Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:27:26 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 bravais-lattice index = 1 lattice parameter (a_0) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 6.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.2500 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) 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 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 15.99994 O ( 1.00) Starting magnetic structure atomic species magnetization O 0.000 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 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 G cutoff = 506.6059 ( 23917 G-vectors) FFT grid: ( 48, 48, 48) G cutoff = 253.3030 ( 8440 G-vectors) smooth grid: ( 32, 32, 32) Occupations read from input Spin-up 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 Spin-down 1.0000 0.3333 0.3333 0.3333 0.0000 0.0000 Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6) NL pseudopotentials 0.13 Mb ( 1052, 8) Each V/rho on FFT grid 3.38 Mb ( 110592, 2) Each G-vector array 0.18 Mb ( 23917) G-vector shells 0.00 Mb ( 424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 1052, 24) Each subspace H/S matrix 0.00 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Arrays for rho mixing 13.50 Mb ( 110592, 8) Initial potential from superposition of free atoms starting charge 6.00000, renormalised to 6.00000 negative rho (up, down): 0.373E-05 0.373E-05 Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 0.75 secs per-process dynamical memory: 23.9 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 negative rho (up, down): 0.339E-05 0.244E-05 total cpu time spent up to now is 1.15 secs total energy = -31.42254110 Ry Harris-Foulkes estimate = -31.37476882 Ry estimated scf accuracy < 0.07309526 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 1.0 negative rho (up, down): 0.478E-02 0.771E-02 total cpu time spent up to now is 1.47 secs total energy = -31.48686160 Ry Harris-Foulkes estimate = -31.42287798 Ry estimated scf accuracy < 0.04338329 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 3 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 1.5 negative rho (up, down): 0.359E-02 0.540E-02 total cpu time spent up to now is 1.81 secs total energy = -31.49073516 Ry Harris-Foulkes estimate = -31.49015573 Ry estimated scf accuracy < 0.00031332 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 4 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 5.22E-06, avg # of iterations = 7.0 negative rho (up, down): 0.277E-02 0.354E-02 total cpu time spent up to now is 2.16 secs total energy = -31.49118470 Ry Harris-Foulkes estimate = -31.49084501 Ry estimated scf accuracy < 0.00003999 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 5 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 6.66E-07, avg # of iterations = 2.0 negative rho (up, down): 0.199E-02 0.227E-02 total cpu time spent up to now is 2.51 secs total energy = -31.49107595 Ry Harris-Foulkes estimate = -31.49120650 Ry estimated scf accuracy < 0.00001143 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 6 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 2.0 negative rho (up, down): 0.134E-02 0.152E-02 total cpu time spent up to now is 2.86 secs total energy = -31.49106150 Ry Harris-Foulkes estimate = -31.49108067 Ry estimated scf accuracy < 0.00000085 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 7 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.0 negative rho (up, down): 0.896E-03 0.101E-02 total cpu time spent up to now is 3.22 secs total energy = -31.49110104 Ry Harris-Foulkes estimate = -31.49106225 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 8 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 6.35E-10, avg # of iterations = 2.5 negative rho (up, down): 0.588E-03 0.658E-03 total cpu time spent up to now is 3.58 secs total energy = -31.49108425 Ry Harris-Foulkes estimate = -31.49110149 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 9 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 2.0 negative rho (up, down): 0.368E-03 0.422E-03 total cpu time spent up to now is 3.94 secs total energy = -31.49105618 Ry Harris-Foulkes estimate = -31.49108434 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 10 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.5 negative rho (up, down): 0.229E-03 0.270E-03 total cpu time spent up to now is 4.32 secs total energy = -31.49104044 Ry Harris-Foulkes estimate = -31.49105626 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 11 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.5 negative rho (up, down): 0.141E-03 0.166E-03 total cpu time spent up to now is 4.70 secs total energy = -31.49104694 Ry Harris-Foulkes estimate = -31.49104046 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 12 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.5 negative rho (up, down): 0.881E-04 0.991E-04 total cpu time spent up to now is 5.08 secs total energy = -31.49105207 Ry Harris-Foulkes estimate = -31.49104698 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 13 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.5 negative rho (up, down): 0.570E-04 0.572E-04 total cpu time spent up to now is 5.46 secs total energy = -31.49105167 Ry Harris-Foulkes estimate = -31.49105209 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 14 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.0 negative rho (up, down): 0.386E-04 0.322E-04 total cpu time spent up to now is 5.84 secs total energy = -31.49104864 Ry Harris-Foulkes estimate = -31.49105167 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 15 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.5 negative rho (up, down): 0.275E-04 0.182E-04 total cpu time spent up to now is 6.22 secs total energy = -31.49104771 Ry Harris-Foulkes estimate = -31.49104864 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 16 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 2.0 negative rho (up, down): 0.112E-04 0.307E-06 87 2.000000 -2.000000 -2.000000 0.121219E-02 0.681097E-19 88 2.000000 -2.000000 2.000000 0.121219E-02 0.116296E-18 89 2.000000 2.000000 -2.000000 0.121219E-02 0.636263E-19 90 2.000000 2.000000 2.000000 0.121219E-02 0.798502E-20 total cpu time spent up to now is 6.57 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev): -24.6090 -9.5345 -9.5345 -9.5345 -0.6452 4.2820 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev): -21.2291 -6.3582 -6.3582 -6.3582 -0.4149 4.4495 highest occupied, lowest unoccupied level (ev): -6.3582 -0.6452 ! total energy = -31.49104734 Ry Harris-Foulkes estimate = -31.49104772 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.96127117 Ry hartree contribution = 17.29461681 Ry xc contribution = -6.61012198 Ry ewald contribution = -10.21427100 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell convergence has been achieved in 16 iterations entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -15.02 -0.00010210 0.00000000 0.00000000 -15.02 0.00 0.00 0.00000000 -0.00010210 0.00000000 0.00 -15.02 0.00 0.00000000 0.00000000 -0.00010210 0.00 0.00 -15.02 Writing output data file pwscf.save PWSCF : 7.00s CPU time, 7.23s wall time init_run : 0.70s CPU electrons : 5.82s CPU stress : 0.35s CPU Called by init_run: wfcinit : 0.01s CPU potinit : 0.24s CPU Called by electrons: c_bands : 0.39s CPU ( 16 calls, 0.025 s avg) sum_band : 1.09s CPU ( 16 calls, 0.068 s avg) v_of_rho : 3.33s CPU ( 17 calls, 0.196 s avg) newd : 0.45s CPU ( 17 calls, 0.026 s avg) mix_rho : 0.29s CPU ( 16 calls, 0.018 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 68 calls, 0.000 s avg) regterg : 0.38s CPU ( 32 calls, 0.012 s avg) Called by *egterg: h_psi : 0.30s CPU ( 118 calls, 0.003 s avg) s_psi : 0.00s CPU ( 118 calls, 0.000 s avg) g_psi : 0.01s CPU ( 84 calls, 0.000 s avg) rdiaghg : 0.02s CPU ( 116 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 118 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 152 calls, 0.000 s avg) cft3 : 1.28s CPU ( 494 calls, 0.003 s avg) cft3s : 0.27s CPU ( 732 calls, 0.000 s avg) interpolate : 0.26s CPU ( 66 calls, 0.004 s avg) davcio : 0.00s CPU ( 100 calls, 0.000 s avg)