Program PWSCF v.4.1 starts on 9Sep2009 at 13: 3:43 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) = 16.0000 a.u. unit-cell volume = 4096.0000 (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)= 16.000000 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) = ( 0.0625000 0.0625000 0.0625000 ) 3 H tau( 3) = ( -0.0625000 -0.0625000 0.0625000 ) 4 H tau( 4) = ( -0.0625000 0.0625000 -0.0625000 ) 5 H tau( 5) = ( 0.0625000 -0.0625000 -0.0625000 ) 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 = 778.1467 ( 45524 G-vectors) FFT grid: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 5682, 8) NL pseudopotentials 1.39 Mb ( 5682, 16) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.35 Mb ( 45524) G-vector shells 0.00 Mb ( 651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 5682, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 16, 8) Arrays for rho mixing 26.37 Mb ( 216000, 8) alpha, beta MT = 2.00000000000000 0.250000000000000 Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.004479 starting charge 8.99996, renormalised to 8.00000 negative rho (up, down): 0.398E-02 0.000E+00 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 5.62 secs per-process dynamical memory: 27.8 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): 0.106E-01 0.000E+00 total cpu time spent up to now is 8.87 secs total energy = -31.58547908 Ry Harris-Foulkes estimate = -33.29782484 Ry estimated scf accuracy < 2.27054122 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): 0.150E-01 0.000E+00 total cpu time spent up to now is 12.15 secs total energy = -32.20636983 Ry Harris-Foulkes estimate = -32.59301295 Ry estimated scf accuracy < 0.68344410 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): 0.235E-01 0.000E+00 total cpu time spent up to now is 15.15 secs total energy = -32.34045444 Ry Harris-Foulkes estimate = -32.34776346 Ry estimated scf accuracy < 0.01388353 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 5.0 negative rho (up, down): 0.204E-01 0.000E+00 total cpu time spent up to now is 18.79 secs total energy = -32.34495715 Ry Harris-Foulkes estimate = -32.34603996 Ry estimated scf accuracy < 0.00224647 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 3.0 negative rho (up, down): 0.208E-01 0.000E+00 total cpu time spent up to now is 21.93 secs total energy = -32.34506389 Ry Harris-Foulkes estimate = -32.34507348 Ry estimated scf accuracy < 0.00003698 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 3.0 negative rho (up, down): 0.209E-01 0.000E+00 total cpu time spent up to now is 25.27 secs total energy = -32.34507114 Ry Harris-Foulkes estimate = -32.34509827 Ry estimated scf accuracy < 0.00006265 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 2.0 negative rho (up, down): 0.210E-01 0.000E+00 total cpu time spent up to now is 28.35 secs total energy = -32.34507628 Ry Harris-Foulkes estimate = -32.34507646 Ry estimated scf accuracy < 0.00000063 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-09, avg # of iterations = 2.0 negative rho (up, down): 0.210E-01 0.000E+00 total cpu time spent up to now is 31.41 secs total energy = -32.34507632 Ry Harris-Foulkes estimate = -32.34507638 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.0 negative rho (up, down): 0.210E-01 0.000E+00 total cpu time spent up to now is 34.19 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -33.6592 -22.4019 -22.4019 -22.4019 -6.6387 -4.2201 -4.2201 -4.2201 highest occupied, lowest unoccupied level (ev): -22.4019 -6.6387 ! total energy = -32.34507636 Ry Harris-Foulkes estimate = -32.34507636 Ry estimated scf accuracy < 0.00000001 Ry total all-electron energy = -113.643878 Ry The total energy is the sum of the following terms: one-electron contribution = -82.06448164 Ry hartree contribution = 38.91329294 Ry xc contribution = -8.21197988 Ry ewald contribution = 27.33665145 Ry one-center paw contrib. = -8.31855921 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.210E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.15441767 0.15441767 0.15441767 atom 3 type 2 force = -0.15441767 -0.15441767 0.15441767 atom 4 type 2 force = -0.15441767 0.15441767 -0.15441767 atom 5 type 2 force = 0.15441767 -0.15441767 -0.15441767 Total force = 0.534918 Total SCF correction = 0.000006 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -32.3450763577 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= -0.004479 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.004284 negative rho (up, down): 0.130E-01 0.000E+00 total cpu time spent up to now is 38.32 secs per-process dynamical memory: 28.0 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): 0.137E-01 0.000E+00 total cpu time spent up to now is 43.91 secs total energy = -32.41533186 Ry Harris-Foulkes estimate = -32.47329135 Ry estimated scf accuracy < 0.08729498 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): 0.140E-01 0.000E+00 total cpu time spent up to now is 46.84 secs total energy = -32.43874285 Ry Harris-Foulkes estimate = -32.46767821 Ry estimated scf accuracy < 0.05584261 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): 0.153E-01 0.000E+00 total cpu time spent up to now is 49.82 secs total energy = -32.45021191 Ry Harris-Foulkes estimate = -32.45012888 Ry estimated scf accuracy < 0.00032563 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-06, avg # of iterations = 3.0 negative rho (up, down): 0.152E-01 0.000E+00 total cpu time spent up to now is 53.01 secs total energy = -32.45028690 Ry Harris-Foulkes estimate = -32.45028982 Ry estimated scf accuracy < 0.00001261 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 2.0 negative rho (up, down): 0.153E-01 0.000E+00 total cpu time spent up to now is 55.99 secs total energy = -32.45028605 Ry Harris-Foulkes estimate = -32.45028838 Ry estimated scf accuracy < 0.00000532 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-08, avg # of iterations = 2.0 negative rho (up, down): 0.153E-01 0.000E+00 total cpu time spent up to now is 58.98 secs total energy = -32.45028670 Ry Harris-Foulkes estimate = -32.45028685 Ry estimated scf accuracy < 0.00000046 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 2.0 negative rho (up, down): 0.153E-01 0.000E+00 total cpu time spent up to now is 61.79 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -31.3897 -20.6946 -20.6946 -20.6946 -7.1570 -4.9201 -4.9201 -4.9201 highest occupied, lowest unoccupied level (ev): -20.6946 -7.1570 ! total energy = -32.45028675 Ry Harris-Foulkes estimate = -32.45028676 Ry estimated scf accuracy < 0.00000003 Ry total all-electron energy = -113.749088 Ry The total energy is the sum of the following terms: one-electron contribution = -76.79088075 Ry hartree contribution = 36.52816205 Ry xc contribution = -7.77329867 Ry ewald contribution = 23.88862537 Ry one-center paw contrib. = -8.30289474 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.153E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.01178044 -0.01178044 -0.01178044 atom 3 type 2 force = 0.01178044 0.01178044 -0.01178044 atom 4 type 2 force = 0.01178044 -0.01178044 0.01178044 atom 5 type 2 force = -0.01178044 0.01178044 0.01178044 Total force = 0.040809 Total SCF correction = 0.000046 number of scf cycles = 2 number of bfgs steps = 1 energy old = -32.3450763577 Ry energy new = -32.4502867481 Ry CASE: energy _new < energy _old new trust radius = 0.0354409466 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.134106647 1.134106647 1.134106647 H -1.134106647 -1.134106647 1.134106647 H -1.134106647 1.134106647 -1.134106647 H 1.134106647 -1.134106647 -1.134106647 Writing output data file NH4+.save Check: negative starting charge= -0.004284 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.004351 negative rho (up, down): 0.158E-01 0.000E+00 total cpu time spent up to now is 65.90 secs per-process dynamical memory: 28.0 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): 0.157E-01 0.000E+00 total cpu time spent up to now is 69.46 secs total energy = -32.45113890 Ry Harris-Foulkes estimate = -32.45130617 Ry estimated scf accuracy < 0.00026995 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 2.0 negative rho (up, down): 0.157E-01 0.000E+00 total cpu time spent up to now is 72.51 secs total energy = -32.45120796 Ry Harris-Foulkes estimate = -32.45128931 Ry estimated scf accuracy < 0.00015559 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 2.0 negative rho (up, down): 0.157E-01 0.000E+00 total cpu time spent up to now is 75.44 secs total energy = -32.45124117 Ry Harris-Foulkes estimate = -32.45124086 Ry estimated scf accuracy < 0.00000142 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.0 negative rho (up, down): 0.157E-01 0.000E+00 total cpu time spent up to now is 78.16 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -31.5374 -20.8069 -20.8069 -20.8069 -7.1085 -4.8549 -4.8549 -4.8549 highest occupied, lowest unoccupied level (ev): -20.8069 -7.1085 ! total energy = -32.45124147 Ry Harris-Foulkes estimate = -32.45124148 Ry estimated scf accuracy < 0.00000004 Ry total all-electron energy = -113.750043 Ry The total energy is the sum of the following terms: one-electron contribution = -77.13191100 Ry hartree contribution = 36.68144988 Ry xc contribution = -7.80122829 Ry ewald contribution = 24.10412770 Ry one-center paw contrib. = -8.30367975 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.157E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00373548 -0.00373548 -0.00373548 atom 3 type 2 force = 0.00373548 0.00373548 -0.00373548 atom 4 type 2 force = 0.00373548 -0.00373548 0.00373548 atom 5 type 2 force = -0.00373548 0.00373548 0.00373548 Total force = 0.012940 Total SCF correction = 0.000031 number of scf cycles = 3 number of bfgs steps = 2 energy old = -32.4502867481 Ry energy new = -32.4512414689 Ry CASE: energy _new < energy _old new trust radius = 0.0164561236 bohr new conv_thr = 0.0000000374 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129356174 1.129356174 1.129356174 H -1.129356174 -1.129356174 1.129356174 H -1.129356174 1.129356174 -1.129356174 H 1.129356174 -1.129356174 -1.129356174 Writing output data file NH4+.save Check: negative starting charge= -0.004351 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.004387 negative rho (up, down): 0.159E-01 0.000E+00 total cpu time spent up to now is 82.29 secs per-process dynamical memory: 28.0 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): 0.159E-01 0.000E+00 total cpu time spent up to now is 85.78 secs total energy = -32.45132102 Ry Harris-Foulkes estimate = -32.45135756 Ry estimated scf accuracy < 0.00005880 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-07, avg # of iterations = 2.0 negative rho (up, down): 0.159E-01 0.000E+00 total cpu time spent up to now is 88.67 secs total energy = -32.45133603 Ry Harris-Foulkes estimate = -32.45135323 Ry estimated scf accuracy < 0.00003258 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-07, avg # of iterations = 2.0 negative rho (up, down): 0.159E-01 0.000E+00 total cpu time spent up to now is 91.60 secs total energy = -32.45134303 Ry Harris-Foulkes estimate = -32.45134299 Ry estimated scf accuracy < 0.00000032 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-09, avg # of iterations = 2.0 negative rho (up, down): 0.159E-01 0.000E+00 total cpu time spent up to now is 94.30 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -31.6070 -20.8599 -20.8599 -20.8599 -7.0862 -4.8245 -4.8245 -4.8245 highest occupied, lowest unoccupied level (ev): -20.8599 -7.0862 ! total energy = -32.45134310 Ry Harris-Foulkes estimate = -32.45134310 Ry estimated scf accuracy < 7.0E-09 Ry total all-electron energy = -113.750144 Ry The total energy is the sum of the following terms: one-electron contribution = -77.29164883 Ry hartree contribution = 36.75312744 Ry xc contribution = -7.81428840 Ry ewald contribution = 24.20551823 Ry one-center paw contrib. = -8.30405155 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.159E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00015911 0.00015911 0.00015911 atom 3 type 2 force = -0.00015911 -0.00015911 0.00015911 atom 4 type 2 force = -0.00015911 0.00015911 -0.00015911 atom 5 type 2 force = 0.00015911 -0.00015911 -0.00015911 Total force = 0.000551 Total SCF correction = 0.000009 number of scf cycles = 4 number of bfgs steps = 3 energy old = -32.4512414689 Ry energy new = -32.4513431026 Ry CASE: energy _new < energy _old new trust radius = 0.0006723178 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129550255 1.129550255 1.129550255 H -1.129550255 -1.129550255 1.129550255 H -1.129550255 1.129550255 -1.129550255 H 1.129550255 -1.129550255 -1.129550255 Writing output data file NH4+.save Check: negative starting charge= -0.004387 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.004386 negative rho (up, down): 0.159E-01 0.000E+00 total cpu time spent up to now is 98.40 secs per-process dynamical memory: 28.0 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 = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 1.0 negative rho (up, down): 0.159E-01 0.000E+00 total cpu time spent up to now is 102.78 secs total energy = -32.45134326 Ry Harris-Foulkes estimate = -32.45134335 Ry estimated scf accuracy < 0.00000014 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 2.0 negative rho (up, down): 0.159E-01 0.000E+00 total cpu time spent up to now is 105.69 secs total energy = -32.45134330 Ry Harris-Foulkes estimate = -32.45134334 Ry estimated scf accuracy < 0.00000008 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-10, avg # of iterations = 2.0 negative rho (up, down): 0.159E-01 0.000E+00 total cpu time spent up to now is 108.49 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -31.6045 -20.8581 -20.8581 -20.8581 -7.0873 -4.8260 -4.8260 -4.8260 highest occupied, lowest unoccupied level (ev): -20.8581 -7.0873 ! total energy = -32.45134332 Ry Harris-Foulkes estimate = -32.45134331 Ry estimated scf accuracy < 5.6E-10 Ry total all-electron energy = -113.750145 Ry The total energy is the sum of the following terms: one-electron contribution = -77.28492886 Ry hartree contribution = 36.74996583 Ry xc contribution = -7.81370620 Ry ewald contribution = 24.20135919 Ry one-center paw contrib. = -8.30403328 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.159E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000818 0.00000818 0.00000818 atom 3 type 2 force = -0.00000818 -0.00000818 0.00000818 atom 4 type 2 force = -0.00000818 0.00000818 -0.00000818 atom 5 type 2 force = 0.00000818 -0.00000818 -0.00000818 Total force = 0.000028 Total SCF correction = 0.000008 SCF correction compared to forces is too large, reduce conv_thr bfgs converged in 5 scf cycles and 4 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -32.4513433160 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129550255 1.129550255 1.129550255 H -1.129550255 -1.129550255 1.129550255 H -1.129550255 1.129550255 -1.129550255 H 1.129550255 -1.129550255 -1.129550255 Writing output data file NH4+.save PWSCF : 1m50.52s CPU time, 1m56.09s wall time init_run : 4.86s CPU electrons : 86.40s CPU ( 5 calls, 17.281 s avg) update_pot : 6.77s CPU ( 4 calls, 1.692 s avg) forces : 8.97s CPU ( 5 calls, 1.795 s avg) Called by init_run: wfcinit : 0.30s CPU potinit : 1.42s CPU Called by electrons: c_bands : 25.46s CPU ( 28 calls, 0.909 s avg) sum_band : 16.34s CPU ( 28 calls, 0.584 s avg) v_of_rho : 28.72s CPU ( 32 calls, 0.897 s avg) newd : 10.45s CPU ( 32 calls, 0.327 s avg) mix_rho : 3.13s CPU ( 28 calls, 0.112 s avg) Called by c_bands: init_us_2 : 0.50s CPU ( 57 calls, 0.009 s avg) regterg : 24.98s CPU ( 28 calls, 0.892 s avg) Called by *egterg: h_psi : 23.55s CPU ( 105 calls, 0.224 s avg) s_psi : 0.21s CPU ( 105 calls, 0.002 s avg) g_psi : 0.31s CPU ( 76 calls, 0.004 s avg) rdiaghg : 0.04s CPU ( 99 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.19s CPU ( 105 calls, 0.002 s avg) General routines calbec : 0.38s CPU ( 153 calls, 0.003 s avg) cft3 : 25.67s CPU ( 450 calls, 0.057 s avg) cft3s : 23.96s CPU ( 806 calls, 0.030 s avg) davcio : 0.00s CPU ( 27 calls, 0.000 s avg) PAW routines PAW_pot : 7.07s CPU ( 32 calls, 0.221 s avg) PAW_ddot : 0.96s CPU ( 206 calls, 0.005 s avg) PAW_symme : 0.01s CPU ( 29 calls, 0.000 s avg)