mirror of https://gitlab.com/QEF/q-e.git
781 lines
26 KiB
Plaintext
781 lines
26 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17:11:28
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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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WARNING: Pseudopotential # 1 file : O.pz-rrkjus.UPF
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WARNING: WFC # 1(2S) IS NOT CORRECTLY NORMALIZED: norm= 0.954051
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WARNING: WFC HAS BEEN NOW RENORMALIZED
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WARNING: Pseudopotential # 2 file : C.pz-rrkjus.UPF
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WARNING: WFC # 1(2S) IS NOT CORRECTLY NORMALIZED: norm= 0.934380
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WARNING: WFC HAS BEEN NOW 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) = 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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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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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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Generated by new atomic code, or converted to UPF format
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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 0.99 secs
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per-process dynamical memory: 17.9 Mb
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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 1.16 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 < 0.20026192 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 1.32 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 < 0.66789131 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 1.49 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 < 0.00901545 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 1.64 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 < 0.00127296 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 1.81 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 < 0.00075978 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 1.96 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 2.12 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 2.29 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 2.45 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 2.61 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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The total energy is the sum of the following terms:
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one-electron contribution = -64.82035765 Ry
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hartree contribution = 33.54953014 Ry
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xc contribution = -9.76964889 Ry
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ewald contribution = -2.05579972 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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BFGS Geometry Optimization
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number of scf cycles = 1
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number of bfgs steps = 0
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energy new = -43.0962761273 Ry
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new trust radius = 0.5000000000 bohr
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new conv_thr = 0.0000010000 Ry
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ATOMIC_POSITIONS (bohr)
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C 1.756000000 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= -0.004101
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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 2.87 secs
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per-process dynamical memory: 17.9 Mb
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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 = 7.0
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negative rho (up, down): 0.715E-02 0.000E+00
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total cpu time spent up to now is 3.07 secs
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total energy = -42.78463114 Ry
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Harris-Foulkes estimate = -42.89207640 Ry
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estimated scf accuracy < 0.17156681 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 = 1.72E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.635E-02 0.000E+00
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total cpu time spent up to now is 3.23 secs
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total energy = -42.81869997 Ry
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Harris-Foulkes estimate = -42.82557580 Ry
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estimated scf accuracy < 0.01225516 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 = 1.23E-04, avg # of iterations = 2.0
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negative rho (up, down): 0.622E-02 0.000E+00
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total cpu time spent up to now is 3.39 secs
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total energy = -42.82122315 Ry
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Harris-Foulkes estimate = -42.82221953 Ry
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estimated scf accuracy < 0.00188047 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 = 1.88E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.606E-02 0.000E+00
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total cpu time spent up to now is 3.55 secs
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total energy = -42.82168317 Ry
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Harris-Foulkes estimate = -42.82179628 Ry
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estimated scf accuracy < 0.00026711 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 = 2.67E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.607E-02 0.000E+00
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total cpu time spent up to now is 3.72 secs
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total energy = -42.82172937 Ry
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Harris-Foulkes estimate = -42.82173477 Ry
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estimated scf accuracy < 0.00001034 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 = 1.03E-07, avg # of iterations = 3.0
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negative rho (up, down): 0.607E-02 0.000E+00
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total cpu time spent up to now is 3.89 secs
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total energy = -42.82173558 Ry
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Harris-Foulkes estimate = -42.82173882 Ry
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estimated scf accuracy < 0.00000705 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 = 7.05E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.607E-02 0.000E+00
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total cpu time spent up to now is 4.03 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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-32.0594 -13.6139 -13.6139 -13.4515 -7.8456
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! total energy = -42.82173666 Ry
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Harris-Foulkes estimate = -42.82173673 Ry
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estimated scf accuracy < 0.00000009 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -74.40958518 Ry
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hartree contribution = 38.06601109 Ry
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xc contribution = -10.35398789 Ry
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ewald contribution = 3.87582532 Ry
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convergence has been achieved in 7 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 2 force = 1.92934742 0.00000000 0.00000000
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atom 2 type 1 force = -1.92934742 0.00000000 0.00000000
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Total force = 1.929347 Total SCF correction = 0.000468
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -43.0962761273 Ry
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energy new = -42.8217366619 Ry
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CASE: energy _new > energy _old
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new trust radius = 0.1100204576 bohr
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new conv_thr = 0.0000010000 Ry
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ATOMIC_POSITIONS (bohr)
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C 2.145979542 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= -0.004101
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.004012
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negative rho (up, down): 0.608E-02 0.000E+00
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total cpu time spent up to now is 4.29 secs
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per-process dynamical memory: 17.9 Mb
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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 = 8.0
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negative rho (up, down): 0.414E-02 0.000E+00
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total cpu time spent up to now is 4.49 secs
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total energy = -43.07680718 Ry
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Harris-Foulkes estimate = -43.15869527 Ry
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estimated scf accuracy < 0.12779874 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 = 1.28E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.496E-02 0.000E+00
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total cpu time spent up to now is 4.65 secs
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total energy = -43.10283779 Ry
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Harris-Foulkes estimate = -43.11773953 Ry
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estimated scf accuracy < 0.02462984 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 = 2.46E-04, 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 4.81 secs
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total energy = -43.10885415 Ry
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Harris-Foulkes estimate = -43.11037021 Ry
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estimated scf accuracy < 0.00312878 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 = 3.13E-05, avg # of iterations = 2.0
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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 4.97 secs
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total energy = -43.10957732 Ry
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Harris-Foulkes estimate = -43.10959516 Ry
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estimated scf accuracy < 0.00005690 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 = 5.69E-07, avg # of iterations = 4.0
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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 5.15 secs
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total energy = -43.10957683 Ry
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Harris-Foulkes estimate = -43.10963651 Ry
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estimated scf accuracy < 0.00013247 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 = 5.69E-07, avg # of iterations = 3.0
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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 5.31 secs
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total energy = -43.10960612 Ry
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Harris-Foulkes estimate = -43.10960829 Ry
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estimated scf accuracy < 0.00000622 Ry
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iteration # 7 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.22E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.45 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.7708 -13.3830 -11.3622 -11.3622 -8.3860
|
|
|
|
! total energy = -43.10960673 Ry
|
|
Harris-Foulkes estimate = -43.10960695 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -66.64041705 Ry
|
|
hartree contribution = 34.40062497 Ry
|
|
xc contribution = -9.87380307 Ry
|
|
ewald contribution = -0.99601158 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = -0.01317653 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.01317653 0.00000000 0.00000000
|
|
|
|
Total force = 0.013177 Total SCF correction = 0.000640
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -43.0962761273 Ry
|
|
energy new = -43.1096067287 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0071552531 bohr
|
|
new conv_thr = 0.0000010000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.138824289 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 5.71 secs
|
|
|
|
per-process dynamical memory: 17.9 Mb
|
|
|
|
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): 0.513E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.88 secs
|
|
|
|
total energy = -43.10963937 Ry
|
|
Harris-Foulkes estimate = -43.10965476 Ry
|
|
estimated scf accuracy < 0.00002701 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.70E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.512E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.04 secs
|
|
|
|
total energy = -43.10964533 Ry
|
|
Harris-Foulkes estimate = -43.10964639 Ry
|
|
estimated scf accuracy < 0.00000213 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.13E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.18 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.8308 -13.3839 -11.3980 -11.3980 -8.3768
|
|
|
|
! total energy = -43.10964576 Ry
|
|
Harris-Foulkes estimate = -43.10964582 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -66.76602706 Ry
|
|
hartree contribution = 34.46087520 Ry
|
|
xc contribution = -9.88135630 Ry
|
|
ewald contribution = -0.92313759 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = 0.00296529 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00296529 0.00000000 0.00000000
|
|
|
|
Total force = 0.002965 Total SCF correction = 0.000298
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -43.1096067287 Ry
|
|
energy new = -43.1096457583 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0013144353 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.140138725 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 6.45 secs
|
|
|
|
per-process dynamical memory: 17.9 Mb
|
|
|
|
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 = 1.22E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.69 secs
|
|
|
|
total energy = -43.10964718 Ry
|
|
Harris-Foulkes estimate = -43.10964794 Ry
|
|
estimated scf accuracy < 0.00000124 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.24E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.85 secs
|
|
|
|
total energy = -43.10964745 Ry
|
|
Harris-Foulkes estimate = -43.10964756 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.99 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.8183 -13.3823 -11.3905 -11.3905 -8.3788
|
|
|
|
! total energy = -43.10964748 Ry
|
|
Harris-Foulkes estimate = -43.10964751 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -66.74187072 Ry
|
|
hartree contribution = 34.44852675 Ry
|
|
xc contribution = -9.87974072 Ry
|
|
ewald contribution = -0.93656279 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = -0.00011641 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00011641 0.00000000 0.00000000
|
|
|
|
Total force = 0.000116 Total SCF correction = 0.000158
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
bfgs converged in 5 scf cycles and 3 bfgs steps
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -43.1096474843 Ry
|
|
new unit-cell volume = 1728.00000 a.u.^3 ( 256.06318 Ang^3 )
|
|
|
|
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 2.140138725 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 7.14s CPU time, 7.55s wall time
|
|
|
|
init_run : 0.94s CPU
|
|
electrons : 4.96s CPU ( 5 calls, 0.991 s avg)
|
|
update_pot : 0.27s CPU ( 4 calls, 0.068 s avg)
|
|
forces : 0.40s CPU ( 5 calls, 0.080 s avg)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU
|
|
potinit : 0.05s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 0.86s CPU ( 31 calls, 0.028 s avg)
|
|
sum_band : 1.76s CPU ( 31 calls, 0.057 s avg)
|
|
v_of_rho : 0.57s CPU ( 35 calls, 0.016 s avg)
|
|
newd : 1.27s CPU ( 35 calls, 0.036 s avg)
|
|
mix_rho : 0.26s CPU ( 31 calls, 0.009 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.06s CPU ( 63 calls, 0.001 s avg)
|
|
regterg : 0.80s CPU ( 31 calls, 0.026 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.69s CPU ( 116 calls, 0.006 s avg)
|
|
s_psi : 0.01s CPU ( 116 calls, 0.000 s avg)
|
|
g_psi : 0.02s CPU ( 84 calls, 0.000 s avg)
|
|
rdiaghg : 0.02s CPU ( 110 calls, 0.000 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.01s CPU ( 116 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
calbec : 0.03s CPU ( 167 calls, 0.000 s avg)
|
|
cft3 : 0.77s CPU ( 282 calls, 0.003 s avg)
|
|
cft3s : 0.74s CPU ( 757 calls, 0.001 s avg)
|
|
interpolate : 0.36s CPU ( 66 calls, 0.006 s avg)
|
|
davcio : 0.00s CPU ( 30 calls, 0.000 s avg)
|
|
|