mirror of https://gitlab.com/QEF/q-e.git
230 lines
8.4 KiB
Plaintext
230 lines
8.4 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:36:10
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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) = 26.0000 a.u.
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unit-cell volume = 4394.0000 (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 = 11.00
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number of Kohn-Sham states= 9
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 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)= 26.000000 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 Cu read from file Cu.pbe-paw_kj.UPF
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Pseudo is Projector augmented-wave + core cor, Zval = 11.0
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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 1199 points, 6 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 0
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l(4) = 0
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l(5) = 1
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l(6) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cu 11.00 1.00000 Cu( 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 Cu 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 = 1712.3280 ( 37125 G-vectors) FFT grid: ( 60, 60, 60)
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Occupations read from input
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2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 0.0000
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0.0000
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.64 Mb ( 4689, 9)
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NL pseudopotentials 1.29 Mb ( 4689, 18)
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Each V/rho on FFT grid 3.30 Mb ( 216000)
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Each G-vector array 0.28 Mb ( 37125)
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G-vector shells 0.00 Mb ( 574)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.29 Mb ( 4689, 36)
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Each subspace H/S matrix 0.01 Mb ( 36, 36)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 9)
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Arrays for rho mixing 26.37 Mb ( 216000, 8)
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Check: negative/imaginary core charge= -0.000001 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.011950
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starting charge 10.99972, renormalised to 11.00000
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negative rho (up, down): 0.120E-01 0.000E+00
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Starting wfc are 9 atomic wfcs
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total cpu time spent up to now is 2.75 secs
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per-process dynamical memory: 33.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.70
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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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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 = 1.14E-07, avg # of iterations = 7.0
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negative rho (up, down): 0.104E-01 0.000E+00
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total cpu time spent up to now is 4.17 secs
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total energy = -212.94180430 Ry
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Harris-Foulkes estimate = -212.94186001 Ry
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estimated scf accuracy < 0.00021821 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.98E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.101E-01 0.000E+00
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total cpu time spent up to now is 5.15 secs
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total energy = -212.94180665 Ry
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Harris-Foulkes estimate = -212.94186567 Ry
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estimated scf accuracy < 0.00013839 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.26E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.991E-02 0.000E+00
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total cpu time spent up to now is 6.14 secs
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total energy = -212.94184015 Ry
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Harris-Foulkes estimate = -212.94184247 Ry
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estimated scf accuracy < 0.00001193 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.08E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.985E-02 0.000E+00
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27 -2.000000 2.000000 -2.000000 0.189926E-02 0.164477E-19
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28 2.000000 2.000000 2.000000 0.189926E-02 0.597516E-19
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29 -2.000000 -2.000000 2.000000 0.189926E-02 0.519131E-19
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30 -2.000000 2.000000 2.000000 0.189926E-02 0.215876E-19
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total cpu time spent up to now is 7.09 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 4689 PWs) bands (ev):
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-4.6502 -4.6502 -4.6502 -4.6501 -4.6501 -4.2680 -0.3068 -0.2024
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-0.2024
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highest occupied, lowest unoccupied level (ev): -4.2680 -0.3068
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! total energy = -212.94184119 Ry
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Harris-Foulkes estimate = -212.94184163 Ry
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estimated scf accuracy < 0.00000098 Ry
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total all-electron energy = -3309.698859 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -135.99664080 Ry
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hartree contribution = 59.89617778 Ry
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xc contribution = -19.40094018 Ry
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ewald contribution = -21.33724282 Ry
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one-center paw contrib. = -96.10319517 Ry
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convergence has been achieved in 4 iterations
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Writing output data file pwscf.save
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PWSCF : 7.19s CPU time, 7.45s wall time
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init_run : 2.30s CPU
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electrons : 4.34s CPU
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Called by init_run:
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wfcinit : 0.05s CPU
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potinit : 0.50s CPU
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Called by electrons:
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c_bands : 0.78s CPU ( 5 calls, 0.156 s avg)
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sum_band : 0.94s CPU ( 5 calls, 0.188 s avg)
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v_of_rho : 0.98s CPU ( 5 calls, 0.196 s avg)
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newd : 0.69s CPU ( 5 calls, 0.138 s avg)
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mix_rho : 0.08s CPU ( 5 calls, 0.016 s avg)
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Called by c_bands:
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init_us_2 : 0.03s CPU ( 11 calls, 0.003 s avg)
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regterg : 0.73s CPU ( 5 calls, 0.146 s avg)
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Called by *egterg:
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h_psi : 0.68s CPU ( 21 calls, 0.032 s avg)
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s_psi : 0.01s CPU ( 21 calls, 0.001 s avg)
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g_psi : 0.02s CPU ( 15 calls, 0.001 s avg)
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rdiaghg : 0.00s CPU ( 19 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.01s CPU ( 21 calls, 0.001 s avg)
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General routines
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calbec : 0.02s CPU ( 26 calls, 0.001 s avg)
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cft3 : 0.36s CPU ( 62 calls, 0.006 s avg)
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cft3s : 0.58s CPU ( 187 calls, 0.003 s avg)
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davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
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PAW routines
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PAW_pot : 1.40s CPU ( 5 calls, 0.280 s avg)
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PAW_ddot : 0.03s CPU ( 12 calls, 0.003 s avg)
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PAW_symme : 0.00s CPU ( 6 calls, 0.001 s avg)
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