Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:31: 4 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 Fixed quantization axis for GGA: 0.000000 0.000000 1.000000 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 number of Kohn-Sham states= 12 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 Noncollinear calculation without spin-orbit 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) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.0000000 -0.1156000 ) 2 O tau( 2) = ( 0.0000000 0.0000000 0.1156000 ) 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 > 83.59Mb Estimated total allocated dynamical RAM > 334.36Mb 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 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.915709 magnetization : 0.000000 0.000000 1.457855 magnetization/charge: 0.000000 0.000000 0.500000 polar coord.: r, theta, phi [deg] : 1.457855 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.915709 magnetization : 0.000000 0.000000 1.457855 magnetization/charge: 0.000000 0.000000 0.500000 polar coord.: r, theta, phi [deg] : 1.457855 0.000000 360.000000 ============================================================================== Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 52.8 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 4.7 secs total energy = -63.43773834 Ry Harris-Foulkes estimate = -63.26609830 Ry estimated scf accuracy < 0.19834401 Ry total magnetization = -0.00 -0.00 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 = 2.0 negative rho (up, down): 4.055E-10 3.491E-03 total cpu time spent up to now is 6.4 secs total energy = -63.50988130 Ry Harris-Foulkes estimate = -63.44575275 Ry estimated scf accuracy < 0.04543060 Ry total magnetization = -0.00 -0.00 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 = 2.0 negative rho (up, down): 0.000E+00 1.353E-03 total cpu time spent up to now is 8.3 secs total energy = -63.51447255 Ry Harris-Foulkes estimate = -63.51345768 Ry estimated scf accuracy < 0.00158564 Ry total magnetization = 0.00 0.00 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 = 1.32E-05, avg # of iterations = 2.0 negative rho (up, down): 0.000E+00 2.063E-04 total cpu time spent up to now is 10.1 secs total energy = -63.51473361 Ry Harris-Foulkes estimate = -63.51469612 Ry estimated scf accuracy < 0.00003157 Ry total magnetization = 0.00 -0.00 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 = 2.63E-07, avg # of iterations = 2.0 negative rho (up, down): 0.000E+00 3.751E-05 total cpu time spent up to now is 12.0 secs total energy = -63.51475156 Ry Harris-Foulkes estimate = -63.51474031 Ry estimated scf accuracy < 0.00000435 Ry total magnetization = -0.00 0.00 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 = 3.62E-08, avg # of iterations = 3.0 negative rho (up, down): 2.614E-11 5.358E-06 total cpu time spent up to now is 14.3 secs total energy = -63.51475384 Ry Harris-Foulkes estimate = -63.51475345 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = -0.00 0.00 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 = 3.56E-09, avg # of iterations = 3.0 negative rho (up, down): 9.619E-11 5.358E-06 total cpu time spent up to now is 16.4 secs total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475397 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.00 0.00 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 = 1.89E-10, avg # of iterations = 3.0 negative rho (up, down): 1.329E-10 5.358E-06 total cpu time spent up to now is 18.2 secs total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475398 Ry estimated scf accuracy < 3.7E-10 Ry total magnetization = -0.00 0.00 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 = 3.12E-12, avg # of iterations = 3.0 negative rho (up, down): 1.859E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953164 magnetization : -0.000000 0.000000 0.577019 magnetization/charge: -0.000000 0.000000 0.195390 polar coord.: r, theta, phi [deg] : 0.577019 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953164 magnetization : 0.000000 -0.000000 0.577019 magnetization/charge: 0.000000 -0.000000 0.195390 polar coord.: r, theta, phi [deg] : 0.577019 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 20.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.5716 -30.2895 -19.3049 -17.4284 -12.2027 -12.1841 -12.1841 -11.3230 -10.1968 -10.1968 -5.7132 -5.7132 highest occupied level (ev): -5.7132 ! total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475399 Ry estimated scf accuracy < 3.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -86.65879144 Ry hartree contribution = 45.62120081 Ry xc contribution = -13.63277628 Ry ewald contribution = -8.84438707 Ry total magnetization = 0.00 -0.00 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 = 0.00000000 0.00000000 -0.04266981 atom 2 type 1 force = 0.00000000 0.00000000 0.04266981 Total force = 0.060344 Total SCF correction = 0.000007 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -63.5147539846 Ry new trust radius = 0.0426698081 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 -1.198669808 O 0.000000000 0.000000000 1.198669808 Writing output data file o2_nc_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 22.0 secs per-process dynamical memory: 95.1 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): 9.150E-11 8.801E-03 total cpu time spent up to now is 24.1 secs total energy = -63.51273191 Ry Harris-Foulkes estimate = -63.51324111 Ry estimated scf accuracy < 0.00151572 Ry total magnetization = -0.00 0.00 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): 1.098E-10 4.094E-03 total cpu time spent up to now is 25.4 secs total energy = -63.51300712 Ry Harris-Foulkes estimate = -63.51295231 Ry estimated scf accuracy < 0.00009469 Ry total magnetization = 0.00 0.00 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 = 2.0 negative rho (up, down): 2.040E-10 2.571E-02 total cpu time spent up to now is 26.5 secs total energy = -63.51303404 Ry Harris-Foulkes estimate = -63.51301426 Ry estimated scf accuracy < 0.00001958 Ry total magnetization = 0.00 0.00 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): 1.663E-10 1.060E-02 total cpu time spent up to now is 27.6 secs total energy = -63.51303738 Ry Harris-Foulkes estimate = -63.51303762 Ry estimated scf accuracy < 0.00000091 Ry total magnetization = 0.00 -0.00 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 = 3.0 negative rho (up, down): 1.531E-10 3.604E-03 total cpu time spent up to now is 28.7 secs total energy = -63.51303748 Ry Harris-Foulkes estimate = -63.51303750 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = -0.00 -0.00 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 = 3.0 negative rho (up, down): 1.368E-10 3.403E-04 total cpu time spent up to now is 29.9 secs total energy = -63.51303757 Ry Harris-Foulkes estimate = -63.51303753 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.00 0.00 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 negative rho (up, down): 1.308E-10 3.751E-05 total cpu time spent up to now is 31.0 secs total energy = -63.51303760 Ry Harris-Foulkes estimate = -63.51303757 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = -0.00 -0.00 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 negative rho (up, down): 1.269E-10 1.072E-05 total cpu time spent up to now is 32.2 secs total energy = -63.51303761 Ry Harris-Foulkes estimate = -63.51303760 Ry estimated scf accuracy < 1.1E-10 Ry total magnetization = -0.00 -0.00 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 = 3.0 negative rho (up, down): 1.242E-10 1.072E-05 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927751 magnetization : 0.000000 0.000000 0.574792 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927751 magnetization : 0.000000 -0.000000 0.574792 magnetization/charge: 0.000000 -0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 33.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -30.6582 -29.3444 -19.6810 -17.7994 -12.1000 -11.8077 -11.8077 -11.2520 -9.8188 -9.8188 -6.0410 -6.0410 highest occupied level (ev): -6.0410 ! total energy = -63.51303761 Ry Harris-Foulkes estimate = -63.51303761 Ry estimated scf accuracy < 1.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -84.78830721 Ry hartree contribution = 44.71420496 Ry xc contribution = -13.55677113 Ry ewald contribution = -9.88216422 Ry total magnetization = 0.00 0.00 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 = 0.00000000 0.00000000 0.07591219 atom 2 type 1 force = 0.00000000 0.00000000 -0.07591219 Total force = 0.107356 Total SCF correction = 0.000005 number of scf cycles = 2 number of bfgs steps = 1 energy old = -63.5147539846 Ry energy new = -63.5130376052 Ry CASE: energy _new > energy _old new trust radius = 0.0145002407 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 -1.170500241 O 0.000000000 0.000000000 1.170500241 Writing output data file o2_nc_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 34.5 secs per-process dynamical memory: 95.4 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): 2.528E-10 4.145E-03 total cpu time spent up to now is 35.7 secs total energy = -63.51519757 Ry Harris-Foulkes estimate = -63.51540064 Ry estimated scf accuracy < 0.00063752 Ry total magnetization = -0.00 -0.00 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): 2.264E-10 1.932E-03 total cpu time spent up to now is 36.9 secs total energy = -63.51531147 Ry Harris-Foulkes estimate = -63.51528706 Ry estimated scf accuracy < 0.00004094 Ry total magnetization = -0.00 -0.00 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): 1.218E-10 1.552E-02 total cpu time spent up to now is 38.0 secs total energy = -63.51532334 Ry Harris-Foulkes estimate = -63.51531455 Ry estimated scf accuracy < 0.00000815 Ry total magnetization = 0.00 0.00 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): 1.551E-10 5.661E-03 total cpu time spent up to now is 39.1 secs total energy = -63.51532446 Ry Harris-Foulkes estimate = -63.51532460 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 0.00 0.00 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 = 3.0 negative rho (up, down): 1.804E-10 1.265E-03 total cpu time spent up to now is 40.2 secs total energy = -63.51532452 Ry Harris-Foulkes estimate = -63.51532453 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.00 -0.00 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 = 3.0 negative rho (up, down): 1.982E-10 9.109E-05 total cpu time spent up to now is 41.4 secs total energy = -63.51532463 Ry Harris-Foulkes estimate = -63.51532453 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 0.00 0.00 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 = 3.0 negative rho (up, down): 2.113E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945090 magnetization : -0.000000 -0.000000 0.576448 magnetization/charge: -0.000000 -0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945090 magnetization : -0.000000 0.000000 0.576448 magnetization/charge: -0.000000 0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 42.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2506 -29.9577 -19.4343 -17.5558 -12.1682 -12.0510 -12.0510 -11.2992 -10.0631 -10.0631 -5.8286 -5.8286 highest occupied level (ev): -5.8286 ! total energy = -63.51532465 Ry Harris-Foulkes estimate = -63.51532464 Ry estimated scf accuracy < 7.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -86.00946552 Ry hartree contribution = 45.30671187 Ry xc contribution = -13.60608331 Ry ewald contribution = -9.20648769 Ry total magnetization = 0.00 -0.00 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 = 0.00000000 0.00000000 0.00241176 atom 2 type 1 force = 0.00000000 0.00000000 -0.00241176 Total force = 0.003411 Total SCF correction = 0.000029 number of scf cycles = 3 number of bfgs steps = 1 energy old = -63.5147539846 Ry energy new = -63.5153246537 Ry CASE: energy _new < energy _old new trust radius = 0.0007757293 bohr new conv_thr = 2.4E-12 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 -1.169724511 O 0.000000000 0.000000000 1.169724511 Writing output data file o2_nc_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 43.7 secs per-process dynamical memory: 95.4 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 = 4.40E-09, avg # of iterations = 1.0 negative rho (up, down): 2.166E-10 1.072E-05 total cpu time spent up to now is 45.3 secs total energy = -63.51532653 Ry Harris-Foulkes estimate = -63.51532670 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = -0.00 0.00 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 negative rho (up, down): 2.144E-10 5.358E-06 total cpu time spent up to now is 46.5 secs total energy = -63.51532663 Ry Harris-Foulkes estimate = -63.51532661 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.00 0.00 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 negative rho (up, down): 2.117E-10 5.358E-06 total cpu time spent up to now is 47.6 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532663 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = -0.00 0.00 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 = 5.26E-11, avg # of iterations = 2.0 negative rho (up, down): 2.117E-10 5.358E-06 total cpu time spent up to now is 48.7 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 2.0E-10 Ry total magnetization = -0.00 -0.00 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 = 3.0 negative rho (up, down): 2.116E-10 5.358E-06 total cpu time spent up to now is 49.9 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 1.6E-11 Ry total magnetization = 0.00 0.00 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 negative rho (up, down): 2.112E-10 5.358E-06 total cpu time spent up to now is 51.0 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.2E-12 Ry total magnetization = -0.00 -0.00 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 negative rho (up, down): 2.112E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945535 magnetization : -0.000000 -0.000000 0.576483 magnetization/charge: -0.000000 -0.000000 0.195714 polar coord.: r, theta, phi [deg] : 0.576483 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945535 magnetization : 0.000000 0.000000 0.576483 magnetization/charge: 0.000000 0.000000 0.195714 polar coord.: r, theta, phi [deg] : 0.576483 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 52.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2675 -29.9751 -19.4274 -17.5491 -12.1700 -12.0579 -12.0579 -11.3005 -10.0701 -10.0701 -5.8225 -5.8225 highest occupied level (ev): -5.8225 ! 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 = -86.04382247 Ry hartree contribution = 45.32334894 Ry xc contribution = -13.60748516 Ry ewald contribution = -9.18736795 Ry total magnetization = 0.00 -0.00 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 = 0.00000000 0.00000000 0.00013882 atom 2 type 1 force = 0.00000000 0.00000000 -0.00013882 Total force = 0.000196 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 0.000000000 0.000000000 -1.169724511 O 0.000000000 0.000000000 1.169724511 End final coordinates Writing output data file o2_nc_mol.save init_run : 1.14s CPU 2.26s WALL ( 1 calls) electrons : 35.60s CPU 45.65s WALL ( 4 calls) update_pot : 1.50s CPU 1.86s WALL ( 3 calls) forces : 1.26s CPU 1.43s WALL ( 4 calls) Called by init_run: wfcinit : 0.12s CPU 0.30s WALL ( 1 calls) potinit : 0.44s CPU 0.95s WALL ( 1 calls) Called by electrons: c_bands : 5.36s CPU 7.67s WALL ( 33 calls) sum_band : 12.24s CPU 15.35s WALL ( 33 calls) v_of_rho : 12.64s CPU 16.09s WALL ( 36 calls) newd : 4.32s CPU 5.40s WALL ( 36 calls) mix_rho : 1.55s CPU 1.90s WALL ( 33 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 67 calls) cegterg : 5.30s CPU 7.56s WALL ( 33 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 33 calls) addusdens : 8.48s CPU 10.11s WALL ( 33 calls) Called by *egterg: h_psi : 4.20s CPU 6.21s WALL ( 114 calls) s_psi : 0.14s CPU 0.16s WALL ( 114 calls) g_psi : 0.00s CPU 0.01s WALL ( 80 calls) cdiaghg : 0.06s CPU 0.11s WALL ( 109 calls) Called by h_psi: h_psi:pot : 4.19s CPU 6.19s WALL ( 114 calls) h_psi:calbec : 0.16s CPU 0.27s WALL ( 114 calls) vloc_psi : 3.87s CPU 5.77s WALL ( 114 calls) add_vuspsi : 0.16s CPU 0.15s WALL ( 114 calls) General routines calbec : 0.24s CPU 0.40s WALL ( 163 calls) fft : 7.95s CPU 12.13s WALL ( 1706 calls) ffts : 0.40s CPU 0.65s WALL ( 276 calls) fftw : 3.67s CPU 5.71s WALL ( 5208 calls) interpolate : 1.80s CPU 2.58s WALL ( 276 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Parallel routines fft_scatter : 5.86s CPU 11.43s WALL ( 7190 calls) PWSCF : 40.61s CPU 52.58s WALL This run was terminated on: 16:31:57 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=