Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:42:39 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 cluster1.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 Message from routine setup: the system is metallic, specify occupations 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 = 1 number of atomic types = 1 number of electrons = 5.00 (up: 4.00, down: 1.00) number of Kohn-Sham states= 4 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) 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 atomic species valence mass pseudopotential N 5.00 1.00000 N( 1.00) Starting magnetic structure atomic species magnetization N 0.000 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 25.19MB Generating pointlists ... new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 4.99999, renormalised to 5.00000 negative rho (up, down): 1.257E-06 1.257E-06 Starting wfc are 4 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 23.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 8.628E-05 1.570E-04 total cpu time spent up to now is 0.9 secs total energy = -27.79823834 Ry Harris-Foulkes estimate = -27.59607647 Ry estimated scf accuracy < 0.11022616 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-03, avg # of iterations = 1.0 negative rho (up, down): 1.908E-04 6.539E-04 total cpu time spent up to now is 1.1 secs total energy = -27.82538075 Ry Harris-Foulkes estimate = -27.80248651 Ry estimated scf accuracy < 0.01514250 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 1.5 negative rho (up, down): 1.950E-04 5.786E-04 total cpu time spent up to now is 1.4 secs total energy = -27.82650429 Ry Harris-Foulkes estimate = -27.82661761 Ry estimated scf accuracy < 0.00021175 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 2.0 negative rho (up, down): 2.460E-04 5.191E-04 total cpu time spent up to now is 1.6 secs total energy = -27.82661726 Ry Harris-Foulkes estimate = -27.82661774 Ry estimated scf accuracy < 0.00002012 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 2.0 negative rho (up, down): 2.432E-04 5.201E-04 total cpu time spent up to now is 1.8 secs total energy = -27.82662267 Ry Harris-Foulkes estimate = -27.82662435 Ry estimated scf accuracy < 0.00000447 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-08, avg # of iterations = 2.0 negative rho (up, down): 2.415E-04 5.204E-04 Magnetic moment per site: atom: 1 charge: 4.9969 magn: 2.9973 constr: 0.0000 total cpu time spent up to now is 2.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -19.8778 -8.2465 -8.2465 -8.2465 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -15.2898 -4.0719 -4.0719 -4.0719 highest occupied, lowest unoccupied level (ev): -8.2465 -4.0719 ! total energy = -27.82662328 Ry Harris-Foulkes estimate = -27.82662328 Ry estimated scf accuracy < 0.00000004 Ry total all-electron energy = -109.125425 Ry The total energy is the sum of the following terms: one-electron contribution = -30.96980300 Ry hartree contribution = 16.58305578 Ry xc contribution = -5.12492223 Ry ewald contribution = -0.00000003 Ry one-center paw contrib. = -8.31495379 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell convergence has been achieved in 6 iterations Writing output data file pwscf.save init_run : 0.85s CPU 0.56s WALL ( 1 calls) electrons : 3.46s CPU 1.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.02s WALL ( 1 calls) potinit : 0.37s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 0.28s CPU 0.23s WALL ( 6 calls) sum_band : 0.63s CPU 0.23s WALL ( 6 calls) v_of_rho : 1.25s CPU 0.53s WALL ( 7 calls) newd : 0.34s CPU 0.10s WALL ( 7 calls) PAW_pot : 1.30s CPU 0.38s WALL ( 7 calls) mix_rho : 0.05s CPU 0.05s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.01s WALL ( 26 calls) regterg : 0.24s CPU 0.21s WALL ( 12 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 12 calls) addusdens : 0.40s CPU 0.12s WALL ( 6 calls) Called by *egterg: h_psi : 0.23s CPU 0.21s WALL ( 33 calls) s_psi : 0.00s CPU 0.00s WALL ( 33 calls) g_psi : 0.00s CPU 0.00s WALL ( 19 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 31 calls) Called by h_psi: h_psi:pot : 0.23s CPU 0.21s WALL ( 33 calls) h_psi:calbec : 0.01s CPU 0.00s WALL ( 33 calls) vloc_psi : 0.22s CPU 0.20s WALL ( 33 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 33 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 45 calls) fft : 0.47s CPU 0.37s WALL ( 172 calls) fftw : 0.31s CPU 0.21s WALL ( 154 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) PWSCF : 4.45s CPU 2.12s WALL This run was terminated on: 23:42:41 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=