Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28:37 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/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input 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 file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 996 358 88 47260 10162 1259 Max 997 359 90 47265 10165 1262 Sum 3985 1433 357 189047 40651 5041 bravais-lattice index = 1 lattice parameter (alat) = 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-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) 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 alat) 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/alat) 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: /home/pietro/espresso-svn/pseudo/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, found Cartesian axes site n. atom positions (alat 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= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 189047 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 40651 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 44.87Mb Estimated total allocated dynamical RAM > 179.48Mb Generating pointlists ... new r_m : 0.0954 (alat units) 0.9537 (a.u.) for type 1 Initial potential from superposition of free atoms starting charge 12.00000, renormalised to 12.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 36.7 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 3.1 secs total energy = -63.43793224 Ry Harris-Foulkes estimate = -63.26608788 Ry estimated scf accuracy < 0.19808128 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.09 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 1.5 negative rho (up, down): 3.189E-07 0.000E+00 total cpu time spent up to now is 4.3 secs total energy = -63.50990150 Ry Harris-Foulkes estimate = -63.44579484 Ry estimated scf accuracy < 0.04547587 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 = 3.79E-04, avg # of iterations = 1.5 negative rho (up, down): 7.213E-08 0.000E+00 total cpu time spent up to now is 5.4 secs total energy = -63.51447359 Ry Harris-Foulkes estimate = -63.51351472 Ry estimated scf accuracy < 0.00157629 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 6.5 secs total energy = -63.51473383 Ry Harris-Foulkes estimate = -63.51469589 Ry estimated scf accuracy < 0.00003211 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 = 2.68E-07, avg # of iterations = 2.0 total cpu time spent up to now is 7.7 secs total energy = -63.51475156 Ry Harris-Foulkes estimate = -63.51474048 Ry estimated scf accuracy < 0.00000443 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 = 3.70E-08, avg # of iterations = 2.5 total cpu time spent up to now is 8.8 secs total energy = -63.51475383 Ry Harris-Foulkes estimate = -63.51475350 Ry estimated scf accuracy < 0.00000049 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 = 4.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 10.1 secs total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475397 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 = 2.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475398 Ry estimated scf accuracy < 7.4E-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 = 6.20E-12, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9532 magn: 0.5770 constr: 0.0000 atom: 2 charge: 2.9532 magn: 0.5770 constr: 0.0000 total cpu time spent up to now is 12.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.5716 -19.3049 -12.2027 -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 highest occupied, lowest unoccupied level (ev): -5.7132 -3.2358 ! total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475399 Ry estimated scf accuracy < 4.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -86.65879254 Ry hartree contribution = 45.62120166 Ry xc contribution = -13.63277603 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 9 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.04267243 0.00000000 0.00000000 atom 2 type 1 force = 0.04267243 0.00000000 0.00000000 Total force = 0.060348 Total SCF correction = 0.000020 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -63.5147539846 Ry new trust radius = 0.0426724268 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (bohr) O -1.198672427 0.000000000 0.000000000 O 1.198672427 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 14.0 secs per-process dynamical memory: 71.3 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): 7.706E-07 4.972E-07 total cpu time spent up to now is 15.4 secs total energy = -63.51273147 Ry Harris-Foulkes estimate = -63.51324072 Ry estimated scf accuracy < 0.00151587 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): 2.897E-07 1.518E-07 total cpu time spent up to now is 16.7 secs total energy = -63.51300672 Ry Harris-Foulkes estimate = -63.51295190 Ry estimated scf accuracy < 0.00009470 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): 5.288E-06 3.826E-06 total cpu time spent up to now is 17.8 secs total energy = -63.51303364 Ry Harris-Foulkes estimate = -63.51301386 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): 1.116E-06 6.511E-07 total cpu time spent up to now is 19.1 secs total energy = -63.51303698 Ry Harris-Foulkes estimate = -63.51303722 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 = 7.60E-09, avg # of iterations = 2.5 negative rho (up, down): 2.474E-07 1.010E-07 total cpu time spent up to now is 20.3 secs total energy = -63.51303708 Ry Harris-Foulkes estimate = -63.51303710 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): 1.142E-08 2.559E-09 total cpu time spent up to now is 21.7 secs total energy = -63.51303717 Ry Harris-Foulkes estimate = -63.51303714 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 22.9 secs total energy = -63.51303721 Ry Harris-Foulkes estimate = -63.51303718 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 24.3 secs total energy = -63.51303721 Ry Harris-Foulkes estimate = -63.51303721 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 = 9.56E-13, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 2.9277 magn: 0.5748 constr: 0.0000 atom: 2 charge: 2.9277 magn: 0.5748 constr: 0.0000 total cpu time spent up to now is 25.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -30.6582 -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): -29.3443 -17.7994 -11.2520 -9.8187 -9.8187 -3.5768 -3.5768 highest occupied, lowest unoccupied level (ev): -6.0410 -3.5768 ! total energy = -63.51303721 Ry Harris-Foulkes estimate = -63.51303721 Ry estimated scf accuracy < 1.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -84.78819611 Ry hartree contribution = 44.71415099 Ry xc contribution = -13.55676670 Ry ewald contribution = -9.88222539 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 (Cartesian axes, Ry/au): atom 1 type 1 force = 0.07591825 0.00000000 0.00000000 atom 2 type 1 force = -0.07591825 0.00000000 0.00000000 Total force = 0.107365 Total SCF correction = 0.000005 number of scf cycles = 2 number of bfgs steps = 1 energy old = -63.5147539846 Ry energy new = -63.5130372076 Ry CASE: energy _new > energy _old new trust radius = 0.0145006247 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (bohr) O -1.170500625 0.000000000 0.000000000 O 1.170500625 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 27.2 secs per-process dynamical memory: 71.3 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): 2.903E-07 1.490E-07 total cpu time spent up to now is 28.5 secs total energy = -63.51519755 Ry Harris-Foulkes estimate = -63.51540064 Ry estimated scf accuracy < 0.00063761 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): 1.250E-07 3.806E-08 total cpu time spent up to now is 29.7 secs total energy = -63.51531146 Ry Harris-Foulkes estimate = -63.51528705 Ry estimated scf accuracy < 0.00004095 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): 2.145E-06 1.345E-06 total cpu time spent up to now is 30.9 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): 4.200E-07 2.102E-07 total cpu time spent up to now is 32.2 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): 6.358E-08 1.488E-08 total cpu time spent up to now is 33.5 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 34.9 secs total energy = -63.51532463 Ry Harris-Foulkes estimate = -63.51532452 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 Magnetic moment per site: atom: 1 charge: 2.9451 magn: 0.5764 constr: 0.0000 atom: 2 charge: 2.9451 magn: 0.5764 constr: 0.0000 total cpu time spent up to now is 36.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2506 -19.4343 -12.1682 -12.0510 -12.0510 -5.8286 -5.8286 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -29.9577 -17.5558 -11.2992 -10.0631 -10.0631 -3.3555 -3.3555 highest occupied, lowest unoccupied level (ev): -5.8286 -3.3555 ! total energy = -63.51532465 Ry Harris-Foulkes estimate = -63.51532463 Ry estimated scf accuracy < 7.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -86.00944852 Ry hartree contribution = 45.30670363 Ry xc contribution = -13.60608262 Ry ewald contribution = -9.20649715 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 (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00241288 0.00000000 0.00000000 atom 2 type 1 force = -0.00241288 0.00000000 0.00000000 Total force = 0.003412 Total SCF correction = 0.000029 number of scf cycles = 3 number of bfgs steps = 1 energy old = -63.5147539846 Ry energy new = -63.5153246518 Ry CASE: energy _new < energy _old new trust radius = 0.0007760467 bohr new conv_thr = 2.4E-12 Ry ATOMIC_POSITIONS (bohr) O -1.169724578 0.000000000 0.000000000 O 1.169724578 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 37.6 secs per-process dynamical memory: 71.3 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 = 4.41E-09, avg # of iterations = 1.0 total cpu time spent up to now is 39.2 secs total energy = -63.51532653 Ry Harris-Foulkes estimate = -63.51532670 Ry estimated scf accuracy < 0.00000051 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 = 4.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 40.4 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 41.8 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 = 5.27E-11, avg # of iterations = 2.0 total cpu time spent up to now is 43.0 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 = 1.67E-12, avg # of iterations = 2.5 total cpu time spent up to now is 44.2 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 1.6E-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 = 1.36E-13, avg # of iterations = 2.0 total cpu time spent up to now is 45.5 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 = 1.00E-13, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9455 magn: 0.5765 constr: 0.0000 atom: 2 charge: 2.9455 magn: 0.5765 constr: 0.0000 total cpu time spent up to now is 46.7 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): -29.9751 -17.5491 -11.3005 -10.0701 -10.0701 -3.3491 -3.3491 highest occupied, lowest unoccupied level (ev): -5.8225 -3.3491 ! total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.1E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -86.04381952 Ry hartree contribution = 45.32334751 Ry xc contribution = -13.60748504 Ry ewald contribution = -9.18736960 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 (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00013902 0.00000000 0.00000000 atom 2 type 1 force = -0.00013902 0.00000000 0.00000000 Total force = 0.000197 Total SCF correction = 0.000000 bfgs converged in 4 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -63.5153266389 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) O -1.169724578 0.000000000 0.000000000 O 1.169724578 0.000000000 0.000000000 End final coordinates Writing output data file o2_mol.save init_run : 0.96s CPU 1.68s WALL ( 1 calls) electrons : 22.71s CPU 40.33s WALL ( 4 calls) update_pot : 1.48s CPU 2.50s WALL ( 3 calls) forces : 0.88s CPU 1.48s WALL ( 4 calls) Called by init_run: wfcinit : 0.03s CPU 0.09s WALL ( 1 calls) potinit : 0.42s CPU 0.69s WALL ( 1 calls) Called by electrons: c_bands : 2.56s CPU 4.99s WALL ( 33 calls) sum_band : 5.38s CPU 9.24s WALL ( 33 calls) v_of_rho : 12.32s CPU 21.40s WALL ( 36 calls) newd : 2.72s CPU 4.86s WALL ( 36 calls) mix_rho : 0.71s CPU 1.33s WALL ( 33 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 142 calls) cegterg : 2.46s CPU 4.80s WALL ( 66 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 66 calls) addusdens : 3.69s CPU 6.02s WALL ( 33 calls) Called by *egterg: h_psi : 2.03s CPU 4.07s WALL ( 211 calls) s_psi : 0.10s CPU 0.08s WALL ( 211 calls) g_psi : 0.00s CPU 0.01s WALL ( 143 calls) cdiaghg : 0.04s CPU 0.03s WALL ( 201 calls) Called by h_psi: h_psi:pot : 2.03s CPU 4.06s WALL ( 211 calls) h_psi:calbec : 0.08s CPU 0.25s WALL ( 211 calls) vloc_psi : 1.89s CPU 3.73s WALL ( 211 calls) add_vuspsi : 0.06s CPU 0.09s WALL ( 211 calls) General routines calbec : 0.15s CPU 0.39s WALL ( 309 calls) fft : 5.28s CPU 13.07s WALL ( 1096 calls) ffts : 0.21s CPU 0.52s WALL ( 138 calls) fftw : 2.03s CPU 4.15s WALL ( 2946 calls) interpolate : 0.78s CPU 1.52s WALL ( 138 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 4.36s CPU 13.78s WALL ( 4180 calls) PWSCF : 26.78s CPU 47.18s WALL This run was terminated on: 16:29:24 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=