Program PWSCF v.4.1.2 starts ... Today is 3Dec2010 at 18: 8:37 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 12 Sym.Ops. (with inversion) 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 ) isym = 2 180 deg rotation - cart. axis [1,-1,0] cryst. s( 2) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 180 deg rotation - cart. axis [-1,0,1] cryst. s( 3) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 4 180 deg rotation - cart. axis [0,1,-1] cryst. s( 4) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 6 120 deg rotation - cart. axis [1,1,1] cryst. s( 6) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 6) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(10) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(10) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 11 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(11) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(11) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(12) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) point group D_3d (-3m) there are 6 classes the character table: E 2C3 3C2' i 2S6 3s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 2.00 -1.00 0.00 A_1u 1.00 1.00 1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 -2.00 1.00 0.00 the symmetry operations in each class: E 1 3C2' 2 4 3 2C3 5 6 i 7 3s_d 8 10 9 2S6 11 12 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 2.38 secs per-process dynamical memory: 34.0 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 6.82 secs total energy = -63.47630677 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 9.56 secs total energy = -63.50543048 Ry Harris-Foulkes estimate = -63.48003711 Ry estimated scf accuracy < 0.03414024 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 12.36 secs total energy = -63.51127286 Ry Harris-Foulkes estimate = -63.50954482 Ry estimated scf accuracy < 0.00225908 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 15.37 secs total energy = -63.51168649 Ry Harris-Foulkes estimate = -63.51161772 Ry estimated scf accuracy < 0.00006296 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 = 5.25E-07, avg # of iterations = 5.0 negative rho (up, down): 0.139E-03 0.102E-03 total cpu time spent up to now is 18.27 secs total energy = -63.51171851 Ry Harris-Foulkes estimate = -63.51170004 Ry estimated scf accuracy < 0.00000920 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 = 7.66E-08, avg # of iterations = 2.5 negative rho (up, down): 0.737E-04 0.549E-04 total cpu time spent up to now is 21.07 secs total energy = -63.51172332 Ry Harris-Foulkes estimate = -63.51172321 Ry estimated scf accuracy < 0.00000033 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 = 2.76E-09, avg # of iterations = 2.0 negative rho (up, down): 0.328E-05 0.558E-05 total cpu time spent up to now is 23.50 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -32.8193 -20.2125 -13.2881 -13.2881 -13.1831 -6.6464 -6.6464 -0.3468 1.2490 1.6290 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): -31.5492 -18.3485 -12.2915 -11.3102 -11.3102 -4.1920 -4.1920 -0.2198 1.5316 1.7654 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 = -63.51172339 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = -115.56343032 Ry hartree contribution = 59.62157745 Ry xc contribution = -13.64855158 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 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.04241122 -0.04241122 -0.04241122 atom 2 type 1 force = 0.04241122 0.04241122 0.04241122 Total force = 0.103886 Total SCF correction = 0.000855 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -63.5117240687 Ry new trust radius = 0.5000000000 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) O -0.458017845 -0.458017845 -0.458017845 O 0.458017845 0.458017845 0.458017845 Writing output data file t.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.776E-04 0.172E-04 total cpu time spent up to now is 26.37 secs per-process dynamical memory: 46.9 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): 0.156E-02 0.161E-02 total cpu time spent up to now is 29.60 secs total energy = -63.34659617 Ry Harris-Foulkes estimate = -63.35959447 Ry estimated scf accuracy < 0.06281269 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 = 5.23E-04, avg # of iterations = 2.0 negative rho (up, down): 0.164E-02 0.160E-02 total cpu time spent up to now is 32.38 secs total energy = -63.35593941 Ry Harris-Foulkes estimate = -63.35232494 Ry estimated scf accuracy < 0.00943856 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 = 7.87E-05, avg # of iterations = 2.0 negative rho (up, down): 0.351E-02 0.326E-02 total cpu time spent up to now is 35.22 secs total energy = -63.35843821 Ry Harris-Foulkes estimate = -63.35677496 Ry estimated scf accuracy < 0.00170836 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 = 1.42E-05, avg # of iterations = 1.5 negative rho (up, down): 0.220E-02 0.204E-02 total cpu time spent up to now is 38.18 secs total energy = -63.35864887 Ry Harris-Foulkes estimate = -63.35862408 Ry estimated scf accuracy < 0.00003916 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 = 3.26E-07, avg # of iterations = 2.0 negative rho (up, down): 0.123E-02 0.113E-02 total cpu time spent up to now is 40.99 secs total energy = -63.35865062 Ry Harris-Foulkes estimate = -63.35866357 Ry estimated scf accuracy < 0.00000564 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 = 4.70E-08, avg # of iterations = 2.5 negative rho (up, down): 0.644E-03 0.596E-03 total cpu time spent up to now is 43.77 secs total energy = -63.35865391 Ry Harris-Foulkes estimate = -63.35865176 Ry estimated scf accuracy < 0.00000091 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 = 7.55E-09, avg # of iterations = 2.5 negative rho (up, down): 0.314E-05 0.190E-05 total cpu time spent up to now is 46.28 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -27.4723 -22.7382 -12.1787 -11.1211 -11.1211 -8.5420 -8.5420 -4.4201 -0.3749 1.6903 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): -25.9773 -20.8836 -11.4924 -9.1277 -9.1277 -6.2141 -6.2141 -3.5667 -0.3099 1.7681 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 = -63.35865425 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -101.91608417 Ry hartree contribution = 52.96203638 Ry xc contribution = -13.20237718 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 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.18373284 0.18373284 0.18373284 atom 2 type 1 force = -0.18373284 -0.18373284 -0.18373284 Total force = 0.450052 Total SCF correction = 0.000068 number of scf cycles = 2 number of bfgs steps = 1 energy old = -63.5117240687 Ry energy new = -63.3586521061 Ry CASE: energy _new > energy _old new trust radius = 0.1010728681 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) O -0.371835347 -0.371835347 -0.371835347 O 0.371835347 0.371835347 0.371835347 Writing output data file t.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.803E-04 0.287E-04 total cpu time spent up to now is 49.14 secs per-process dynamical memory: 46.9 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): 0.144E-02 0.141E-02 total cpu time spent up to now is 52.69 secs total energy = -63.50047512 Ry Harris-Foulkes estimate = -63.50378413 Ry estimated scf accuracy < 0.03420370 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): 0.232E-02 0.220E-02 total cpu time spent up to now is 55.46 secs total energy = -63.50525999 Ry Harris-Foulkes estimate = -63.50260266 Ry estimated scf accuracy < 0.00670221 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): 0.309E-02 0.297E-02 total cpu time spent up to now is 58.81 secs total energy = -63.50686970 Ry Harris-Foulkes estimate = -63.50605005 Ry estimated scf accuracy < 0.00080297 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 = 6.69E-06, avg # of iterations = 2.5 negative rho (up, down): 0.200E-02 0.195E-02 total cpu time spent up to now is 61.56 secs total energy = -63.50698264 Ry Harris-Foulkes estimate = -63.50698132 Ry estimated scf accuracy < 0.00004312 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 = 3.59E-07, avg # of iterations = 2.5 negative rho (up, down): 0.111E-02 0.110E-02 total cpu time spent up to now is 65.28 secs total energy = -63.50699404 Ry Harris-Foulkes estimate = -63.50699378 Ry estimated scf accuracy < 0.00000716 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 = 5.97E-08, avg # of iterations = 2.0 negative rho (up, down): 0.581E-03 0.590E-03 total cpu time spent up to now is 68.15 secs total energy = -63.50699349 Ry Harris-Foulkes estimate = -63.50699631 Ry estimated scf accuracy < 0.00000100 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 = 8.30E-09, avg # of iterations = 2.5 negative rho (up, down): 0.302E-05 0.390E-05 total cpu time spent up to now is 71.20 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -31.2927 -20.8326 -12.9967 -12.6563 -12.6563 -7.1817 -7.1817 -0.3504 0.5647 1.6523 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): -29.9696 -18.9599 -12.1563 -10.6761 -10.6761 -4.7478 -4.7478 -0.2485 1.1408 1.7643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ! total energy = -63.50699280 Ry Harris-Foulkes estimate = -63.50699379 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -112.26301623 Ry hartree contribution = 58.02254158 Ry xc contribution = -13.52363438 Ry ewald contribution = 4.25711622 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 = 0.06973869 0.06973869 0.06973869 atom 2 type 1 force = -0.06973869 -0.06973869 -0.06973869 Total force = 0.170824 Total SCF correction = 0.000027 number of scf cycles = 3 number of bfgs steps = 1 energy old = -63.5117240687 Ry energy new = -63.5069928036 Ry CASE: energy _new > energy _old new trust radius = 0.0483351120 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) O -0.360442109 -0.360442109 -0.360442109 O 0.360442109 0.360442109 0.360442109 Writing output data file t.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.154E-04 0.106E-04 total cpu time spent up to now is 74.09 secs per-process dynamical memory: 46.9 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): 0.141E-03 0.160E-03 total cpu time spent up to now is 77.81 secs total energy = -63.51274947 Ry Harris-Foulkes estimate = -63.51302235 Ry estimated scf accuracy < 0.00105534 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 = 8.79E-06, avg # of iterations = 2.5 negative rho (up, down): 0.189E-03 0.194E-03 total cpu time spent up to now is 80.66 secs total energy = -63.51287434 Ry Harris-Foulkes estimate = -63.51284097 Ry estimated scf accuracy < 0.00014455 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): 0.375E-03 0.372E-03 total cpu time spent up to now is 83.72 secs total energy = -63.51291078 Ry Harris-Foulkes estimate = -63.51289109 Ry estimated scf accuracy < 0.00001984 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 = 1.65E-07, avg # of iterations = 2.0 negative rho (up, down): 0.241E-03 0.244E-03 total cpu time spent up to now is 86.67 secs total energy = -63.51291239 Ry Harris-Foulkes estimate = -63.51291314 Ry estimated scf accuracy < 0.00000071 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 = 5.94E-09, avg # of iterations = 2.5 negative rho (up, down): 0.129E-03 0.134E-03 total cpu time spent up to now is 90.05 secs total energy = -63.51291366 Ry Harris-Foulkes estimate = -63.51291263 Ry estimated scf accuracy < 0.00000013 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 = 1.09E-09, avg # of iterations = 2.0 negative rho (up, down): 0.310E-05 0.466E-05 total cpu time spent up to now is 92.68 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -32.0565 -20.5149 -13.0961 -12.9699 -12.9699 -6.9148 -6.9148 -0.3411 1.0288 1.6459 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): -30.7608 -18.6458 -12.2288 -10.9912 -10.9912 -4.4697 -4.4697 -0.2266 1.4078 1.7685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ! total energy = -63.51291432 Ry Harris-Foulkes estimate = -63.51291368 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -113.94468892 Ry hartree contribution = 58.83844873 Ry xc contribution = -13.58618646 Ry ewald contribution = 5.17951233 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 = 0.01940468 0.01940468 0.01940468 atom 2 type 1 force = -0.01940468 -0.01940468 -0.01940468 Total force = 0.047532 Total SCF correction = 0.000164 number of scf cycles = 4 number of bfgs steps = 1 energy old = -63.5117240687 Ry energy new = -63.5129143238 Ry CASE: energy _new < energy _old new trust radius = 0.0151729121 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) O -0.357164219 -0.357164219 -0.357164219 O 0.357164219 0.357164219 0.357164219 Writing output data file t.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.519E-05 0.664E-05 total cpu time spent up to now is 95.83 secs per-process dynamical memory: 46.9 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): 0.316E-04 0.388E-04 total cpu time spent up to now is 99.01 secs total energy = -63.51329842 Ry Harris-Foulkes estimate = -63.51332573 Ry estimated scf accuracy < 0.00009596 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 = 8.00E-07, avg # of iterations = 2.0 negative rho (up, down): 0.402E-04 0.442E-04 total cpu time spent up to now is 103.27 secs total energy = -63.51330953 Ry Harris-Foulkes estimate = -63.51330714 Ry estimated scf accuracy < 0.00001230 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): 0.842E-04 0.892E-04 total cpu time spent up to now is 107.13 secs total energy = -63.51331234 Ry Harris-Foulkes estimate = -63.51331095 Ry estimated scf accuracy < 0.00000175 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 = 1.46E-08, avg # of iterations = 2.0 negative rho (up, down): 0.317E-05 0.494E-05 total cpu time spent up to now is 109.72 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -32.2902 -20.4217 -13.1247 -13.0670 -13.0670 -6.8337 -6.8337 -0.3395 1.1159 1.6428 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): -31.0031 -18.5537 -12.2490 -11.0890 -11.0890 -4.3856 -4.3856 -0.2225 1.4555 1.7681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ! total energy = -63.51331303 Ry Harris-Foulkes estimate = -63.51331255 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -114.44521482 Ry hartree contribution = 59.08123904 Ry xc contribution = -13.60534322 Ry ewald contribution = 5.45600597 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 = 0.00168442 0.00168442 0.00168442 atom 2 type 1 force = -0.00168442 -0.00168442 -0.00168442 Total force = 0.004126 Total SCF correction = 0.000648 SCF correction compared to forces is too large, reduce conv_thr number of scf cycles = 5 number of bfgs steps = 2 energy old = -63.5129143238 Ry energy new = -63.5133130331 Ry CASE: energy _new < energy _old new trust radius = 0.0014422826 bohr new conv_thr = 0.0000000168 Ry ATOMIC_POSITIONS (angstrom) O -0.356852634 -0.356852634 -0.356852634 O 0.356852634 0.356852634 0.356852634 Writing output data file t.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.345E-05 0.523E-05 total cpu time spent up to now is 112.77 secs per-process dynamical memory: 46.9 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 = 6.67E-09, avg # of iterations = 1.0 negative rho (up, down): 0.775E-05 0.932E-05 total cpu time spent up to now is 117.62 secs total energy = -63.51331621 Ry Harris-Foulkes estimate = -63.51331643 Ry estimated scf accuracy < 0.00000079 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 = 6.55E-09, avg # of iterations = 2.0 negative rho (up, down): 0.617E-05 0.781E-05 total cpu time spent up to now is 120.50 secs total energy = -63.51331632 Ry Harris-Foulkes estimate = -63.51331628 Ry estimated scf accuracy < 0.00000012 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 = 9.66E-10, avg # of iterations = 2.0 negative rho (up, down): 0.317E-05 0.497E-05 total cpu time spent up to now is 123.79 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -32.3112 -20.4116 -13.1260 -13.0753 -13.0753 -6.8247 -6.8247 -0.3376 1.1225 1.6422 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): -31.0244 -18.5443 -12.2505 -11.0972 -11.0972 -4.3765 -4.3765 -0.2247 1.4563 1.7652 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 = -63.51331633 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -114.49251894 Ry hartree contribution = 59.10371408 Ry xc contribution = -13.60706929 Ry ewald contribution = 5.48255778 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00005144 0.00005144 0.00005144 atom 2 type 1 force = -0.00005144 -0.00005144 -0.00005144 Total force = 0.000126 Total SCF correction = 0.000074 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 = -63.5133163699 Ry ATOMIC_POSITIONS (angstrom) O -0.356852634 -0.356852634 -0.356852634 O 0.356852634 0.356852634 0.356852634 Writing output data file t.save PWSCF : 2m 5.11s CPU time, 2m15.80s wall time init_run : 2.31s CPU electrons : 106.58s CPU ( 6 calls, 17.763 s avg) update_pot : 6.70s CPU ( 5 calls, 1.340 s avg) forces : 5.66s CPU ( 6 calls, 0.944 s avg) Called by init_run: wfcinit : 0.09s CPU potinit : 1.18s CPU Called by electrons: c_bands : 16.77s CPU ( 36 calls, 0.466 s avg) sum_band : 37.63s CPU ( 36 calls, 1.045 s avg) v_of_rho : 35.36s CPU ( 40 calls, 0.884 s avg) v_h : 1.75s CPU ( 40 calls, 0.044 s avg) v_xc : 33.61s CPU ( 40 calls, 0.840 s avg) newd : 9.84s CPU ( 40 calls, 0.246 s avg) mix_rho : 4.48s CPU ( 36 calls, 0.125 s avg) Called by c_bands: init_us_2 : 0.13s CPU ( 158 calls, 0.001 s avg) regterg : 16.65s CPU ( 72 calls, 0.231 s avg) Called by sum_band: sum_band:bec : 0.00s CPU ( 72 calls, 0.000 s avg) addusdens : 10.34s CPU ( 36 calls, 0.287 s avg) Called by *egterg: h_psi : 11.62s CPU ( 281 calls, 0.041 s avg) s_psi : 0.27s CPU ( 281 calls, 0.001 s avg) g_psi : 0.05s CPU ( 207 calls, 0.000 s avg) rdiaghg : 0.67s CPU ( 265 calls, 0.003 s avg) regterg:over : 0.91s CPU ( 207 calls, 0.004 s avg) regterg:upda : 0.86s CPU ( 207 calls, 0.004 s avg) regterg:last : 0.19s CPU ( 79 calls, 0.002 s avg) rdiaghg:chol : 0.08s CPU ( 265 calls, 0.000 s avg) rdiaghg:inve : 0.00s CPU ( 265 calls, 0.000 s avg) rdiaghg:para : 0.12s CPU ( 530 calls, 0.000 s avg) Called by h_psi: h_psi:vloc : 8.06s CPU ( 281 calls, 0.029 s avg) h_psi:vnl : 3.54s CPU ( 281 calls, 0.013 s avg) add_vuspsi : 0.83s CPU ( 281 calls, 0.003 s avg) General routines calbec : 3.87s CPU ( 401 calls, 0.010 s avg) cft3s : 44.27s CPU ( 3756 calls, 0.012 s avg) interpolate : 6.43s CPU ( 152 calls, 0.042 s avg) davcio : 0.00s CPU ( 230 calls, 0.000 s avg) Parallel routines fft_scatter : 15.53s CPU ( 3756 calls, 0.004 s avg)