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Program PWSCF v.4.1CVS starts ...
Today is 21Nov2008 at 17: 1:38
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: Pseudopotential # 1 file : O.pz-rrkjus.UPF
WARNING: WFC # 1(2S) IS NOT CORRECTLY NORMALIZED: norm= 0.954051
WARNING: WFC HAS BEEN NOW RENORMALIZED
gamma-point specific algorithms are used
bravais-lattice index = 1
lattice parameter (a_0) = 10.0000 a.u.
unit-cell volume = 1000.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 6.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 10.000000 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 O read from file O.pz-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 15.99994 O ( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 506.6059 ( 23917 G-vectors) FFT grid: ( 48, 48, 48)
G cutoff = 253.3030 ( 8440 G-vectors) smooth grid: ( 32, 32, 32)
Occupations read from input
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6)
NL pseudopotentials 0.13 Mb ( 1052, 8)
Each V/rho on FFT grid 1.69 Mb ( 110592)
Each G-vector array 0.18 Mb ( 23917)
G-vector shells 0.00 Mb ( 424)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.19 Mb ( 1052, 24)
Each subspace H/S matrix 0.00 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
Arrays for rho mixing 13.50 Mb ( 110592, 8)
Initial potential from superposition of free atoms
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 0.101E-04 0.000E+00
Starting wfc are 4 atomic + 2 random wfc
total cpu time spent up to now is 0.53 secs
per-process dynamical memory: 15.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.63E-06, avg # of iterations = 8.0
negative rho (up, down): 0.823E-05 0.000E+00
total cpu time spent up to now is 0.71 secs
total energy = -31.29441668 Ry
Harris-Foulkes estimate = -31.29442350 Ry
estimated scf accuracy < 0.00028065 Ry
iteration # 2 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 4.68E-06, avg # of iterations = 1.0
negative rho (up, down): 0.117E-03 0.000E+00
total cpu time spent up to now is 0.82 secs
total energy = -31.29443469 Ry
Harris-Foulkes estimate = -31.29442173 Ry
estimated scf accuracy < 0.00012409 Ry
iteration # 3 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.07E-06, avg # of iterations = 2.0
negative rho (up, down): 0.210E-03 0.000E+00
total cpu time spent up to now is 0.93 secs
total energy = -31.29444837 Ry
Harris-Foulkes estimate = -31.29444521 Ry
estimated scf accuracy < 0.00001257 Ry
iteration # 4 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.09E-07, avg # of iterations = 2.0
negative rho (up, down): 0.703E-05 0.000E+00
total cpu time spent up to now is 1.02 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-23.0774 -8.4542 -8.4542 -8.4542 -0.4297 4.4878
highest occupied, lowest unoccupied level (ev): -8.4542 -0.4297
! total energy = -31.29445484 Ry
Harris-Foulkes estimate = -31.29444965 Ry
estimated scf accuracy < 0.00000028 Ry
The total energy is the sum of the following terms:
one-electron contribution = -31.95310532 Ry
hartree contribution = 17.14598584 Ry
xc contribution = -6.27306437 Ry
ewald contribution = -10.21427100 Ry
convergence has been achieved in 4 iterations
Writing output data file pwscf.save
PWSCF : 1.09s CPU time, 1.16s wall time
init_run : 0.50s CPU
electrons : 0.49s CPU
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.03s CPU
Called by electrons:
c_bands : 0.06s CPU ( 5 calls, 0.013 s avg)
sum_band : 0.19s CPU ( 5 calls, 0.038 s avg)
v_of_rho : 0.08s CPU ( 5 calls, 0.016 s avg)
newd : 0.10s CPU ( 5 calls, 0.021 s avg)
mix_rho : 0.03s CPU ( 5 calls, 0.005 s avg)
Called by c_bands:
init_us_2 : 0.00s CPU ( 11 calls, 0.000 s avg)
regterg : 0.06s CPU ( 5 calls, 0.012 s avg)
Called by *egterg:
h_psi : 0.05s CPU ( 26 calls, 0.002 s avg)
s_psi : 0.00s CPU ( 26 calls, 0.000 s avg)
g_psi : 0.00s CPU ( 20 calls, 0.000 s avg)
rdiaghg : 0.00s CPU ( 24 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.00s CPU ( 26 calls, 0.000 s avg)
General routines
calbec : 0.00s CPU ( 31 calls, 0.000 s avg)
cft3 : 0.10s CPU ( 39 calls, 0.002 s avg)
cft3s : 0.05s CPU ( 121 calls, 0.000 s avg)
interpolate : 0.04s CPU ( 10 calls, 0.004 s avg)
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
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