mirror of https://gitlab.com/QEF/q-e.git
310 lines
11 KiB
Plaintext
310 lines
11 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:36:30
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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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gamma-point specific algorithms are used
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bravais-lattice index = 2
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lattice parameter (a_0) = 25.0000 a.u.
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unit-cell volume = 3906.2500 (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= 7
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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 = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 25.000000 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) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for O read from file O.lda-paw_kj.UPF
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Pseudo is Projector augmented-wave + core cor, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1095 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O 6.00 1.00000 O( 1.00)
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Starting magnetic structure
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atomic species magnetization
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O 0.000
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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 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 = 1899.7722 ( 43454 G-vectors) FFT grid: ( 64, 64, 64)
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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 0.0000
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Spin-down
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1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.58 Mb ( 5425, 7)
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NL pseudopotentials 0.66 Mb ( 5425, 8)
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Each V/rho on FFT grid 8.00 Mb ( 262144, 2)
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Each G-vector array 0.33 Mb ( 43454)
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G-vector shells 0.00 Mb ( 636)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.16 Mb ( 5425, 28)
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Each subspace H/S matrix 0.01 Mb ( 28, 28)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 7)
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Arrays for rho mixing 32.00 Mb ( 262144, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge=(component1): -0.007798
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Check: negative starting charge=(component2): -0.007798
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starting charge 6.00000, renormalised to 6.00000
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negative rho (up, down): 0.780E-02 0.780E-02
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Starting wfc are 4 atomic + 3 random wfc
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total cpu time spent up to now is 1.28 secs
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per-process dynamical memory: 41.0 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.0
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negative rho (up, down): 0.122E-01 0.694E-02
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total cpu time spent up to now is 2.06 secs
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total energy = -40.22343807 Ry
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Harris-Foulkes estimate = -40.13459053 Ry
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estimated scf accuracy < 0.14446231 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.03 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.41E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.131E-01 0.454E-02
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total cpu time spent up to now is 2.67 secs
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total energy = -40.23114154 Ry
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Harris-Foulkes estimate = -40.23199052 Ry
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estimated scf accuracy < 0.16376968 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.04 Bohr mag/cell
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iteration # 3 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.41E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.150E-01 0.514E-02
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total cpu time spent up to now is 3.28 secs
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total energy = -40.24142881 Ry
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Harris-Foulkes estimate = -40.23497653 Ry
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estimated scf accuracy < 0.04200364 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.04 Bohr mag/cell
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iteration # 4 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.00E-04, avg # of iterations = 2.0
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negative rho (up, down): 0.151E-01 0.549E-02
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total cpu time spent up to now is 3.93 secs
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total energy = -40.24255989 Ry
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Harris-Foulkes estimate = -40.24215958 Ry
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estimated scf accuracy < 0.01865803 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 Bohr mag/cell
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iteration # 5 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.11E-04, avg # of iterations = 1.0
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negative rho (up, down): 0.152E-01 0.625E-02
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total cpu time spent up to now is 4.57 secs
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total energy = -40.24325812 Ry
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Harris-Foulkes estimate = -40.24266755 Ry
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estimated scf accuracy < 0.01147867 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 6 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.91E-04, avg # of iterations = 1.0
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negative rho (up, down): 0.153E-01 0.733E-02
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total cpu time spent up to now is 5.22 secs
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total energy = -40.24381194 Ry
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Harris-Foulkes estimate = -40.24334545 Ry
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estimated scf accuracy < 0.00491153 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 7 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.19E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.153E-01 0.840E-02
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total cpu time spent up to now is 5.91 secs
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total energy = -40.24401801 Ry
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Harris-Foulkes estimate = -40.24390929 Ry
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estimated scf accuracy < 0.00104018 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 8 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.73E-05, avg # of iterations = 3.0
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negative rho (up, down): 0.153E-01 0.840E-02
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27 -2.000000 2.000000 -2.000000 0.816189E-03 0.580279E-08
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28 2.000000 2.000000 2.000000 0.816232E-03 -0.524815E-08
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29 -2.000000 -2.000000 2.000000 0.817363E-03 0.732590E-08
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30 -2.000000 2.000000 2.000000 0.817521E-03 0.281578E-08
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total cpu time spent up to now is 6.50 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 ( 5425 PWs) bands (ev):
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-24.7106 -10.7433 -10.7431 -8.9573 -0.7761 1.7611 1.8064
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
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-21.5497 -7.3111 -7.0691 -7.0686 -0.7274 1.8081 1.8513
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highest occupied, lowest unoccupied level (ev): -7.3111 -7.0691
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! total energy = -40.24408950 Ry
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Harris-Foulkes estimate = -40.24408959 Ry
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estimated scf accuracy < 0.00000029 Ry
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total all-electron energy = -149.044243 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -38.82096699 Ry
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hartree contribution = 20.94886706 Ry
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xc contribution = -6.51414595 Ry
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ewald contribution = -6.60220143 Ry
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one-center paw contrib. = -9.25564218 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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convergence has been achieved in 8 iterations
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Writing output data file pwscf.save
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PWSCF : 6.59s CPU time, 6.75s wall time
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init_run : 1.06s CPU
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electrons : 5.22s CPU
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Called by init_run:
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wfcinit : 0.09s CPU
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potinit : 0.16s CPU
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Called by electrons:
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c_bands : 1.83s CPU ( 8 calls, 0.229 s avg)
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sum_band : 1.10s CPU ( 8 calls, 0.138 s avg)
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v_of_rho : 0.79s CPU ( 9 calls, 0.088 s avg)
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newd : 0.49s CPU ( 9 calls, 0.055 s avg)
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mix_rho : 0.45s CPU ( 8 calls, 0.056 s avg)
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Called by c_bands:
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init_us_2 : 0.07s CPU ( 34 calls, 0.002 s avg)
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regterg : 1.77s CPU ( 16 calls, 0.111 s avg)
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Called by *egterg:
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h_psi : 1.67s CPU ( 50 calls, 0.033 s avg)
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s_psi : 0.01s CPU ( 50 calls, 0.000 s avg)
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g_psi : 0.03s CPU ( 32 calls, 0.001 s avg)
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rdiaghg : 0.01s CPU ( 48 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.01s CPU ( 50 calls, 0.000 s avg)
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General routines
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calbec : 0.03s CPU ( 66 calls, 0.001 s avg)
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cft3 : 0.42s CPU ( 79 calls, 0.005 s avg)
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cft3s : 1.43s CPU ( 382 calls, 0.004 s avg)
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davcio : 0.00s CPU ( 50 calls, 0.000 s avg)
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PAW routines
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PAW_pot : 0.28s CPU ( 9 calls, 0.032 s avg)
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PAW_ddot : 0.12s CPU ( 85 calls, 0.001 s avg)
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