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quantum-espresso/tests/relax-damped.ref

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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:37:17
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.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
gamma-point specific algorithms are used
Message from routine setup:
Dynamics, you should have no symmetries
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 1.01 secs
per-process dynamical memory: 17.9 Mb
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 1.17 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 1.33 secs
total energy = -42.97497349 Ry
Harris-Foulkes estimate = -43.21695641 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 1.50 secs
total energy = -43.09485893 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 1.66 secs
total energy = -43.09564664 Ry
Harris-Foulkes estimate = -43.09615370 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 1.83 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 1.98 secs
total energy = -43.09621831 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 2.14 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 2.31 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 2.47 secs
total energy = -43.09627587 Ry
Harris-Foulkes estimate = -43.09627650 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
87 2.000000 -2.000000 -2.000000 0.109562E-02 -0.333987E-03
88 2.000000 -2.000000 2.000000 0.109562E-02 -0.333987E-03
89 2.000000 2.000000 -2.000000 0.109562E-02 -0.333987E-03
90 2.000000 2.000000 2.000000 0.109562E-02 -0.333987E-03
total cpu time spent up to now is 2.61 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 = -43.09627612 Ry
Harris-Foulkes estimate = -43.09627655 Ry
estimated scf accuracy < 0.00000049 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
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (bohr)
C 2.161301402 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= -0.004009
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 2.88 secs
per-process dynamical memory: 17.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 0.524E-02 0.000E+00
total cpu time spent up to now is 3.06 secs
total energy = -43.10819443 Ry
Harris-Foulkes estimate = -43.11061808 Ry
estimated scf accuracy < 0.00426554 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.27E-05, avg # of iterations = 2.0
negative rho (up, down): 0.514E-02 0.000E+00
total cpu time spent up to now is 3.22 secs
total energy = -43.10905487 Ry
Harris-Foulkes estimate = -43.10927406 Ry
estimated scf accuracy < 0.00041909 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.19E-06, avg # of iterations = 2.0
negative rho (up, down): 0.510E-02 0.000E+00
total cpu time spent up to now is 3.38 secs
total energy = -43.10913404 Ry
Harris-Foulkes estimate = -43.10914833 Ry
estimated scf accuracy < 0.00002845 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.84E-07, avg # of iterations = 3.0
negative rho (up, down): 0.508E-02 0.000E+00
total cpu time spent up to now is 3.55 secs
total energy = -43.10913342 Ry
Harris-Foulkes estimate = -43.10916841 Ry
estimated scf accuracy < 0.00010751 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.84E-07, avg # of iterations = 4.0
negative rho (up, down): 0.509E-02 0.000E+00
total cpu time spent up to now is 3.72 secs
total energy = -43.10914479 Ry
Harris-Foulkes estimate = -43.10914595 Ry
estimated scf accuracy < 0.00000267 Ry
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-08, avg # of iterations = 3.0
negative rho (up, down): 0.509E-02 0.000E+00
87 2.000000 -2.000000 -2.000000 0.113676E-02 -0.381510E-03
88 2.000000 -2.000000 2.000000 0.113676E-02 -0.381510E-03
89 2.000000 2.000000 -2.000000 0.113676E-02 -0.381510E-03
90 2.000000 2.000000 2.000000 0.113676E-02 -0.381510E-03
total cpu time spent up to now is 3.86 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.6479 -13.3858 -11.2897 -11.2897 -8.4020
! total energy = -43.10914536 Ry
Harris-Foulkes estimate = -43.10914552 Ry
estimated scf accuracy < 0.00000020 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.04653943 0.00000000 0.00000000
atom 2 type 1 force = 0.04653943 0.00000000 0.00000000
Total force = 0.046539 Total SCF correction = 0.000460
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 1.00000000
ATOMIC_POSITIONS (bohr)
C 2.055174365 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.004009
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004030
negative rho (up, down): 0.510E-02 0.000E+00
total cpu time spent up to now is 4.13 secs
per-process dynamical memory: 17.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 0.540E-02 0.000E+00
total cpu time spent up to now is 4.31 secs
total energy = -43.09905721 Ry
Harris-Foulkes estimate = -43.10284983 Ry
estimated scf accuracy < 0.00650816 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.51E-05, avg # of iterations = 2.0
negative rho (up, down): 0.527E-02 0.000E+00
total cpu time spent up to now is 4.47 secs
total energy = -43.10038735 Ry
Harris-Foulkes estimate = -43.10062186 Ry
estimated scf accuracy < 0.00047755 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.78E-06, avg # of iterations = 2.0
negative rho (up, down): 0.523E-02 0.000E+00
total cpu time spent up to now is 4.63 secs
total energy = -43.10047086 Ry
Harris-Foulkes estimate = -43.10050882 Ry
estimated scf accuracy < 0.00006635 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.64E-07, avg # of iterations = 3.0
negative rho (up, down): 0.520E-02 0.000E+00
total cpu time spent up to now is 4.79 secs
total energy = -43.10048199 Ry
Harris-Foulkes estimate = -43.10050657 Ry
estimated scf accuracy < 0.00005786 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.79E-07, avg # of iterations = 2.0
negative rho (up, down): 0.521E-02 0.000E+00
87 2.000000 -2.000000 -2.000000 0.118956E-02 -0.433264E-03
88 2.000000 -2.000000 2.000000 0.118956E-02 -0.433264E-03
89 2.000000 2.000000 -2.000000 0.118956E-02 -0.433264E-03
90 2.000000 2.000000 2.000000 0.118956E-02 -0.433264E-03
total cpu time spent up to now is 4.93 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-29.5190 -13.3827 -11.8181 -11.8181 -8.2739
! total energy = -43.10049206 Ry
Harris-Foulkes estimate = -43.10049215 Ry
estimated scf accuracy < 0.00000028 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.22828756 0.00000000 0.00000000
atom 2 type 1 force = -0.22828756 0.00000000 0.00000000
Total force = 0.228288 Total SCF correction = 0.000209
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = -1.00000000
ATOMIC_POSITIONS (bohr)
C 2.111233714 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.004030
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004018
negative rho (up, down): 0.522E-02 0.000E+00
total cpu time spent up to now is 5.20 secs
per-process dynamical memory: 17.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 0.504E-02 0.000E+00
total cpu time spent up to now is 5.37 secs
total energy = -43.10822212 Ry
Harris-Foulkes estimate = -43.10938537 Ry
estimated scf accuracy < 0.00196755 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-05, avg # of iterations = 2.0
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 5.54 secs
total energy = -43.10863239 Ry
Harris-Foulkes estimate = -43.10870883 Ry
estimated scf accuracy < 0.00014840 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.48E-06, avg # of iterations = 2.0
negative rho (up, down): 0.513E-02 0.000E+00
total cpu time spent up to now is 5.69 secs
total energy = -43.10865792 Ry
Harris-Foulkes estimate = -43.10867108 Ry
estimated scf accuracy < 0.00002262 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.26E-07, avg # of iterations = 3.0
negative rho (up, down): 0.515E-02 0.000E+00
total cpu time spent up to now is 5.85 secs
total energy = -43.10866233 Ry
Harris-Foulkes estimate = -43.10866946 Ry
estimated scf accuracy < 0.00001698 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-07, avg # of iterations = 2.0
negative rho (up, down): 0.514E-02 0.000E+00
87 2.000000 -2.000000 -2.000000 0.116068E-02 -0.406102E-03
88 2.000000 -2.000000 2.000000 0.116068E-02 -0.406102E-03
89 2.000000 2.000000 -2.000000 0.116068E-02 -0.406102E-03
90 2.000000 2.000000 2.000000 0.116068E-02 -0.406102E-03
total cpu time spent up to now is 5.99 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-29.0542 -13.3799 -11.5317 -11.5317 -8.3448
! total energy = -43.10866731 Ry
Harris-Foulkes estimate = -43.10866542 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.06978549 0.00000000 0.00000000
atom 2 type 1 force = -0.06978549 0.00000000 0.00000000
Total force = 0.069785 Total SCF correction = 0.000010
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 1.00000000
ATOMIC_POSITIONS (bohr)
C 2.178125049 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.004018
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004006
negative rho (up, down): 0.514E-02 0.000E+00
total cpu time spent up to now is 6.26 secs
per-process dynamical memory: 17.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 0.496E-02 0.000E+00
total cpu time spent up to now is 6.43 secs
total energy = -43.10751887 Ry
Harris-Foulkes estimate = -43.10890631 Ry
estimated scf accuracy < 0.00241075 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-05, avg # of iterations = 2.0
negative rho (up, down): 0.504E-02 0.000E+00
total cpu time spent up to now is 6.59 secs
total energy = -43.10802356 Ry
Harris-Foulkes estimate = -43.10813467 Ry
estimated scf accuracy < 0.00021915 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.19E-06, avg # of iterations = 2.0
negative rho (up, down): 0.508E-02 0.000E+00
total cpu time spent up to now is 6.75 secs
total energy = -43.10806423 Ry
Harris-Foulkes estimate = -43.10807282 Ry
estimated scf accuracy < 0.00001682 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-07, avg # of iterations = 4.0
negative rho (up, down): 0.509E-02 0.000E+00
total cpu time spent up to now is 6.92 secs
total energy = -43.10806347 Ry
Harris-Foulkes estimate = -43.10808187 Ry
estimated scf accuracy < 0.00005238 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-07, avg # of iterations = 3.0
negative rho (up, down): 0.508E-02 0.000E+00
87 2.000000 -2.000000 -2.000000 0.112912E-02 -0.373121E-03
88 2.000000 -2.000000 2.000000 0.112912E-02 -0.373121E-03
89 2.000000 2.000000 -2.000000 0.112912E-02 -0.373121E-03
90 2.000000 2.000000 2.000000 0.112912E-02 -0.373121E-03
total cpu time spent up to now is 7.06 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.5132 -13.3877 -11.2100 -11.2100 -8.4210
! total energy = -43.10807059 Ry
Harris-Foulkes estimate = -43.10807080 Ry
estimated scf accuracy < 0.00000032 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.08091770 0.00000000 0.00000000
atom 2 type 1 force = 0.08091770 0.00000000 0.00000000
Total force = 0.080918 Total SCF correction = 0.000597
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = -1.00000000
ATOMIC_POSITIONS (bohr)
C 2.142613190 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.004006
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004012
negative rho (up, down): 0.508E-02 0.000E+00
total cpu time spent up to now is 7.33 secs
per-process dynamical memory: 17.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.517E-02 0.000E+00
total cpu time spent up to now is 7.50 secs
total energy = -43.10948163 Ry
Harris-Foulkes estimate = -43.10987498 Ry
estimated scf accuracy < 0.00067938 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.79E-06, avg # of iterations = 2.0
negative rho (up, down): 0.513E-02 0.000E+00
total cpu time spent up to now is 7.66 secs
total energy = -43.10962395 Ry
Harris-Foulkes estimate = -43.10966245 Ry
estimated scf accuracy < 0.00007370 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.37E-07, avg # of iterations = 2.0
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 7.82 secs
total energy = -43.10963842 Ry
Harris-Foulkes estimate = -43.10964027 Ry
estimated scf accuracy < 0.00000414 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.14E-08, avg # of iterations = 3.0
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 7.98 secs
total energy = -43.10963864 Ry
Harris-Foulkes estimate = -43.10964413 Ry
estimated scf accuracy < 0.00001792 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.14E-08, avg # of iterations = 3.0
negative rho (up, down): 0.511E-02 0.000E+00
87 2.000000 -2.000000 -2.000000 0.114499E-02 -0.390929E-03
88 2.000000 -2.000000 2.000000 0.114499E-02 -0.390929E-03
89 2.000000 2.000000 -2.000000 0.114499E-02 -0.390929E-03
90 2.000000 2.000000 2.000000 0.114499E-02 -0.390929E-03
total cpu time spent up to now is 8.13 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.7969 -13.3812 -11.3774 -11.3774 -8.3827
! total energy = -43.10963943 Ry
Harris-Foulkes estimate = -43.10964043 Ry
estimated scf accuracy < 0.00000090 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00603146 0.00000000 0.00000000
atom 2 type 1 force = 0.00603146 0.00000000 0.00000000
Total force = 0.006031 Total SCF correction = 0.001066
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 1.00000000
ATOMIC_POSITIONS (bohr)
C 2.105846100 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
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004019
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 8.39 secs
per-process dynamical memory: 17.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.522E-02 0.000E+00
total cpu time spent up to now is 8.56 secs
total energy = -43.10809218 Ry
Harris-Foulkes estimate = -43.10852358 Ry
estimated scf accuracy < 0.00074705 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.47E-06, avg # of iterations = 2.0
negative rho (up, down): 0.517E-02 0.000E+00
total cpu time spent up to now is 8.72 secs
total energy = -43.10824344 Ry
Harris-Foulkes estimate = -43.10826893 Ry
estimated scf accuracy < 0.00005367 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.37E-07, avg # of iterations = 2.0
negative rho (up, down): 0.516E-02 0.000E+00
total cpu time spent up to now is 8.88 secs
total energy = -43.10825206 Ry
Harris-Foulkes estimate = -43.10825953 Ry
estimated scf accuracy < 0.00001349 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-07, avg # of iterations = 3.0
negative rho (up, down): 0.515E-02 0.000E+00
total cpu time spent up to now is 9.04 secs
total energy = -43.10825541 Ry
Harris-Foulkes estimate = -43.10825706 Ry
estimated scf accuracy < 0.00000420 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.20E-08, avg # of iterations = 2.0
negative rho (up, down): 0.515E-02 0.000E+00
87 2.000000 -2.000000 -2.000000 0.116328E-02 -0.408852E-03
88 2.000000 -2.000000 2.000000 0.116328E-02 -0.408852E-03
89 2.000000 2.000000 -2.000000 0.116328E-02 -0.408852E-03
90 2.000000 2.000000 2.000000 0.116328E-02 -0.408852E-03
total cpu time spent up to now is 9.18 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-29.0988 -13.3808 -11.5592 -11.5592 -8.3372
! total energy = -43.10825610 Ry
Harris-Foulkes estimate = -43.10825612 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.08340432 0.00000000 0.00000000
atom 2 type 1 force = -0.08340432 0.00000000 0.00000000
Total force = 0.083404 Total SCF correction = 0.000090
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = -1.00000000
ATOMIC_POSITIONS (bohr)
C 2.123203706 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.004019
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004016
negative rho (up, down): 0.515E-02 0.000E+00
total cpu time spent up to now is 9.45 secs
per-process dynamical memory: 17.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.510E-02 0.000E+00
total cpu time spent up to now is 9.62 secs
total energy = -43.10927608 Ry
Harris-Foulkes estimate = -43.10938121 Ry
estimated scf accuracy < 0.00017936 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-06, avg # of iterations = 2.0
negative rho (up, down): 0.512E-02 0.000E+00
total cpu time spent up to now is 9.77 secs
total energy = -43.10931438 Ry
Harris-Foulkes estimate = -43.10932257 Ry
estimated scf accuracy < 0.00001594 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-07, avg # of iterations = 2.0
negative rho (up, down): 0.513E-02 0.000E+00
total cpu time spent up to now is 9.93 secs
total energy = -43.10931730 Ry
Harris-Foulkes estimate = -43.10931811 Ry
estimated scf accuracy < 0.00000146 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.46E-08, avg # of iterations = 3.0
negative rho (up, down): 0.513E-02 0.000E+00
total cpu time spent up to now is 10.10 secs
total energy = -43.10931731 Ry
Harris-Foulkes estimate = -43.10931857 Ry
estimated scf accuracy < 0.00000333 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.46E-08, avg # of iterations = 3.0
negative rho (up, down): 0.513E-02 0.000E+00
87 2.000000 -2.000000 -2.000000 0.115476E-02 -0.400327E-03
88 2.000000 -2.000000 2.000000 0.115476E-02 -0.400327E-03
89 2.000000 2.000000 -2.000000 0.115476E-02 -0.400327E-03
90 2.000000 2.000000 2.000000 0.115476E-02 -0.400327E-03
total cpu time spent up to now is 10.24 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.9567 -13.3815 -11.4733 -11.4733 -8.3584
! total energy = -43.10931784 Ry
Harris-Foulkes estimate = -43.10931784 Ry
estimated scf accuracy < 9.7E-09 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.03989175 0.00000000 0.00000000
atom 2 type 1 force = -0.03989175 0.00000000 0.00000000
Total force = 0.039892 Total SCF correction = 0.000077
Entering Dynamics: iteration = 8
<vel(dt)|acc(dt)> = 1.00000000
ATOMIC_POSITIONS (bohr)
C 2.147545052 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.004016
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004011
negative rho (up, down): 0.513E-02 0.000E+00
total cpu time spent up to now is 10.51 secs
per-process dynamical memory: 17.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.506E-02 0.000E+00
total cpu time spent up to now is 10.68 secs
total energy = -43.10950794 Ry
Harris-Foulkes estimate = -43.10969842 Ry
estimated scf accuracy < 0.00032978 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.30E-06, avg # of iterations = 2.0
negative rho (up, down): 0.509E-02 0.000E+00
total cpu time spent up to now is 10.84 secs
total energy = -43.10957690 Ry
Harris-Foulkes estimate = -43.10959292 Ry
estimated scf accuracy < 0.00002954 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.95E-07, avg # of iterations = 2.0
negative rho (up, down): 0.510E-02 0.000E+00
total cpu time spent up to now is 11.00 secs
total energy = -43.10958229 Ry
Harris-Foulkes estimate = -43.10958382 Ry
estimated scf accuracy < 0.00000276 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.76E-08, avg # of iterations = 3.0
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 11.16 secs
total energy = -43.10958230 Ry
Harris-Foulkes estimate = -43.10958479 Ry
estimated scf accuracy < 0.00000666 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.76E-08, avg # of iterations = 3.0
negative rho (up, down): 0.511E-02 0.000E+00
87 2.000000 -2.000000 -2.000000 0.114307E-02 -0.388367E-03
88 2.000000 -2.000000 2.000000 0.114307E-02 -0.388367E-03
89 2.000000 2.000000 -2.000000 0.114307E-02 -0.388367E-03
90 2.000000 2.000000 2.000000 0.114307E-02 -0.388367E-03
total cpu time spent up to now is 11.30 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.7587 -13.3835 -11.3550 -11.3550 -8.3869
! total energy = -43.10958333 Ry
Harris-Foulkes estimate = -43.10958334 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.01674798 0.00000000 0.00000000
atom 2 type 1 force = 0.01674798 0.00000000 0.00000000
Total force = 0.016748 Total SCF correction = 0.000103
Entering Dynamics: iteration = 9
<vel(dt)|acc(dt)> = -1.00000000
ATOMIC_POSITIONS (bohr)
C 2.144386299 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.004011
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004012
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 11.57 secs
per-process dynamical memory: 17.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.47E-08, avg # of iterations = 1.0
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 11.80 secs
total energy = -43.10962509 Ry
Harris-Foulkes estimate = -43.10962833 Ry
estimated scf accuracy < 0.00000556 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.56E-08, avg # of iterations = 2.0
negative rho (up, down): 0.511E-02 0.000E+00
87 2.000000 -2.000000 -2.000000 0.114461E-02 -0.389807E-03
88 2.000000 -2.000000 2.000000 0.114461E-02 -0.389807E-03
89 2.000000 2.000000 -2.000000 0.114461E-02 -0.389807E-03
90 2.000000 2.000000 2.000000 0.114461E-02 -0.389807E-03
total cpu time spent up to now is 11.95 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.7820 -13.3825 -11.3684 -11.3684 -8.3789
! total energy = -43.10962617 Ry
Harris-Foulkes estimate = -43.10962663 Ry
estimated scf accuracy < 0.00000067 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00959273 0.00000000 0.00000000
atom 2 type 1 force = 0.00959273 0.00000000 0.00000000
Total force = 0.009593 Total SCF correction = 0.000214
Entering Dynamics: iteration = 10
<vel(dt)|acc(dt)> = 1.00000000
ATOMIC_POSITIONS (bohr)
C 2.139369045 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
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004013
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 12.21 secs
per-process dynamical memory: 17.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 0.512E-02 0.000E+00
total cpu time spent up to now is 12.38 secs
total energy = -43.10964264 Ry
Harris-Foulkes estimate = -43.10965352 Ry
estimated scf accuracy < 0.00001772 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-07, avg # of iterations = 2.0
negative rho (up, down): 0.512E-02 0.000E+00
total cpu time spent up to now is 12.54 secs
total energy = -43.10964656 Ry
Harris-Foulkes estimate = -43.10964757 Ry
estimated scf accuracy < 0.00000186 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 2.0
negative rho (up, down): 0.511E-02 0.000E+00
87 2.000000 -2.000000 -2.000000 0.114700E-02 -0.392390E-03
88 2.000000 -2.000000 2.000000 0.114700E-02 -0.392390E-03
89 2.000000 2.000000 -2.000000 0.114700E-02 -0.392390E-03
90 2.000000 2.000000 2.000000 0.114700E-02 -0.392390E-03
total cpu time spent up to now is 12.68 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.8256 -13.3829 -11.3947 -11.3947 -8.3776
! total energy = -43.10964695 Ry
Harris-Foulkes estimate = -43.10964698 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00178439 0.00000000 0.00000000
atom 2 type 1 force = -0.00178439 0.00000000 0.00000000
Total force = 0.001784 Total SCF correction = 0.000235
Entering Dynamics: iteration = 11
<vel(dt)|acc(dt)> = -1.00000000
ATOMIC_POSITIONS (bohr)
C 2.139714390 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
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004013
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 12.94 secs
per-process dynamical memory: 17.9 Mb
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
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.50E-09, avg # of iterations = 1.0
negative rho (up, down): 0.511E-02 0.000E+00
87 2.000000 -2.000000 -2.000000 0.114655E-02 -0.392245E-03
88 2.000000 -2.000000 2.000000 0.114655E-02 -0.392245E-03
89 2.000000 2.000000 -2.000000 0.114655E-02 -0.392245E-03
90 2.000000 2.000000 2.000000 0.114655E-02 -0.392245E-03
total cpu time spent up to now is 13.16 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.8188 -13.3802 -11.3905 -11.3905 -8.3775
! total energy = -43.10964719 Ry
Harris-Foulkes estimate = -43.10964750 Ry
estimated scf accuracy < 0.00000037 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00078109 0.00000000 0.00000000
atom 2 type 1 force = -0.00078109 0.00000000 0.00000000
Total force = 0.000781 Total SCF correction = 0.000685
Damped Dynamics: convergence achieved in 12 steps
End of damped dynamics calculation
Final energy = -43.1096471921 Ry
new unit-cell volume = 1728.00000 a.u.^3 ( 256.06318 Ang^3 )
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 2.139714390 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
PWSCF : 13.31s CPU time, 14.11s wall time
init_run : 0.94s CPU
electrons : 9.25s CPU ( 12 calls, 0.771 s avg)
update_pot : 0.75s CPU ( 11 calls, 0.068 s avg)
forces : 0.98s CPU ( 12 calls, 0.082 s avg)
Called by init_run:
wfcinit : 0.01s CPU
potinit : 0.04s CPU
Called by electrons:
c_bands : 1.62s CPU ( 59 calls, 0.027 s avg)
sum_band : 3.32s CPU ( 59 calls, 0.056 s avg)
v_of_rho : 1.13s CPU ( 69 calls, 0.016 s avg)
newd : 2.48s CPU ( 69 calls, 0.036 s avg)
mix_rho : 0.45s CPU ( 59 calls, 0.008 s avg)
Called by c_bands:
init_us_2 : 0.11s CPU ( 119 calls, 0.001 s avg)
regterg : 1.50s CPU ( 59 calls, 0.025 s avg)
Called by *egterg:
h_psi : 1.29s CPU ( 220 calls, 0.006 s avg)
s_psi : 0.02s CPU ( 220 calls, 0.000 s avg)
g_psi : 0.05s CPU ( 160 calls, 0.000 s avg)
rdiaghg : 0.02s CPU ( 206 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.02s CPU ( 220 calls, 0.000 s avg)
General routines
calbec : 0.06s CPU ( 327 calls, 0.000 s avg)
cft3 : 1.47s CPU ( 557 calls, 0.003 s avg)
cft3s : 1.34s CPU ( 1451 calls, 0.001 s avg)
interpolate : 0.69s CPU ( 128 calls, 0.005 s avg)
davcio : 0.00s CPU ( 57 calls, 0.000 s avg)
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