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Program PWSCF v.3.2cvs starts ...
Today is 4Sep2007 at 22: 2:12
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
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
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)
Starting magnetic structure
atomic species magnetization
O 0.000
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= 2
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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
Spin-up
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
Spin-down
1.0000 0.3333 0.3333 0.3333 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 3.38 Mb ( 110592, 2)
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): 0.373E-05 0.373E-05
Starting wfc are 4 atomic + 2 random wfc
total cpu time spent up to now is 2.64 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 0.338E-05 0.244E-05
total cpu time spent up to now is 4.07 secs
total energy = -31.42253659 Ry
Harris-Foulkes estimate = -31.37476876 Ry
estimated scf accuracy < 0.07310340 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.22E-03, avg # of iterations = 1.0
negative rho (up, down): 0.479E-02 0.770E-02
total cpu time spent up to now is 5.21 secs
total energy = -31.48686990 Ry
Harris-Foulkes estimate = -31.42287679 Ry
estimated scf accuracy < 0.04339405 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 7.23E-04, avg # of iterations = 1.5
negative rho (up, down): 0.360E-02 0.540E-02
total cpu time spent up to now is 6.38 secs
total energy = -31.49073341 Ry
Harris-Foulkes estimate = -31.49015813 Ry
estimated scf accuracy < 0.00032006 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 5.33E-06, avg # of iterations = 6.0
negative rho (up, down): 0.279E-02 0.353E-02
total cpu time spent up to now is 7.61 secs
total energy = -31.49119061 Ry
Harris-Foulkes estimate = -31.49083984 Ry
estimated scf accuracy < 0.00004642 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 7.74E-07, avg # of iterations = 2.0
negative rho (up, down): 0.198E-02 0.226E-02
total cpu time spent up to now is 8.83 secs
total energy = -31.49107660 Ry
Harris-Foulkes estimate = -31.49121504 Ry
estimated scf accuracy < 0.00001550 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.58E-07, avg # of iterations = 2.0
negative rho (up, down): 0.134E-02 0.151E-02
total cpu time spent up to now is 10.07 secs
total energy = -31.49106163 Ry
Harris-Foulkes estimate = -31.49108085 Ry
estimated scf accuracy < 0.00000247 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 4.12E-08, avg # of iterations = 2.0
negative rho (up, down): 0.897E-03 0.100E-02
total cpu time spent up to now is 11.34 secs
total energy = -31.49110106 Ry
Harris-Foulkes estimate = -31.49106234 Ry
estimated scf accuracy < 0.00000102 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 2.0
negative rho (up, down): 0.587E-03 0.655E-03
total cpu time spent up to now is 12.62 secs
total energy = -31.49108380 Ry
Harris-Foulkes estimate = -31.49110152 Ry
estimated scf accuracy < 0.00000068 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 2.0
negative rho (up, down): 0.381E-03 0.428E-03
total cpu time spent up to now is 13.91 secs
total energy = -31.49105632 Ry
Harris-Foulkes estimate = -31.49108390 Ry
estimated scf accuracy < 0.00000052 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 10 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 8.69E-09, avg # of iterations = 2.0
negative rho (up, down): 0.233E-03 0.271E-03
total cpu time spent up to now is 15.22 secs
total energy = -31.49104104 Ry
Harris-Foulkes estimate = -31.49105654 Ry
estimated scf accuracy < 0.00000039 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 11 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 6.58E-09, avg # of iterations = 1.5
negative rho (up, down): 0.141E-03 0.166E-03
total cpu time spent up to now is 16.54 secs
total energy = -31.49104682 Ry
Harris-Foulkes estimate = -31.49104106 Ry
estimated scf accuracy < 0.00000024 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 12 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.96E-09, avg # of iterations = 2.0
negative rho (up, down): 0.885E-04 0.991E-04
total cpu time spent up to now is 17.88 secs
total energy = -31.49105222 Ry
Harris-Foulkes estimate = -31.49104688 Ry
estimated scf accuracy < 0.00000006 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 13 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 9.38E-10, avg # of iterations = 2.0
negative rho (up, down): 0.575E-04 0.573E-04
total cpu time spent up to now is 19.24 secs
total energy = -31.49105163 Ry
Harris-Foulkes estimate = -31.49105223 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 14 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 5.20E-10, avg # of iterations = 1.5
negative rho (up, down): 0.390E-04 0.321E-04
total cpu time spent up to now is 20.60 secs
total energy = -31.49104860 Ry
Harris-Foulkes estimate = -31.49105164 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 15 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.35E-10, avg # of iterations = 1.5
negative rho (up, down): 0.278E-04 0.185E-04
total cpu time spent up to now is 21.97 secs
total energy = -31.49104775 Ry
Harris-Foulkes estimate = -31.49104860 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 16 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.67E-10, avg # of iterations = 2.0
negative rho (up, down): 0.206E-04 0.107E-04
total cpu time spent up to now is 23.35 secs
total energy = -31.49104743 Ry
Harris-Foulkes estimate = -31.49104776 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 17 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.67E-10, avg # of iterations = 2.0
negative rho (up, down): 0.112E-04 0.307E-06
total cpu time spent up to now is 24.65 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-24.6095 -9.5350 -9.5350 -9.5350 -0.6454 4.2814
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-21.2297 -6.3588 -6.3588 -6.3588 -0.4155 4.4481
highest occupied, lowest unoccupied level (ev): -6.3588 -0.6454
! total energy = -31.49104735 Ry
Harris-Foulkes estimate = -31.49104744 Ry
estimated scf accuracy < 2.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -31.96139498 Ry
hartree contribution = 17.29477950 Ry
xc contribution = -6.61016087 Ry
ewald contribution = -10.21427100 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved in 17 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.99
-0.00010193 0.00000000 0.00000000 -14.99 0.00 0.00
0.00000000 -0.00010193 -0.00000000 0.00 -14.99 -0.00
0.00000000 -0.00000000 -0.00010193 0.00 -0.00 -14.99
Writing output data file pwscf.save
PWSCF : 26.00s CPU time, 27.96s wall time
init_run : 2.44s CPU
electrons : 22.00s CPU
stress : 1.23s CPU
electrons : 22.00s CPU
c_bands : 1.21s CPU ( 17 calls, 0.071 s avg)
sum_band : 3.20s CPU ( 17 calls, 0.188 s avg)
v_of_rho : 14.20s CPU ( 18 calls, 0.789 s avg)
v_h : 0.27s CPU ( 18 calls, 0.015 s avg)
v_xc : 13.93s CPU ( 18 calls, 0.774 s avg)
newd : 1.62s CPU ( 18 calls, 0.090 s avg)
mix_rho : 0.17s CPU ( 17 calls, 0.010 s avg)
c_bands : 1.21s CPU ( 17 calls, 0.071 s avg)
init_us_2 : 0.06s CPU ( 72 calls, 0.001 s avg)
cegterg : 1.15s CPU ( 34 calls, 0.034 s avg)
sum_band : 3.20s CPU ( 17 calls, 0.188 s avg)
becsum : 0.00s CPU ( 34 calls, 0.000 s avg)
addusdens : 1.74s CPU ( 17 calls, 0.103 s avg)
cegterg : 1.15s CPU ( 34 calls, 0.034 s avg)
h_psi : 0.95s CPU ( 114 calls, 0.008 s avg)
g_psi : 0.02s CPU ( 78 calls, 0.000 s avg)
diaghg : 0.03s CPU ( 112 calls, 0.000 s avg)
update : 0.03s CPU ( 78 calls, 0.000 s avg)
last : 0.01s CPU ( 34 calls, 0.000 s avg)
h_psi : 0.95s CPU ( 114 calls, 0.008 s avg)
init : 0.00s CPU ( 114 calls, 0.000 s avg)
add_vuspsi : 0.02s CPU ( 114 calls, 0.000 s avg)
s_psi : 0.02s CPU ( 114 calls, 0.000 s avg)
General routines
ccalbec : 0.01s CPU ( 34 calls, 0.000 s avg)
cft3 : 5.51s CPU ( 491 calls, 0.011 s avg)
cft3s : 0.85s CPU ( 738 calls, 0.001 s avg)
interpolate : 1.05s CPU ( 70 calls, 0.015 s avg)
davcio : 0.00s CPU ( 106 calls, 0.000 s avg)
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