mirror of https://gitlab.com/QEF/q-e.git
200 lines
7.3 KiB
Plaintext
200 lines
7.3 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17:11:37
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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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bravais-lattice index = 2
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lattice parameter (a_0) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 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 local-TF mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 10.200000 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 Si read from file Si.pz-vbc.UPF
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 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 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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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) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
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k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
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G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
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NL pseudopotentials 0.02 Mb ( 186, 8)
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Each V/rho on FFT grid 0.06 Mb ( 4096)
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Each G-vector array 0.01 Mb ( 1459)
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G-vector shells 0.00 Mb ( 43)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.05 Mb ( 186, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
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Arrays for rho mixing 0.50 Mb ( 4096, 8)
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Initial potential from superposition of free atoms
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starting charge 7.99901, renormalised to 8.00000
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Starting wfc are 8 atomic wfcs
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total cpu time spent up to now is 0.05 secs
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per-process dynamical memory: 1.6 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 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 = 7.93E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.06 secs
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total energy = -15.79817978 Ry
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Harris-Foulkes estimate = -15.81239602 Ry
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estimated scf accuracy < 0.06375741 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.97E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.07 secs
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total energy = -15.79291034 Ry
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Harris-Foulkes estimate = -15.79905526 Ry
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estimated scf accuracy < 0.01603587 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.00E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 0.08 secs
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total energy = -15.79439619 Ry
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Harris-Foulkes estimate = -15.79436236 Ry
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estimated scf accuracy < 0.00016490 Ry
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iteration # 4 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.06E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 0.09 secs
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total energy = -15.79449368 Ry
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Harris-Foulkes estimate = -15.79449900 Ry
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estimated scf accuracy < 0.00002124 Ry
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iteration # 5 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.65E-07, avg # of iterations = 1.5
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total cpu time spent up to now is 0.09 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
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-4.8713 2.3779 5.5356 5.5356
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k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
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-2.9178 -0.0666 2.6785 4.0342
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! total energy = -15.79449529 Ry
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Harris-Foulkes estimate = -15.79449536 Ry
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estimated scf accuracy < 0.00000040 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.83344341 Ry
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hartree contribution = 1.08484354 Ry
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xc contribution = -4.81302367 Ry
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ewald contribution = -16.89975858 Ry
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convergence has been achieved in 5 iterations
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Writing output data file pwscf.save
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PWSCF : 0.15s CPU time, 0.16s wall time
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init_run : 0.03s CPU
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electrons : 0.04s CPU
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Called by init_run:
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wfcinit : 0.00s CPU
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potinit : 0.00s CPU
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Called by electrons:
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c_bands : 0.02s CPU ( 6 calls, 0.003 s avg)
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sum_band : 0.01s CPU ( 6 calls, 0.001 s avg)
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v_of_rho : 0.00s CPU ( 6 calls, 0.001 s avg)
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mix_rho : 0.01s CPU ( 6 calls, 0.001 s avg)
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Called by c_bands:
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init_us_2 : 0.00s CPU ( 26 calls, 0.000 s avg)
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cegterg : 0.02s CPU ( 12 calls, 0.001 s avg)
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Called by *egterg:
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h_psi : 0.01s CPU ( 35 calls, 0.000 s avg)
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g_psi : 0.00s CPU ( 21 calls, 0.000 s avg)
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cdiaghg : 0.00s CPU ( 31 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
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General routines
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calbec : 0.00s CPU ( 35 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 19 calls, 0.000 s avg)
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cft3s : 0.02s CPU ( 380 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
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