mirror of https://gitlab.com/QEF/q-e.git
1033 lines
38 KiB
Plaintext
1033 lines
38 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:31:12
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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file Fe.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) = 8.1900 a.u.
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unit-cell volume = 274.6766 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 28.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 240.0000 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)= 8.190000 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) = ( 0.500000 0.500000 1.000000 )
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a(2) = ( 0.500000 1.000000 0.500000 )
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a(3) = ( 1.000000 0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -0.500000 -0.500000 1.500000 )
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b(2) = ( -0.500000 1.500000 -0.500000 )
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b(3) = ( 1.500000 -0.500000 -0.500000 )
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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 Fe read from file Fe.pz-nd-rrkjus.UPF
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 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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PseudoPot. # 3 for Fe read from file Fe.pz-nd-rrkjus.UPF
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 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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O1 6.00 1.00000 O ( 1.00)
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Fe1 8.00 1.00000 Fe( 1.00)
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Fe2 8.00 1.00000 Fe( 1.00)
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Starting magnetic structure
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atomic species magnetization
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O1 0.000
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Fe1 0.500
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Fe2 -0.500
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LDA+U calculation, Hubbard_lmax = 2
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atomic species L Hubbard U Hubbard alpha
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Fe1 2 0.316044 0.000000
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Fe2 2 0.316044 0.000000
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6 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 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
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2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 )
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3 Fe1 tau( 3) = ( 0.1000000 0.1000000 0.1000000 )
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4 Fe2 tau( 4) = ( 0.9000000 0.9000000 0.9000000 )
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number of k points= 2 gaussian broad. (Ry)= 0.0100 ngauss = 0
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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G cutoff = 407.7738 ( 8628 G-vectors) FFT grid: ( 50, 50, 50)
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G cutoff = 203.8869 ( 3056 G-vectors) smooth grid: ( 36, 36, 36)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.11 Mb ( 366, 20)
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Atomic wavefunctions 0.11 Mb ( 366, 20)
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NL pseudopotentials 0.29 Mb ( 366, 52)
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Each V/rho on FFT grid 3.81 Mb ( 125000, 2)
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Each G-vector array 0.07 Mb ( 8628)
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G-vector shells 0.00 Mb ( 342)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.22 Mb ( 366, 80)
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Each subspace H/S matrix 0.05 Mb ( 80, 80)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 52, 20)
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Arrays for rho mixing 15.26 Mb ( 125000, 8)
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Check: negative/imaginary core charge= -0.000006 0.000000
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Initial potential from superposition of free atoms
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starting charge 27.99905, renormalised to 28.00000
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Parameters of the lda+U calculation:
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Number of iteration with fixed ns = 0
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Starting ns and Hubbard U :
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enter write_ns
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U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
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alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
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atom 3 Tr[ns(na)]= 6.0000000
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atom 3 spin 1
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eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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atom 3 spin 2
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eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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atom 4 Tr[ns(na)]= 6.0000000
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atom 4 spin 1
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eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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atom 4 spin 2
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eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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nsum = 12.0000000
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exit write_ns
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfc are 20 atomic wfcs
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total cpu time spent up to now is 2.25 secs
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per-process dynamical memory: 26.7 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 = 2.0
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enter write_ns
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U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
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alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
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atom 3 Tr[ns(na)]= 5.9230181
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atom 3 spin 1
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eigenvalues: 0.8583443 0.8583443 0.9534670 0.9534670 1.0761822
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eigenvectors
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1 -0.2852435 0.1944614 0.5568350 0.0794329 0.7512963
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2 0.0794329 -0.7552499 0.5460335 0.2852435 -0.2092165
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3 -0.0687444 -0.2175293 0.2001292 -0.9526808 -0.0174001
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4 0.9526808 0.1054987 0.1356365 -0.0687444 0.2411352
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.945 0.011 0.011 0.000 0.022
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0.011 0.937 0.070 0.019 -0.070
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0.011 0.070 0.937 -0.019 -0.070
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0.000 0.019 -0.019 0.945 0.000
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0.022 -0.070 -0.070 0.000 0.937
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atom 3 spin 2
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eigenvalues: 0.1160290 0.1160290 0.3289826 0.3289826 0.3331900
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eigenvectors
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1 0.7440437 0.0346258 -0.2860017 -0.5479172 -0.2513759
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2 0.5479172 -0.3102551 0.1251407 0.7440437 -0.1851144
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3 0.2824871 0.7190162 -0.1615968 0.2576564 0.5574194
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4 0.2576564 -0.2285283 0.7369505 -0.2824871 0.5084221
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5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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occupations
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0.147 0.031 0.031 0.000 0.061
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0.031 0.310 0.012 0.053 -0.012
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0.031 0.012 0.310 -0.053 -0.012
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0.000 0.053 -0.053 0.147 0.000
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0.061 -0.012 -0.012 0.000 0.310
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atom 4 Tr[ns(na)]= 5.9230181
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atom 4 spin 1
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eigenvalues: 0.1160290 0.1160290 0.3289826 0.3289826 0.3331900
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eigenvectors
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1 -0.6297309 -0.0914716 0.3042268 0.6762051 0.2127552
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2 -0.6762051 0.2984797 -0.0700231 -0.6297309 0.2284566
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3 0.2965626 0.7049901 -0.1197962 0.2413222 0.5851940
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4 0.2413222 -0.2686976 0.7448882 -0.2965626 0.4761906
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5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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occupations
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0.147 0.031 0.031 0.000 0.061
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0.031 0.310 0.012 0.053 -0.012
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0.031 0.012 0.310 -0.053 -0.012
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0.000 0.053 -0.053 0.147 0.000
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0.061 -0.012 -0.012 0.000 0.310
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atom 4 spin 2
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eigenvalues: 0.8583443 0.8583443 0.9534670 0.9534670 1.0761822
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eigenvectors
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1 0.2670811 -0.0601429 -0.6433158 -0.1278325 -0.7034587
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2 0.1278325 -0.7775606 0.4408656 0.2670811 -0.3366950
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3 0.2707198 -0.1665252 0.2350478 -0.9159898 0.0685225
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4 -0.9159898 -0.1752664 -0.0565819 -0.2707198 -0.2318483
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5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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occupations
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0.945 0.011 0.011 0.000 0.022
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0.011 0.937 0.070 0.019 -0.070
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0.011 0.070 0.937 -0.019 -0.070
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0.000 0.019 -0.019 0.945 0.000
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0.022 -0.070 -0.070 0.000 0.937
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nsum = 11.8460362
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exit write_ns
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total cpu time spent up to now is 2.67 secs
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total energy = -172.18833660 Ry
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Harris-Foulkes estimate = -174.24987429 Ry
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estimated scf accuracy < 4.50946691 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.63 Bohr mag/cell
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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 = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 3.09 secs
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total energy = -171.64685057 Ry
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Harris-Foulkes estimate = -175.25926763 Ry
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estimated scf accuracy < 25.00069095 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 2.08 Bohr mag/cell
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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 = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 3.50 secs
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total energy = -173.48146951 Ry
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Harris-Foulkes estimate = -173.66175511 Ry
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estimated scf accuracy < 1.93501331 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 6.70 Bohr mag/cell
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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 = 6.91E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 3.91 secs
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total energy = -173.39309290 Ry
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Harris-Foulkes estimate = -173.51150045 Ry
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estimated scf accuracy < 0.89315006 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 6.31 Bohr mag/cell
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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 = 3.19E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 4.32 secs
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total energy = -173.45811482 Ry
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Harris-Foulkes estimate = -173.74479119 Ry
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estimated scf accuracy < 9.03128704 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 3.71 Bohr mag/cell
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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 = 3.19E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 4.72 secs
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total energy = -173.47878551 Ry
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Harris-Foulkes estimate = -173.51814779 Ry
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estimated scf accuracy < 0.50649136 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 5.01 Bohr mag/cell
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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 = 1.81E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 5.13 secs
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total energy = -173.58442794 Ry
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Harris-Foulkes estimate = -173.59435542 Ry
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estimated scf accuracy < 0.99311406 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 5.86 Bohr mag/cell
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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 = 1.81E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 5.53 secs
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total energy = -173.55570914 Ry
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Harris-Foulkes estimate = -173.59465493 Ry
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estimated scf accuracy < 0.72424207 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 5.41 Bohr mag/cell
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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 = 1.81E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 5.93 secs
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total energy = -173.57715410 Ry
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Harris-Foulkes estimate = -173.56848096 Ry
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estimated scf accuracy < 0.08053123 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 4.92 Bohr mag/cell
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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 = 2.88E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 6.34 secs
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total energy = -173.57020056 Ry
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Harris-Foulkes estimate = -173.58355657 Ry
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estimated scf accuracy < 0.44151096 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 5.04 Bohr mag/cell
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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 = 2.88E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 6.74 secs
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total energy = -173.57042396 Ry
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Harris-Foulkes estimate = -173.57479104 Ry
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estimated scf accuracy < 0.07511854 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 4.73 Bohr mag/cell
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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 = 2.68E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 7.15 secs
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total energy = -173.57301449 Ry
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Harris-Foulkes estimate = -173.57913296 Ry
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estimated scf accuracy < 0.36841126 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 4.35 Bohr mag/cell
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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 = 2.68E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 7.56 secs
|
|
|
|
total energy = -173.57804402 Ry
|
|
Harris-Foulkes estimate = -173.57535676 Ry
|
|
estimated scf accuracy < 0.02419290 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.64E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 7.96 secs
|
|
|
|
total energy = -173.56708791 Ry
|
|
Harris-Foulkes estimate = -173.58146909 Ry
|
|
estimated scf accuracy < 0.50722912 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.34 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.64E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 8.36 secs
|
|
|
|
total energy = -173.57518625 Ry
|
|
Harris-Foulkes estimate = -173.57577887 Ry
|
|
estimated scf accuracy < 0.01517417 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.42 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.42E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 8.77 secs
|
|
|
|
total energy = -173.57606352 Ry
|
|
Harris-Foulkes estimate = -173.57619852 Ry
|
|
estimated scf accuracy < 0.00817617 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.50 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.92E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 9.18 secs
|
|
|
|
total energy = -173.57878592 Ry
|
|
Harris-Foulkes estimate = -173.57882809 Ry
|
|
estimated scf accuracy < 0.03297779 Ry
|
|
|
|
total magnetization = -0.02 Bohr mag/cell
|
|
absolute magnetization = 4.39 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.92E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 9.58 secs
|
|
|
|
total energy = -173.57908254 Ry
|
|
Harris-Foulkes estimate = -173.57938999 Ry
|
|
estimated scf accuracy < 0.03425530 Ry
|
|
|
|
total magnetization = 0.01 Bohr mag/cell
|
|
absolute magnetization = 4.38 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.92E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 9.99 secs
|
|
|
|
total energy = -173.57871684 Ry
|
|
Harris-Foulkes estimate = -173.57966239 Ry
|
|
estimated scf accuracy < 0.02567852 Ry
|
|
|
|
total magnetization = -0.01 Bohr mag/cell
|
|
absolute magnetization = 4.39 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.92E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 10.39 secs
|
|
|
|
total energy = -173.57865493 Ry
|
|
Harris-Foulkes estimate = -173.57904598 Ry
|
|
estimated scf accuracy < 0.00466739 Ry
|
|
|
|
total magnetization = 0.01 Bohr mag/cell
|
|
absolute magnetization = 4.42 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.67E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 10.80 secs
|
|
|
|
total energy = -173.57826907 Ry
|
|
Harris-Foulkes estimate = -173.57875098 Ry
|
|
estimated scf accuracy < 0.00355498 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.43 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.27E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 11.20 secs
|
|
|
|
total energy = -173.57965625 Ry
|
|
Harris-Foulkes estimate = -173.57956123 Ry
|
|
estimated scf accuracy < 0.00020070 Ry
|
|
|
|
total magnetization = 0.04 Bohr mag/cell
|
|
absolute magnetization = 4.43 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.17E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.62 secs
|
|
|
|
total energy = -173.57969731 Ry
|
|
Harris-Foulkes estimate = -173.57979688 Ry
|
|
estimated scf accuracy < 0.00033714 Ry
|
|
|
|
total magnetization = 0.08 Bohr mag/cell
|
|
absolute magnetization = 4.47 Bohr mag/cell
|
|
|
|
iteration # 24 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.17E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 12.03 secs
|
|
|
|
total energy = -173.57970141 Ry
|
|
Harris-Foulkes estimate = -173.57974663 Ry
|
|
estimated scf accuracy < 0.00035741 Ry
|
|
|
|
total magnetization = 0.11 Bohr mag/cell
|
|
absolute magnetization = 4.50 Bohr mag/cell
|
|
|
|
iteration # 25 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.17E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 12.43 secs
|
|
|
|
total energy = -173.57970597 Ry
|
|
Harris-Foulkes estimate = -173.57974434 Ry
|
|
estimated scf accuracy < 0.00052938 Ry
|
|
|
|
total magnetization = 0.03 Bohr mag/cell
|
|
absolute magnetization = 4.44 Bohr mag/cell
|
|
|
|
iteration # 26 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.17E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 12.84 secs
|
|
|
|
total energy = -173.57994048 Ry
|
|
Harris-Foulkes estimate = -173.57990083 Ry
|
|
estimated scf accuracy < 0.00014208 Ry
|
|
|
|
total magnetization = 0.01 Bohr mag/cell
|
|
absolute magnetization = 4.42 Bohr mag/cell
|
|
|
|
iteration # 27 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.07E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 13.24 secs
|
|
|
|
total energy = -173.57996687 Ry
|
|
Harris-Foulkes estimate = -173.57998394 Ry
|
|
estimated scf accuracy < 0.00012498 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 28 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.46E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 13.65 secs
|
|
|
|
total energy = -173.58005168 Ry
|
|
Harris-Foulkes estimate = -173.58004976 Ry
|
|
estimated scf accuracy < 0.00017132 Ry
|
|
|
|
total magnetization = 0.01 Bohr mag/cell
|
|
absolute magnetization = 4.44 Bohr mag/cell
|
|
|
|
iteration # 29 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.46E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 14.05 secs
|
|
|
|
total energy = -173.58007076 Ry
|
|
Harris-Foulkes estimate = -173.58007235 Ry
|
|
estimated scf accuracy < 0.00004087 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.46 Bohr mag/cell
|
|
|
|
iteration # 30 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.46E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 14.45 secs
|
|
|
|
total energy = -173.58008550 Ry
|
|
Harris-Foulkes estimate = -173.58008365 Ry
|
|
estimated scf accuracy < 0.00001065 Ry
|
|
|
|
total magnetization = 0.02 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 31 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.80E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 14.85 secs
|
|
|
|
total energy = -173.58008824 Ry
|
|
Harris-Foulkes estimate = -173.58008673 Ry
|
|
estimated scf accuracy < 0.00000591 Ry
|
|
|
|
total magnetization = 0.02 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 32 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.11E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 15.26 secs
|
|
|
|
total energy = -173.58009240 Ry
|
|
Harris-Foulkes estimate = -173.58009157 Ry
|
|
estimated scf accuracy < 0.00000393 Ry
|
|
|
|
total magnetization = 0.02 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 33 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.40E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 15.66 secs
|
|
|
|
total energy = -173.58009197 Ry
|
|
Harris-Foulkes estimate = -173.58009269 Ry
|
|
estimated scf accuracy < 0.00000260 Ry
|
|
|
|
total magnetization = 0.03 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 34 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.29E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 16.07 secs
|
|
|
|
total energy = -173.58009161 Ry
|
|
Harris-Foulkes estimate = -173.58009211 Ry
|
|
estimated scf accuracy < 0.00000288 Ry
|
|
|
|
total magnetization = 0.02 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 35 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.29E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 16.47 secs
|
|
|
|
total energy = -173.58009186 Ry
|
|
Harris-Foulkes estimate = -173.58009171 Ry
|
|
estimated scf accuracy < 0.00000192 Ry
|
|
|
|
total magnetization = 0.03 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 36 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.84E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 16.88 secs
|
|
|
|
total energy = -173.58009181 Ry
|
|
Harris-Foulkes estimate = -173.58009189 Ry
|
|
estimated scf accuracy < 0.00000194 Ry
|
|
|
|
total magnetization = 0.03 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 37 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.84E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 17.29 secs
|
|
|
|
total energy = -173.58009162 Ry
|
|
Harris-Foulkes estimate = -173.58009184 Ry
|
|
estimated scf accuracy < 0.00000198 Ry
|
|
|
|
total magnetization = 0.03 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 38 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.84E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 17.70 secs
|
|
|
|
total energy = -173.58009167 Ry
|
|
Harris-Foulkes estimate = -173.58009171 Ry
|
|
estimated scf accuracy < 0.00000176 Ry
|
|
|
|
total magnetization = 0.03 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 39 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.28E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 18.10 secs
|
|
|
|
total energy = -173.58009159 Ry
|
|
Harris-Foulkes estimate = -173.58009168 Ry
|
|
estimated scf accuracy < 0.00000174 Ry
|
|
|
|
total magnetization = 0.03 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 40 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.22E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 18.50 secs
|
|
|
|
total energy = -173.58009152 Ry
|
|
Harris-Foulkes estimate = -173.58009169 Ry
|
|
estimated scf accuracy < 0.00000194 Ry
|
|
|
|
total magnetization = 0.02 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 41 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.22E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 18.90 secs
|
|
|
|
total energy = -173.58009160 Ry
|
|
Harris-Foulkes estimate = -173.58009162 Ry
|
|
estimated scf accuracy < 0.00000177 Ry
|
|
|
|
total magnetization = 0.02 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 42 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.22E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 19.31 secs
|
|
|
|
total energy = -173.58009160 Ry
|
|
Harris-Foulkes estimate = -173.58009175 Ry
|
|
estimated scf accuracy < 0.00000274 Ry
|
|
|
|
total magnetization = 0.02 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 43 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.22E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 19.72 secs
|
|
|
|
total energy = -173.58008997 Ry
|
|
Harris-Foulkes estimate = -173.58009236 Ry
|
|
estimated scf accuracy < 0.00000235 Ry
|
|
|
|
total magnetization = 0.02 Bohr mag/cell
|
|
absolute magnetization = 4.45 Bohr mag/cell
|
|
|
|
iteration # 44 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.22E-09, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 20.13 secs
|
|
|
|
total energy = -173.58009251 Ry
|
|
Harris-Foulkes estimate = -173.58009239 Ry
|
|
estimated scf accuracy < 0.00000111 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.44 Bohr mag/cell
|
|
|
|
iteration # 45 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.98E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 20.53 secs
|
|
|
|
total energy = -173.58009260 Ry
|
|
Harris-Foulkes estimate = -173.58009264 Ry
|
|
estimated scf accuracy < 0.00000131 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.44 Bohr mag/cell
|
|
|
|
iteration # 46 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.98E-09, avg # of iterations = 1.0
|
|
47 2.000000 2.000000 -2.000000 0.542888E-02 -0.149973E-02
|
|
48 2.000000 -2.000000 2.000000 0.542888E-02 -0.149973E-02
|
|
49 -2.000000 2.000000 2.000000 0.542888E-02 -0.149973E-02
|
|
50 2.000000 2.000000 2.000000 0.101661E-02 0.319067E-03
|
|
|
|
total cpu time spent up to now is 20.90 secs
|
|
|
|
End of self-consistent calculation
|
|
enter write_ns
|
|
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
|
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
|
atom 3 Tr[ns(na)]= 7.3161937
|
|
atom 3 spin 1
|
|
eigenvalues: 0.8175284 0.8175284 0.9349816 0.9349816 1.0939486
|
|
eigenvectors
|
|
1 0.0103700 0.4182396 0.3981305 0.0001475 0.8163701
|
|
2 0.0001475 -0.7011923 0.7128023 -0.0103700 0.0116100
|
|
3 -0.5655218 -0.0036535 0.0084425 0.8246681 0.0047891
|
|
4 -0.8246681 0.0076392 -0.0006556 -0.5655218 0.0069836
|
|
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
|
occupations
|
|
0.935 0.000 0.000 0.000 -0.001
|
|
0.000 0.910 0.092 -0.001 -0.092
|
|
0.000 0.092 0.910 0.001 -0.092
|
|
0.000 -0.001 0.001 0.935 0.000
|
|
-0.001 -0.092 -0.092 0.000 0.910
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1844954 0.1844954 0.6366543 0.6366543 1.0749257
|
|
eigenvectors
|
|
1 -0.6221378 -0.0928523 0.4247102 0.5601917 0.3318579
|
|
2 -0.5601917 0.4368047 -0.1379899 -0.6221378 0.2988148
|
|
3 0.3457947 0.6747304 -0.2425535 0.4237404 0.4321769
|
|
4 -0.4237404 0.1094791 -0.6390732 0.3457947 -0.5295941
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.320 0.085 0.085 0.000 0.169
|
|
0.085 0.693 0.191 0.146 -0.191
|
|
0.085 0.191 0.693 -0.146 -0.191
|
|
0.000 0.146 -0.146 0.320 0.000
|
|
0.169 -0.191 -0.191 0.000 0.693
|
|
atom 4 Tr[ns(na)]= 7.3159718
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1844433 0.1844433 0.6365915 0.6365915 1.0752325
|
|
eigenvectors
|
|
1 -0.6674113 -0.0554265 0.4115421 0.5052771 0.3561156
|
|
2 -0.5052771 0.4432073 -0.1736029 -0.6674113 0.2696044
|
|
3 -0.4112407 -0.6472493 0.1334336 -0.3607470 -0.5138157
|
|
4 0.3607470 -0.2196137 0.6703412 -0.4112407 0.4507275
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.320 0.085 0.085 0.000 0.169
|
|
0.085 0.693 0.191 0.146 -0.191
|
|
0.085 0.191 0.693 -0.146 -0.191
|
|
0.000 0.146 -0.146 0.320 0.000
|
|
0.169 -0.191 -0.191 0.000 0.693
|
|
atom 4 spin 2
|
|
eigenvalues: 0.8174897 0.8174897 0.9349645 0.9349645 1.0937613
|
|
eigenvectors
|
|
1 0.0105965 0.3168449 0.4932292 -0.0013321 0.8100742
|
|
2 -0.0013321 -0.7524626 0.6506270 -0.0105965 -0.1018355
|
|
3 -0.4706079 -0.0046112 0.0087152 0.8822778 0.0041040
|
|
4 -0.8822778 0.0074012 0.0002928 -0.4706079 0.0076940
|
|
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
|
occupations
|
|
0.935 -0.001 -0.001 0.000 -0.001
|
|
-0.001 0.910 0.092 -0.001 -0.092
|
|
-0.001 0.092 0.910 0.001 -0.092
|
|
0.000 -0.001 0.001 0.935 0.000
|
|
-0.001 -0.092 -0.092 0.000 0.910
|
|
nsum = 14.6321655
|
|
exit write_ns
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 366 PWs) bands (ev):
|
|
|
|
-14.2524 -5.4707 -2.4405 -2.4405 -1.1373 3.4570 3.4570 6.6559
|
|
7.1162 7.1162 8.2050 8.3753 10.4886 10.4886 10.6683 10.9629
|
|
10.9629 11.6087 11.6087 17.7753
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 366 PWs) bands (ev):
|
|
|
|
-14.2507 -5.4714 -2.4391 -2.4391 -1.1356 3.4579 3.4579 6.6572
|
|
7.1174 7.1174 8.2052 8.3760 10.4878 10.4878 10.6702 10.9632
|
|
10.9632 11.6090 11.6090 17.7760
|
|
|
|
the Fermi energy is 10.6012 ev
|
|
|
|
! total energy = -173.58009303 Ry
|
|
Harris-Foulkes estimate = -173.58009268 Ry
|
|
estimated scf accuracy < 0.00000058 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -40.60690441 Ry
|
|
hartree contribution = 47.35263045 Ry
|
|
xc contribution = -66.25737944 Ry
|
|
ewald contribution = -114.37446642 Ry
|
|
Hubbard energy = 0.31608919 Ry
|
|
smearing contrib. (-TS) = -0.01006240 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.44 Bohr mag/cell
|
|
|
|
convergence has been achieved in 46 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00002522 -0.00002522 -0.00002522
|
|
atom 2 type 1 force = -0.00001065 -0.00001065 -0.00001065
|
|
atom 3 type 2 force = -0.19111712 -0.19111712 -0.19111712
|
|
atom 4 type 3 force = 0.19115299 0.19115299 0.19115299
|
|
|
|
Total force = 0.468183 Total SCF correction = 0.000453
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 549.51
|
|
0.00373551 -0.00103859 -0.00103859 549.51 -152.78 -152.78
|
|
-0.00103859 0.00373551 -0.00103859 -152.78 549.51 -152.78
|
|
-0.00103859 -0.00103859 0.00373551 -152.78 -152.78 549.51
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 22.30s CPU time, 22.85s wall time
|
|
|
|
init_run : 2.17s CPU
|
|
electrons : 18.65s CPU
|
|
forces : 0.27s CPU
|
|
stress : 1.04s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU
|
|
potinit : 0.08s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 3.32s CPU ( 46 calls, 0.072 s avg)
|
|
sum_band : 7.35s CPU ( 46 calls, 0.160 s avg)
|
|
v_of_rho : 1.95s CPU ( 47 calls, 0.042 s avg)
|
|
newd : 3.66s CPU ( 47 calls, 0.078 s avg)
|
|
mix_rho : 0.80s CPU ( 46 calls, 0.017 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.09s CPU ( 212 calls, 0.000 s avg)
|
|
regterg : 3.15s CPU ( 92 calls, 0.034 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 2.88s CPU ( 203 calls, 0.014 s avg)
|
|
s_psi : 0.04s CPU ( 225 calls, 0.000 s avg)
|
|
g_psi : 0.02s CPU ( 109 calls, 0.000 s avg)
|
|
rdiaghg : 0.10s CPU ( 201 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.03s CPU ( 203 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
calbec : 0.08s CPU ( 568 calls, 0.000 s avg)
|
|
cft3 : 2.23s CPU ( 707 calls, 0.003 s avg)
|
|
cft3s : 2.95s CPU ( 4892 calls, 0.001 s avg)
|
|
interpolate : 0.98s CPU ( 186 calls, 0.005 s avg)
|
|
davcio : 0.00s CPU ( 624 calls, 0.000 s avg)
|
|
|