Program PWSCF v.4.1 starts on 9Sep2009 at 13:10:16 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... file N.pbe-paw_kj.UPF: wavefunction(s) 2P renormalized gamma-point specific algorithms are used bravais-lattice index = 1 lattice parameter (a_0) = 20.0000 a.u. unit-cell volume = 8000.0000 (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) nstep = 50 celldm(1)= 20.000000 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) = ( 0.0500000 0.0500000 0.0500000 ) 3 H tau( 3) = ( -0.0500000 -0.0500000 0.0500000 ) 4 H tau( 4) = ( -0.0500000 0.0500000 -0.0500000 ) 5 H tau( 5) = ( 0.0500000 -0.0500000 -0.0500000 ) 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 = 1215.8542 ( 88755 G-vectors) FFT grid: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 11060, 8) NL pseudopotentials 2.70 Mb ( 11060, 16) Each V/rho on FFT grid 5.70 Mb ( 373248) Each G-vector array 0.68 Mb ( 88755) G-vector shells 0.01 Mb ( 1015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.70 Mb ( 11060, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 16, 8) Arrays for rho mixing 45.56 Mb ( 373248, 8) alpha, beta MT = 2.00000000000000 0.250000000000000 Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.009166 starting charge 8.99996, renormalised to 8.00000 negative rho (up, down): 0.815E-02 0.000E+00 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 7.62 secs per-process dynamical memory: 48.4 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.176E-01 0.000E+00 total cpu time spent up to now is 14.12 secs total energy = -31.58597287 Ry Harris-Foulkes estimate = -33.29662532 Ry estimated scf accuracy < 2.26924556 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.236E-01 0.000E+00 total cpu time spent up to now is 20.64 secs total energy = -32.20544099 Ry Harris-Foulkes estimate = -32.59163474 Ry estimated scf accuracy < 0.68298022 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-03, avg # of iterations = 2.0 negative rho (up, down): 0.337E-01 0.000E+00 total cpu time spent up to now is 26.39 secs total energy = -32.33949808 Ry Harris-Foulkes estimate = -32.34702446 Ry estimated scf accuracy < 0.01425146 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 5.0 negative rho (up, down): 0.301E-01 0.000E+00 total cpu time spent up to now is 34.05 secs total energy = -32.34399961 Ry Harris-Foulkes estimate = -32.34523519 Ry estimated scf accuracy < 0.00252042 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-05, avg # of iterations = 3.0 negative rho (up, down): 0.304E-01 0.000E+00 total cpu time spent up to now is 40.25 secs total energy = -32.34411626 Ry Harris-Foulkes estimate = -32.34412846 Ry estimated scf accuracy < 0.00003984 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 3.0 negative rho (up, down): 0.306E-01 0.000E+00 total cpu time spent up to now is 47.30 secs total energy = -32.34412482 Ry Harris-Foulkes estimate = -32.34415344 Ry estimated scf accuracy < 0.00006558 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 2.0 negative rho (up, down): 0.306E-01 0.000E+00 total cpu time spent up to now is 53.17 secs total energy = -32.34413037 Ry Harris-Foulkes estimate = -32.34413073 Ry estimated scf accuracy < 0.00000111 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 2.0 negative rho (up, down): 0.306E-01 0.000E+00 total cpu time spent up to now is 58.94 secs total energy = -32.34413048 Ry Harris-Foulkes estimate = -32.34413051 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 1.0 negative rho (up, down): 0.306E-01 0.000E+00 total cpu time spent up to now is 63.96 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -33.6592 -22.4000 -22.4000 -22.4000 -6.5559 -4.3446 -4.3446 -4.3446 highest occupied, lowest unoccupied level (ev): -22.4000 -6.5559 ! total energy = -32.34413042 Ry Harris-Foulkes estimate = -32.34413049 Ry estimated scf accuracy < 0.00000010 Ry total all-electron energy = -113.642932 Ry The total energy is the sum of the following terms: one-electron contribution = -82.06198095 Ry hartree contribution = 38.91091808 Ry xc contribution = -8.21142029 Ry ewald contribution = 27.33665144 Ry one-center paw contrib. = -8.31829869 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.306E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.15468875 0.15468875 0.15468875 atom 3 type 2 force = -0.15468875 -0.15468875 0.15468875 atom 4 type 2 force = -0.15468875 0.15468875 -0.15468875 atom 5 type 2 force = 0.15468875 -0.15468875 -0.15468875 Total force = 0.535858 Total SCF correction = 0.000204 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -32.3441304189 Ry new trust radius = 0.5000000000 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.144337567 1.144337567 1.144337567 H -1.144337567 -1.144337567 1.144337567 H -1.144337567 1.144337567 -1.144337567 H 1.144337567 -1.144337567 -1.144337567 Writing output data file NH4+.save Check: negative starting charge= -0.009166 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.008918 negative rho (up, down): 0.206E-01 0.000E+00 total cpu time spent up to now is 71.19 secs per-process dynamical memory: 48.1 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 14.0 negative rho (up, down): 0.209E-01 0.000E+00 total cpu time spent up to now is 83.84 secs total energy = -32.41499247 Ry Harris-Foulkes estimate = -32.47269877 Ry estimated scf accuracy < 0.08695611 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.0 negative rho (up, down): 0.210E-01 0.000E+00 total cpu time spent up to now is 89.53 secs total energy = -32.43829848 Ry Harris-Foulkes estimate = -32.46711671 Ry estimated scf accuracy < 0.05563791 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 2.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 95.21 secs total energy = -32.44971623 Ry Harris-Foulkes estimate = -32.44963197 Ry estimated scf accuracy < 0.00033393 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-06, avg # of iterations = 4.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 101.96 secs total energy = -32.44979302 Ry Harris-Foulkes estimate = -32.44979646 Ry estimated scf accuracy < 0.00001515 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 1.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 107.33 secs total energy = -32.44979165 Ry Harris-Foulkes estimate = -32.44979415 Ry estimated scf accuracy < 0.00000583 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-08, avg # of iterations = 1.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 112.76 secs total energy = -32.44979228 Ry Harris-Foulkes estimate = -32.44979231 Ry estimated scf accuracy < 0.00000011 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 2.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 118.18 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -31.3916 -20.6946 -20.6946 -20.6946 -7.1017 -4.9631 -4.9631 -4.9631 highest occupied, lowest unoccupied level (ev): -20.6946 -7.1017 ! total energy = -32.44979231 Ry Harris-Foulkes estimate = -32.44979231 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -113.748594 Ry The total energy is the sum of the following terms: one-electron contribution = -76.78996575 Ry hartree contribution = 36.52742817 Ry xc contribution = -7.77307453 Ry ewald contribution = 23.88862537 Ry one-center paw contrib. = -8.30280556 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.224E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.01147641 -0.01147641 -0.01147641 atom 3 type 2 force = 0.01147641 0.01147641 -0.01147641 atom 4 type 2 force = 0.01147641 -0.01147641 0.01147641 atom 5 type 2 force = -0.01147641 0.01147641 0.01147641 Total force = 0.039755 Total SCF correction = 0.000052 number of scf cycles = 2 number of bfgs steps = 1 energy old = -32.3441304189 Ry energy new = -32.4497923064 Ry CASE: energy _new < energy _old new trust radius = 0.0345331430 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.134368708 1.134368708 1.134368708 H -1.134368708 -1.134368708 1.134368708 H -1.134368708 1.134368708 -1.134368708 H 1.134368708 -1.134368708 -1.134368708 Writing output data file NH4+.save Check: negative starting charge= -0.008918 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.009057 negative rho (up, down): 0.230E-01 0.000E+00 total cpu time spent up to now is 125.43 secs per-process dynamical memory: 48.1 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 0.230E-01 0.000E+00 total cpu time spent up to now is 132.75 secs total energy = -32.45060155 Ry Harris-Foulkes estimate = -32.45076275 Ry estimated scf accuracy < 0.00025909 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-06, avg # of iterations = 2.0 negative rho (up, down): 0.231E-01 0.000E+00 total cpu time spent up to now is 138.84 secs total energy = -32.45066795 Ry Harris-Foulkes estimate = -32.45074713 Ry estimated scf accuracy < 0.00015182 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 2.0 negative rho (up, down): 0.231E-01 0.000E+00 total cpu time spent up to now is 144.55 secs total energy = -32.45070017 Ry Harris-Foulkes estimate = -32.45069984 Ry estimated scf accuracy < 0.00000139 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 2.0 negative rho (up, down): 0.231E-01 0.000E+00 total cpu time spent up to now is 149.73 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -31.5351 -20.8036 -20.8036 -20.8036 -7.0521 -4.9024 -4.9024 -4.9024 highest occupied, lowest unoccupied level (ev): -20.8036 -7.0521 ! total energy = -32.45070046 Ry Harris-Foulkes estimate = -32.45070048 Ry estimated scf accuracy < 0.00000004 Ry total all-electron energy = -113.749502 Ry The total energy is the sum of the following terms: one-electron contribution = -77.12214729 Ry hartree contribution = 36.67672504 Ry xc contribution = -7.80027067 Ry ewald contribution = 24.09855919 Ry one-center paw contrib. = -8.30356672 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.231E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00366803 -0.00366803 -0.00366803 atom 3 type 2 force = 0.00366803 0.00366803 -0.00366803 atom 4 type 2 force = 0.00366803 -0.00366803 0.00366803 atom 5 type 2 force = -0.00366803 0.00366803 0.00366803 Total force = 0.012706 Total SCF correction = 0.000025 number of scf cycles = 3 number of bfgs steps = 2 energy old = -32.4497923064 Ry energy new = -32.4507004613 Ry CASE: energy _new < energy _old new trust radius = 0.0162221491 bohr new conv_thr = 0.0000000367 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129685777 1.129685777 1.129685777 H -1.129685777 -1.129685777 1.129685777 H -1.129685777 1.129685777 -1.129685777 H 1.129685777 -1.129685777 -1.129685777 Writing output data file NH4+.save Check: negative starting charge= -0.009057 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.009127 negative rho (up, down): 0.234E-01 0.000E+00 total cpu time spent up to now is 157.00 secs per-process dynamical memory: 48.1 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 0.234E-01 0.000E+00 total cpu time spent up to now is 163.92 secs total energy = -32.45077680 Ry Harris-Foulkes estimate = -32.45081258 Ry estimated scf accuracy < 0.00005757 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-07, avg # of iterations = 2.0 negative rho (up, down): 0.234E-01 0.000E+00 total cpu time spent up to now is 169.59 secs total energy = -32.45079152 Ry Harris-Foulkes estimate = -32.45080855 Ry estimated scf accuracy < 0.00003244 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 2.0 negative rho (up, down): 0.235E-01 0.000E+00 total cpu time spent up to now is 175.30 secs total energy = -32.45079840 Ry Harris-Foulkes estimate = -32.45079839 Ry estimated scf accuracy < 0.00000032 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-09, avg # of iterations = 2.0 negative rho (up, down): 0.235E-01 0.000E+00 total cpu time spent up to now is 180.50 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -31.6039 -20.8560 -20.8560 -20.8560 -7.0299 -4.8754 -4.8754 -4.8754 highest occupied, lowest unoccupied level (ev): -20.8560 -7.0299 ! total energy = -32.45079847 Ry Harris-Foulkes estimate = -32.45079847 Ry estimated scf accuracy < 9.8E-09 Ry total all-electron energy = -113.749600 Ry The total energy is the sum of the following terms: one-electron contribution = -77.27949226 Ry hartree contribution = 36.74729472 Ry xc contribution = -7.81312805 Ry ewald contribution = 24.19845590 Ry one-center paw contrib. = -8.30392878 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.235E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00015775 0.00015775 0.00015775 atom 3 type 2 force = -0.00015775 -0.00015775 0.00015775 atom 4 type 2 force = -0.00015775 0.00015775 -0.00015775 atom 5 type 2 force = 0.00015775 -0.00015775 -0.00015775 Total force = 0.000546 Total SCF correction = 0.000006 bfgs converged in 4 scf cycles and 3 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -32.4507984669 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129685777 1.129685777 1.129685777 H -1.129685777 -1.129685777 1.129685777 H -1.129685777 1.129685777 -1.129685777 H 1.129685777 -1.129685777 -1.129685777 Writing output data file NH4+.save PWSCF : 3m 4.36s CPU time, 3m11.78s wall time init_run : 6.86s CPU electrons : 151.12s CPU ( 4 calls, 37.781 s avg) update_pot : 7.92s CPU ( 3 calls, 2.639 s avg) forces : 14.49s CPU ( 4 calls, 3.622 s avg) Called by init_run: wfcinit : 0.51s CPU potinit : 2.06s CPU Called by electrons: c_bands : 61.35s CPU ( 24 calls, 2.556 s avg) sum_band : 25.01s CPU ( 24 calls, 1.042 s avg) v_of_rho : 40.87s CPU ( 28 calls, 1.460 s avg) newd : 17.55s CPU ( 28 calls, 0.627 s avg) mix_rho : 5.83s CPU ( 24 calls, 0.243 s avg) Called by c_bands: init_us_2 : 0.85s CPU ( 49 calls, 0.017 s avg) regterg : 60.54s CPU ( 24 calls, 2.523 s avg) Called by *egterg: h_psi : 57.90s CPU ( 93 calls, 0.623 s avg) s_psi : 0.41s CPU ( 93 calls, 0.004 s avg) g_psi : 0.55s CPU ( 68 calls, 0.008 s avg) rdiaghg : 0.04s CPU ( 89 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.40s CPU ( 93 calls, 0.004 s avg) General routines calbec : 0.59s CPU ( 133 calls, 0.004 s avg) cft3 : 37.28s CPU ( 387 calls, 0.096 s avg) cft3s : 57.87s CPU ( 714 calls, 0.081 s avg) davcio : 0.00s CPU ( 24 calls, 0.000 s avg) PAW routines PAW_pot : 6.15s CPU ( 28 calls, 0.220 s avg) PAW_ddot : 0.92s CPU ( 200 calls, 0.005 s avg) PAW_symme : 0.01s CPU ( 25 calls, 0.000 s avg)