mirror of https://gitlab.com/QEF/q-e.git
207 lines
7.5 KiB
Plaintext
207 lines
7.5 KiB
Plaintext
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Program PWSCF v.4.0 starts ...
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Today is 13May2008 at 13:45:25
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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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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= 6
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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 PW PBX PBC (1434)
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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.pbe-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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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= 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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G cutoff = 1899.7722 ( 43454 G-vectors) FFT grid: ( 64, 64, 64)
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Occupations read from input
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2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.50 Mb ( 5425, 6)
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NL pseudopotentials 0.66 Mb ( 5425, 8)
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Each V/rho on FFT grid 4.00 Mb ( 262144)
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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 0.99 Mb ( 5425, 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 32.00 Mb ( 262144, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.001740
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starting charge 6.00001, renormalised to 6.00000
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negative rho (up, down): 0.174E-02 0.000E+00
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Starting wfc are 4 atomic + 2 random wfc
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total cpu time spent up to now is 5.66 secs
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per-process dynamical memory: 26.3 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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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 3.85E-07, avg # of iterations = 18.0
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negative rho (up, down): 0.167E-02 0.000E+00
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total cpu time spent up to now is 10.06 secs
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total energy = -41.12628421 Ry
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Harris-Foulkes estimate = -41.12628356 Ry
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estimated scf accuracy < 0.00002392 Ry
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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 = 3.99E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.166E-02 0.000E+00
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total cpu time spent up to now is 12.74 secs
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total energy = -41.12628895 Ry
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Harris-Foulkes estimate = -41.12629004 Ry
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estimated scf accuracy < 0.00000399 Ry
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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 = 6.65E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.165E-02 0.000E+00
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total cpu time spent up to now is 15.25 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
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-23.7509 -8.8672 -8.8672 -8.8672 -0.5478 1.9238
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highest occupied, lowest unoccupied level (ev): -8.8672 -0.5478
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! total energy = -41.12628986 Ry
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Harris-Foulkes estimate = -41.12628988 Ry
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estimated scf accuracy < 0.00000030 Ry
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total all-electron energy = -149.887036 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -38.80272670 Ry
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hartree contribution = 20.73935704 Ry
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xc contribution = -6.48336790 Ry
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ewald contribution = -6.60220143 Ry
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one-center paw contrib. = -9.97735087 Ry
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convergence has been achieved in 3 iterations
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Writing output data file pwscf.save
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PWSCF : 15.57s CPU time, 17.78s wall time
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init_run : 5.15s CPU
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electrons : 9.59s CPU
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Called by init_run:
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wfcinit : 0.16s CPU
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potinit : 1.29s CPU
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Called by electrons:
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c_bands : 2.56s CPU ( 4 calls, 0.639 s avg)
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sum_band : 2.24s CPU ( 4 calls, 0.560 s avg)
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v_of_rho : 2.50s CPU ( 4 calls, 0.626 s avg)
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newd : 1.25s CPU ( 4 calls, 0.312 s avg)
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mix_rho : 0.20s CPU ( 4 calls, 0.049 s avg)
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Called by c_bands:
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init_us_2 : 0.08s CPU ( 9 calls, 0.009 s avg)
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regterg : 2.43s CPU ( 4 calls, 0.608 s avg)
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Called by *egterg:
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h_psi : 2.34s CPU ( 32 calls, 0.073 s avg)
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s_psi : 0.03s CPU ( 32 calls, 0.001 s avg)
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g_psi : 0.04s CPU ( 27 calls, 0.001 s avg)
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rdiaghg : 0.01s CPU ( 30 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.02s CPU ( 32 calls, 0.001 s avg)
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General routines
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calbec : 0.02s CPU ( 36 calls, 0.001 s avg)
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cft3 : 1.48s CPU ( 50 calls, 0.030 s avg)
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cft3s : 2.08s CPU ( 116 calls, 0.018 s avg)
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davcio : 0.00s CPU ( 3 calls, 0.000 s avg)
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PAW routines
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PAW_pot : 2.00s CPU ( 4 calls, 0.500 s avg)
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PAW_ddot : 0.05s CPU ( 6 calls, 0.009 s avg)
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PAW_symme : 0.00s CPU ( 5 calls, 0.001 s avg)
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