Program PWSCF v.4.1.2 starts ... Today is 3Dec2010 at 17:55:55 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: Too few electrons for parallel algorithm we need at least as many bands as SQRT(nproc) a serial algorithm will be used 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 = 1 number of atomic types = 1 number of electrons = 6.00 (up: 4.00, down: 2.00) number of Kohn-Sham states= 6 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) 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) = ( 0.0000000 0.0000000 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 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 0.10 Mb ( 1092, 6) NL pseudopotentials 0.13 Mb ( 1092, 8) 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 0.20 Mb ( 1092, 24) Each subspace H/S matrix 0.00 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Arrays for rho mixing 19.93 Mb ( 163296, 8) Initial potential from superposition of free atoms starting charge 6.00000, renormalised to 6.00000 negative rho (up, down): 0.680E-05 0.680E-05 Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 2.24 secs per-process dynamical memory: 28.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 negative rho (up, down): 0.476E-05 0.374E-05 total cpu time spent up to now is 4.59 secs total energy = -31.47519037 Ry Harris-Foulkes estimate = -31.39381492 Ry estimated scf accuracy < 0.14286235 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 = 2.38E-03, avg # of iterations = 1.0 negative rho (up, down): 0.651E-03 0.897E-03 total cpu time spent up to now is 6.70 secs total energy = -31.54167342 Ry Harris-Foulkes estimate = -31.47701956 Ry estimated scf accuracy < 0.05203683 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 2.0 negative rho (up, down): 0.407E-03 0.531E-03 total cpu time spent up to now is 8.74 secs total energy = -31.54705685 Ry Harris-Foulkes estimate = -31.54648313 Ry estimated scf accuracy < 0.00056639 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.44E-06, avg # of iterations = 8.0 negative rho (up, down): 0.279E-03 0.289E-03 total cpu time spent up to now is 10.88 secs total energy = -31.54722384 Ry Harris-Foulkes estimate = -31.54713398 Ry estimated scf accuracy < 0.00014528 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 5 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 4.5 negative rho (up, down): 0.153E-03 0.159E-03 total cpu time spent up to now is 12.96 secs total energy = -31.54724892 Ry Harris-Foulkes estimate = -31.54724711 Ry estimated scf accuracy < 0.00000121 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 6 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 2.5 negative rho (up, down): 0.860E-04 0.854E-04 total cpu time spent up to now is 15.08 secs total energy = -31.54725049 Ry Harris-Foulkes estimate = -31.54724946 Ry estimated scf accuracy < 0.00000035 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 7 ecut= 40.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 2.0 negative rho (up, down): 0.399E-05 0.218E-05 total cpu time spent up to now is 16.79 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -25.0737 -10.8154 -10.8154 -8.5662 -0.5013 1.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 8731 PWs) bands (ev): -21.1928 -7.4062 -5.9430 -5.9428 -0.3313 1.6555 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ! total energy = -31.54725078 Ry Harris-Foulkes estimate = -31.54725062 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -39.43191728 Ry hartree contribution = 20.97204480 Ry xc contribution = -6.70345897 Ry ewald contribution = -6.38391933 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell convergence has been achieved in 7 iterations Writing output data file t.save PWSCF : 17.07s CPU time, 18.96s wall time init_run : 2.16s CPU electrons : 14.55s CPU Called by init_run: wfcinit : 0.06s CPU potinit : 1.15s CPU Called by electrons: c_bands : 1.31s CPU ( 7 calls, 0.187 s avg) sum_band : 3.08s CPU ( 7 calls, 0.440 s avg) v_of_rho : 6.90s CPU ( 8 calls, 0.863 s avg) v_h : 0.36s CPU ( 8 calls, 0.045 s avg) v_xc : 6.54s CPU ( 8 calls, 0.818 s avg) newd : 1.38s CPU ( 8 calls, 0.172 s avg) mix_rho : 0.94s CPU ( 7 calls, 0.135 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 30 calls, 0.001 s avg) regterg : 1.30s CPU ( 14 calls, 0.093 s avg) Called by sum_band: sum_band:bec : 0.00s CPU ( 14 calls, 0.000 s avg) addusdens : 1.43s CPU ( 7 calls, 0.205 s avg) Called by *egterg: h_psi : 1.14s CPU ( 71 calls, 0.016 s avg) s_psi : 0.01s CPU ( 71 calls, 0.000 s avg) g_psi : 0.00s CPU ( 55 calls, 0.000 s avg) rdiaghg : 0.03s CPU ( 69 calls, 0.000 s avg) regterg:over : 0.07s CPU ( 55 calls, 0.001 s avg) regterg:upda : 0.05s CPU ( 55 calls, 0.001 s avg) regterg:last : 0.02s CPU ( 17 calls, 0.001 s avg) Called by h_psi: h_psi:vloc : 0.98s CPU ( 71 calls, 0.014 s avg) h_psi:vnl : 0.16s CPU ( 71 calls, 0.002 s avg) add_vuspsi : 0.01s CPU ( 71 calls, 0.000 s avg) General routines calbec : 0.34s CPU ( 85 calls, 0.004 s avg) cft3s : 7.82s CPU ( 575 calls, 0.014 s avg) interpolate : 1.21s CPU ( 30 calls, 0.040 s avg) davcio : 0.00s CPU ( 44 calls, 0.000 s avg) Parallel routines fft_scatter : 2.42s CPU ( 575 calls, 0.004 s avg)