Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:42:59 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 cluster4.in Warning: card &IONS ignored Warning: card / ignored 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) 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: 17.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 3.120E-03 0.000E+00 total cpu time spent up to now is 0.9 secs total energy = -31.86813420 Ry Harris-Foulkes estimate = -33.54242447 Ry estimated scf accuracy < 2.28024425 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): 5.692E-03 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -32.47175832 Ry Harris-Foulkes estimate = -32.84533000 Ry estimated scf accuracy < 0.70405269 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-03, avg # of iterations = 2.0 negative rho (up, down): 1.206E-02 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -32.60338806 Ry Harris-Foulkes estimate = -32.60993386 Ry estimated scf accuracy < 0.01212699 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 4.0 negative rho (up, down): 1.018E-02 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -32.60522575 Ry Harris-Foulkes estimate = -32.60594073 Ry estimated scf accuracy < 0.00134709 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 2.0 negative rho (up, down): 1.072E-02 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -32.60537749 Ry Harris-Foulkes estimate = -32.60539844 Ry estimated scf accuracy < 0.00004207 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-07, avg # of iterations = 4.0 negative rho (up, down): 1.074E-02 0.000E+00 total cpu time spent up to now is 1.7 secs total energy = -32.60538246 Ry Harris-Foulkes estimate = -32.60538349 Ry estimated scf accuracy < 0.00000295 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 1.0 negative rho (up, down): 1.074E-02 0.000E+00 total cpu time spent up to now is 1.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -27.0638 -15.8170 -15.8170 -15.8169 -1.2004 2.3348 2.3348 2.3348 highest occupied, lowest unoccupied level (ev): -15.8169 -1.2004 ! total energy = -32.60538255 Ry Harris-Foulkes estimate = -32.60538256 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -113.904184 Ry The total energy is the sum of the following terms: one-electron contribution = -48.67529225 Ry hartree contribution = 24.14789686 Ry xc contribution = -8.20122051 Ry ewald contribution = 8.44118561 Ry one-center paw contrib. = -8.31795226 Ry charge density inside the Wigner-Seitz cell: 8.00000000 reference position (x0): 0.00000000 0.00000000 0.00000000 bohr Dipole moments (with respect to x0): Elect -0.0000 -0.0000 -0.0000 au (Ha), -0.0000 -0.0000 -0.0000 Debye Ionic 0.0000 0.0000 0.0000 au (Ha), 0.0000 0.0000 0.0000 Debye Total -0.0000 -0.0000 -0.0000 au (Ha), -0.0000 -0.0000 -0.0000 Debye Electrons quadrupole moment -21.94536486 a.u. (Ha) Ions quadrupole moment 12.00000000 a.u. (Ha) Total quadrupole moment -9.94536486 a.u. (Ha) ********* MAKOV-PAYNE CORRECTION ********* Makov-Payne correction with Madelung constant = 2.8373 Makov-Payne correction 0.23644167 Ry = 3.217 eV (1st order, 1/a0) 0.02410824 Ry = 0.328 eV (2nd order, 1/a0^3) 0.26054991 Ry = 3.545 eV (total) ! Total+Makov-Payne energy = -32.34483264 Ry Corrected vacuum level = 5.58708728 eV convergence has been achieved in 7 iterations Writing output data file pwscf.save init_run : 0.66s CPU 0.52s WALL ( 1 calls) electrons : 2.32s CPU 1.19s WALL ( 1 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 : 0.36s CPU 0.32s WALL ( 7 calls) sum_band : 0.53s CPU 0.18s WALL ( 7 calls) v_of_rho : 0.63s CPU 0.47s WALL ( 8 calls) newd : 0.31s CPU 0.09s WALL ( 8 calls) PAW_pot : 0.65s CPU 0.18s WALL ( 8 calls) mix_rho : 0.03s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.01s WALL ( 15 calls) regterg : 0.33s CPU 0.32s WALL ( 7 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 7 calls) addusdens : 0.29s CPU 0.08s WALL ( 7 calls) Called by *egterg: h_psi : 0.29s CPU 0.28s WALL ( 25 calls) s_psi : 0.01s CPU 0.01s WALL ( 25 calls) g_psi : 0.00s CPU 0.00s WALL ( 17 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls) Called by h_psi: h_psi:pot : 0.29s CPU 0.28s WALL ( 25 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 25 calls) vloc_psi : 0.27s CPU 0.26s WALL ( 25 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 25 calls) General routines calbec : 0.03s CPU 0.02s WALL ( 32 calls) fft : 0.30s CPU 0.22s WALL ( 103 calls) fftw : 0.37s CPU 0.28s WALL ( 200 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) PWSCF : 3.15s CPU 1.91s WALL This run was terminated on: 23:43: 1 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=