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quantum-espresso/examples/example35/reference/o2.scf.out

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Added an example of the use of the phonon code on the o2 molecule which is treated as an insulator with fixed total magnetization per cell or as an insulator with noncollinear magnetization. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7426 c92efa57-630b-4861-b058-cf58834340f0
2011-01-21 00:14:59 +08:00
Program PWSCF v.> 4.2 starts on 20Jan2011 at 16:41:52
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 1 processors
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Stick Mesh
----------
nst = 3985, nstw = 357, nsts = 1433
n.st n.stw n.sts n.g n.gw n.gs
min 3985 357 1433 189047 5041 40651
max 3985 357 1433 189047 5041 40651
3985 357 1433 189047 5041 40651
bravais-lattice index = 1
lattice parameter (a_0) = 10.0000 a.u.
unit-cell volume = 1000.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 12.00 (up: 7.00, down: 5.00)
number of Kohn-Sham states= 7
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 500.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
EXX-fraction = 0.00
nstep = 50
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
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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 15.99940 O ( 1.00)
Starting magnetic structure
atomic species magnetization
O 0.500
16 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( -0.1156000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.1156000 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 = 1266.5148 ( 189047 G-vectors) FFT grid: ( 72, 72, 72)
G cutoff = 455.9453 ( 40651 G-vectors) smooth grid: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.54 Mb ( 5041, 7)
NL pseudopotentials 1.23 Mb ( 5041, 16)
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
Each G-vector array 1.44 Mb ( 189047)
G-vector shells 0.01 Mb ( 1058)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.15 Mb ( 5041, 28)
Each subspace H/S matrix 0.01 Mb ( 28, 28)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 7)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Initial potential from superposition of free atoms
starting charge 12.00000, renormalised to 12.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 2.83 secs
per-process dynamical memory: 97.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 5.94 secs
total energy = -63.43888905 Ry
Harris-Foulkes estimate = -63.26689034 Ry
estimated scf accuracy < 0.19727261 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.10 Bohr mag/cell
iteration # 2 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.64E-03, avg # of iterations = 1.0
negative rho (up, down): 0.336E-06 0.000E+00
total cpu time spent up to now is 8.84 secs
total energy = -63.51000466 Ry
Harris-Foulkes estimate = -63.44589814 Ry
estimated scf accuracy < 0.04558018 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 3 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.80E-04, avg # of iterations = 1.5
negative rho (up, down): 0.750E-07 0.000E+00
total cpu time spent up to now is 11.79 secs
total energy = -63.51446295 Ry
Harris-Foulkes estimate = -63.51355569 Ry
estimated scf accuracy < 0.00157445 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 4 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.31E-05, avg # of iterations = 2.0
total cpu time spent up to now is 14.84 secs
total energy = -63.51473149 Ry
Harris-Foulkes estimate = -63.51469101 Ry
estimated scf accuracy < 0.00003452 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 5 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.88E-07, avg # of iterations = 2.0
total cpu time spent up to now is 17.79 secs
total energy = -63.51475110 Ry
Harris-Foulkes estimate = -63.51473917 Ry
estimated scf accuracy < 0.00000527 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 6 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 4.39E-08, avg # of iterations = 2.5
total cpu time spent up to now is 20.79 secs
total energy = -63.51475378 Ry
Harris-Foulkes estimate = -63.51475357 Ry
estimated scf accuracy < 0.00000080 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 7 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.82 secs
total energy = -63.51475398 Ry
Harris-Foulkes estimate = -63.51475396 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 8 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.63E-10, avg # of iterations = 2.0
total cpu time spent up to now is 26.94 secs
total energy = -63.51475399 Ry
Harris-Foulkes estimate = -63.51475398 Ry
estimated scf accuracy < 1.3E-09 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 9 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.06E-11, avg # of iterations = 2.0
total cpu time spent up to now is 29.94 secs
total energy = -63.51475398 Ry
Harris-Foulkes estimate = -63.51475399 Ry
estimated scf accuracy < 3.8E-11 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 10 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.16E-13, avg # of iterations = 2.5
total cpu time spent up to now is 33.38 secs
total energy = -63.51475399 Ry
Harris-Foulkes estimate = -63.51475398 Ry
estimated scf accuracy < 7.5E-12 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 11 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.24E-14, avg # of iterations = 2.5
total cpu time spent up to now is 35.94 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
-31.5716 -19.3049 -12.2028 -12.1841 -12.1841 -5.7132 -5.7132
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
-30.2895 -17.4284 -11.3230 -10.1968 -10.1968 -3.2358 -3.2358
! total energy = -63.51475399 Ry
Harris-Foulkes estimate = -63.51475399 Ry
estimated scf accuracy < 1.4E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -86.65879408 Ry
hartree contribution = 45.62120411 Ry
xc contribution = -13.63277695 Ry
ewald contribution = -8.84438707 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
convergence has been achieved in 11 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.04266880 0.00000000 0.00000000
atom 2 type 1 force = 0.04266880 0.00000000 0.00000000
Total force = 0.060343 Total SCF correction = 0.000000
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -63.5147539851 Ry
new trust radius = 0.0426687973 bohr
new conv_thr = 1.0E-12 Ry
ATOMIC_POSITIONS (bohr)
O -1.198668797 0.000000000 0.000000000
O 1.198668797 0.000000000 0.000000000
Writing output data file o2_mol.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 39.74 secs
per-process dynamical memory: 99.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.770E-06 0.497E-06
total cpu time spent up to now is 43.02 secs
total energy = -63.51273207 Ry
Harris-Foulkes estimate = -63.51324128 Ry
estimated scf accuracy < 0.00151569 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 2 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.26E-05, avg # of iterations = 2.0
negative rho (up, down): 0.290E-06 0.152E-06
total cpu time spent up to now is 45.99 secs
total energy = -63.51300728 Ry
Harris-Foulkes estimate = -63.51295247 Ry
estimated scf accuracy < 0.00009468 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 3 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.89E-07, avg # of iterations = 1.5
negative rho (up, down): 0.529E-05 0.383E-05
total cpu time spent up to now is 48.92 secs
total energy = -63.51303419 Ry
Harris-Foulkes estimate = -63.51301441 Ry
estimated scf accuracy < 0.00001958 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 4 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.63E-07, avg # of iterations = 2.0
negative rho (up, down): 0.112E-05 0.651E-06
total cpu time spent up to now is 51.87 secs
total energy = -63.51303753 Ry
Harris-Foulkes estimate = -63.51303777 Ry
estimated scf accuracy < 0.00000091 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 5 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.59E-09, avg # of iterations = 2.5
negative rho (up, down): 0.247E-06 0.101E-06
total cpu time spent up to now is 54.84 secs
total energy = -63.51303763 Ry
Harris-Foulkes estimate = -63.51303765 Ry
estimated scf accuracy < 0.00000018 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 6 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.47E-09, avg # of iterations = 2.5
negative rho (up, down): 0.114E-07 0.256E-08
total cpu time spent up to now is 57.80 secs
total energy = -63.51303772 Ry
Harris-Foulkes estimate = -63.51303769 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 7 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.75E-10, avg # of iterations = 2.0
total cpu time spent up to now is 60.81 secs
total energy = -63.51303776 Ry
Harris-Foulkes estimate = -63.51303773 Ry
estimated scf accuracy < 1.4E-09 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 8 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.21E-11, avg # of iterations = 2.0
total cpu time spent up to now is 63.79 secs
total energy = -63.51303776 Ry
Harris-Foulkes estimate = -63.51303776 Ry
estimated scf accuracy < 1.1E-10 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 9 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 9.55E-13, avg # of iterations = 2.5
total cpu time spent up to now is 66.79 secs
total energy = -63.51303776 Ry
Harris-Foulkes estimate = -63.51303776 Ry
estimated scf accuracy < 1.7E-12 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 10 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.41E-14, avg # of iterations = 3.0
total cpu time spent up to now is 69.26 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
-30.6583 -19.6810 -12.1000 -11.8077 -11.8077 -6.0410 -6.0410
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
-29.3444 -17.7993 -11.2520 -9.8188 -9.8188 -3.5768 -3.5768
! total energy = -63.51303776 Ry
Harris-Foulkes estimate = -63.51303776 Ry
estimated scf accuracy < 1.0E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -84.78835368 Ry
hartree contribution = 44.71422996 Ry
xc contribution = -13.55677343 Ry
ewald contribution = -9.88214061 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
convergence has been achieved in 10 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.07590876 0.00000000 0.00000000
atom 2 type 1 force = -0.07590876 0.00000000 0.00000000
Total force = 0.107351 Total SCF correction = 0.000001
number of scf cycles = 2
number of bfgs steps = 1
energy old = -63.5147539851 Ry
energy new = -63.5130377588 Ry
CASE: energy _new > energy _old
new trust radius = 0.0145000915 bohr
new conv_thr = 1.0E-12 Ry
ATOMIC_POSITIONS (bohr)
O -1.170500091 0.000000000 0.000000000
O 1.170500091 0.000000000 0.000000000
Writing output data file o2_mol.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 72.49 secs
per-process dynamical memory: 99.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.290E-06 0.149E-06
total cpu time spent up to now is 75.93 secs
total energy = -63.51519759 Ry
Harris-Foulkes estimate = -63.51540062 Ry
estimated scf accuracy < 0.00063746 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 2 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.31E-06, avg # of iterations = 2.0
negative rho (up, down): 0.125E-06 0.380E-07
total cpu time spent up to now is 79.01 secs
total energy = -63.51531147 Ry
Harris-Foulkes estimate = -63.51528706 Ry
estimated scf accuracy < 0.00004094 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 3 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.41E-07, avg # of iterations = 2.0
negative rho (up, down): 0.214E-05 0.134E-05
total cpu time spent up to now is 82.11 secs
total energy = -63.51532334 Ry
Harris-Foulkes estimate = -63.51531455 Ry
estimated scf accuracy < 0.00000815 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 4 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.79E-08, avg # of iterations = 2.0
negative rho (up, down): 0.420E-06 0.210E-06
total cpu time spent up to now is 86.29 secs
total energy = -63.51532446 Ry
Harris-Foulkes estimate = -63.51532460 Ry
estimated scf accuracy < 0.00000030 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 5 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.49E-09, avg # of iterations = 2.5
negative rho (up, down): 0.636E-07 0.149E-07
total cpu time spent up to now is 90.29 secs
total energy = -63.51532452 Ry
Harris-Foulkes estimate = -63.51532453 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 6 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.10E-10, avg # of iterations = 2.5
total cpu time spent up to now is 94.54 secs
total energy = -63.51532463 Ry
Harris-Foulkes estimate = -63.51532453 Ry
estimated scf accuracy < 5.5E-09 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 7 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 4.55E-11, avg # of iterations = 2.5
total cpu time spent up to now is 97.72 secs
total energy = -63.51532465 Ry
Harris-Foulkes estimate = -63.51532464 Ry
estimated scf accuracy < 7.6E-11 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 8 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.33E-13, avg # of iterations = 2.5
total cpu time spent up to now is 100.73 secs
total energy = -63.51532466 Ry
Harris-Foulkes estimate = -63.51532465 Ry
estimated scf accuracy < 7.8E-12 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 9 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.50E-14, avg # of iterations = 2.5
total cpu time spent up to now is 103.20 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
-31.2506 -19.4343 -12.1681 -12.0509 -12.0509 -5.8286 -5.8286
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
-29.9577 -17.5559 -11.2993 -10.0631 -10.0631 -3.3554 -3.3554
! total energy = -63.51532465 Ry
Harris-Foulkes estimate = -63.51532466 Ry
estimated scf accuracy < 8.3E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = -86.00945398 Ry
hartree contribution = 45.30669371 Ry
xc contribution = -13.60608038 Ry
ewald contribution = -9.20648401 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00241624 0.00000000 0.00000000
atom 2 type 1 force = -0.00241624 0.00000000 0.00000000
Total force = 0.003417 Total SCF correction = 0.000001
number of scf cycles = 3
number of bfgs steps = 1
energy old = -63.5147539851 Ry
energy new = -63.5153246549 Ry
CASE: energy _new < energy _old
new trust radius = 0.0007771024 bohr
new conv_thr = 2.4E-13 Ry
ATOMIC_POSITIONS (bohr)
O -1.169722989 0.000000000 0.000000000
O 1.169722989 0.000000000 0.000000000
Writing output data file o2_mol.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 106.49 secs
per-process dynamical memory: 99.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta=0.50
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 = 4.45E-09, avg # of iterations = 1.0
total cpu time spent up to now is 110.64 secs
total energy = -63.51532653 Ry
Harris-Foulkes estimate = -63.51532671 Ry
estimated scf accuracy < 0.00000052 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 2 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 4.31E-09, avg # of iterations = 2.0
total cpu time spent up to now is 113.59 secs
total energy = -63.51532663 Ry
Harris-Foulkes estimate = -63.51532661 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 3 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.61E-10, avg # of iterations = 2.0
total cpu time spent up to now is 116.52 secs
total energy = -63.51532664 Ry
Harris-Foulkes estimate = -63.51532663 Ry
estimated scf accuracy < 6.3E-09 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 4 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.28E-11, avg # of iterations = 2.0
total cpu time spent up to now is 119.48 secs
total energy = -63.51532664 Ry
Harris-Foulkes estimate = -63.51532664 Ry
estimated scf accuracy < 2.0E-10 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 5 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.66E-12, avg # of iterations = 2.5
total cpu time spent up to now is 122.59 secs
total energy = -63.51532664 Ry
Harris-Foulkes estimate = -63.51532664 Ry
estimated scf accuracy < 1.7E-11 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 6 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.38E-13, avg # of iterations = 2.0
total cpu time spent up to now is 125.53 secs
total energy = -63.51532664 Ry
Harris-Foulkes estimate = -63.51532664 Ry
estimated scf accuracy < 3.2E-12 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 7 ecut= 45.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.68E-14, avg # of iterations = 2.5
total cpu time spent up to now is 128.01 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
-31.2675 -19.4274 -12.1700 -12.0579 -12.0579 -5.8225 -5.8225
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
-29.9752 -17.5491 -11.3005 -10.0701 -10.0701 -3.3491 -3.3491
! total energy = -63.51532664 Ry
Harris-Foulkes estimate = -63.51532664 Ry
estimated scf accuracy < 3.8E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = -86.04389045 Ry
hartree contribution = 45.32338225 Ry
xc contribution = -13.60748803 Ry
ewald contribution = -9.18733040 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00013447 0.00000000 0.00000000
atom 2 type 1 force = -0.00013447 0.00000000 0.00000000
Total force = 0.000190 Total SCF correction = 0.000000
bfgs converged in 4 scf cycles and 2 bfgs steps
(criteria: energy < 0.10E-03, force < 0.10E-02)
End of BFGS Geometry Optimization
Final energy = -63.5153266394 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
O -1.169722989 0.000000000 0.000000000
O 1.169722989 0.000000000 0.000000000
End final coordinates
Writing output data file o2_mol.save
init_run : 1.64s CPU 2.76s WALL ( 1 calls)
electrons : 72.17s CPU 114.85s WALL ( 4 calls)
update_pot : 2.47s CPU 3.85s WALL ( 3 calls)
forces : 3.17s CPU 3.96s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.09s CPU 0.11s WALL ( 1 calls)
potinit : 0.73s CPU 1.46s WALL ( 1 calls)
Called by electrons:
c_bands : 9.23s CPU 10.13s WALL ( 38 calls)
sum_band : 19.85s CPU 28.90s WALL ( 38 calls)
v_of_rho : 29.29s CPU 45.93s WALL ( 41 calls)
newd : 11.90s CPU 18.97s WALL ( 41 calls)
mix_rho : 2.54s CPU 2.81s WALL ( 38 calls)
Called by c_bands:
init_us_2 : 0.18s CPU 0.19s WALL ( 162 calls)
cegterg : 8.94s CPU 9.61s WALL ( 76 calls)
Called by *egterg:
h_psi : 8.20s CPU 8.26s WALL ( 247 calls)
s_psi : 0.12s CPU 0.12s WALL ( 247 calls)
g_psi : 0.12s CPU 0.11s WALL ( 169 calls)
cdiaghg : 0.03s CPU 0.03s WALL ( 237 calls)
Called by h_psi:
add_vuspsi : 0.12s CPU 0.12s WALL ( 247 calls)
General routines
calbec : 0.22s CPU 0.21s WALL ( 331 calls)
fft : 15.95s CPU 18.80s WALL ( 1251 calls)
ffts : 0.45s CPU 0.60s WALL ( 158 calls)
fftw : 8.27s CPU 8.34s WALL ( 3426 calls)
interpolate : 2.79s CPU 3.62s WALL ( 158 calls)
davcio : 0.00s CPU 0.30s WALL ( 238 calls)
Parallel routines
PWSCF : 1m20.96s CPU 2m 9.49s WALL
This run was terminated on: 16:44: 1 20Jan2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=