Program PWSCF v.4.1 starts on 9Sep2009 at 16: 9:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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... Warning: card &IONS ignored Warning: card / ignored Warning: card &EE ignored Warning: card WHICH_COMPENSATION='MARTYNA-TUCKERMAN' ignored Warning: card / ignored file N.pbe-paw_kj.UPF: wavefunction(s) 2P renormalized gamma-point specific algorithms are used bravais-lattice index = 1 lattice parameter (a_0) = 12.0000 a.u. unit-cell volume = 1728.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) 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 N read from file N.pbe-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: BESSEL Using radial grid of 1085 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 H read from file H.pbe-paw_kj.UPF Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 1.00000 N( 1.00) H 1.00 1.00000 H( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 ) 3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 ) 4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 ) 5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 ) 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 = 437.7075 ( 19201 G-vectors) FFT grid: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 2401, 8) NL pseudopotentials 0.59 Mb ( 2401, 16) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.15 Mb ( 19201) G-vector shells 0.00 Mb ( 368) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 2401, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 16, 8) Arrays for rho mixing 11.12 Mb ( 91125, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000542 starting charge 8.99996, renormalised to 8.00000 negative rho (up, down): 0.482E-03 0.000E+00 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 1.00 secs per-process dynamical memory: 18.0 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.313E-02 0.000E+00 total cpu time spent up to now is 1.26 secs total energy = -31.86634286 Ry Harris-Foulkes estimate = -33.54295088 Ry estimated scf accuracy < 2.22637098 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.572E-02 0.000E+00 total cpu time spent up to now is 1.54 secs total energy = -32.46965135 Ry Harris-Foulkes estimate = -32.84638527 Ry estimated scf accuracy < 0.66739080 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-03, avg # of iterations = 2.0 negative rho (up, down): 0.120E-01 0.000E+00 total cpu time spent up to now is 1.80 secs total energy = -32.60327993 Ry Harris-Foulkes estimate = -32.61003736 Ry estimated scf accuracy < 0.01228615 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 4.0 negative rho (up, down): 0.102E-01 0.000E+00 total cpu time spent up to now is 2.10 secs total energy = -32.60524514 Ry Harris-Foulkes estimate = -32.60590629 Ry estimated scf accuracy < 0.00125715 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 2.38 secs total energy = -32.60537806 Ry Harris-Foulkes estimate = -32.60539886 Ry estimated scf accuracy < 0.00004264 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 4.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 2.68 secs total energy = -32.60538245 Ry Harris-Foulkes estimate = -32.60538360 Ry estimated scf accuracy < 0.00000321 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 1.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 2.91 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -27.0635 -15.8167 -15.8167 -15.8167 -1.2003 2.3349 2.3349 2.3349 highest occupied, lowest unoccupied level (ev): -15.8167 -1.2003 ! total energy = -32.60538255 Ry Harris-Foulkes estimate = -32.60538256 Ry estimated scf accuracy < 0.00000003 Ry total all-electron energy = -113.904184 Ry The total energy is the sum of the following terms: one-electron contribution = -48.67516327 Ry hartree contribution = 24.14773070 Ry xc contribution = -8.20118702 Ry ewald contribution = 8.44118561 Ry one-center paw contrib. = -8.31794858 Ry charge density inside the Wigner-Seitz cell: 8.00000000 reference position (x0): 0.00000000 0.00000000 0.00000000 bohr Dipole moments (with respect to x0): Elect 0.0000 0.0000 0.0000 au, 0.0000 0.0000 0.0000 Debye Ionic 0.0000 0.0000 0.0000 au, 0.0000 0.0000 0.0000 Debye Total 0.0000 0.0000 0.0000 au, 0.0000 0.0000 0.0000 Debye Electrons quadrupole moment -21.94556604 a.u. Ions quadrupole moment 12.00000000 a.u. Total quadrupole moment -9.94556604 a.u. ********* MAKOV-PAYNE CORRECTION ********* Makov-Payne correction with Madelung constant = 2.8373 Makov-Payne correction 0.23644167 Ry = 3.217 eV (1st order, 1/a0) 0.02410873 Ry = 0.328 eV (2nd order, 1/a0^3) 0.26055040 Ry = 3.545 eV (total) ! Total+Makov-Payne energy = -32.34483215 Ry Corrected vacuum level = 5.58709386 eV convergence has been achieved in 7 iterations Writing output data file pwscf.save PWSCF : 2.99s CPU time, 3.12s wall time init_run : 0.69s CPU electrons : 1.92s CPU Called by init_run: wfcinit : 0.02s CPU potinit : 0.15s CPU Called by electrons: c_bands : 0.32s CPU ( 7 calls, 0.046 s avg) sum_band : 0.29s CPU ( 7 calls, 0.041 s avg) v_of_rho : 0.62s CPU ( 8 calls, 0.078 s avg) newd : 0.20s CPU ( 8 calls, 0.025 s avg) mix_rho : 0.11s CPU ( 7 calls, 0.016 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 15 calls, 0.001 s avg) regterg : 0.31s CPU ( 7 calls, 0.044 s avg) Called by *egterg: h_psi : 0.27s CPU ( 25 calls, 0.011 s avg) s_psi : 0.00s CPU ( 25 calls, 0.000 s avg) g_psi : 0.01s CPU ( 17 calls, 0.001 s avg) rdiaghg : 0.00s CPU ( 24 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 25 calls, 0.000 s avg) General routines calbec : 0.00s CPU ( 32 calls, 0.000 s avg) cft3 : 0.22s CPU ( 96 calls, 0.002 s avg) cft3s : 0.25s CPU ( 200 calls, 0.001 s avg) davcio : 0.00s CPU ( 7 calls, 0.000 s avg) PAW routines PAW_pot : 0.48s CPU ( 8 calls, 0.060 s avg) PAW_ddot : 0.07s CPU ( 57 calls, 0.001 s avg) PAW_symme : 0.00s CPU ( 8 calls, 0.000 s avg)