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quantum-espresso/tests/atom-pbe.ref

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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:27:23
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...
file O.pbe-rrkjus.UPF: wavefunction(s) 2S 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-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
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.pbe-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): 0.747E-05 0.000E+00
Starting wfc are 4 atomic + 2 random wfc
total cpu time spent up to now is 0.61 secs
per-process dynamical memory: 18.9 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 = 4.66E-06, avg # of iterations = 8.0
negative rho (up, down): 0.581E-05 0.000E+00
total cpu time spent up to now is 0.86 secs
total energy = -31.37477510 Ry
Harris-Foulkes estimate = -31.37476840 Ry
estimated scf accuracy < 0.00028196 Ry
iteration # 2 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 4.70E-06, avg # of iterations = 1.0
negative rho (up, down): 0.122E-03 0.000E+00
total cpu time spent up to now is 1.04 secs
total energy = -31.37481964 Ry
Harris-Foulkes estimate = -31.37477962 Ry
estimated scf accuracy < 0.00012964 Ry
iteration # 3 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.16E-06, avg # of iterations = 2.0
negative rho (up, down): 0.209E-03 0.000E+00
total cpu time spent up to now is 1.22 secs
total energy = -31.37484015 Ry
Harris-Foulkes estimate = -31.37482967 Ry
estimated scf accuracy < 0.00001216 Ry
iteration # 4 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 1.0
negative rho (up, down): 0.121E-03 0.000E+00
total cpu time spent up to now is 1.41 secs
total energy = -31.37483699 Ry
Harris-Foulkes estimate = -31.37484098 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 5 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.06E-10, avg # of iterations = 3.0
negative rho (up, down): 0.723E-04 0.000E+00
total cpu time spent up to now is 1.59 secs
total energy = -31.37483548 Ry
Harris-Foulkes estimate = -31.37483704 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.03E-10, avg # of iterations = 2.0
negative rho (up, down): 0.448E-04 0.000E+00
total cpu time spent up to now is 1.77 secs
total energy = -31.37483510 Ry
Harris-Foulkes estimate = -31.37483549 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 7 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.03E-10, avg # of iterations = 2.0
negative rho (up, down): 0.473E-05 0.000E+00
87 2.000000 -2.000000 -2.000000 0.177511E-02 0.805359E-19
88 2.000000 -2.000000 2.000000 0.177511E-02 0.137789E-20
89 2.000000 2.000000 -2.000000 0.177511E-02 0.120746E-18
90 2.000000 2.000000 2.000000 0.177511E-02 0.737123E-19
total cpu time spent up to now is 1.93 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-23.2946 -8.2858 -8.2858 -8.2858 -0.5461 4.3571
highest occupied, lowest unoccupied level (ev): -8.2858 -0.5461
! total energy = -31.37483338 Ry
Harris-Foulkes estimate = -31.37483512 Ry
estimated scf accuracy < 7.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -31.90043248 Ry
hartree contribution = 17.20547909 Ry
xc contribution = -6.46560898 Ry
ewald contribution = -10.21427100 Ry
convergence has been achieved in 7 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.44
-0.00009817 0.00000000 0.00000000 -14.44 0.00 0.00
0.00000000 -0.00009817 0.00000000 0.00 -14.44 0.00
0.00000000 0.00000000 -0.00009817 0.00 0.00 -14.44
Writing output data file pwscf.save
PWSCF : 2.23s CPU time, 2.33s wall time
init_run : 0.57s CPU
electrons : 1.32s CPU
stress : 0.23s CPU
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.11s CPU
Called by electrons:
c_bands : 0.10s CPU ( 8 calls, 0.012 s avg)
sum_band : 0.31s CPU ( 8 calls, 0.039 s avg)
v_of_rho : 0.71s CPU ( 8 calls, 0.088 s avg)
newd : 0.16s CPU ( 8 calls, 0.021 s avg)
mix_rho : 0.05s CPU ( 8 calls, 0.006 s avg)
Called by c_bands:
init_us_2 : 0.00s CPU ( 17 calls, 0.000 s avg)
regterg : 0.09s CPU ( 8 calls, 0.012 s avg)
Called by *egterg:
h_psi : 0.08s CPU ( 35 calls, 0.002 s avg)
s_psi : 0.00s CPU ( 35 calls, 0.000 s avg)
g_psi : 0.00s CPU ( 26 calls, 0.000 s avg)
rdiaghg : 0.00s CPU ( 33 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
General routines
calbec : 0.00s CPU ( 44 calls, 0.000 s avg)
cft3 : 0.32s CPU ( 125 calls, 0.003 s avg)
cft3s : 0.07s CPU ( 186 calls, 0.000 s avg)
interpolate : 0.06s CPU ( 16 calls, 0.004 s avg)
davcio : 0.00s CPU ( 7 calls, 0.000 s avg)
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