Program PWSCF v.4.1.2 starts ... Today is 3Dec2010 at 18:11:22 Parallel version (MPI) Number of processors in use: 8 R & G space division: proc/pool = 8 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.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: a parallel distributed memory algorithm will be used, eigenstates matrixes will be distributed block like on ortho sub-group = 2* 2 procs Planes per process (thick) : nr3 =108 npp = 14 ncplane =11664 Planes per process (smooth): nr3s= 72 npps= 9 ncplanes= 5184 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 14 1015 69079 9 409 17525 99 2183 2 14 1016 69080 9 408 17528 100 2184 3 14 1016 69080 9 408 17504 100 2184 4 14 1014 69078 9 408 17500 100 2184 5 13 1014 69078 9 408 17476 102 2182 6 13 1014 69078 9 408 17512 102 2182 7 13 1014 69078 9 408 17516 102 2182 8 13 1018 69078 9 408 17528 100 2180 tot 108 8121 552629 72 3265 140089 805 17461 Title: t bravais-lattice index = 1 lattice parameter (a_0) = 16.0000 a.u. unit-cell volume = 4096.0000 (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= 10 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) nstep = 50 celldm(1)= 16.000000 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 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 1.00000 O ( 1.00) Starting magnetic structure atomic species magnetization O 0.000 No symmetry! s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (a_0 units) 1 O tau( 1) = ( -0.0413378 -0.0413378 -0.0413378 ) 2 O tau( 2) = ( 0.0413378 0.0413378 0.0413378 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( -0.0413378 -0.0413378 -0.0413378 ) 2 O tau( 2) = ( 0.0413378 0.0413378 0.0413378 ) 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 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 G cutoff = 2593.8223 ( 276315 G-vectors) FFT grid: (108,108,108) G cutoff = 1037.5289 ( 70045 G-vectors) smooth grid: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 1092, 10) NL pseudopotentials 0.27 Mb ( 1092, 16) Each V/rho on FFT grid 4.98 Mb ( 163296, 2) Each G-vector array 0.26 Mb ( 34540) G-vector shells 0.02 Mb ( 2121) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 1092, 40) Each subspace H/S matrix 0.01 Mb ( 40, 40) Each matrix 0.00 Mb ( 16, 10) Arrays for rho mixing 19.93 Mb ( 163296, 8) Initial potential from superposition of free atoms starting charge 12.00000, renormalised to 12.00000 negative rho (up, down): 0.748E-05 0.748E-05 Starting wfc are 8 atomic + 2 random wfc total cpu time spent up to now is 2.37 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.60E-04, avg # of iterations = 1.0 negative rho (up, down): 0.456E-05 0.371E-05 total cpu time spent up to now is 6.47 secs total energy = -63.47630678 Ry Harris-Foulkes estimate = -63.44590579 Ry estimated scf accuracy < 0.11423830 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.52E-04, avg # of iterations = 1.0 negative rho (up, down): 0.436E-03 0.280E-03 total cpu time spent up to now is 8.99 secs total energy = -63.50543047 Ry Harris-Foulkes estimate = -63.48003711 Ry estimated scf accuracy < 0.03414025 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 2.0 negative rho (up, down): 0.391E-03 0.280E-03 total cpu time spent up to now is 11.39 secs total energy = -63.51127283 Ry Harris-Foulkes estimate = -63.50954481 Ry estimated scf accuracy < 0.00225913 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 5.5 negative rho (up, down): 0.240E-03 0.174E-03 total cpu time spent up to now is 13.89 secs total energy = -63.51168638 Ry Harris-Foulkes estimate = -63.51161768 Ry estimated scf accuracy < 0.00006327 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.27E-07, avg # of iterations = 5.0 negative rho (up, down): 0.136E-03 0.999E-04 total cpu time spent up to now is 16.28 secs total energy = -63.51171888 Ry Harris-Foulkes estimate = -63.51170005 Ry estimated scf accuracy < 0.00000940 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.83E-08, avg # of iterations = 2.5 negative rho (up, down): 0.743E-04 0.557E-04 total cpu time spent up to now is 18.64 secs total energy = -63.51172297 Ry Harris-Foulkes estimate = -63.51172225 Ry estimated scf accuracy < 0.00000214 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.0 negative rho (up, down): 0.394E-04 0.301E-04 total cpu time spent up to now is 21.97 secs total energy = -63.51172369 Ry Harris-Foulkes estimate = -63.51172341 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.0 negative rho (up, down): 0.329E-05 0.557E-05 total cpu time spent up to now is 23.92 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -32.8186 -20.2122 -13.2875 -13.2875 -13.1830 -6.6459 -6.6459 -0.3431 1.2504 1.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -31.5485 -18.3486 -12.2916 -11.3100 -11.3100 -4.1919 -4.1919 -0.2177 1.5324 1.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ! total energy = -63.51172407 Ry Harris-Foulkes estimate = -63.51172372 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -115.56310761 Ry hartree contribution = 59.62120273 Ry xc contribution = -13.64849956 Ry ewald contribution = 6.07868038 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.04232779 -0.04232915 -0.04232806 atom 2 type 1 force = 0.04232779 0.04232915 0.04232806 Total force = 0.103683 Total SCF correction = 0.000300 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -63.5117240697 Ry new trust radius = 0.5000000000 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) O -0.458016448 -0.458019936 -0.458017152 O 0.458016448 0.458019936 0.458017152 Writing output data file t.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.440E-03 0.636E-04 total cpu time spent up to now is 26.87 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.646E-02 0.639E-02 total cpu time spent up to now is 30.84 secs total energy = -63.34646256 Ry Harris-Foulkes estimate = -63.35959555 Ry estimated scf accuracy < 0.06283936 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 2.0 negative rho (up, down): 0.420E-02 0.413E-02 total cpu time spent up to now is 33.16 secs total energy = -63.35588282 Ry Harris-Foulkes estimate = -63.35220082 Ry estimated scf accuracy < 0.00943778 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 2.0 negative rho (up, down): 0.467E-02 0.445E-02 total cpu time spent up to now is 35.44 secs total energy = -63.35840595 Ry Harris-Foulkes estimate = -63.35671961 Ry estimated scf accuracy < 0.00171331 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 1.5 negative rho (up, down): 0.270E-02 0.258E-02 total cpu time spent up to now is 37.71 secs total energy = -63.35856557 Ry Harris-Foulkes estimate = -63.35861090 Ry estimated scf accuracy < 0.00027003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 5 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 1.5 negative rho (up, down): 0.169E-02 0.161E-02 total cpu time spent up to now is 40.35 secs total energy = -63.35862133 Ry Harris-Foulkes estimate = -63.35863175 Ry estimated scf accuracy < 0.00020220 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 6 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.0 negative rho (up, down): 0.937E-03 0.894E-03 total cpu time spent up to now is 43.09 secs total energy = -63.35865043 Ry Harris-Foulkes estimate = -63.35863956 Ry estimated scf accuracy < 0.00000426 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 7 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.55E-08, avg # of iterations = 2.5 negative rho (up, down): 0.505E-03 0.484E-03 total cpu time spent up to now is 45.49 secs total energy = -63.35864928 Ry Harris-Foulkes estimate = -63.35865162 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 8 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.73E-09, avg # of iterations = 2.0 negative rho (up, down): 0.314E-05 0.190E-05 total cpu time spent up to now is 47.48 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -27.4727 -22.7389 -12.1794 -11.1216 -11.1216 -8.5426 -8.5426 -4.4208 -0.3676 1.6975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -25.9778 -20.8842 -11.4929 -9.1281 -9.1281 -6.2146 -6.2145 -3.5674 -0.3084 1.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ! total energy = -63.35865211 Ry Harris-Foulkes estimate = -63.35864951 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -101.91632515 Ry hartree contribution = 52.96237009 Ry xc contribution = -13.20246992 Ry ewald contribution = -1.20222713 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.18373337 0.18373496 0.18373368 atom 2 type 1 force = -0.18373337 -0.18373496 -0.18373368 Total force = 0.450055 Total SCF correction = 0.000403 number of scf cycles = 2 number of bfgs steps = 1 energy old = -63.5117240697 Ry energy new = -63.3586521122 Ry CASE: energy _new > energy _old new trust radius = 0.1009551030 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) O -0.371809623 -0.371810328 -0.371809765 O 0.371809623 0.371810328 0.371809765 Writing output data file t.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.321E-03 0.294E-04 total cpu time spent up to now is 50.32 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.5 negative rho (up, down): 0.510E-02 0.494E-02 total cpu time spent up to now is 54.38 secs total energy = -63.50042326 Ry Harris-Foulkes estimate = -63.50376412 Ry estimated scf accuracy < 0.03418321 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 1.5 negative rho (up, down): 0.395E-02 0.383E-02 total cpu time spent up to now is 57.54 secs total energy = -63.50524827 Ry Harris-Foulkes estimate = -63.50254441 Ry estimated scf accuracy < 0.00670935 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 3.0 negative rho (up, down): 0.376E-02 0.367E-02 total cpu time spent up to now is 59.88 secs total energy = -63.50686186 Ry Harris-Foulkes estimate = -63.50603871 Ry estimated scf accuracy < 0.00080890 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.74E-06, avg # of iterations = 3.0 negative rho (up, down): 0.231E-02 0.229E-02 total cpu time spent up to now is 62.20 secs total energy = -63.50696884 Ry Harris-Foulkes estimate = -63.50698160 Ry estimated scf accuracy < 0.00012106 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 2.0 negative rho (up, down): 0.141E-02 0.142E-02 total cpu time spent up to now is 64.50 secs total energy = -63.50700347 Ry Harris-Foulkes estimate = -63.50699428 Ry estimated scf accuracy < 0.00003233 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 2.5 negative rho (up, down): 0.780E-03 0.797E-03 total cpu time spent up to now is 66.82 secs total energy = -63.50701122 Ry Harris-Foulkes estimate = -63.50700896 Ry estimated scf accuracy < 0.00000332 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 2.5 negative rho (up, down): 0.414E-03 0.431E-03 total cpu time spent up to now is 69.99 secs total energy = -63.50701094 Ry Harris-Foulkes estimate = -63.50701228 Ry estimated scf accuracy < 0.00000055 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 3.0 negative rho (up, down): 0.302E-05 0.390E-05 total cpu time spent up to now is 72.04 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -31.2948 -20.8323 -12.9974 -12.6574 -12.6574 -7.1815 -7.1815 -0.3443 0.5654 1.6566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -29.9718 -18.9596 -12.1569 -10.6771 -10.6771 -4.7476 -4.7476 -0.2431 1.1430 1.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ! total energy = -63.50701292 Ry Harris-Foulkes estimate = -63.50701108 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.26677756 Ry hartree contribution = 58.02444750 Ry xc contribution = -13.52379459 Ry ewald contribution = 4.25911173 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.06963088 0.06963088 0.06963075 atom 2 type 1 force = -0.06963088 -0.06963088 -0.06963075 Total force = 0.170560 Total SCF correction = 0.000038 number of scf cycles = 3 number of bfgs steps = 1 energy old = -63.5117240697 Ry energy new = -63.5070129217 Ry CASE: energy _new > energy _old new trust radius = 0.0482836359 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) O -0.360430854 -0.360431191 -0.360430922 O 0.360430854 0.360431191 0.360430922 Writing output data file t.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.546E-04 0.114E-04 total cpu time spent up to now is 74.92 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.5 negative rho (up, down): 0.513E-03 0.522E-03 total cpu time spent up to now is 77.86 secs total energy = -63.51274776 Ry Harris-Foulkes estimate = -63.51302300 Ry estimated scf accuracy < 0.00105130 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.76E-06, avg # of iterations = 2.5 negative rho (up, down): 0.365E-03 0.374E-03 total cpu time spent up to now is 80.17 secs total energy = -63.51287496 Ry Harris-Foulkes estimate = -63.51283884 Ry estimated scf accuracy < 0.00014407 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.0 negative rho (up, down): 0.451E-03 0.453E-03 total cpu time spent up to now is 82.51 secs total energy = -63.51291221 Ry Harris-Foulkes estimate = -63.51289162 Ry estimated scf accuracy < 0.00001968 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 2.0 negative rho (up, down): 0.286E-03 0.293E-03 total cpu time spent up to now is 85.02 secs total energy = -63.51291441 Ry Harris-Foulkes estimate = -63.51291445 Ry estimated scf accuracy < 0.00000066 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.48E-09, avg # of iterations = 2.5 negative rho (up, down): 0.158E-03 0.165E-03 total cpu time spent up to now is 88.35 secs total energy = -63.51291581 Ry Harris-Foulkes estimate = -63.51291462 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.55E-10, avg # of iterations = 2.0 negative rho (up, down): 0.310E-05 0.466E-05 total cpu time spent up to now is 90.37 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -32.0571 -20.5144 -13.0961 -12.9701 -12.9701 -6.9143 -6.9143 -0.3413 1.0291 1.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -30.7615 -18.6453 -12.2285 -10.9915 -10.9914 -4.4692 -4.4692 -0.2277 1.4073 1.7678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ! total energy = -63.51291676 Ry Harris-Foulkes estimate = -63.51291583 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -113.94621935 Ry hartree contribution = 58.83906694 Ry xc contribution = -13.58620606 Ry ewald contribution = 5.18044171 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01935182 0.01935179 0.01935173 atom 2 type 1 force = -0.01935182 -0.01935179 -0.01935173 Total force = 0.047402 Total SCF correction = 0.000214 number of scf cycles = 4 number of bfgs steps = 1 energy old = -63.5117240697 Ry energy new = -63.5129167568 Ry CASE: energy _new < energy _old new trust radius = 0.0151487101 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) O -0.357158128 -0.357158597 -0.357158254 O 0.357158128 0.357158597 0.357158254 Writing output data file t.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.717E-05 0.574E-05 total cpu time spent up to now is 93.23 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.448E-04 0.517E-04 total cpu time spent up to now is 96.23 secs total energy = -63.51329833 Ry Harris-Foulkes estimate = -63.51332611 Ry estimated scf accuracy < 0.00009646 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.04E-07, avg # of iterations = 2.0 negative rho (up, down): 0.454E-04 0.494E-04 total cpu time spent up to now is 98.60 secs total energy = -63.51330954 Ry Harris-Foulkes estimate = -63.51330716 Ry estimated scf accuracy < 0.00001239 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.0 negative rho (up, down): 0.485E-04 0.520E-04 total cpu time spent up to now is 100.95 secs total energy = -63.51331229 Ry Harris-Foulkes estimate = -63.51331103 Ry estimated scf accuracy < 0.00000194 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 2.0 negative rho (up, down): 0.485E-04 0.522E-04 total cpu time spent up to now is 103.32 secs total energy = -63.51331272 Ry Harris-Foulkes estimate = -63.51331257 Ry estimated scf accuracy < 0.00000081 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.75E-09, avg # of iterations = 2.0 negative rho (up, down): 0.317E-05 0.494E-05 total cpu time spent up to now is 106.79 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -32.2904 -20.4212 -13.1243 -13.0670 -13.0670 -6.8333 -6.8333 -0.3382 1.1158 1.6432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -31.0030 -18.5534 -12.2490 -11.0889 -11.0889 -4.3852 -4.3852 -0.2225 1.4547 1.7676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ! total energy = -63.51331316 Ry Harris-Foulkes estimate = -63.51331284 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -114.44590733 Ry hartree contribution = 59.08142016 Ry xc contribution = -13.60533363 Ry ewald contribution = 5.45650764 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00169087 0.00169089 0.00169100 atom 2 type 1 force = -0.00169087 -0.00169089 -0.00169100 Total force = 0.004142 Total SCF correction = 0.000517 SCF correction compared to forces is too large, reduce conv_thr number of scf cycles = 5 number of bfgs steps = 2 energy old = -63.5129167568 Ry energy new = -63.5133131610 Ry CASE: energy _new < energy _old new trust radius = 0.0014503975 bohr new conv_thr = 0.0000000169 Ry ATOMIC_POSITIONS (angstrom) O -0.356844816 -0.356845285 -0.356844867 O 0.356844816 0.356845285 0.356844867 Writing output data file t.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.355E-05 0.505E-05 total cpu time spent up to now is 110.36 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.40 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 = 7.59E-09, avg # of iterations = 1.0 negative rho (up, down): 0.114E-04 0.135E-04 total cpu time spent up to now is 113.96 secs total energy = -63.51331617 Ry Harris-Foulkes estimate = -63.51331647 Ry estimated scf accuracy < 0.00000090 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.47E-09, avg # of iterations = 2.0 negative rho (up, down): 0.742E-05 0.926E-05 total cpu time spent up to now is 116.30 secs total energy = -63.51331630 Ry Harris-Foulkes estimate = -63.51331627 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.0 negative rho (up, down): 0.533E-05 0.706E-05 total cpu time spent up to now is 118.63 secs total energy = -63.51331634 Ry Harris-Foulkes estimate = -63.51331633 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.11E-10, avg # of iterations = 1.5 negative rho (up, down): 0.317E-05 0.497E-05 total cpu time spent up to now is 120.60 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -32.3119 -20.4114 -13.1261 -13.0756 -13.0756 -6.8247 -6.8247 -0.3378 1.1226 1.6420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -31.0251 -18.5442 -12.2507 -11.0975 -11.0975 -4.3764 -4.3764 -0.2249 1.4561 1.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ! total energy = -63.51331637 Ry Harris-Foulkes estimate = -63.51331635 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.49370084 Ry hartree contribution = 59.10428925 Ry xc contribution = -13.60711464 Ry ewald contribution = 5.48320987 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00001164 0.00001163 0.00001165 atom 2 type 1 force = -0.00001164 -0.00001163 -0.00001165 Total force = 0.000029 Total SCF correction = 0.000068 SCF correction compared to forces is too large, reduce conv_thr bfgs converged in 6 scf cycles and 3 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -63.5133163745 Ry ATOMIC_POSITIONS (angstrom) O -0.356844816 -0.356845285 -0.356844867 O 0.356844816 0.356845285 0.356844867 Writing output data file t.save PWSCF : 2m 1.78s CPU time, 2m11.43s wall time init_run : 2.29s CPU electrons : 103.13s CPU ( 6 calls, 17.188 s avg) update_pot : 6.70s CPU ( 5 calls, 1.340 s avg) forces : 6.04s CPU ( 6 calls, 1.007 s avg) Called by init_run: wfcinit : 0.09s CPU potinit : 1.17s CPU Called by electrons: c_bands : 21.01s CPU ( 41 calls, 0.513 s avg) sum_band : 22.47s CPU ( 41 calls, 0.548 s avg) v_of_rho : 39.44s CPU ( 45 calls, 0.876 s avg) v_h : 2.00s CPU ( 45 calls, 0.044 s avg) v_xc : 37.44s CPU ( 45 calls, 0.832 s avg) newd : 10.91s CPU ( 45 calls, 0.242 s avg) mix_rho : 5.30s CPU ( 41 calls, 0.129 s avg) Called by c_bands: init_us_2 : 0.13s CPU ( 178 calls, 0.001 s avg) regterg : 20.85s CPU ( 82 calls, 0.254 s avg) Called by sum_band: sum_band:bec : 0.00s CPU ( 82 calls, 0.000 s avg) addusdens : 11.78s CPU ( 41 calls, 0.287 s avg) Called by *egterg: h_psi : 14.48s CPU ( 311 calls, 0.047 s avg) s_psi : 1.16s CPU ( 311 calls, 0.004 s avg) g_psi : 0.02s CPU ( 227 calls, 0.000 s avg) rdiaghg : 1.25s CPU ( 295 calls, 0.004 s avg) regterg:over : 1.86s CPU ( 227 calls, 0.008 s avg) regterg:upda : 0.98s CPU ( 227 calls, 0.004 s avg) regterg:last : 0.19s CPU ( 89 calls, 0.002 s avg) rdiaghg:chol : 0.07s CPU ( 295 calls, 0.000 s avg) rdiaghg:inve : 0.00s CPU ( 295 calls, 0.000 s avg) rdiaghg:para : 0.55s CPU ( 590 calls, 0.001 s avg) Called by h_psi: h_psi:vloc : 9.13s CPU ( 311 calls, 0.029 s avg) h_psi:vnl : 5.32s CPU ( 311 calls, 0.017 s avg) add_vuspsi : 2.23s CPU ( 311 calls, 0.007 s avg) General routines calbec : 4.74s CPU ( 441 calls, 0.011 s avg) cft3s : 49.32s CPU ( 4173 calls, 0.012 s avg) interpolate : 7.23s CPU ( 172 calls, 0.042 s avg) davcio : 0.00s CPU ( 260 calls, 0.000 s avg) Parallel routines fft_scatter : 16.77s CPU ( 4173 calls, 0.004 s avg)