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Program PWSCF v.4.1a starts ...
Today is 10Jul2009 at 21: 1:25
Parallel version (MPI)
Number of processors in use: 1
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
Waiting for input...
Subspace diagonalization in iterative solution of the eigenvalue problem:
Too few procs for parallel algorithm
we need at least 4 procs per pool
a serial algorithm will be used
Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 20 253 2733 20 253 2733 85 531
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 10.200000 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/a_0
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4)
NL pseudopotentials 0.04 Mb ( 350, 8)
Each V/rho on FFT grid 0.12 Mb ( 8000)
Each G-vector array 0.02 Mb ( 2733)
G-vector shells 0.00 Mb ( 65)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 350, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.98 Mb ( 8000, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.14 secs
per-process dynamical memory: 8.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.75E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.32 secs
total energy = -15.84097415 Ry
Harris-Foulkes estimate = -15.86197052 Ry
estimated scf accuracy < 0.06141563 Ry
iteration # 2 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.41 secs
total energy = -15.84406636 Ry
Harris-Foulkes estimate = -15.84437081 Ry
estimated scf accuracy < 0.00214295 Ry
iteration # 3 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.51 secs
total energy = -15.84451020 Ry
Harris-Foulkes estimate = -15.84454237 Ry
estimated scf accuracy < 0.00007086 Ry
iteration # 4 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.86E-07, avg # of iterations = 2.1
total cpu time spent up to now is 0.61 secs
total energy = -15.84452620 Ry
Harris-Foulkes estimate = -15.84452929 Ry
estimated scf accuracy < 0.00000682 Ry
iteration # 5 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.71 secs
total energy = -15.84452724 Ry
Harris-Foulkes estimate = -15.84452726 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.18E-10, avg # of iterations = 2.7
total cpu time spent up to now is 0.82 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev):
-5.6039 4.6467 5.9568 5.9568
k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev):
-5.0584 3.0175 4.9012 4.9909
k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev):
-3.9883 1.3106 3.5165 3.9919
k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev):
-4.5395 1.5909 3.8905 5.4636
k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
-3.5491 0.3750 2.8565 4.2745
k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev):
-4.0849 0.2304 5.1432 5.1432
k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev):
-3.3347 -0.5842 3.9340 4.6556
! total energy = -15.84452726 Ry
Harris-Foulkes estimate = -15.84452726 Ry
estimated scf accuracy < 8.8E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.79352695 Ry
hartree contribution = 1.07664132 Ry
xc contribution = -4.81493686 Ry
ewald contribution = -16.89975867 Ry
convergence has been achieved in 6 iterations
Writing output data file si.save
PWSCF : 0.93s CPU time, 1.83s wall time
init_run : 0.11s CPU
electrons : 0.68s CPU
Called by init_run:
wfcinit : 0.06s CPU
potinit : 0.00s CPU
Called by electrons:
c_bands : 0.55s CPU ( 7 calls, 0.078 s avg)
sum_band : 0.10s CPU ( 7 calls, 0.015 s avg)
v_of_rho : 0.02s CPU ( 7 calls, 0.002 s avg)
mix_rho : 0.01s CPU ( 7 calls, 0.001 s avg)
Called by c_bands:
init_us_2 : 0.02s CPU ( 150 calls, 0.000 s avg)
cegterg : 0.53s CPU ( 70 calls, 0.008 s avg)
Called by *egterg:
h_psi : 0.52s CPU ( 213 calls, 0.002 s avg)
g_psi : 0.01s CPU ( 133 calls, 0.000 s avg)
cdiaghg : 0.02s CPU ( 193 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.00s CPU ( 213 calls, 0.000 s avg)
General routines
calbec : 0.01s CPU ( 213 calls, 0.000 s avg)
cft3s : 0.56s CPU ( 1978 calls, 0.000 s avg)
davcio : 0.00s CPU ( 220 calls, 0.000 s avg)
Parallel routines
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