Program PWSCF v.4.3b starts on 25Mar2011 at 7:48:18 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/wiki/index.php/Citing_Quantum-ESPRESSO 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.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized gamma-point specific algorithms are used Stick Mesh ---------- nst = 825, nstw = 139, nsts = 551 n.st n.stw n.sts n.g n.gw n.gs min 1649 277 1101 50541 3407 27609 max 1649 277 1101 50541 3407 27609 1649 277 1101 50541 3407 27609 bravais-lattice index = 1 lattice parameter (a_0) = 12.0000 a.u. unit-cell volume = 1728.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 5 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 144.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 nstep = 50 celldm(1)= 12.000000 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.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 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 PseudoPot. # 2 for C read from file C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 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) C 4.00 1.00000 C ( 1.00) 8 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.1880000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 525.2490 ( 25271 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 350.1660 ( 13805 G-vectors) smooth grid: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 1704, 5) NL pseudopotentials 0.42 Mb ( 1704, 16) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.19 Mb ( 25271) G-vector shells 0.00 Mb ( 440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 1704, 20) Each subspace H/S matrix 0.00 Mb ( 20, 20) Each matrix 0.00 Mb ( 16, 5) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.003742 starting charge 9.99996, renormalised to 10.00000 negative rho (up, down): 0.374E-02 0.000E+00 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 1.02 secs per-process dynamical memory: 18.4 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.555E-02 0.000E+00 total cpu time spent up to now is 1.18 secs total energy = -43.00807010 Ry Harris-Foulkes estimate = -43.14061336 Ry estimated scf accuracy < 0.20029312 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 4.0 negative rho (up, down): 0.112E-01 0.000E+00 total cpu time spent up to now is 1.35 secs total energy = -42.97491289 Ry Harris-Foulkes estimate = -43.21697522 Ry estimated scf accuracy < 0.66817576 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 3.0 negative rho (up, down): 0.494E-02 0.000E+00 total cpu time spent up to now is 1.52 secs total energy = -43.09483880 Ry Harris-Foulkes estimate = -43.09782214 Ry estimated scf accuracy < 0.00901782 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-05, avg # of iterations = 2.0 negative rho (up, down): 0.458E-02 0.000E+00 total cpu time spent up to now is 1.68 secs total energy = -43.09562790 Ry Harris-Foulkes estimate = -43.09613434 Ry estimated scf accuracy < 0.00127168 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 4.0 negative rho (up, down): 0.461E-02 0.000E+00 total cpu time spent up to now is 1.85 secs total energy = -43.09621590 Ry Harris-Foulkes estimate = -43.09642153 Ry estimated scf accuracy < 0.00075922 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-06, avg # of iterations = 1.0 negative rho (up, down): 0.462E-02 0.000E+00 total cpu time spent up to now is 2.01 secs total energy = -43.09620048 Ry Harris-Foulkes estimate = -43.09625691 Ry estimated scf accuracy < 0.00017931 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 3.0 negative rho (up, down): 0.463E-02 0.000E+00 total cpu time spent up to now is 2.18 secs total energy = -43.09625606 Ry Harris-Foulkes estimate = -43.09625705 Ry estimated scf accuracy < 0.00000649 Ry iteration # 8 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-08, avg # of iterations = 3.0 negative rho (up, down): 0.463E-02 0.000E+00 total cpu time spent up to now is 2.35 secs total energy = -43.09625744 Ry Harris-Foulkes estimate = -43.09625843 Ry estimated scf accuracy < 0.00000484 Ry iteration # 9 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-08, avg # of iterations = 2.0 negative rho (up, down): 0.463E-02 0.000E+00 total cpu time spent up to now is 2.49 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -27.9001 -13.4031 -10.8564 -10.8564 -8.5029 ! total energy = -43.09625703 Ry Harris-Foulkes estimate = -43.09625776 Ry estimated scf accuracy < 0.00000087 Ry The total energy is the sum of the following terms: one-electron contribution = -64.82535653 Ry hartree contribution = 33.55543359 Ry xc contribution = -9.77053437 Ry ewald contribution = -2.05579972 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.21570736 0.00000000 0.00000000 atom 2 type 1 force = 0.21570736 0.00000000 0.00000000 Total force = 0.215707 Total SCF correction = 0.001156 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -43.0962570332 Ry new trust radius = 0.2157073557 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) C 2.040292644 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003742 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003805 negative rho (up, down): 0.468E-02 0.000E+00 total cpu time spent up to now is 2.76 secs per-process dynamical memory: 27.8 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.519E-02 0.000E+00 total cpu time spent up to now is 2.95 secs total energy = -43.09141324 Ry Harris-Foulkes estimate = -43.10572516 Ry estimated scf accuracy < 0.02452257 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 2.0 negative rho (up, down): 0.495E-02 0.000E+00 total cpu time spent up to now is 3.12 secs total energy = -43.09631945 Ry Harris-Foulkes estimate = -43.09722632 Ry estimated scf accuracy < 0.00180438 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 2.0 negative rho (up, down): 0.488E-02 0.000E+00 total cpu time spent up to now is 3.28 secs total energy = -43.09663594 Ry Harris-Foulkes estimate = -43.09675941 Ry estimated scf accuracy < 0.00021879 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 3.0 negative rho (up, down): 0.484E-02 0.000E+00 total cpu time spent up to now is 3.45 secs total energy = -43.09666218 Ry Harris-Foulkes estimate = -43.09676860 Ry estimated scf accuracy < 0.00025345 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 2.0 negative rho (up, down): 0.486E-02 0.000E+00 total cpu time spent up to now is 3.61 secs total energy = -43.09670478 Ry Harris-Foulkes estimate = -43.09670529 Ry estimated scf accuracy < 0.00000127 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 4.0 negative rho (up, down): 0.486E-02 0.000E+00 total cpu time spent up to now is 3.79 secs total energy = -43.09670796 Ry Harris-Foulkes estimate = -43.09670969 Ry estimated scf accuracy < 0.00000443 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.0 negative rho (up, down): 0.485E-02 0.000E+00 total cpu time spent up to now is 3.93 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -29.6415 -13.3816 -11.8943 -11.8943 -8.2534 ! total energy = -43.09670853 Ry Harris-Foulkes estimate = -43.09670858 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = -68.53519702 Ry hartree contribution = 35.28985118 Ry xc contribution = -9.98589008 Ry ewald contribution = 0.13452739 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.27771037 0.00000000 0.00000000 atom 2 type 1 force = -0.27771037 0.00000000 0.00000000 Total force = 0.277710 Total SCF correction = 0.000133 number of scf cycles = 2 number of bfgs steps = 1 energy old = -43.0962570332 Ry energy new = -43.0967085331 Ry CASE: energy _new > energy _old new trust radius = 0.1089104891 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) C 2.147089511 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003805 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003773 negative rho (up, down): 0.484E-02 0.000E+00 total cpu time spent up to now is 4.21 secs per-process dynamical memory: 27.8 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.452E-02 0.000E+00 total cpu time spent up to now is 4.40 secs total energy = -43.10822796 Ry Harris-Foulkes estimate = -43.11217334 Ry estimated scf accuracy < 0.00672486 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-05, avg # of iterations = 2.0 negative rho (up, down): 0.466E-02 0.000E+00 total cpu time spent up to now is 4.56 secs total energy = -43.10959357 Ry Harris-Foulkes estimate = -43.10983939 Ry estimated scf accuracy < 0.00049850 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-06, avg # of iterations = 2.0 negative rho (up, down): 0.468E-02 0.000E+00 total cpu time spent up to now is 4.72 secs total energy = -43.10966953 Ry Harris-Foulkes estimate = -43.10974274 Ry estimated scf accuracy < 0.00013137 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 3.0 negative rho (up, down): 0.472E-02 0.000E+00 total cpu time spent up to now is 4.89 secs total energy = -43.10970232 Ry Harris-Foulkes estimate = -43.10971954 Ry estimated scf accuracy < 0.00004403 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 2.0 negative rho (up, down): 0.471E-02 0.000E+00 total cpu time spent up to now is 5.03 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.7622 -13.3826 -11.3566 -11.3566 -8.3885 ! total energy = -43.10970963 Ry Harris-Foulkes estimate = -43.10970973 Ry estimated scf accuracy < 0.00000025 Ry The total energy is the sum of the following terms: one-electron contribution = -66.62216225 Ry hartree contribution = 34.39259934 Ry xc contribution = -9.87287584 Ry ewald contribution = -1.00727088 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.01572215 0.00000000 0.00000000 atom 2 type 1 force = 0.01572215 0.00000000 0.00000000 Total force = 0.015722 Total SCF correction = 0.000228 number of scf cycles = 3 number of bfgs steps = 1 energy old = -43.0962570332 Ry energy new = -43.1097096290 Ry CASE: energy _new < energy _old new trust radius = 0.0085621693 bohr new conv_thr = 0.0000001572 Ry ATOMIC_POSITIONS (bohr) C 2.138527342 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003773 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003775 negative rho (up, down): 0.471E-02 0.000E+00 total cpu time spent up to now is 5.30 secs per-process dynamical memory: 27.8 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 0.474E-02 0.000E+00 total cpu time spent up to now is 5.47 secs total energy = -43.10975408 Ry Harris-Foulkes estimate = -43.10978276 Ry estimated scf accuracy < 0.00004732 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 2.0 negative rho (up, down): 0.473E-02 0.000E+00 total cpu time spent up to now is 5.63 secs total energy = -43.10976423 Ry Harris-Foulkes estimate = -43.10976717 Ry estimated scf accuracy < 0.00000537 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 2.0 negative rho (up, down): 0.472E-02 0.000E+00 total cpu time spent up to now is 5.79 secs total energy = -43.10976530 Ry Harris-Foulkes estimate = -43.10976538 Ry estimated scf accuracy < 0.00000021 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 3.0 negative rho (up, down): 0.472E-02 0.000E+00 total cpu time spent up to now is 5.97 secs total energy = -43.10976536 Ry Harris-Foulkes estimate = -43.10976566 Ry estimated scf accuracy < 0.00000114 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 3.0 negative rho (up, down): 0.472E-02 0.000E+00 total cpu time spent up to now is 6.11 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.8307 -13.3815 -11.3975 -11.3975 -8.3772 ! total energy = -43.10976532 Ry Harris-Foulkes estimate = -43.10976544 Ry estimated scf accuracy < 0.00000014 Ry The total energy is the sum of the following terms: one-electron contribution = -66.76957196 Ry hartree contribution = 34.46140091 Ry xc contribution = -9.88149198 Ry ewald contribution = -0.92010229 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00338233 0.00000000 0.00000000 atom 2 type 1 force = -0.00338233 0.00000000 0.00000000 Total force = 0.003382 Total SCF correction = 0.000432 SCF correction compared to forces is too large, reduce conv_thr number of scf cycles = 4 number of bfgs steps = 2 energy old = -43.1097096290 Ry energy new = -43.1097653153 Ry CASE: energy _new < energy _old new trust radius = 0.0015158784 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (bohr) C 2.140043220 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003775 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003775 negative rho (up, down): 0.472E-02 0.000E+00 total cpu time spent up to now is 6.38 secs per-process dynamical memory: 27.8 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 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 = 1.96E-08, avg # of iterations = 1.0 negative rho (up, down): 0.472E-02 0.000E+00 total cpu time spent up to now is 6.62 secs total energy = -43.10976725 Ry Harris-Foulkes estimate = -43.10976877 Ry estimated scf accuracy < 0.00000224 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 3.0 negative rho (up, down): 0.472E-02 0.000E+00 total cpu time spent up to now is 6.79 secs total energy = -43.10976734 Ry Harris-Foulkes estimate = -43.10976856 Ry estimated scf accuracy < 0.00000255 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 3.0 negative rho (up, down): 0.472E-02 0.000E+00 total cpu time spent up to now is 6.96 secs total energy = -43.10976795 Ry Harris-Foulkes estimate = -43.10976806 Ry estimated scf accuracy < 0.00000029 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 2.0 negative rho (up, down): 0.472E-02 0.000E+00 total cpu time spent up to now is 7.09 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.8190 -13.3823 -11.3907 -11.3907 -8.3784 ! total energy = -43.10976799 Ry Harris-Foulkes estimate = -43.10976799 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.74427384 Ry hartree contribution = 34.45022211 Ry xc contribution = -9.88012834 Ry ewald contribution = -0.93558792 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00002233 0.00000000 0.00000000 atom 2 type 1 force = -0.00002233 0.00000000 0.00000000 Total force = 0.000022 Total SCF correction = 0.000054 SCF correction compared to forces is too large, reduce conv_thr bfgs converged in 5 scf cycles and 3 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -43.1097679883 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) C 2.140043220 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 End final coordinates Writing output data file pwscf.save init_run : 0.94s CPU 0.95s WALL ( 1 calls) electrons : 4.84s CPU 4.98s WALL ( 5 calls) update_pot : 0.26s CPU 0.28s WALL ( 4 calls) forces : 0.39s CPU 0.39s WALL ( 5 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 1.04s CPU 1.05s WALL ( 31 calls) sum_band : 1.62s CPU 1.67s WALL ( 31 calls) v_of_rho : 0.50s CPU 0.51s WALL ( 35 calls) newd : 1.18s CPU 1.22s WALL ( 35 calls) mix_rho : 0.28s CPU 0.28s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 63 calls) regterg : 0.98s CPU 0.99s WALL ( 31 calls) Called by *egterg: h_psi : 0.87s CPU 0.88s WALL ( 117 calls) s_psi : 0.01s CPU 0.01s WALL ( 117 calls) g_psi : 0.02s CPU 0.02s WALL ( 85 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 111 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.01s WALL ( 117 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 168 calls) fft : 1.02s CPU 1.01s WALL ( 313 calls) ffts : 0.14s CPU 0.14s WALL ( 66 calls) fftw : 0.85s CPU 0.85s WALL ( 683 calls) interpolate : 0.43s CPU 0.44s WALL ( 66 calls) davcio : 0.00s CPU 0.00s WALL ( 30 calls) PWSCF : 6.97s CPU 7.26s WALL This run was terminated on: 7:48:26 25Mar2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=