkes estimate = -43.10825953 Ry
|
|
estimated scf accuracy < 0.00001349 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.515E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 29.66 secs
|
|
|
|
total energy = -43.10825542 Ry
|
|
Harris-Foulkes estimate = -43.10825707 Ry
|
|
estimated scf accuracy < 0.00000420 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.20E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.515E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 30.11 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-29.0988 -13.3808 -11.5592 -11.5592 -8.3372
|
|
|
|
! total energy = -43.10825611 Ry
|
|
Harris-Foulkes estimate = -43.10825612 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = 0.08340433 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.08340433 0.00000000 0.00000000
|
|
|
|
Total force = 0.083404 Total SCF correction = 0.000090
|
|
|
|
Entering Dynamics: iteration = 7
|
|
|
|
<vel(dt)|acc(dt)> = -1.00000000
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.123203707 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.004019
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004016
|
|
|
|
negative rho (up, down): 0.515E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 31.01 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.510E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 31.55 secs
|
|
|
|
total energy = -43.10927609 Ry
|
|
Harris-Foulkes estimate = -43.10938121 Ry
|
|
estimated scf accuracy < 0.00017936 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.512E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 32.05 secs
|
|
|
|
total energy = -43.10931438 Ry
|
|
Harris-Foulkes estimate = -43.10932256 Ry
|
|
estimated scf accuracy < 0.00001594 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.513E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 32.54 secs
|
|
|
|
total energy = -43.10931729 Ry
|
|
Harris-Foulkes estimate = -43.10931810 Ry
|
|
estimated scf accuracy < 0.00000146 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.46E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.513E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 33.06 secs
|
|
|
|
total energy = -43.10931732 Ry
|
|
Harris-Foulkes estimate = -43.10931858 Ry
|
|
estimated scf accuracy < 0.00000333 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.46E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.513E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 33.53 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.9567 -13.3815 -11.4733 -11.4733 -8.3584
|
|
|
|
! total energy = -43.10931784 Ry
|
|
Harris-Foulkes estimate = -43.10931784 Ry
|
|
estimated scf accuracy < 9.7E-09 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = 0.03989175 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.03989175 0.00000000 0.00000000
|
|
|
|
Total force = 0.039892 Total SCF correction = 0.000077
|
|
|
|
Entering Dynamics: iteration = 8
|
|
|
|
<vel(dt)|acc(dt)> = 1.00000000
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.147545054 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.004016
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004011
|
|
|
|
negative rho (up, down): 0.513E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 34.43 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.506E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 34.98 secs
|
|
|
|
total energy = -43.10950794 Ry
|
|
Harris-Foulkes estimate = -43.10969842 Ry
|
|
estimated scf accuracy < 0.00032979 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.30E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.509E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 35.47 secs
|
|
|
|
total energy = -43.10957691 Ry
|
|
Harris-Foulkes estimate = -43.10959292 Ry
|
|
estimated scf accuracy < 0.00002954 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.510E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 35.97 secs
|
|
|
|
total energy = -43.10958229 Ry
|
|
Harris-Foulkes estimate = -43.10958382 Ry
|
|
estimated scf accuracy < 0.00000276 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.76E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 36.49 secs
|
|
|
|
total energy = -43.10958229 Ry
|
|
Harris-Foulkes estimate = -43.10958478 Ry
|
|
estimated scf accuracy < 0.00000666 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.76E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 36.96 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.7587 -13.3835 -11.3550 -11.3550 -8.3869
|
|
|
|
! total energy = -43.10958333 Ry
|
|
Harris-Foulkes estimate = -43.10958333 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = -0.01674798 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.01674798 0.00000000 0.00000000
|
|
|
|
Total force = 0.016748 Total SCF correction = 0.000103
|
|
|
|
Entering Dynamics: iteration = 9
|
|
|
|
<vel(dt)|acc(dt)> = -1.00000000
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.144386300 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.004011
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004012
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 37.86 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.47E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 38.61 secs
|
|
|
|
total energy = -43.10962510 Ry
|
|
Harris-Foulkes estimate = -43.11992403 Ry
|
|
estimated scf accuracy < 0.00000556 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.56E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 39.07 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.7820 -13.3825 -11.3684 -11.3684 -8.3789
|
|
|
|
! total energy = -43.10962617 Ry
|
|
Harris-Foulkes estimate = -43.10962663 Ry
|
|
estimated scf accuracy < 0.00000067 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = -0.00959272 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00959272 0.00000000 0.00000000
|
|
|
|
Total force = 0.009593 Total SCF correction = 0.000214
|
|
|
|
Entering Dynamics: iteration = 10
|
|
|
|
<vel(dt)|acc(dt)> = 1.00000000
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.139369048 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.004012
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004013
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 39.97 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.512E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 40.48 secs
|
|
|
|
total energy = -43.10964264 Ry
|
|
Harris-Foulkes estimate = -43.10965352 Ry
|
|
estimated scf accuracy < 0.00001772 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.77E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.512E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 40.97 secs
|
|
|
|
total energy = -43.10964656 Ry
|
|
Harris-Foulkes estimate = -43.10964757 Ry
|
|
estimated scf accuracy < 0.00000186 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.86E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 41.42 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.8256 -13.3829 -11.3947 -11.3947 -8.3776
|
|
|
|
! total energy = -43.10964694 Ry
|
|
Harris-Foulkes estimate = -43.10964697 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = 0.00178438 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00178438 0.00000000 0.00000000
|
|
|
|
Total force = 0.001784 Total SCF correction = 0.000235
|
|
|
|
Entering Dynamics: iteration = 11
|
|
|
|
<vel(dt)|acc(dt)> = -1.00000000
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.139714392 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.004013
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004013
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 42.32 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.50E-09, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 43.03 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.8188 -13.3802 -11.3905 -11.3905 -8.3775
|
|
|
|
! total energy = -43.10964720 Ry
|
|
Harris-Foulkes estimate = -43.10600569 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = 0.00078109 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00078109 0.00000000 0.00000000
|
|
|
|
Total force = 0.000781 Total SCF correction = 0.000685
|
|
|
|
Damped Dynamics: convergence achieved in 12 steps
|
|
|
|
End of damped dynamics calculation
|
|
|
|
Final energy = -43.1096471956 Ry
|
|
|
|
|
|
CELL_PARAMETERS (alat)
|
|
1.000000000 0.000000000 0.000000000
|
|
0.000000000 1.000000000 0.000000000
|
|
0.000000000 0.000000000 1.000000000
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.139714392 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 43.48s CPU time, 47.75s wall time
|
|
|
|
init_run : 3.53s CPU
|
|
electrons : 29.13s CPU ( 12 calls, 2.428 s avg)
|
|
update_pot : 3.24s CPU ( 11 calls, 0.294 s avg)
|
|
forces : 3.80s CPU ( 12 calls, 0.317 s avg)
|
|
|
|
|
|
electrons : 29.13s CPU ( 12 calls, 2.428 s avg)
|
|
c_bands : 5.90s CPU ( 59 calls, 0.100 s avg)
|
|
sum_band : 9.46s CPU ( 59 calls, 0.160 s avg)
|
|
v_of_rho : 3.86s CPU ( 69 calls, 0.056 s avg)
|
|
v_h : 0.96s CPU ( 69 calls, 0.014 s avg)
|
|
v_xc : 2.90s CPU ( 69 calls, 0.042 s avg)
|
|
newd : 8.01s CPU ( 69 calls, 0.116 s avg)
|
|
mix_rho : 0.18s CPU ( 59 calls, 0.003 s avg)
|
|
|
|
c_bands : 5.90s CPU ( 59 calls, 0.100 s avg)
|
|
init_us_2 : 0.24s CPU ( 119 calls, 0.002 s avg)
|
|
cegterg : 5.62s CPU ( 59 calls, 0.095 s avg)
|
|
|
|
sum_band : 9.46s CPU ( 59 calls, 0.160 s avg)
|
|
becsum : 0.00s CPU ( 59 calls, 0.000 s avg)
|
|
addusdens : 6.23s CPU ( 59 calls, 0.106 s avg)
|
|
|
|
cegterg : 5.62s CPU ( 59 calls, 0.095 s avg)
|
|
h_psi : 4.97s CPU ( 220 calls, 0.023 s avg)
|
|
g_psi : 0.07s CPU ( 160 calls, 0.000 s avg)
|
|
diaghg : 0.05s CPU ( 206 calls, 0.000 s avg)
|
|
update : 0.10s CPU ( 160 calls, 0.001 s avg)
|
|
last : 0.05s CPU ( 67 calls, 0.001 s avg)
|
|
|
|
h_psi : 4.97s CPU ( 220 calls, 0.023 s avg)
|
|
init : 0.01s CPU ( 220 calls, 0.000 s avg)
|
|
add_vuspsi : 0.10s CPU ( 220 calls, 0.000 s avg)
|
|
s_psi : 0.11s CPU ( 220 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
ccalbec : 0.05s CPU ( 59 calls, 0.001 s avg)
|
|
cft3 : 5.67s CPU ( 512 calls, 0.011 s avg)
|
|
cft3s : 5.40s CPU ( 1451 calls, 0.004 s avg)
|
|
interpolate : 2.55s CPU ( 128 calls, 0.020 s avg)
|
|
davcio : 0.00s CPU ( 57 calls, 0.000 s avg)
|
|
|