mirror of https://gitlab.com/QEF/q-e.git
850 lines
28 KiB
Plaintext
850 lines
28 KiB
Plaintext
|
|
Program PWSCF v.4.0cvs starts ...
|
|
Today is 23Nov2007 at 10:47:44
|
|
|
|
Ultrasoft (Vanderbilt) Pseudopotentials and 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
|
|
|
|
gamma-point specific algorithms are used
|
|
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (a_0) = 12.0000 a.u.
|
|
unit-cell volume = 1728.0000 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 5
|
|
kinetic-energy cutoff = 24.0000 Ry
|
|
charge density cutoff = 144.0000 Ry
|
|
convergence threshold = 1.0E-06
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
|
nstep = 50
|
|
|
|
|
|
celldm(1)= 12.000000 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
|
|
|
|
|
|
PseudoPot. # 2 for C read from file C.pz-rrkjus.UPF
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1425 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 1.00000 O ( 1.00)
|
|
C 4.00 1.00000 C ( 1.00)
|
|
|
|
8 Sym.Ops. (no inversion)
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (a_0 units)
|
|
1 C tau( 1) = ( 0.1880000 0.0000000 0.0000000 )
|
|
2 O tau( 2) = ( 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 = 525.2490 ( 25271 G-vectors) FFT grid: ( 48, 48, 48)
|
|
G cutoff = 350.1660 ( 13805 G-vectors) smooth grid: ( 40, 40, 40)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.13 Mb ( 1704, 5)
|
|
NL pseudopotentials 0.42 Mb ( 1704, 16)
|
|
Each V/rho on FFT grid 1.69 Mb ( 110592)
|
|
Each G-vector array 0.19 Mb ( 25271)
|
|
G-vector shells 0.00 Mb ( 440)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.26 Mb ( 1704, 20)
|
|
Each subspace H/S matrix 0.00 Mb ( 20, 20)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 5)
|
|
Arrays for rho mixing 13.50 Mb ( 110592, 8)
|
|
|
|
Initial potential from superposition of free atoms
|
|
Check: negative starting charge= -0.003991
|
|
|
|
starting charge 9.99996, renormalised to 10.00000
|
|
|
|
negative rho (up, down): 0.399E-02 0.000E+00
|
|
Starting wfc are 8 atomic wfcs
|
|
|
|
total cpu time spent up to now is 3.95 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.600E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.49 secs
|
|
|
|
total energy = -43.00811268 Ry
|
|
Harris-Foulkes estimate = -43.14060715 Ry
|
|
estimated scf accuracy < 0.20026192 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.00E-03, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.111E-01 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.04 secs
|
|
|
|
total energy = -42.97497349 Ry
|
|
Harris-Foulkes estimate = -43.21695642 Ry
|
|
estimated scf accuracy < 0.66789131 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.00E-03, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.522E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.59 secs
|
|
|
|
total energy = -43.09485892 Ry
|
|
Harris-Foulkes estimate = -43.09784087 Ry
|
|
estimated scf accuracy < 0.00901545 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.02E-05, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.497E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.11 secs
|
|
|
|
total energy = -43.09564663 Ry
|
|
Harris-Foulkes estimate = -43.09615369 Ry
|
|
estimated scf accuracy < 0.00127296 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.27E-05, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.499E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.66 secs
|
|
|
|
total energy = -43.09623471 Ry
|
|
Harris-Foulkes estimate = -43.09644052 Ry
|
|
estimated scf accuracy < 0.00075978 Ry
|
|
|
|
iteration # 6 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.60E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.501E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.16 secs
|
|
|
|
total energy = -43.09621832 Ry
|
|
Harris-Foulkes estimate = -43.09627579 Ry
|
|
estimated scf accuracy < 0.00017925 Ry
|
|
|
|
iteration # 7 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.502E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.69 secs
|
|
|
|
total energy = -43.09627392 Ry
|
|
Harris-Foulkes estimate = -43.09627493 Ry
|
|
estimated scf accuracy < 0.00000651 Ry
|
|
|
|
iteration # 8 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.51E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.502E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.24 secs
|
|
|
|
total energy = -43.09627626 Ry
|
|
Harris-Foulkes estimate = -43.09627629 Ry
|
|
estimated scf accuracy < 0.00000486 Ry
|
|
|
|
iteration # 9 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.86E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.502E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.75 secs
|
|
|
|
total energy = -43.09627587 Ry
|
|
Harris-Foulkes estimate = -43.09627649 Ry
|
|
estimated scf accuracy < 0.00000148 Ry
|
|
|
|
iteration # 10 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.502E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.23 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-27.8978 -13.4009 -10.8541 -10.8541 -8.5056
|
|
|
|
! total energy = -43.09627613 Ry
|
|
Harris-Foulkes estimate = -43.09627656 Ry
|
|
estimated scf accuracy < 0.00000049 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -64.82035765 Ry
|
|
hartree contribution = 33.54953014 Ry
|
|
xc contribution = -9.76964889 Ry
|
|
ewald contribution = -2.05579972 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = -0.21578123 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.21578123 0.00000000 0.00000000
|
|
|
|
Total force = 0.215781 Total SCF correction = 0.000824
|
|
|
|
BFGS Geometry Optimization
|
|
|
|
number of scf cycles = 1
|
|
number of bfgs steps = 0
|
|
|
|
energy new = -43.0962761273 Ry
|
|
|
|
new trust radius = 0.5000000000 bohr
|
|
new conv_thr = 0.0000010000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 1.756000000 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.003991
|
|
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004101
|
|
|
|
negative rho (up, down): 0.524E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.17 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 7.0
|
|
|
|
negative rho (up, down): 0.715E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.83 secs
|
|
|
|
total energy = -42.78463114 Ry
|
|
Harris-Foulkes estimate = -42.89207640 Ry
|
|
estimated scf accuracy < 0.17156681 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.72E-03, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.635E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.36 secs
|
|
|
|
total energy = -42.81869997 Ry
|
|
Harris-Foulkes estimate = -42.82557580 Ry
|
|
estimated scf accuracy < 0.01225516 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-04, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.622E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.88 secs
|
|
|
|
total energy = -42.82122315 Ry
|
|
Harris-Foulkes estimate = -42.82221953 Ry
|
|
estimated scf accuracy < 0.00188047 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.88E-05, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.606E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.40 secs
|
|
|
|
total energy = -42.82168317 Ry
|
|
Harris-Foulkes estimate = -42.82179628 Ry
|
|
estimated scf accuracy < 0.00026711 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.67E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.607E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.93 secs
|
|
|
|
total energy = -42.82172937 Ry
|
|
Harris-Foulkes estimate = -42.82173477 Ry
|
|
estimated scf accuracy < 0.00001034 Ry
|
|
|
|
iteration # 6 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.607E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.46 secs
|
|
|
|
total energy = -42.82173558 Ry
|
|
Harris-Foulkes estimate = -42.82173882 Ry
|
|
estimated scf accuracy < 0.00000705 Ry
|
|
|
|
iteration # 7 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.05E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.607E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.94 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-32.0594 -13.6139 -13.6139 -13.4515 -7.8456
|
|
|
|
! total energy = -42.82173666 Ry
|
|
Harris-Foulkes estimate = -42.82173673 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -74.40958518 Ry
|
|
hartree contribution = 38.06601109 Ry
|
|
xc contribution = -10.35398789 Ry
|
|
ewald contribution = 3.87582532 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = 1.92934742 0.00000000 0.00000000
|
|
atom 2 type 1 force = -1.92934742 0.00000000 0.00000000
|
|
|
|
Total force = 1.929347 Total SCF correction = 0.000468
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -43.0962761273 Ry
|
|
energy new = -42.8217366619 Ry
|
|
|
|
CASE: energy_new > energy_old
|
|
|
|
new trust radius = 0.1100204575 bohr
|
|
new conv_thr = 0.0000010000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.145979542 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.004101
|
|
|
|
first order charge density extrapolation
|
|
Check: negative starting charge= -0.004012
|
|
|
|
negative rho (up, down): 0.862E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.91 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 8.0
|
|
|
|
negative rho (up, down): 0.260E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 15.60 secs
|
|
|
|
total energy = -42.93668941 Ry
|
|
Harris-Foulkes estimate = -43.35635149 Ry
|
|
estimated scf accuracy < 0.64258834 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.43E-03, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.438E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 16.15 secs
|
|
|
|
total energy = -43.08382469 Ry
|
|
Harris-Foulkes estimate = -43.14710722 Ry
|
|
estimated scf accuracy < 0.10578295 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-03, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.460E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 16.68 secs
|
|
|
|
total energy = -43.10668554 Ry
|
|
Harris-Foulkes estimate = -43.11281805 Ry
|
|
estimated scf accuracy < 0.01210529 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-04, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.504E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 17.21 secs
|
|
|
|
total energy = -43.10951032 Ry
|
|
Harris-Foulkes estimate = -43.10956467 Ry
|
|
estimated scf accuracy < 0.00028115 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.81E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.512E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 17.76 secs
|
|
|
|
total energy = -43.10951726 Ry
|
|
Harris-Foulkes estimate = -43.10970235 Ry
|
|
estimated scf accuracy < 0.00041313 Ry
|
|
|
|
iteration # 6 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.81E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.510E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 18.30 secs
|
|
|
|
total energy = -43.10960506 Ry
|
|
Harris-Foulkes estimate = -43.10960897 Ry
|
|
estimated scf accuracy < 0.00001325 Ry
|
|
|
|
iteration # 7 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.510E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 18.83 secs
|
|
|
|
total energy = -43.10960647 Ry
|
|
Harris-Foulkes estimate = -43.10960698 Ry
|
|
estimated scf accuracy < 0.00000117 Ry
|
|
|
|
iteration # 8 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.17E-08, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 19.33 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.7709 -13.3835 -11.3624 -11.3624 -8.3837
|
|
|
|
! total energy = -43.10960686 Ry
|
|
Harris-Foulkes estimate = -43.10960706 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -66.64215230 Ry
|
|
hartree contribution = 34.40262330 Ry
|
|
xc contribution = -9.87406628 Ry
|
|
ewald contribution = -0.99601158 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = -0.01322150 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.01322150 0.00000000 0.00000000
|
|
|
|
Total force = 0.013221 Total SCF correction = 0.000453
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -43.0962761273 Ry
|
|
energy new = -43.1096068604 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0071812643 bohr
|
|
new conv_thr = 0.0000010000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.138798278 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.004012
|
|
|
|
first order charge density extrapolation
|
|
Check: negative starting charge= -0.004013
|
|
|
|
negative rho (up, down): 0.945E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 20.31 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 6.0
|
|
|
|
negative rho (up, down): 0.595E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 20.94 secs
|
|
|
|
total energy = -43.08119124 Ry
|
|
Harris-Foulkes estimate = -43.15711935 Ry
|
|
estimated scf accuracy < 0.12212691 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.22E-03, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.522E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 21.47 secs
|
|
|
|
total energy = -43.10096569 Ry
|
|
Harris-Foulkes estimate = -43.11709833 Ry
|
|
estimated scf accuracy < 0.02686676 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.69E-04, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.536E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 22.02 secs
|
|
|
|
total energy = -43.10671252 Ry
|
|
Harris-Foulkes estimate = -43.11226793 Ry
|
|
estimated scf accuracy < 0.01232331 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-04, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 22.54 secs
|
|
|
|
total energy = -43.10945205 Ry
|
|
Harris-Foulkes estimate = -43.10975738 Ry
|
|
estimated scf accuracy < 0.00083452 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.35E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.512E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 23.07 secs
|
|
|
|
total energy = -43.10962525 Ry
|
|
Harris-Foulkes estimate = -43.10962956 Ry
|
|
estimated scf accuracy < 0.00001246 Ry
|
|
|
|
iteration # 6 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.25E-07, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 0.512E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 23.65 secs
|
|
|
|
total energy = -43.10964460 Ry
|
|
Harris-Foulkes estimate = -43.10964792 Ry
|
|
estimated scf accuracy < 0.00000895 Ry
|
|
|
|
iteration # 7 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.95E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.512E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 24.12 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.8296 -13.3831 -11.3976 -11.3976 -8.3766
|
|
|
|
! total energy = -43.10964553 Ry
|
|
Harris-Foulkes estimate = -43.10964574 Ry
|
|
estimated scf accuracy < 0.00000033 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -66.76721975 Ry
|
|
hartree contribution = 34.46197995 Ry
|
|
xc contribution = -9.88153398 Ry
|
|
ewald contribution = -0.92287175 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = 0.00299315 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00299315 0.00000000 0.00000000
|
|
|
|
Total force = 0.002993 Total SCF correction = 0.000384
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -43.1096068604 Ry
|
|
energy new = -43.1096455319 Ry
|
|
|
|
CASE: energy_new < energy_old
|
|
|
|
new trust radius = 0.0013256281 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.140123906 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.004013
|
|
|
|
first order charge density extrapolation
|
|
Check: negative starting charge= -0.004013
|
|
|
|
negative rho (up, down): 0.512E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 25.11 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.510E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 25.65 secs
|
|
|
|
total energy = -43.10963814 Ry
|
|
Harris-Foulkes estimate = -43.10966256 Ry
|
|
estimated scf accuracy < 0.00004176 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.18E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.18 secs
|
|
|
|
total energy = -43.10964654 Ry
|
|
Harris-Foulkes estimate = -43.10964861 Ry
|
|
estimated scf accuracy < 0.00000376 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.76E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.75 secs
|
|
|
|
total energy = -43.10964723 Ry
|
|
Harris-Foulkes estimate = -43.10964775 Ry
|
|
estimated scf accuracy < 0.00000100 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 27.29 secs
|
|
|
|
total energy = -43.10964747 Ry
|
|
Harris-Foulkes estimate = -43.10964752 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.511E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 27.75 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.8187 -13.3827 -11.3907 -11.3907 -8.3785
|
|
|
|
! total energy = -43.10964750 Ry
|
|
Harris-Foulkes estimate = -43.10964750 Ry
|
|
estimated scf accuracy < 9.0E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -66.74255037 Ry
|
|
hartree contribution = 34.44915395 Ry
|
|
xc contribution = -9.87983954 Ry
|
|
ewald contribution = -0.93641154 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 2 force = -0.00006627 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00006627 0.00000000 0.00000000
|
|
|
|
Total force = 0.000066 Total SCF correction = 0.000004
|
|
|
|
bfgs converged in 5 scf cycles and 3 bfgs steps
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -43.1096474986 Ry
|
|
|
|
CELL_PARAMETERS (alat)
|
|
1.000000000 0.000000000 0.000000000
|
|
0.000000000 1.000000000 0.000000000
|
|
0.000000000 0.000000000 1.000000000
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.140123906 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 28.22s CPU time, 31.21s wall time
|
|
|
|
init_run : 3.52s CPU
|
|
electrons : 19.92s CPU ( 5 calls, 3.984 s avg)
|
|
update_pot : 1.36s CPU ( 4 calls, 0.341 s avg)
|
|
forces : 1.65s CPU ( 5 calls, 0.331 s avg)
|
|
|
|
|
|
electrons : 19.92s CPU ( 5 calls, 3.984 s avg)
|
|
c_bands : 3.97s CPU ( 37 calls, 0.107 s avg)
|
|
sum_band : 6.60s CPU ( 37 calls, 0.178 s avg)
|
|
v_of_rho : 2.42s CPU ( 42 calls, 0.058 s avg)
|
|
v_h : 0.61s CPU ( 42 calls, 0.014 s avg)
|
|
v_xc : 1.81s CPU ( 42 calls, 0.043 s avg)
|
|
newd : 5.03s CPU ( 42 calls, 0.120 s avg)
|
|
mix_rho : 1.09s CPU ( 37 calls, 0.029 s avg)
|
|
|
|
c_bands : 3.97s CPU ( 37 calls, 0.107 s avg)
|
|
init_us_2 : 0.15s CPU ( 75 calls, 0.002 s avg)
|
|
cegterg : 3.79s CPU ( 37 calls, 0.102 s avg)
|
|
|
|
sum_band : 6.60s CPU ( 37 calls, 0.178 s avg)
|
|
becsum : 0.00s CPU ( 37 calls, 0.000 s avg)
|
|
addusdens : 3.98s CPU ( 37 calls, 0.108 s avg)
|
|
|
|
wfcrot : 0.04s CPU
|
|
cegterg : 3.79s CPU ( 37 calls, 0.102 s avg)
|
|
h_psi : 3.33s CPU ( 146 calls, 0.023 s avg)
|
|
g_psi : 0.04s CPU ( 108 calls, 0.000 s avg)
|
|
diaghg : 0.04s CPU ( 141 calls, 0.000 s avg)
|
|
update : 0.08s CPU ( 108 calls, 0.001 s avg)
|
|
last : 0.05s CPU ( 42 calls, 0.001 s avg)
|
|
|
|
h_psi : 3.33s CPU ( 146 calls, 0.023 s avg)
|
|
init : 0.01s CPU ( 146 calls, 0.000 s avg)
|
|
add_vuspsi : 0.10s CPU ( 146 calls, 0.001 s avg)
|
|
s_psi : 0.11s CPU ( 146 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
ccalbec : 0.03s CPU ( 37 calls, 0.001 s avg)
|
|
cft3 : 3.86s CPU ( 335 calls, 0.012 s avg)
|
|
cft3s : 3.53s CPU ( 920 calls, 0.004 s avg)
|
|
interpolate : 1.64s CPU ( 79 calls, 0.021 s avg)
|
|
davcio : 0.00s CPU ( 37 calls, 0.000 s avg)
|
|
|