mirror of https://gitlab.com/QEF/q-e.git
Forgot this one
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5711 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
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0b99074677
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Program PWSCF v.4.1a starts ...
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Today is 14Jul2009 at 20:35:28
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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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Waiting for input...
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Presently no symmetry can be used with electric field
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file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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gamma-point specific algorithms are used
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bravais-lattice index = 0
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lattice parameter (a_0) = 4.7037 a.u.
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unit-cell volume = 1339.2634 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 3
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number of electrons = 40.00
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number of Kohn-Sham states= 24
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 120.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 4.703667 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 1.414214 0.000000 )
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a(3) = ( 0.000000 0.000000 9.100000 )
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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 0.707107 0.000000 )
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b(3) = ( 0.000000 0.000000 0.109890 )
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PseudoPot. # 1 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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PseudoPot. # 2 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. # 3 for Ni read from file Ni.pz-nd-rrkjus.UPF
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1203 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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C 4.00 1.00000 C ( 1.00)
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O 6.00 1.00000 O ( 1.00)
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Ni 10.00 1.00000 Ni( 1.00)
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No symmetry!
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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) = ( -0.0036404 0.0211954 1.5467374 )
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2 O tau( 2) = ( -0.0063486 0.0419243 2.0202197 )
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3 Ni tau( 3) = ( 0.4852738 0.0019733 0.9771355 )
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4 Ni tau( 4) = ( -0.0004955 0.7023668 0.4541784 )
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5 Ni tau( 5) = ( 0.5000000 0.0000000 0.0000000 )
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number of k points= 1 gaussian broad. (Ry)= 0.0300 ngauss = -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 = 67.2504 ( 14878 G-vectors) FFT grid: ( 18, 24,150)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.67 Mb ( 1831, 24)
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NL pseudopotentials 1.96 Mb ( 1831, 70)
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Each V/rho on FFT grid 0.99 Mb ( 64800)
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Each G-vector array 0.11 Mb ( 14878)
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G-vector shells 0.03 Mb ( 4364)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.34 Mb ( 1831, 96)
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Each subspace H/S matrix 0.07 Mb ( 96, 96)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 70, 24)
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Arrays for rho mixing 7.91 Mb ( 64800, 8)
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Check: negative/imaginary core charge= -0.000145 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.212815
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starting charge 39.99895, renormalised to 40.00000
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negative rho (up, down): 0.213E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole -0.0015 au, -0.0037 Debye
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Dipole field 0.0000 au
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Potential amp. 0.0011 Ry
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Total length 40.2352 bhor
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Starting wfc are 26 atomic wfcs
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total cpu time spent up to now is 2.05 secs
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per-process dynamical memory: 18.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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negative rho (up, down): 0.198E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole -1.7474 au, -4.4414 Debye
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Dipole field -0.0164 au
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Potential amp. 1.3194 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 2.52 secs
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total energy = -299.24178005 Ry
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Harris-Foulkes estimate = -300.99296434 Ry
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estimated scf accuracy < 3.77724768 Ry
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iteration # 2 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.44E-03, avg # of iterations = 9.0
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negative rho (up, down): 0.169E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.8052 au, 2.0465 Debye
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Dipole field 0.0076 au
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Potential amp. -0.6079 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 3.05 secs
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total energy = -295.40388697 Ry
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Harris-Foulkes estimate = -305.95563842 Ry
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estimated scf accuracy < 180.98165461 Ry
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iteration # 3 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.44E-03, avg # of iterations = 6.0
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negative rho (up, down): 0.178E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.5744 au, 1.4599 Debye
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Dipole field 0.0054 au
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Potential amp. -0.4337 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 3.61 secs
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total energy = -300.47129697 Ry
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Harris-Foulkes estimate = -300.90744052 Ry
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estimated scf accuracy < 1.74086187 Ry
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iteration # 4 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.35E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.184E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.4629 au, 1.1766 Debye
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Dipole field 0.0043 au
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Potential amp. -0.3495 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 4.05 secs
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total energy = -300.53714976 Ry
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Harris-Foulkes estimate = -300.80970304 Ry
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estimated scf accuracy < 2.61164023 Ry
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iteration # 5 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.35E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.183E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.4531 au, 1.1516 Debye
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Dipole field 0.0043 au
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Potential amp. -0.3421 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 4.48 secs
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total energy = -300.62649748 Ry
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Harris-Foulkes estimate = -300.74370845 Ry
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estimated scf accuracy < 2.59613454 Ry
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iteration # 6 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.35E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.190E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.3431 au, 0.8720 Debye
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Dipole field 0.0032 au
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Potential amp. -0.2590 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 4.91 secs
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total energy = -300.63380089 Ry
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Harris-Foulkes estimate = -300.68704638 Ry
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estimated scf accuracy < 0.52807226 Ry
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iteration # 7 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.32E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.193E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.3110 au, 0.7904 Debye
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Dipole field 0.0029 au
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Potential amp. -0.2348 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 5.35 secs
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total energy = -300.64477468 Ry
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Harris-Foulkes estimate = -300.65842852 Ry
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estimated scf accuracy < 0.25582871 Ry
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iteration # 8 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.40E-04, avg # of iterations = 6.0
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negative rho (up, down): 0.197E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.2376 au, 0.6040 Debye
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Dipole field 0.0022 au
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Potential amp. -0.1794 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 5.81 secs
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total energy = -300.64559244 Ry
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Harris-Foulkes estimate = -300.65285651 Ry
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estimated scf accuracy < 0.11745466 Ry
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iteration # 9 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.94E-04, avg # of iterations = 1.0
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negative rho (up, down): 0.201E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.1662 au, 0.4223 Debye
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Dipole field 0.0016 au
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Potential amp. -0.1255 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 6.24 secs
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total energy = -300.64238182 Ry
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Harris-Foulkes estimate = -300.64819722 Ry
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estimated scf accuracy < 0.05761725 Ry
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iteration # 10 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.44E-04, avg # of iterations = 1.0
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negative rho (up, down): 0.203E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.1328 au, 0.3376 Debye
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Dipole field 0.0012 au
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Potential amp. -0.1003 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 6.68 secs
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total energy = -300.64331645 Ry
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Harris-Foulkes estimate = -300.64548524 Ry
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estimated scf accuracy < 0.03055068 Ry
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iteration # 11 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 7.64E-05, avg # of iterations = 3.0
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negative rho (up, down): 0.210E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole -0.0246 au, -0.0626 Debye
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Dipole field -0.0002 au
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Potential amp. 0.0186 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 7.12 secs
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total energy = -300.64160601 Ry
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Harris-Foulkes estimate = -300.64437703 Ry
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estimated scf accuracy < 0.01095524 Ry
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iteration # 12 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.74E-05, avg # of iterations = 9.0
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negative rho (up, down): 0.211E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole -0.0340 au, -0.0865 Debye
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Dipole field -0.0003 au
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Potential amp. 0.0257 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 7.61 secs
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total energy = -300.64217389 Ry
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Harris-Foulkes estimate = -300.64260067 Ry
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estimated scf accuracy < 0.01804378 Ry
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iteration # 13 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.74E-05, avg # of iterations = 1.0
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negative rho (up, down): 0.213E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole -0.0651 au, -0.1655 Debye
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Dipole field -0.0006 au
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Potential amp. 0.0492 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 8.05 secs
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total energy = -300.64210809 Ry
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Harris-Foulkes estimate = -300.64235650 Ry
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estimated scf accuracy < 0.00563648 Ry
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iteration # 14 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.41E-05, avg # of iterations = 4.0
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|
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negative rho (up, down): 0.213E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole -0.0699 au, -0.1776 Debye
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Dipole field -0.0007 au
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Potential amp. 0.0528 Ry
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Total length 40.2352 bhor
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total cpu time spent up to now is 8.50 secs
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total energy = -300.64220614 Ry
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Harris-Foulkes estimate = -300.64221893 Ry
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estimated scf accuracy < 0.00024679 Ry
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iteration # 15 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.17E-07, avg # of iterations = 5.0
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negative rho (up, down): 0.213E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole -0.0723 au, -0.1839 Debye
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Dipole field -0.0007 au
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Potential amp. 0.0546 Ry
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Total length 40.2352 bhor
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|
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|
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total cpu time spent up to now is 8.96 secs
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total energy = -300.64220856 Ry
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Harris-Foulkes estimate = -300.64220917 Ry
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estimated scf accuracy < 0.00001210 Ry
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iteration # 16 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.03E-08, avg # of iterations = 3.0
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|
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negative rho (up, down): 0.213E+00 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole -0.0737 au, -0.1873 Debye
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Dipole field -0.0007 au
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|
||||
Potential amp. 0.0557 Ry
|
||||
Total length 40.2352 bhor
|
||||
|
||||
|
||||
total cpu time spent up to now is 9.42 secs
|
||||
|
||||
total energy = -300.64220914 Ry
|
||||
Harris-Foulkes estimate = -300.64220850 Ry
|
||||
estimated scf accuracy < 0.00001624 Ry
|
||||
|
||||
iteration # 17 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.03E-08, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.213E+00 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0733 au, -0.1862 Debye
|
||||
Dipole field -0.0007 au
|
||||
|
||||
Potential amp. 0.0553 Ry
|
||||
Total length 40.2352 bhor
|
||||
|
||||
|
||||
total cpu time spent up to now is 9.85 secs
|
||||
|
||||
total energy = -300.64220938 Ry
|
||||
Harris-Foulkes estimate = -300.64221022 Ry
|
||||
estimated scf accuracy < 0.00000144 Ry
|
||||
|
||||
iteration # 18 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.60E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.213E+00 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0744 au, -0.1891 Debye
|
||||
Dipole field -0.0007 au
|
||||
|
||||
Potential amp. 0.0562 Ry
|
||||
Total length 40.2352 bhor
|
||||
|
||||
|
||||
total cpu time spent up to now is 10.29 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1831 PWs) bands (ev):
|
||||
|
||||
-24.9045 -12.5076 -9.4033 -8.1073 -8.0499 -5.9136 -5.5672 -5.1272
|
||||
-4.7121 -4.5122 -4.0959 -3.9088 -3.6288 -3.4106 -3.3221 -2.8813
|
||||
-2.7623 -2.6929 -2.6209 -2.3150 -2.0364 -1.4650 0.1282 1.5538
|
||||
|
||||
the Fermi energy is -2.2134 ev
|
||||
|
||||
! total energy = -300.64220912 Ry
|
||||
Harris-Foulkes estimate = -300.64220803 Ry
|
||||
estimated scf accuracy < 0.00000057 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -2536.08710263 Ry
|
||||
hartree contribution = 1295.00275677 Ry
|
||||
xc contribution = -98.69307131 Ry
|
||||
ewald contribution = 1039.11537436 Ry
|
||||
electric field correction = 0.00005194 Ry
|
||||
smearing contrib. (-TS) = 0.01978175 Ry
|
||||
|
||||
convergence has been achieved in 18 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 10.35s CPU time, 10.64s wall time
|
||||
|
||||
init_run : 1.95s CPU
|
||||
electrons : 8.24s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.04s CPU
|
||||
potinit : 0.35s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 2.11s CPU ( 18 calls, 0.117 s avg)
|
||||
sum_band : 2.89s CPU ( 18 calls, 0.161 s avg)
|
||||
v_of_rho : 0.31s CPU ( 19 calls, 0.016 s avg)
|
||||
newd : 2.63s CPU ( 19 calls, 0.139 s avg)
|
||||
mix_rho : 0.28s CPU ( 18 calls, 0.016 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.07s CPU ( 37 calls, 0.002 s avg)
|
||||
regterg : 1.90s CPU ( 18 calls, 0.105 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.50s CPU ( 79 calls, 0.019 s avg)
|
||||
s_psi : 0.07s CPU ( 79 calls, 0.001 s avg)
|
||||
g_psi : 0.04s CPU ( 60 calls, 0.001 s avg)
|
||||
rdiaghg : 0.09s CPU ( 78 calls, 0.001 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.07s CPU ( 79 calls, 0.001 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.13s CPU ( 97 calls, 0.001 s avg)
|
||||
cft3 : 0.19s CPU ( 95 calls, 0.002 s avg)
|
||||
cft3s : 1.43s CPU ( 1292 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 18 calls, 0.000 s avg)
|
||||
|
Loading…
Reference in New Issue