Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:42:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "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/quote Serial multi-threaded version, running on 4 processor cores Reading input from cluster2.in 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 file N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1369 1369 349 38401 38401 4801 bravais-lattice index = 1 lattice parameter (alat) = 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 ( 1 4 3 4 0 0) nstep = 50 Assuming isolated system, Martyna-Tuckerman method 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 alat) 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/alat) 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: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/N.pbe-kjpaw.UPF MD5 check sum: 784def1e20c8513c628b118ec611e520 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: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.pbe-kjpaw.UPF MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01 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) found Cartesian axes site n. atom positions (alat 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/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 17.48MB 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): 4.822E-04 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 16.8 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): 3.111E-03 0.000E+00 total cpu time spent up to now is 0.9 secs total energy = -31.57693410 Ry Harris-Foulkes estimate = -33.30281331 Ry estimated scf accuracy < 2.34289085 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): 5.779E-03 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -32.20706949 Ry Harris-Foulkes estimate = -32.59487617 Ry estimated scf accuracy < 0.73212715 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-03, avg # of iterations = 2.0 negative rho (up, down): 1.266E-02 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -32.33999145 Ry Harris-Foulkes estimate = -32.34670226 Ry estimated scf accuracy < 0.01300488 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 5.0 negative rho (up, down): 1.044E-02 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -32.34425458 Ry Harris-Foulkes estimate = -32.34501523 Ry estimated scf accuracy < 0.00163968 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 3.0 negative rho (up, down): 1.081E-02 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -32.34433092 Ry Harris-Foulkes estimate = -32.34434314 Ry estimated scf accuracy < 0.00002886 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 4.0 negative rho (up, down): 1.091E-02 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -32.34434206 Ry Harris-Foulkes estimate = -32.34435797 Ry estimated scf accuracy < 0.00003706 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 1.0 negative rho (up, down): 1.091E-02 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -32.34434542 Ry Harris-Foulkes estimate = -32.34434552 Ry estimated scf accuracy < 0.00000045 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-09, avg # of iterations = 3.0 negative rho (up, down): 1.091E-02 0.000E+00 total cpu time spent up to now is 2.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -33.6496 -22.3919 -22.3919 -22.3919 -7.0410 -3.7177 -3.7177 -3.7177 highest occupied, lowest unoccupied level (ev): -22.3919 -7.0410 ! total energy = -32.34434569 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 = -82.06686415 Ry hartree contribution = 38.91703827 Ry xc contribution = -8.21265501 Ry ewald contribution = 27.33665144 Ry one-center paw contrib. = -8.31851625 Ry convergence has been achieved in 8 iterations negative rho (up, down): 1.091E-02 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.15457381 0.15457381 0.15457381 atom 3 type 2 force = -0.15457381 -0.15457381 0.15457381 atom 4 type 2 force = -0.15457381 0.15457381 -0.15457381 atom 5 type 2 force = 0.15457381 -0.15457381 -0.15457381 Total force = 0.535459 Total SCF correction = 0.000138 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -32.3443456943 Ry new trust radius = 0.2677296892 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.154573808 1.154573808 1.154573808 H -1.154573808 -1.154573808 1.154573808 H -1.154573808 1.154573808 -1.154573808 H 1.154573808 -1.154573808 -1.154573808 Writing output data file pwscf.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= -0.000592 negative rho (up, down): 4.465E-03 0.000E+00 total cpu time spent up to now is 2.6 secs per-process dynamical memory: 30.9 Mb 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): 5.604E-03 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -32.40855725 Ry Harris-Foulkes estimate = -32.47319158 Ry estimated scf accuracy < 0.10053882 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 2.0 negative rho (up, down): 6.004E-03 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -32.43447306 Ry Harris-Foulkes estimate = -32.46767287 Ry estimated scf accuracy < 0.06689051 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-04, avg # of iterations = 1.0 negative rho (up, down): 7.206E-03 0.000E+00 total cpu time spent up to now is 3.3 secs total energy = -32.44747210 Ry Harris-Foulkes estimate = -32.44738790 Ry estimated scf accuracy < 0.00030740 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-06, avg # of iterations = 3.0 negative rho (up, down): 7.205E-03 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -32.44775318 Ry Harris-Foulkes estimate = -32.44776351 Ry estimated scf accuracy < 0.00005521 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 1.0 negative rho (up, down): 7.224E-03 0.000E+00 total cpu time spent up to now is 3.6 secs total energy = -32.44774632 Ry Harris-Foulkes estimate = -32.44775588 Ry estimated scf accuracy < 0.00002146 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 2.0 negative rho (up, down): 7.209E-03 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -32.44775151 Ry Harris-Foulkes estimate = -32.44775349 Ry estimated scf accuracy < 0.00000463 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-08, avg # of iterations = 1.0 negative rho (up, down): 7.202E-03 0.000E+00 total cpu time spent up to now is 4.0 secs total energy = -32.44775210 Ry Harris-Foulkes estimate = -32.44775215 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.0 negative rho (up, down): 7.201E-03 0.000E+00 total cpu time spent up to now is 4.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -31.2273 -20.5654 -20.5654 -20.5654 -7.5142 -4.7342 -4.7342 -4.7342 highest occupied, lowest unoccupied level (ev): -20.5654 -7.5142 ! total energy = -32.44775216 Ry Harris-Foulkes estimate = -32.44775217 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -113.746553 Ry The total energy is the sum of the following terms: one-electron contribution = -76.46088361 Ry hartree contribution = 36.38619361 Ry xc contribution = -7.74764711 Ry ewald contribution = 23.67683317 Ry one-center paw contrib. = -8.30224822 Ry convergence has been achieved in 8 iterations negative rho (up, down): 7.201E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.01937947 -0.01937947 -0.01937947 atom 3 type 2 force = 0.01937947 0.01937947 -0.01937947 atom 4 type 2 force = 0.01937947 -0.01937947 0.01937947 atom 5 type 2 force = -0.01937947 0.01937947 0.01937947 Total force = 0.067132 Total SCF correction = 0.000063 number of scf cycles = 2 number of bfgs steps = 1 energy old = -32.3443456943 Ry energy new = -32.4477521572 Ry CASE: energy _new < energy _old new trust radius = 0.0298267368 bohr new conv_thr = 0.0000000194 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.137353334 1.137353334 1.137353334 H -1.137353334 -1.137353334 1.137353334 H -1.137353334 1.137353334 -1.137353334 H 1.137353334 -1.137353334 -1.137353334 Writing output data file pwscf.save Check: negative starting charge= -0.000592 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000005 0.000000 Check: negative starting charge= -0.000600 negative rho (up, down): 8.122E-03 0.000E+00 total cpu time spent up to now is 4.5 secs per-process dynamical memory: 30.9 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 7.763E-03 0.000E+00 total cpu time spent up to now is 4.7 secs total energy = -32.45014204 Ry Harris-Foulkes estimate = -32.45060278 Ry estimated scf accuracy < 0.00077954 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-06, avg # of iterations = 2.0 negative rho (up, down): 7.711E-03 0.000E+00 total cpu time spent up to now is 4.9 secs total energy = -32.45033406 Ry Harris-Foulkes estimate = -32.45056279 Ry estimated scf accuracy < 0.00045495 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-06, avg # of iterations = 2.0 negative rho (up, down): 7.637E-03 0.000E+00 total cpu time spent up to now is 5.0 secs total energy = -32.45042738 Ry Harris-Foulkes estimate = -32.45042634 Ry estimated scf accuracy < 0.00000368 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 negative rho (up, down): 7.637E-03 0.000E+00 total cpu time spent up to now is 5.2 secs total energy = -32.45042822 Ry Harris-Foulkes estimate = -32.45042823 Ry estimated scf accuracy < 0.00000008 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-10, avg # of iterations = 2.0 negative rho (up, down): 7.635E-03 0.000E+00 total cpu time spent up to now is 5.4 secs total energy = -32.45042825 Ry Harris-Foulkes estimate = -32.45042826 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 1.0 negative rho (up, down): 7.634E-03 0.000E+00 total cpu time spent up to now is 5.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -31.4759 -20.7553 -20.7553 -20.7553 -7.4430 -4.6059 -4.6059 -4.6059 highest occupied, lowest unoccupied level (ev): -20.7553 -7.4430 ! total energy = -32.45042825 Ry Harris-Foulkes estimate = -32.45042825 Ry estimated scf accuracy < 3.0E-09 Ry total all-electron energy = -113.749230 Ry The total energy is the sum of the following terms: one-electron contribution = -77.02980935 Ry hartree contribution = 36.64168069 Ry xc contribution = -7.79408343 Ry ewald contribution = 24.03532010 Ry one-center paw contrib. = -8.30353627 Ry convergence has been achieved in 6 iterations negative rho (up, down): 7.634E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00631809 -0.00631809 -0.00631809 atom 3 type 2 force = 0.00631809 0.00631809 -0.00631809 atom 4 type 2 force = 0.00631809 -0.00631809 0.00631809 atom 5 type 2 force = -0.00631809 0.00631809 0.00631809 Total force = 0.021886 Total SCF correction = 0.000025 number of scf cycles = 3 number of bfgs steps = 2 energy old = -32.4477521572 Ry energy new = -32.4504282520 Ry CASE: energy _new < energy _old new trust radius = 0.0144278668 bohr new conv_thr = 0.0000000063 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129023401 1.129023401 1.129023401 H -1.129023401 -1.129023401 1.129023401 H -1.129023401 1.129023401 -1.129023401 H 1.129023401 -1.129023401 -1.129023401 Writing output data file pwscf.save Check: negative starting charge= -0.000600 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): 8.089E-03 0.000E+00 total cpu time spent up to now is 5.9 secs per-process dynamical memory: 33.6 Mb 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): 7.942E-03 0.000E+00 total cpu time spent up to now is 6.1 secs total energy = -32.45065593 Ry Harris-Foulkes estimate = -32.45076557 Ry estimated scf accuracy < 0.00018723 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 2.0 negative rho (up, down): 7.918E-03 0.000E+00 total cpu time spent up to now is 6.3 secs total energy = -32.45070228 Ry Harris-Foulkes estimate = -32.45075422 Ry estimated scf accuracy < 0.00010250 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 2.0 negative rho (up, down): 7.884E-03 0.000E+00 total cpu time spent up to now is 6.4 secs total energy = -32.45072356 Ry Harris-Foulkes estimate = -32.45072332 Ry estimated scf accuracy < 0.00000088 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.0 negative rho (up, down): 7.884E-03 0.000E+00 total cpu time spent up to now is 6.6 secs total energy = -32.45072378 Ry Harris-Foulkes estimate = -32.45072378 Ry estimated scf accuracy < 0.00000001 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 3.0 negative rho (up, down): 7.882E-03 0.000E+00 total cpu time spent up to now is 6.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -31.5976 -20.8479 -20.8479 -20.8479 -7.4120 -4.5444 -4.5444 -4.5444 highest occupied, lowest unoccupied level (ev): -20.8479 -7.4120 ! total energy = -32.45072379 Ry Harris-Foulkes estimate = -32.45072379 Ry estimated scf accuracy < 6.2E-09 Ry total all-electron energy = -113.749525 Ry The total energy is the sum of the following terms: one-electron contribution = -77.30935579 Ry hartree contribution = 36.76709559 Ry xc contribution = -7.81692740 Ry ewald contribution = 24.21265265 Ry one-center paw contrib. = -8.30418884 Ry convergence has been achieved in 5 iterations negative rho (up, down): 7.882E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00045037 0.00045037 0.00045037 atom 3 type 2 force = -0.00045037 -0.00045037 0.00045037 atom 4 type 2 force = -0.00045037 0.00045037 -0.00045037 atom 5 type 2 force = 0.00045037 -0.00045037 -0.00045037 Total force = 0.001560 Total SCF correction = 0.000012 number of scf cycles = 4 number of bfgs steps = 3 energy old = -32.4504282520 Ry energy new = -32.4507237878 Ry CASE: energy _new < energy _old new trust radius = 0.0009600257 bohr new conv_thr = 0.0000000010 Ry ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129577672 1.129577672 1.129577672 H -1.129577672 -1.129577672 1.129577672 H -1.129577672 1.129577672 -1.129577672 H 1.129577672 -1.129577672 -1.129577672 Writing output data file pwscf.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): 7.853E-03 0.000E+00 total cpu time spent up to now is 7.1 secs per-process dynamical memory: 33.6 Mb 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 = 1.08E-08, avg # of iterations = 1.0 negative rho (up, down): 7.862E-03 0.000E+00 total cpu time spent up to now is 7.4 secs total energy = -32.45072492 Ry Harris-Foulkes estimate = -32.45072568 Ry estimated scf accuracy < 0.00000092 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 2.0 negative rho (up, down): 7.863E-03 0.000E+00 total cpu time spent up to now is 7.5 secs total energy = -32.45072515 Ry Harris-Foulkes estimate = -32.45072540 Ry estimated scf accuracy < 0.00000049 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-09, avg # of iterations = 2.0 negative rho (up, down): 7.865E-03 0.000E+00 total cpu time spent up to now is 7.7 secs total energy = -32.45072526 Ry Harris-Foulkes estimate = -32.45072525 Ry estimated scf accuracy < 4.2E-09 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-11, avg # of iterations = 2.0 negative rho (up, down): 7.865E-03 0.000E+00 total cpu time spent up to now is 7.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -31.5898 -20.8419 -20.8419 -20.8419 -7.4142 -4.5487 -4.5487 -4.5487 highest occupied, lowest unoccupied level (ev): -20.8419 -7.4142 ! total energy = -32.45072526 Ry Harris-Foulkes estimate = -32.45072526 Ry estimated scf accuracy < 5.3E-11 Ry total all-electron energy = -113.749527 Ry The total energy is the sum of the following terms: one-electron contribution = -77.29055134 Ry hartree contribution = 36.75857298 Ry xc contribution = -7.81537799 Ry ewald contribution = 24.20077178 Ry one-center paw contrib. = -8.30414068 Ry convergence has been achieved in 4 iterations negative rho (up, down): 7.865E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000622 -0.00000622 -0.00000622 atom 3 type 2 force = 0.00000622 0.00000622 -0.00000622 atom 4 type 2 force = 0.00000622 -0.00000622 0.00000622 atom 5 type 2 force = -0.00000622 0.00000622 0.00000622 Total force = 0.000022 Total SCF correction = 0.000001 bfgs converged in 5 scf cycles and 4 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -32.4507252565 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) N 0.000000000 0.000000000 0.000000000 0 0 0 H 1.129577672 1.129577672 1.129577672 H -1.129577672 -1.129577672 1.129577672 H -1.129577672 1.129577672 -1.129577672 H 1.129577672 -1.129577672 -1.129577672 End final coordinates Writing output data file pwscf.save init_run : 0.71s CPU 0.57s WALL ( 1 calls) electrons : 10.85s CPU 5.70s WALL ( 5 calls) update_pot : 0.89s CPU 0.59s WALL ( 4 calls) forces : 0.96s CPU 0.69s WALL ( 5 calls) Called by init_run: wfcinit : 0.03s CPU 0.02s WALL ( 1 calls) potinit : 0.18s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 1.75s CPU 1.61s WALL ( 32 calls) sum_band : 2.45s CPU 0.82s WALL ( 32 calls) v_of_rho : 2.85s CPU 2.14s WALL ( 36 calls) newd : 1.42s CPU 0.38s WALL ( 36 calls) PAW_pot : 3.28s CPU 0.93s WALL ( 40 calls) mix_rho : 0.13s CPU 0.13s WALL ( 32 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.04s WALL ( 69 calls) regterg : 1.60s CPU 1.56s WALL ( 32 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls) addusdens : 1.34s CPU 0.38s WALL ( 32 calls) Called by *egterg: h_psi : 1.35s CPU 1.34s WALL ( 116 calls) s_psi : 0.03s CPU 0.03s WALL ( 116 calls) g_psi : 0.01s CPU 0.01s WALL ( 83 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 110 calls) Called by h_psi: h_psi:pot : 1.34s CPU 1.33s WALL ( 116 calls) h_psi:calbec : 0.06s CPU 0.06s WALL ( 116 calls) vloc_psi : 1.26s CPU 1.24s WALL ( 116 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 116 calls) General routines calbec : 0.19s CPU 0.09s WALL ( 172 calls) fft : 1.50s CPU 1.15s WALL ( 530 calls) fftw : 1.74s CPU 1.30s WALL ( 916 calls) davcio : 0.00s CPU 0.00s WALL ( 5 calls) PWSCF : 14.19s CPU 8.03s WALL This run was terminated on: 23:42:49 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=