Program PWSCF v.4.1 starts on 9Sep2009 at 13:21:17 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) = 24.0000 a.u. unit-cell volume = 13824.0000 (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)= 24.000000 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) = ( 0.0416667 0.0416667 0.0416667 ) 3 H tau( 3) = ( -0.0416667 -0.0416667 0.0416667 ) 4 H tau( 4) = ( -0.0416667 0.0416667 -0.0416667 ) 5 H tau( 5) = ( 0.0416667 -0.0416667 -0.0416667 ) 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 = 1750.8301 ( 153598 G-vectors) FFT grid: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.34 Mb ( 19201, 8) NL pseudopotentials 4.69 Mb ( 19201, 16) Each V/rho on FFT grid 11.12 Mb ( 729000) Each G-vector array 1.17 Mb ( 153598) G-vector shells 0.01 Mb ( 1463) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.69 Mb ( 19201, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 16, 8) Arrays for rho mixing 88.99 Mb ( 729000, 8) alpha, beta MT = 2.00000000000000 0.250000000000000 Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.013517 starting charge 8.99996, renormalised to 8.00000 negative rho (up, down): 0.120E-01 0.000E+00 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 13.99 secs per-process dynamical memory: 85.9 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): 0.242E-01 0.000E+00 total cpu time spent up to now is 25.00 secs total energy = -31.58658958 Ry Harris-Foulkes estimate = -33.29799156 Ry estimated scf accuracy < 2.27024507 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): 0.317E-01 0.000E+00 total cpu time spent up to now is 36.11 secs total energy = -32.20625908 Ry Harris-Foulkes estimate = -32.59290460 Ry estimated scf accuracy < 0.68378121 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-03, avg # of iterations = 2.0 negative rho (up, down): 0.432E-01 0.000E+00 total cpu time spent up to now is 46.10 secs total energy = -32.34045239 Ry Harris-Foulkes estimate = -32.34810252 Ry estimated scf accuracy < 0.01446679 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 5.0 negative rho (up, down): 0.392E-01 0.000E+00 total cpu time spent up to now is 58.52 secs total energy = -32.34493369 Ry Harris-Foulkes estimate = -32.34625240 Ry estimated scf accuracy < 0.00269466 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 3.0 negative rho (up, down): 0.395E-01 0.000E+00 total cpu time spent up to now is 69.20 secs total energy = -32.34507132 Ry Harris-Foulkes estimate = -32.34508632 Ry estimated scf accuracy < 0.00004629 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-07, avg # of iterations = 3.0 negative rho (up, down): 0.397E-01 0.000E+00 total cpu time spent up to now is 80.50 secs total energy = -32.34507818 Ry Harris-Foulkes estimate = -32.34511103 Ry estimated scf accuracy < 0.00007321 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-07, avg # of iterations = 2.0 negative rho (up, down): 0.397E-01 0.000E+00 total cpu time spent up to now is 90.74 secs total energy = -32.34508465 Ry Harris-Foulkes estimate = -32.34508499 Ry estimated scf accuracy < 0.00000104 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 2.0 negative rho (up, down): 0.397E-01 0.000E+00 total cpu time spent up to now is 101.09 secs total energy = -32.34508482 Ry Harris-Foulkes estimate = -32.34508488 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 1.0 negative rho (up, down): 0.397E-01 0.000E+00 total cpu time spent up to now is 109.99 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -33.6586 -22.4014 -22.4014 -22.4014 -6.5453 -4.3761 -4.3761 -4.3761 highest occupied, lowest unoccupied level (ev): -22.4014 -6.5453 ! total energy = -32.34508482 Ry Harris-Foulkes estimate = -32.34508483 Ry estimated scf accuracy < 0.00000003 Ry total all-electron energy = -113.643886 Ry The total energy is the sum of the following terms: one-electron contribution = -82.06407715 Ry hartree contribution = 38.91280825 Ry xc contribution = -8.21188522 Ry ewald contribution = 27.33665144 Ry one-center paw contrib. = -8.31858215 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.397E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.15451646 0.15451646 0.15451646 atom 3 type 2 force = -0.15451646 -0.15451646 0.15451646 atom 4 type 2 force = -0.15451646 0.15451646 -0.15451646 atom 5 type 2 force = 0.15451646 -0.15451646 -0.15451646 Total force = 0.535261 Total SCF correction = 0.000070 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -32.3450848239 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= -0.013517 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.013280 negative rho (up, down): 0.280E-01 0.000E+00 total cpu time spent up to now is 123.18 secs per-process dynamical memory: 86.8 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 = 13.0 negative rho (up, down): 0.279E-01 0.000E+00 total cpu time spent up to now is 142.45 secs total energy = -32.41550390 Ry Harris-Foulkes estimate = -32.47340633 Ry estimated scf accuracy < 0.08721285 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): 0.279E-01 0.000E+00 total cpu time spent up to now is 152.38 secs total energy = -32.43890747 Ry Harris-Foulkes estimate = -32.46782239 Ry estimated scf accuracy < 0.05582351 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-04, avg # of iterations = 2.0 negative rho (up, down): 0.294E-01 0.000E+00 total cpu time spent up to now is 162.30 secs total energy = -32.45035267 Ry Harris-Foulkes estimate = -32.45027140 Ry estimated scf accuracy < 0.00033716 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-06, avg # of iterations = 4.0 negative rho (up, down): 0.294E-01 0.000E+00 total cpu time spent up to now is 173.73 secs total energy = -32.45042841 Ry Harris-Foulkes estimate = -32.45043218 Ry estimated scf accuracy < 0.00001656 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 1.0 negative rho (up, down): 0.295E-01 0.000E+00 total cpu time spent up to now is 183.19 secs total energy = -32.45042688 Ry Harris-Foulkes estimate = -32.45042949 Ry estimated scf accuracy < 0.00000609 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-08, avg # of iterations = 1.0 negative rho (up, down): 0.295E-01 0.000E+00 total cpu time spent up to now is 192.12 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -31.3910 -20.6959 -20.6959 -20.6959 -7.0968 -4.9716 -4.9716 -4.9716 highest occupied, lowest unoccupied level (ev): -20.6959 -7.0968 ! total energy = -32.45042745 Ry Harris-Foulkes estimate = -32.45042749 Ry estimated scf accuracy < 0.00000008 Ry total all-electron energy = -113.749229 Ry The total energy is the sum of the following terms: one-electron contribution = -76.79128151 Ry hartree contribution = 36.52863066 Ry xc contribution = -7.77342486 Ry ewald contribution = 23.88862537 Ry one-center paw contrib. = -8.30297711 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.295E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.01169506 -0.01169506 -0.01169506 atom 3 type 2 force = 0.01169506 0.01169506 -0.01169506 atom 4 type 2 force = 0.01169506 -0.01169506 0.01169506 atom 5 type 2 force = -0.01169506 0.01169506 0.01169506 Total force = 0.040513 Total SCF correction = 0.000135 number of scf cycles = 2 number of bfgs steps = 1 energy old = -32.3450848239 Ry energy new = -32.4504274520 Ry CASE: energy _new < energy _old new trust radius = 0.0351812428 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.134181617 1.134181617 1.134181617 H -1.134181617 -1.134181617 1.134181617 H -1.134181617 1.134181617 -1.134181617 H 1.134181617 -1.134181617 -1.134181617 Writing output data file NH4+.save Check: negative starting charge= -0.013280 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.013463 negative rho (up, down): 0.301E-01 0.000E+00 total cpu time spent up to now is 205.52 secs per-process dynamical memory: 86.8 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): 0.302E-01 0.000E+00 total cpu time spent up to now is 217.93 secs total energy = -32.45126524 Ry Harris-Foulkes estimate = -32.45142936 Ry estimated scf accuracy < 0.00026569 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 2.0 negative rho (up, down): 0.303E-01 0.000E+00 total cpu time spent up to now is 228.50 secs total energy = -32.45133362 Ry Harris-Foulkes estimate = -32.45141499 Ry estimated scf accuracy < 0.00015635 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 2.0 negative rho (up, down): 0.304E-01 0.000E+00 total cpu time spent up to now is 238.46 secs total energy = -32.45136662 Ry Harris-Foulkes estimate = -32.45136635 Ry estimated scf accuracy < 0.00000143 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 2.0 negative rho (up, down): 0.304E-01 0.000E+00 total cpu time spent up to now is 247.64 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -31.5365 -20.8064 -20.8064 -20.8064 -7.0465 -4.9120 -4.9120 -4.9120 highest occupied, lowest unoccupied level (ev): -20.8064 -7.0465 ! total energy = -32.45136691 Ry Harris-Foulkes estimate = -32.45136692 Ry estimated scf accuracy < 0.00000005 Ry total all-electron energy = -113.750168 Ry The total energy is the sum of the following terms: one-electron contribution = -77.12932859 Ry hartree contribution = 36.68017456 Ry xc contribution = -7.80100063 Ry ewald contribution = 24.10253440 Ry one-center paw contrib. = -8.30374664 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.304E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00369958 -0.00369958 -0.00369958 atom 3 type 2 force = 0.00369958 0.00369958 -0.00369958 atom 4 type 2 force = 0.00369958 -0.00369958 0.00369958 atom 5 type 2 force = -0.00369958 0.00369958 0.00369958 Total force = 0.012816 Total SCF correction = 0.000024 number of scf cycles = 3 number of bfgs steps = 2 energy old = -32.4504274520 Ry energy new = -32.4513669090 Ry CASE: energy _new < energy _old new trust radius = 0.0162786778 bohr new conv_thr = 0.0000000370 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129482368 1.129482368 1.129482368 H -1.129482368 -1.129482368 1.129482368 H -1.129482368 1.129482368 -1.129482368 H 1.129482368 -1.129482368 -1.129482368 Writing output data file NH4+.save Check: negative starting charge= -0.013463 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.013561 negative rho (up, down): 0.307E-01 0.000E+00 total cpu time spent up to now is 261.04 secs per-process dynamical memory: 86.8 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): 0.308E-01 0.000E+00 total cpu time spent up to now is 272.98 secs total energy = -32.45144428 Ry Harris-Foulkes estimate = -32.45148063 Ry estimated scf accuracy < 0.00005836 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-07, avg # of iterations = 2.0 negative rho (up, down): 0.308E-01 0.000E+00 total cpu time spent up to now is 283.55 secs total energy = -32.45145920 Ry Harris-Foulkes estimate = -32.45147661 Ry estimated scf accuracy < 0.00003311 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 2.0 negative rho (up, down): 0.308E-01 0.000E+00 total cpu time spent up to now is 293.55 secs total energy = -32.45146623 Ry Harris-Foulkes estimate = -32.45146619 Ry estimated scf accuracy < 0.00000032 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 2.0 negative rho (up, down): 0.308E-01 0.000E+00 total cpu time spent up to now is 302.72 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -31.6055 -20.8589 -20.8589 -20.8589 -7.0239 -4.8854 -4.8854 -4.8854 highest occupied, lowest unoccupied level (ev): -20.8589 -7.0239 ! total energy = -32.45146630 Ry Harris-Foulkes estimate = -32.45146630 Ry estimated scf accuracy < 9.6E-09 Ry total all-electron energy = -113.750268 Ry The total energy is the sum of the following terms: one-electron contribution = -77.28731555 Ry hartree contribution = 36.75106388 Ry xc contribution = -7.81391635 Ry ewald contribution = 24.20281381 Ry one-center paw contrib. = -8.30411209 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.308E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00015247 0.00015247 0.00015247 atom 3 type 2 force = -0.00015247 -0.00015247 0.00015247 atom 4 type 2 force = -0.00015247 0.00015247 -0.00015247 atom 5 type 2 force = 0.00015247 -0.00015247 -0.00015247 Total force = 0.000528 Total SCF correction = 0.000007 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 = -32.4514662999 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129482368 1.129482368 1.129482368 H -1.129482368 -1.129482368 1.129482368 H -1.129482368 1.129482368 -1.129482368 H 1.129482368 -1.129482368 -1.129482368 Writing output data file NH4+.save PWSCF : 5m 9.02s CPU time, 5m21.71s wall time init_run : 13.22s CPU electrons : 248.74s CPU ( 4 calls, 62.186 s avg) update_pot : 16.92s CPU ( 3 calls, 5.639 s avg) forces : 23.91s CPU ( 4 calls, 5.976 s avg) Called by init_run: wfcinit : 1.13s CPU potinit : 5.25s CPU Called by electrons: c_bands : 83.72s CPU ( 23 calls, 3.640 s avg) sum_band : 48.35s CPU ( 23 calls, 2.102 s avg) v_of_rho : 84.41s CPU ( 27 calls, 3.126 s avg) newd : 31.14s CPU ( 27 calls, 1.153 s avg) mix_rho : 8.18s CPU ( 23 calls, 0.356 s avg) Called by c_bands: init_us_2 : 1.45s CPU ( 47 calls, 0.031 s avg) regterg : 82.35s CPU ( 23 calls, 3.581 s avg) Called by *egterg: h_psi : 78.10s CPU ( 89 calls, 0.878 s avg) s_psi : 0.72s CPU ( 89 calls, 0.008 s avg) g_psi : 0.91s CPU ( 65 calls, 0.014 s avg) rdiaghg : 0.04s CPU ( 85 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.70s CPU ( 89 calls, 0.008 s avg) General routines calbec : 0.93s CPU ( 128 calls, 0.007 s avg) cft3 : 80.58s CPU ( 375 calls, 0.215 s avg) cft3s : 80.17s CPU ( 686 calls, 0.117 s avg) davcio : 0.00s CPU ( 23 calls, 0.000 s avg) PAW routines PAW_pot : 6.01s CPU ( 27 calls, 0.222 s avg) PAW_ddot : 0.83s CPU ( 179 calls, 0.005 s avg) PAW_symme : 0.00s CPU ( 24 calls, 0.000 s avg)