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Program PWSCF v.4.0 starts ...
Today is 29Apr2008 at 18: 4:33
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
warning: symmetry operation # 3 not allowed. fractional translation:
0.5000000 -0.5000000 0.0000000 in crystal coordinates
warning: symmetry operation # 4 not allowed. fractional translation:
-0.5000000 0.5000000 0.0000000 in crystal coordinates
warning: symmetry operation # 5 not allowed. fractional translation:
-0.5000000 -0.5000000 0.0000000 in crystal coordinates
warning: symmetry operation # 6 not allowed. fractional translation:
0.5000000 0.5000000 0.0000000 in crystal coordinates
warning: symmetry operation # 9 not allowed. fractional translation:
0.5000000 0.5000000 0.0000000 in crystal coordinates
warning: symmetry operation # 10 not allowed. fractional translation:
-0.5000000 -0.5000000 0.0000000 in crystal coordinates
warning: symmetry operation # 15 not allowed. fractional translation:
0.5000000 -0.5000000 0.0000000 in crystal coordinates
warning: symmetry operation # 16 not allowed. fractional translation:
-0.5000000 0.5000000 0.0000000 in crystal coordinates
bravais-lattice index = 6
lattice parameter (a_0) = 5.4235 a.u.
unit-cell volume = 1015.2397 (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 = 15.0000 Ry
charge density cutoff = 60.0000 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)= 5.423509 celldm(2)= 0.000000 celldm(3)= 6.363961
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 6.363961 )
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 0.157135 )
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)
8 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Al tau( 1) = ( 0.0000000 0.0000000 4.2426407 )
2 Al tau( 2) = ( 0.5000000 0.5000000 3.5355339 )
3 Al tau( 3) = ( 0.0000000 0.0000000 2.8284271 )
4 Al tau( 4) = ( 0.5000000 0.5000000 2.1213203 )
number of k points= 3 gaussian broad. (Ry)= 0.0500 ngauss = -1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.1666667 0.1666667 0.0000000), wk = 0.8888889
k( 2) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.8888889
k( 3) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2222222
G cutoff = 44.7046 ( 7973 G-vectors) FFT grid: ( 15, 15,144)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.15 Mb ( 1012, 10)
NL pseudopotentials 0.49 Mb ( 1012, 32)
Each V/rho on FFT grid 0.49 Mb ( 32400)
Each G-vector array 0.06 Mb ( 7973)
G-vector shells 0.00 Mb ( 600)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.62 Mb ( 1012, 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 3.96 Mb ( 32400, 8)
Initial potential from superposition of free atoms
starting charge 11.98964, renormalised to 12.00000
negative rho (up, down): 0.647E-05 0.000E+00
Starting wfc are 16 atomic wfcs
total cpu time spent up to now is 0.20 secs
per-process dynamical memory: 12.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 0.43 secs
total energy = -16.38556127 Ry
Harris-Foulkes estimate = -16.54119573 Ry
estimated scf accuracy < 0.20239009 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-03, avg # of iterations = 4.7
total cpu time spent up to now is 0.70 secs
total energy = -15.96519401 Ry
Harris-Foulkes estimate = -17.00481588 Ry
estimated scf accuracy < 5.34319016 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-03, avg # of iterations = 3.7
total cpu time spent up to now is 0.95 secs
total energy = -16.51263027 Ry
Harris-Foulkes estimate = -16.51835784 Ry
estimated scf accuracy < 0.02584502 Ry
iteration # 4 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-04, avg # of iterations = 2.0
total cpu time spent up to now is 1.13 secs
total energy = -16.51477777 Ry
Harris-Foulkes estimate = -16.51565297 Ry
estimated scf accuracy < 0.00215602 Ry
iteration # 5 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.80E-05, avg # of iterations = 2.7
total cpu time spent up to now is 1.34 secs
total energy = -16.51523511 Ry
Harris-Foulkes estimate = -16.51526274 Ry
estimated scf accuracy < 0.00008562 Ry
iteration # 6 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.13E-07, avg # of iterations = 3.0
total cpu time spent up to now is 1.55 secs
total energy = -16.51518061 Ry
Harris-Foulkes estimate = -16.51532594 Ry
estimated scf accuracy < 0.00138048 Ry
iteration # 7 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.13E-07, avg # of iterations = 4.7
total cpu time spent up to now is 1.76 secs
total energy = -16.51525511 Ry
Harris-Foulkes estimate = -16.51525633 Ry
estimated scf accuracy < 0.00000777 Ry
iteration # 8 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.47E-08, avg # of iterations = 1.7
total cpu time spent up to now is 1.93 secs
total energy = -16.51525568 Ry
Harris-Foulkes estimate = -16.51525572 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 9 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 3.7
total cpu time spent up to now is 2.16 secs
total energy = -16.51525571 Ry
Harris-Foulkes estimate = -16.51525575 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 10 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.61E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.36 secs
total energy = -16.51525572 Ry
Harris-Foulkes estimate = -16.51525573 Ry
estimated scf accuracy < 6.7E-09 Ry
iteration # 11 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.57E-11, avg # of iterations = 2.7
total cpu time spent up to now is 2.55 secs
total energy = -16.51525573 Ry
Harris-Foulkes estimate = -16.51525573 Ry
estimated scf accuracy < 1.1E-10 Ry
iteration # 12 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.55E-13, avg # of iterations = 3.0
total cpu time spent up to now is 2.75 secs
End of self-consistent calculation
k = 0.1667 0.1667 0.0000 ( 997 PWs) bands (ev):
-8.6032 -7.1753 -5.0325 -2.2071 0.0725 2.1655 3.2560 3.4986
3.9825 4.9550
k = 0.1667-0.5000 0.0000 ( 1012 PWs) bands (ev):
-4.7127 -4.7126 -3.3073 -3.3073 -1.2217 -1.2216 1.5627 1.5627
3.8850 3.8850
k =-0.5000-0.5000 0.0000 ( 976 PWs) bands (ev):
-1.5067 -1.5067 -0.1710 -0.1710 -0.1610 -0.1610 1.3182 1.3182
1.8529 1.8529
the Fermi energy is 1.4531 ev
! total energy = -16.51525573 Ry
Harris-Foulkes estimate = -16.51525573 Ry
estimated scf accuracy < 5.2E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = -97.92595021 Ry
hartree contribution = 51.64736885 Ry
xc contribution = -6.17931759 Ry
ewald contribution = 35.95830393 Ry
smearing contrib. (-TS) = -0.01566071 Ry
convergence has been achieved in 12 iterations
Writing output data file pwscf.save
PWSCF : 2.78s CPU time, 3.31s wall time
init_run : 0.19s CPU
electrons : 2.55s CPU
Called by init_run:
wfcinit : 0.07s CPU
potinit : 0.03s CPU
Called by electrons:
c_bands : 1.78s CPU ( 12 calls, 0.148 s avg)
sum_band : 0.33s CPU ( 12 calls, 0.027 s avg)
v_of_rho : 0.34s CPU ( 13 calls, 0.026 s avg)
mix_rho : 0.05s CPU ( 12 calls, 0.004 s avg)
Called by c_bands:
init_us_2 : 0.04s CPU ( 75 calls, 0.001 s avg)
cegterg : 1.71s CPU ( 36 calls, 0.047 s avg)
Called by *egterg:
h_psi : 1.53s CPU ( 149 calls, 0.010 s avg)
g_psi : 0.03s CPU ( 110 calls, 0.000 s avg)
cdiaghg : 0.05s CPU ( 146 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.05s CPU ( 149 calls, 0.000 s avg)
General routines
calbec : 0.08s CPU ( 149 calls, 0.001 s avg)
cft3 : 0.11s CPU ( 130 calls, 0.001 s avg)
cft3s : 1.41s CPU ( 2520 calls, 0.001 s avg)
davcio : 0.00s CPU ( 111 calls, 0.000 s avg)
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