Program PWSCF v.4.1 starts on 9Sep2009 at 13: 0:10 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) = 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) 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 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) alpha, beta MT = 2.00000000000000 0.250000000000000 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 3.82 secs per-process dynamical memory: 13.9 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): 0.310E-02 0.000E+00 total cpu time spent up to now is 5.35 secs total energy = -31.58206331 Ry Harris-Foulkes estimate = -33.30200371 Ry estimated scf accuracy < 2.27208689 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): 0.580E-02 0.000E+00 total cpu time spent up to now is 6.80 secs total energy = -32.20646497 Ry Harris-Foulkes estimate = -32.59234171 Ry estimated scf accuracy < 0.68171557 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-03, avg # of iterations = 2.0 negative rho (up, down): 0.125E-01 0.000E+00 total cpu time spent up to now is 8.22 secs total energy = -32.33989299 Ry Harris-Foulkes estimate = -32.34663808 Ry estimated scf accuracy < 0.01270933 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 5.0 negative rho (up, down): 0.104E-01 0.000E+00 total cpu time spent up to now is 9.94 secs total energy = -32.34426567 Ry Harris-Foulkes estimate = -32.34495066 Ry estimated scf accuracy < 0.00148415 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 3.0 negative rho (up, down): 0.108E-01 0.000E+00 total cpu time spent up to now is 11.46 secs total energy = -32.34433067 Ry Harris-Foulkes estimate = -32.34434514 Ry estimated scf accuracy < 0.00003079 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 4.0 negative rho (up, down): 0.109E-01 0.000E+00 total cpu time spent up to now is 13.19 secs total energy = -32.34434239 Ry Harris-Foulkes estimate = -32.34435583 Ry estimated scf accuracy < 0.00003060 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-07, avg # of iterations = 1.0 negative rho (up, down): 0.109E-01 0.000E+00 total cpu time spent up to now is 14.66 secs total energy = -32.34434546 Ry Harris-Foulkes estimate = -32.34434556 Ry estimated scf accuracy < 0.00000035 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.0 negative rho (up, down): 0.109E-01 0.000E+00 total cpu time spent up to now is 16.08 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -33.6495 -22.3917 -22.3917 -22.3917 -7.0409 -3.7176 -3.7176 -3.7176 highest occupied, lowest unoccupied level (ev): -22.3917 -7.0409 ! total energy = -32.34434571 Ry Harris-Foulkes estimate = -32.34434573 Ry estimated scf accuracy < 0.00000005 Ry total all-electron energy = -113.643147 Ry The total energy is the sum of the following terms: one-electron contribution = -82.06710299 Ry hartree contribution = 38.91733313 Ry xc contribution = -8.21270071 Ry ewald contribution = 27.33665144 Ry one-center paw contrib. = -8.31852658 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.109E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.15456333 0.15456333 0.15456333 atom 3 type 2 force = -0.15456333 -0.15456333 0.15456333 atom 4 type 2 force = -0.15456333 0.15456333 -0.15456333 atom 5 type 2 force = 0.15456333 -0.15456333 -0.15456333 Total force = 0.535423 Total SCF correction = 0.000098 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -32.3443457065 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= -0.000542 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000005 0.000000 Check: negative starting charge= -0.000597 negative rho (up, down): 0.481E-02 0.000E+00 total cpu time spent up to now is 18.24 secs per-process dynamical memory: 14.5 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): 0.593E-02 0.000E+00 total cpu time spent up to now is 20.73 secs total energy = -32.41532573 Ry Harris-Foulkes estimate = -32.47233648 Ry estimated scf accuracy < 0.08622993 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.0 negative rho (up, down): 0.631E-02 0.000E+00 total cpu time spent up to now is 22.14 secs total energy = -32.43834114 Ry Harris-Foulkes estimate = -32.46666709 Ry estimated scf accuracy < 0.05446391 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-04, avg # of iterations = 1.0 negative rho (up, down): 0.745E-02 0.000E+00 total cpu time spent up to now is 23.51 secs total energy = -32.44942103 Ry Harris-Foulkes estimate = -32.44935352 Ry estimated scf accuracy < 0.00027428 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 3.0 negative rho (up, down): 0.745E-02 0.000E+00 total cpu time spent up to now is 25.10 secs total energy = -32.44967080 Ry Harris-Foulkes estimate = -32.44967866 Ry estimated scf accuracy < 0.00004705 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-07, avg # of iterations = 1.0 negative rho (up, down): 0.747E-02 0.000E+00 total cpu time spent up to now is 26.50 secs total energy = -32.44966437 Ry Harris-Foulkes estimate = -32.44967296 Ry estimated scf accuracy < 0.00002045 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 2.0 negative rho (up, down): 0.745E-02 0.000E+00 total cpu time spent up to now is 28.02 secs total energy = -32.44966890 Ry Harris-Foulkes estimate = -32.44966997 Ry estimated scf accuracy < 0.00000229 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.0 negative rho (up, down): 0.745E-02 0.000E+00 total cpu time spent up to now is 29.30 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -31.3749 -20.6783 -20.6783 -20.6783 -7.4711 -4.6579 -4.6579 -4.6579 highest occupied, lowest unoccupied level (ev): -20.6783 -7.4711 ! total energy = -32.44966920 Ry Harris-Foulkes estimate = -32.44966924 Ry estimated scf accuracy < 0.00000006 Ry total all-electron energy = -113.748470 Ry The total energy is the sum of the following terms: one-electron contribution = -76.79843485 Ry hartree contribution = 36.53847150 Ry xc contribution = -7.77529757 Ry ewald contribution = 23.88862537 Ry one-center paw contrib. = -8.30303365 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.745E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.01178168 -0.01178168 -0.01178168 atom 3 type 2 force = 0.01178168 0.01178168 -0.01178168 atom 4 type 2 force = 0.01178168 -0.01178168 0.01178168 atom 5 type 2 force = -0.01178168 0.01178168 0.01178168 Total force = 0.040813 Total SCF correction = 0.000112 number of scf cycles = 2 number of bfgs steps = 1 energy old = -32.3443457065 Ry energy new = -32.4496691962 Ry CASE: energy _new < energy _old new trust radius = 0.0354133791 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.134114605 1.134114605 1.134114605 H -1.134114605 -1.134114605 1.134114605 H -1.134114605 1.134114605 -1.134114605 H 1.134114605 -1.134114605 -1.134114605 Writing output data file NH4+.save Check: negative starting charge= -0.000597 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000005 0.000000 Check: negative starting charge= -0.000601 negative rho (up, down): 0.800E-02 0.000E+00 total cpu time spent up to now is 31.40 secs per-process dynamical memory: 14.5 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): 0.781E-02 0.000E+00 total cpu time spent up to now is 33.10 secs total energy = -32.45052843 Ry Harris-Foulkes estimate = -32.45068395 Ry estimated scf accuracy < 0.00025416 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 2.0 negative rho (up, down): 0.777E-02 0.000E+00 total cpu time spent up to now is 34.51 secs total energy = -32.45059260 Ry Harris-Foulkes estimate = -32.45066669 Ry estimated scf accuracy < 0.00014057 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 2.0 negative rho (up, down): 0.773E-02 0.000E+00 total cpu time spent up to now is 35.93 secs total energy = -32.45062307 Ry Harris-Foulkes estimate = -32.45062276 Ry estimated scf accuracy < 0.00000136 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.0 negative rho (up, down): 0.773E-02 0.000E+00 total cpu time spent up to now is 37.23 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -31.5229 -20.7909 -20.7909 -20.7909 -7.4308 -4.5818 -4.5818 -4.5818 highest occupied, lowest unoccupied level (ev): -20.7909 -7.4308 ! total energy = -32.45062338 Ry Harris-Foulkes estimate = -32.45062338 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -113.749425 Ry The total energy is the sum of the following terms: one-electron contribution = -77.13837433 Ry hartree contribution = 36.69058617 Ry xc contribution = -7.80300253 Ry ewald contribution = 24.10395855 Ry one-center paw contrib. = -8.30379125 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.773E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00373688 -0.00373688 -0.00373688 atom 3 type 2 force = 0.00373688 0.00373688 -0.00373688 atom 4 type 2 force = 0.00373688 -0.00373688 0.00373688 atom 5 type 2 force = -0.00373688 0.00373688 0.00373688 Total force = 0.012945 Total SCF correction = 0.000046 number of scf cycles = 3 number of bfgs steps = 2 energy old = -32.4496691962 Ry energy new = -32.4506233782 Ry CASE: energy _new < energy _old new trust radius = 0.0164498045 bohr new conv_thr = 0.0000000374 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129365956 1.129365956 1.129365956 H -1.129365956 -1.129365956 1.129365956 H -1.129365956 1.129365956 -1.129365956 H 1.129365956 -1.129365956 -1.129365956 Writing output data file NH4+.save Check: negative starting charge= -0.000601 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000005 0.000000 Check: negative starting charge= -0.000602 negative rho (up, down): 0.798E-02 0.000E+00 total cpu time spent up to now is 39.35 secs per-process dynamical memory: 14.5 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): 0.791E-02 0.000E+00 total cpu time spent up to now is 41.01 secs total energy = -32.45070342 Ry Harris-Foulkes estimate = -32.45073891 Ry estimated scf accuracy < 0.00005767 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-07, avg # of iterations = 2.0 negative rho (up, down): 0.789E-02 0.000E+00 total cpu time spent up to now is 42.42 secs total energy = -32.45071821 Ry Harris-Foulkes estimate = -32.45073472 Ry estimated scf accuracy < 0.00003120 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 2.0 negative rho (up, down): 0.787E-02 0.000E+00 total cpu time spent up to now is 43.84 secs total energy = -32.45072498 Ry Harris-Foulkes estimate = -32.45072490 Ry estimated scf accuracy < 0.00000029 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 3.0 negative rho (up, down): 0.787E-02 0.000E+00 total cpu time spent up to now is 45.18 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -31.5927 -20.8442 -20.8442 -20.8442 -7.4133 -4.5470 -4.5470 -4.5470 highest occupied, lowest unoccupied level (ev): -20.8442 -7.4133 ! total energy = -32.45072505 Ry Harris-Foulkes estimate = -32.45072505 Ry estimated scf accuracy < 5.8E-09 Ry total all-electron energy = -113.749526 Ry The total energy is the sum of the following terms: one-electron contribution = -77.29790125 Ry hartree contribution = 36.76204844 Ry xc contribution = -7.81601599 Ry ewald contribution = 24.20530856 Ry one-center paw contrib. = -8.30416481 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.787E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00015941 0.00015941 0.00015941 atom 3 type 2 force = -0.00015941 -0.00015941 0.00015941 atom 4 type 2 force = -0.00015941 0.00015941 -0.00015941 atom 5 type 2 force = 0.00015941 -0.00015941 -0.00015941 Total force = 0.000552 Total SCF correction = 0.000026 number of scf cycles = 4 number of bfgs steps = 3 energy old = -32.4506233782 Ry energy new = -32.4507250531 Ry CASE: energy _new < energy _old new trust radius = 0.0006730166 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129560239 1.129560239 1.129560239 H -1.129560239 -1.129560239 1.129560239 H -1.129560239 1.129560239 -1.129560239 H 1.129560239 -1.129560239 -1.129560239 Writing output data file NH4+.save Check: negative starting charge= -0.000602 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000005 0.000000 Check: negative starting charge= -0.000602 negative rho (up, down): 0.786E-02 0.000E+00 total cpu time spent up to now is 47.32 secs per-process dynamical memory: 14.5 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 = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 0.786E-02 0.000E+00 total cpu time spent up to now is 49.33 secs total energy = -32.45072519 Ry Harris-Foulkes estimate = -32.45072530 Ry estimated scf accuracy < 0.00000016 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.0 negative rho (up, down): 0.787E-02 0.000E+00 total cpu time spent up to now is 50.74 secs total energy = -32.45072524 Ry Harris-Foulkes estimate = -32.45072528 Ry estimated scf accuracy < 0.00000009 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.0 negative rho (up, down): 0.787E-02 0.000E+00 total cpu time spent up to now is 52.09 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -31.5900 -20.8421 -20.8421 -20.8421 -7.4141 -4.5486 -4.5486 -4.5486 highest occupied, lowest unoccupied level (ev): -20.8421 -7.4141 ! total energy = -32.45072526 Ry Harris-Foulkes estimate = -32.45072526 Ry estimated scf accuracy < 5.2E-10 Ry total all-electron energy = -113.749527 Ry The total energy is the sum of the following terms: one-electron contribution = -77.29112160 Ry hartree contribution = 36.75881511 Ry xc contribution = -7.81542154 Ry ewald contribution = 24.20114528 Ry one-center paw contrib. = -8.30414251 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.787E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000874 0.00000874 0.00000874 atom 3 type 2 force = -0.00000874 -0.00000874 0.00000874 atom 4 type 2 force = -0.00000874 0.00000874 -0.00000874 atom 5 type 2 force = 0.00000874 -0.00000874 -0.00000874 Total force = 0.000030 Total SCF correction = 0.000007 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 = -32.4507252569 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129560239 1.129560239 1.129560239 H -1.129560239 -1.129560239 1.129560239 H -1.129560239 1.129560239 -1.129560239 H 1.129560239 -1.129560239 -1.129560239 Writing output data file NH4+.save PWSCF : 53.10s CPU time, 59.89s wall time init_run : 3.04s CPU electrons : 39.75s CPU ( 5 calls, 7.950 s avg) update_pot : 3.88s CPU ( 4 calls, 0.970 s avg) forces : 4.01s CPU ( 5 calls, 0.802 s avg) Called by init_run: wfcinit : 0.13s CPU potinit : 0.73s CPU Called by electrons: c_bands : 10.02s CPU ( 27 calls, 0.371 s avg) sum_band : 6.93s CPU ( 27 calls, 0.257 s avg) v_of_rho : 12.41s CPU ( 31 calls, 0.400 s avg) newd : 4.59s CPU ( 31 calls, 0.148 s avg) mix_rho : 1.60s CPU ( 27 calls, 0.059 s avg) Called by c_bands: init_us_2 : 0.21s CPU ( 55 calls, 0.004 s avg) regterg : 9.82s CPU ( 27 calls, 0.364 s avg) Called by *egterg: h_psi : 9.22s CPU ( 100 calls, 0.092 s avg) s_psi : 0.09s CPU ( 100 calls, 0.001 s avg) g_psi : 0.13s CPU ( 72 calls, 0.002 s avg) rdiaghg : 0.05s CPU ( 94 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.09s CPU ( 100 calls, 0.001 s avg) General routines calbec : 0.16s CPU ( 147 calls, 0.001 s avg) cft3 : 12.07s CPU ( 438 calls, 0.028 s avg) cft3s : 9.55s CPU ( 780 calls, 0.012 s avg) davcio : 0.00s CPU ( 26 calls, 0.000 s avg) PAW routines PAW_pot : 7.05s CPU ( 31 calls, 0.227 s avg) PAW_ddot : 0.79s CPU ( 170 calls, 0.005 s avg) PAW_symme : 0.00s CPU ( 28 calls, 0.000 s avg)