mirror of https://gitlab.com/QEF/q-e.git
434 lines
15 KiB
Plaintext
434 lines
15 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:27:26
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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gamma-point specific algorithms are used
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bravais-lattice index = 1
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lattice parameter (a_0) = 10.0000 a.u.
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unit-cell volume = 1000.0000 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 6.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.2500
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE (1434)
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celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O 6.00 15.99994 O ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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O 0.000
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 2
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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 = 506.6059 ( 23917 G-vectors) FFT grid: ( 48, 48, 48)
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G cutoff = 253.3030 ( 8440 G-vectors) smooth grid: ( 32, 32, 32)
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Occupations read from input
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Spin-up
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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
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Spin-down
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1.0000 0.3333 0.3333 0.3333 0.0000 0.0000
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6)
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NL pseudopotentials 0.13 Mb ( 1052, 8)
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Each V/rho on FFT grid 3.38 Mb ( 110592, 2)
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Each G-vector array 0.18 Mb ( 23917)
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G-vector shells 0.00 Mb ( 424)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.19 Mb ( 1052, 24)
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Each subspace H/S matrix 0.00 Mb ( 24, 24)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
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Arrays for rho mixing 13.50 Mb ( 110592, 8)
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Initial potential from superposition of free atoms
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starting charge 6.00000, renormalised to 6.00000
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negative rho (up, down): 0.373E-05 0.373E-05
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Starting wfc are 4 atomic + 2 random wfc
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total cpu time spent up to now is 0.75 secs
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per-process dynamical memory: 23.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.5
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negative rho (up, down): 0.339E-05 0.244E-05
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total cpu time spent up to now is 1.15 secs
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total energy = -31.42254110 Ry
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Harris-Foulkes estimate = -31.37476882 Ry
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estimated scf accuracy < 0.07309526 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 2 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.22E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.478E-02 0.771E-02
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total cpu time spent up to now is 1.47 secs
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total energy = -31.48686160 Ry
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Harris-Foulkes estimate = -31.42287798 Ry
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estimated scf accuracy < 0.04338329 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 3 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 7.23E-04, avg # of iterations = 1.5
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negative rho (up, down): 0.359E-02 0.540E-02
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total cpu time spent up to now is 1.81 secs
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total energy = -31.49073516 Ry
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Harris-Foulkes estimate = -31.49015573 Ry
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estimated scf accuracy < 0.00031332 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 4 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 5.22E-06, avg # of iterations = 7.0
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negative rho (up, down): 0.277E-02 0.354E-02
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total cpu time spent up to now is 2.16 secs
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total energy = -31.49118470 Ry
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Harris-Foulkes estimate = -31.49084501 Ry
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estimated scf accuracy < 0.00003999 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 5 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 6.66E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.199E-02 0.227E-02
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total cpu time spent up to now is 2.51 secs
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total energy = -31.49107595 Ry
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Harris-Foulkes estimate = -31.49120650 Ry
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estimated scf accuracy < 0.00001143 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 6 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.91E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.134E-02 0.152E-02
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total cpu time spent up to now is 2.86 secs
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total energy = -31.49106150 Ry
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Harris-Foulkes estimate = -31.49108067 Ry
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estimated scf accuracy < 0.00000085 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 7 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.41E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.896E-03 0.101E-02
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total cpu time spent up to now is 3.22 secs
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total energy = -31.49110104 Ry
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Harris-Foulkes estimate = -31.49106225 Ry
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estimated scf accuracy < 0.00000004 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 8 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 6.35E-10, avg # of iterations = 2.5
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negative rho (up, down): 0.588E-03 0.658E-03
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total cpu time spent up to now is 3.58 secs
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total energy = -31.49108425 Ry
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Harris-Foulkes estimate = -31.49110149 Ry
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estimated scf accuracy < 0.00000003 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 9 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 5.44E-10, avg # of iterations = 2.0
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negative rho (up, down): 0.368E-03 0.422E-03
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total cpu time spent up to now is 3.94 secs
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total energy = -31.49105618 Ry
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Harris-Foulkes estimate = -31.49108434 Ry
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estimated scf accuracy < 0.00000001 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 10 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.35E-10, avg # of iterations = 2.5
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negative rho (up, down): 0.229E-03 0.270E-03
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total cpu time spent up to now is 4.32 secs
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total energy = -31.49104044 Ry
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Harris-Foulkes estimate = -31.49105626 Ry
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estimated scf accuracy < 0.00000013 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 11 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.35E-10, avg # of iterations = 2.5
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negative rho (up, down): 0.141E-03 0.166E-03
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total cpu time spent up to now is 4.70 secs
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total energy = -31.49104694 Ry
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Harris-Foulkes estimate = -31.49104046 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 12 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.35E-10, avg # of iterations = 2.5
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negative rho (up, down): 0.881E-04 0.991E-04
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total cpu time spent up to now is 5.08 secs
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total energy = -31.49105207 Ry
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Harris-Foulkes estimate = -31.49104698 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 13 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.35E-10, avg # of iterations = 2.5
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negative rho (up, down): 0.570E-04 0.572E-04
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total cpu time spent up to now is 5.46 secs
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total energy = -31.49105167 Ry
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Harris-Foulkes estimate = -31.49105209 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 14 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.35E-10, avg # of iterations = 2.0
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negative rho (up, down): 0.386E-04 0.322E-04
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total cpu time spent up to now is 5.84 secs
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total energy = -31.49104864 Ry
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Harris-Foulkes estimate = -31.49105167 Ry
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estimated scf accuracy < 0.00000001 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 15 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.00E-10, avg # of iterations = 1.5
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negative rho (up, down): 0.275E-04 0.182E-04
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total cpu time spent up to now is 6.22 secs
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total energy = -31.49104771 Ry
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Harris-Foulkes estimate = -31.49104864 Ry
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estimated scf accuracy < 0.00000001 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 16 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.00E-10, avg # of iterations = 2.0
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negative rho (up, down): 0.112E-04 0.307E-06
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87 2.000000 -2.000000 -2.000000 0.121219E-02 0.681097E-19
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88 2.000000 -2.000000 2.000000 0.121219E-02 0.116296E-18
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89 2.000000 2.000000 -2.000000 0.121219E-02 0.636263E-19
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90 2.000000 2.000000 2.000000 0.121219E-02 0.798502E-20
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total cpu time spent up to now is 6.57 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
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-24.6090 -9.5345 -9.5345 -9.5345 -0.6452 4.2820
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
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-21.2291 -6.3582 -6.3582 -6.3582 -0.4149 4.4495
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highest occupied, lowest unoccupied level (ev): -6.3582 -0.6452
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! total energy = -31.49104734 Ry
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Harris-Foulkes estimate = -31.49104772 Ry
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estimated scf accuracy < 2.5E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -31.96127117 Ry
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hartree contribution = 17.29461681 Ry
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xc contribution = -6.61012198 Ry
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ewald contribution = -10.21427100 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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convergence has been achieved in 16 iterations
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= -15.02
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-0.00010210 0.00000000 0.00000000 -15.02 0.00 0.00
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0.00000000 -0.00010210 0.00000000 0.00 -15.02 0.00
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0.00000000 0.00000000 -0.00010210 0.00 0.00 -15.02
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Writing output data file pwscf.save
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PWSCF : 7.00s CPU time, 7.23s wall time
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init_run : 0.70s CPU
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electrons : 5.82s CPU
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stress : 0.35s CPU
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Called by init_run:
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wfcinit : 0.01s CPU
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potinit : 0.24s CPU
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Called by electrons:
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c_bands : 0.39s CPU ( 16 calls, 0.025 s avg)
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sum_band : 1.09s CPU ( 16 calls, 0.068 s avg)
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v_of_rho : 3.33s CPU ( 17 calls, 0.196 s avg)
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newd : 0.45s CPU ( 17 calls, 0.026 s avg)
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mix_rho : 0.29s CPU ( 16 calls, 0.018 s avg)
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Called by c_bands:
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init_us_2 : 0.02s CPU ( 68 calls, 0.000 s avg)
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regterg : 0.38s CPU ( 32 calls, 0.012 s avg)
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Called by *egterg:
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h_psi : 0.30s CPU ( 118 calls, 0.003 s avg)
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s_psi : 0.00s CPU ( 118 calls, 0.000 s avg)
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g_psi : 0.01s CPU ( 84 calls, 0.000 s avg)
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rdiaghg : 0.02s CPU ( 116 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.01s CPU ( 118 calls, 0.000 s avg)
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General routines
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calbec : 0.01s CPU ( 152 calls, 0.000 s avg)
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cft3 : 1.28s CPU ( 494 calls, 0.003 s avg)
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cft3s : 0.27s CPU ( 732 calls, 0.000 s avg)
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interpolate : 0.26s CPU ( 66 calls, 0.004 s avg)
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davcio : 0.00s CPU ( 100 calls, 0.000 s avg)
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