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Program PWSCF v.4.0 starts ...
Today is 29Apr2008 at 18: 4:37
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Found additional translation: -0.5000 -0.5000 0.0000
Found additional translation: 0.0000 -0.5000 -0.5000
Found additional translation: -0.5000 0.0000 -0.5000
bravais-lattice index = 1
lattice parameter (a_0) = 7.6700 a.u.
unit-cell volume = 451.2177 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 12.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
celldm(1)= 7.670000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file Al.pbe-rrkj.UPF
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 879 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
Al 3.00 1.00000 Al( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 Al tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
4 Al tau( 4) = ( 0.5000000 0.0000000 0.5000000 )
number of k points= 4 gaussian broad. (Ry)= 0.0500 ngauss = -1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.1666667 0.1666667 0.1666667), wk = 0.5925926
k( 2) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.8888889
k( 3) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.4444444
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0740741
G cutoff = 149.0153 ( 7689 G-vectors) FFT grid: ( 25, 25, 25)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.15 Mb ( 976, 10)
NL pseudopotentials 0.48 Mb ( 976, 32)
Each V/rho on FFT grid 0.24 Mb ( 15625)
Each G-vector array 0.06 Mb ( 7689)
G-vector shells 0.00 Mb ( 127)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.60 Mb ( 976, 40)
Each subspace H/S matrix 0.02 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 10)
Arrays for rho mixing 1.91 Mb ( 15625, 8)
Initial potential from superposition of free atoms
starting charge 11.98964, renormalised to 12.00000
Starting wfc are 16 atomic wfcs
total cpu time spent up to now is 0.20 secs
per-process dynamical memory: 11.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.86E-04, avg # of iterations = 1.2
total cpu time spent up to now is 0.50 secs
total energy = -16.59824712 Ry
Harris-Foulkes estimate = -16.59888968 Ry
estimated scf accuracy < 0.02185657 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.82E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.62 secs
total energy = -16.59851051 Ry
Harris-Foulkes estimate = -16.59840323 Ry
estimated scf accuracy < 0.00181386 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.51E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.75 secs
total energy = -16.59853814 Ry
Harris-Foulkes estimate = -16.59853662 Ry
estimated scf accuracy < 0.00000101 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.43E-09, avg # of iterations = 3.5
total cpu time spent up to now is 0.93 secs
total energy = -16.59854103 Ry
Harris-Foulkes estimate = -16.59854104 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.60E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.07 secs
total energy = -16.59854103 Ry
Harris-Foulkes estimate = -16.59854103 Ry
estimated scf accuracy < 1.8E-09 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-11, avg # of iterations = 2.0
total cpu time spent up to now is 1.23 secs
total energy = -16.59854104 Ry
Harris-Foulkes estimate = -16.59854104 Ry
estimated scf accuracy < 3.8E-10 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.15E-12, avg # of iterations = 1.0
total cpu time spent up to now is 1.35 secs
End of self-consistent calculation
k = 0.1667 0.1667 0.1667 ( 943 PWs) bands (ev):
-2.4333 3.3724 3.3724 3.3724 8.8754 8.8754 8.8754 9.3357
9.3357 9.3357
k = 0.1667 0.1667-0.5000 ( 950 PWs) bands (ev):
-0.4654 -0.4654 5.1376 5.1376 5.4005 5.4005 10.8230 10.8230
10.8313 10.8313
k = 0.1667-0.5000-0.5000 ( 976 PWs) bands (ev):
1.4776 1.4776 1.4776 1.4777 7.1520 7.1520 7.1520 7.1520
12.9055 12.9055
k =-0.5000-0.5000-0.5000 ( 968 PWs) bands (ev):
3.2953 3.2953 3.2953 3.2953 3.5097 3.5097 3.5097 3.5097
19.0941 19.0941
the Fermi energy is 7.9888 ev
! total energy = -16.59854104 Ry
Harris-Foulkes estimate = -16.59854104 Ry
estimated scf accuracy < 6.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.27736161 Ry
hartree contribution = 0.03346972 Ry
xc contribution = -6.40260489 Ry
ewald contribution = -21.51956124 Ry
smearing contrib. (-TS) = 0.01279376 Ry
convergence has been achieved in 7 iterations
Writing output data file pwscf.save
PWSCF : 1.41s CPU time, 1.55s wall time
init_run : 0.18s CPU
electrons : 1.15s CPU
Called by init_run:
wfcinit : 0.07s CPU
potinit : 0.02s CPU
Called by electrons:
c_bands : 0.85s CPU ( 8 calls, 0.106 s avg)
sum_band : 0.17s CPU ( 8 calls, 0.021 s avg)
v_of_rho : 0.12s CPU ( 8 calls, 0.015 s avg)
mix_rho : 0.02s CPU ( 8 calls, 0.002 s avg)
Called by c_bands:
init_us_2 : 0.03s CPU ( 68 calls, 0.000 s avg)
cegterg : 0.80s CPU ( 32 calls, 0.025 s avg)
Called by *egterg:
h_psi : 0.71s CPU ( 90 calls, 0.008 s avg)
g_psi : 0.01s CPU ( 54 calls, 0.000 s avg)
cdiaghg : 0.03s CPU ( 82 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.03s CPU ( 90 calls, 0.000 s avg)
General routines
calbec : 0.05s CPU ( 90 calls, 0.001 s avg)
cft3 : 0.05s CPU ( 81 calls, 0.001 s avg)
cft3s : 0.69s CPU ( 1952 calls, 0.000 s avg)
davcio : 0.00s CPU ( 100 calls, 0.000 s avg)
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