Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:45 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 Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 41 11 2927 1179 175 Max 76 42 12 2932 1194 180 Sum 2709 1481 421 105399 42691 6403 bravais-lattice index = 14 lattice parameter (alat) = 10.2669 a.u. unit-cell volume = 1082.2202 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.266881 celldm(2)= 1.000000 celldm(3)= 1.000000 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: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 105399 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 42691 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 312, 28) NL pseudopotentials 0.13 Mb ( 156, 56) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2929) G-vector shells 0.00 Mb ( 562) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 312, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 56, 2, 28) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 19.99997, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.4 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.7 secs total energy = -79.60967686 Ry Harris-Foulkes estimate = -79.62381197 Ry estimated scf accuracy < 0.02272663 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 3.7 secs total energy = -79.61574796 Ry Harris-Foulkes estimate = -79.61807325 Ry estimated scf accuracy < 0.00459627 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 2.0 total cpu time spent up to now is 4.6 secs total energy = -79.61660932 Ry Harris-Foulkes estimate = -79.61659438 Ry estimated scf accuracy < 0.00006878 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-07, avg # of iterations = 5.6 total cpu time spent up to now is 6.0 secs total energy = -79.61663925 Ry Harris-Foulkes estimate = -79.61665257 Ry estimated scf accuracy < 0.00010401 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 6.7 secs total energy = -79.61664226 Ry Harris-Foulkes estimate = -79.61664386 Ry estimated scf accuracy < 0.00000782 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 5.0 total cpu time spent up to now is 7.9 secs total energy = -79.61664527 Ry Harris-Foulkes estimate = -79.61664622 Ry estimated scf accuracy < 0.00000783 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8.6 secs total energy = -79.61664517 Ry Harris-Foulkes estimate = -79.61664544 Ry estimated scf accuracy < 0.00000174 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-09, avg # of iterations = 1.0 total cpu time spent up to now is 9.3 secs total energy = -79.61664523 Ry Harris-Foulkes estimate = -79.61664525 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 5.7 total cpu time spent up to now is 10.8 secs total energy = -79.61664538 Ry Harris-Foulkes estimate = -79.61664541 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 1.0 total cpu time spent up to now is 11.5 secs total energy = -79.61664538 Ry Harris-Foulkes estimate = -79.61664539 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 2.1 total cpu time spent up to now is 12.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5377 PWs) bands (ev): -16.5340 -16.5340 -16.2595 -16.2595 -16.2595 -16.2595 -16.2595 -16.2595 -5.2886 -5.2886 -5.2880 -5.2880 -5.2880 -5.2880 -4.7422 -4.7422 -4.7422 -4.7422 -4.7411 -4.7411 -4.6960 -4.6960 -4.6960 -4.6960 -4.6412 -4.6412 -4.4209 -4.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9570 0.9570 0.9570 0.9570 0.9535 0.9535 0.4262 0.4262 0.4262 0.4262 0.0131 0.0131 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5334 PWs) bands (ev): -16.5099 -16.5099 -16.2971 -16.2971 -16.2574 -16.2574 -16.2480 -16.2480 -5.2582 -5.2577 -5.2502 -5.2500 -5.2085 -5.2081 -4.8612 -4.8605 -4.8043 -4.8022 -4.6945 -4.6931 -4.6832 -4.6812 -4.6644 -4.6579 -4.6485 -4.6412 -4.5018 -4.5017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.4009 0.3759 0.2254 0.2005 0.0682 0.0434 0.0221 0.0131 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5338 PWs) bands (ev): -16.4460 -16.4460 -16.3656 -16.3656 -16.2525 -16.2525 -16.2481 -16.2481 -5.1502 -5.1491 -5.1313 -5.1287 -5.0407 -5.0361 -4.9979 -4.9965 -4.9492 -4.9463 -4.7900 -4.7887 -4.6959 -4.6936 -4.6829 -4.6814 -4.5850 -4.5804 -4.5557 -4.5530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9985 0.4246 0.3849 0.2209 0.2028 0.0002 0.0002 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 5325 PWs) bands (ev): -16.4878 -16.4878 -16.3065 -16.3065 -16.2693 -16.2693 -16.2482 -16.2482 -5.2322 -5.2315 -5.2078 -5.2072 -5.1795 -5.1783 -4.9535 -4.9516 -4.7995 -4.7937 -4.7052 -4.7007 -4.6882 -4.6873 -4.6497 -4.6478 -4.6433 -4.6368 -4.5804 -4.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9990 0.5941 0.5125 0.2958 0.2817 0.0241 0.0210 0.0152 0.0095 0.0002 0.0001 k = 0.0000 0.2000 0.4000 ( 5336 PWs) bands (ev): -16.4298 -16.4298 -16.3584 -16.3584 -16.2668 -16.2668 -16.2559 -16.2559 -5.1759 -5.1747 -5.1030 -5.0968 -5.0701 -5.0689 -5.0666 -5.0602 -4.9095 -4.9082 -4.8808 -4.8793 -4.6668 -4.6647 -4.6425 -4.6388 -4.5780 -4.5751 -4.5550 -4.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0802 0.0693 0.0144 0.0110 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 5328 PWs) bands (ev): -16.3892 -16.3892 -16.3538 -16.3538 -16.2892 -16.2892 -16.2767 -16.2767 -5.1904 -5.1894 -5.1655 -5.1646 -5.1057 -5.1049 -5.0378 -5.0352 -4.9654 -4.9630 -4.8754 -4.8739 -4.7103 -4.7091 -4.6512 -4.6502 -4.5271 -4.5248 -4.5150 -4.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6800 0.6607 0.0268 0.0251 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5326 PWs) bands (ev): -16.4677 -16.4677 -16.3110 -16.3110 -16.2783 -16.2783 -16.2539 -16.2539 -5.2220 -5.2220 -5.2220 -5.2210 -5.1807 -5.1799 -4.9470 -4.9470 -4.8200 -4.8181 -4.7611 -4.7593 -4.7097 -4.7077 -4.6298 -4.6298 -4.6061 -4.6029 -4.5913 -4.5898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9889 0.9874 0.6712 0.6382 0.0057 0.0057 0.0010 0.0008 0.0003 0.0003 k = 0.2000 0.2000 0.4000 ( 5341 PWs) bands (ev): -16.4153 -16.4153 -16.3520 -16.3520 -16.2770 -16.2770 -16.2650 -16.2650 -5.2299 -5.2290 -5.2246 -5.2233 -5.1342 -5.1338 -4.9930 -4.9924 -4.9223 -4.9212 -4.8413 -4.8392 -4.6276 -4.6248 -4.5986 -4.5965 -4.5690 -4.5641 -4.5521 -4.5479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0040 0.0006 0.0005 0.0001 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5336 PWs) bands (ev): -16.3792 -16.3792 -16.3475 -16.3475 -16.2956 -16.2956 -16.2843 -16.2843 -5.2939 -5.2938 -5.2852 -5.2848 -5.2074 -5.2072 -5.1483 -5.1482 -4.8107 -4.8101 -4.7508 -4.7494 -4.6317 -4.6304 -4.5774 -4.5759 -4.5213 -4.5179 -4.5071 -4.5036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9766 0.9741 0.0065 0.0060 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5358 PWs) bands (ev): -16.3543 -16.3543 -16.3364 -16.3364 -16.3105 -16.3105 -16.3016 -16.3016 -5.3873 -5.3872 -5.3746 -5.3745 -5.3314 -5.3314 -5.3015 -5.3014 -4.6468 -4.6463 -4.5972 -4.5932 -4.5577 -4.5516 -4.5213 -4.5183 -4.5088 -4.5063 -4.4926 -4.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0196 0.0190 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 5336 PWs) bands (ev): -16.4298 -16.4298 -16.3584 -16.3584 -16.2668 -16.2668 -16.2559 -16.2559 -5.1744 -5.1732 -5.1084 -5.1029 -5.0690 -5.0656 -5.0604 -5.0583 -4.9138 -4.9109 -4.8827 -4.8807 -4.6587 -4.6543 -4.6356 -4.6339 -4.5962 -4.5917 -4.5483 -4.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0457 0.0335 0.0087 0.0077 0.0005 0.0003 0.0000 0.0000 the Fermi energy is -4.7000 ev ! total energy = -79.61664538 Ry Harris-Foulkes estimate = -79.61664538 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.04870937 Ry hartree contribution = 24.09453122 Ry xc contribution = -20.20778140 Ry ewald contribution = -44.45368002 Ry smearing contrib. (-TS) = -0.00100580 Ry convergence has been achieved in 11 iterations Writing output data file N2.save init_run : 1.07s CPU 0.59s WALL ( 1 calls) electrons : 21.09s CPU 10.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.31s WALL ( 1 calls) potinit : 0.31s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 17.46s CPU 9.03s WALL ( 12 calls) sum_band : 3.00s CPU 1.58s WALL ( 12 calls) v_of_rho : 0.39s CPU 0.19s WALL ( 12 calls) v_h : 0.16s CPU 0.07s WALL ( 12 calls) v_xc : 0.23s CPU 0.12s WALL ( 12 calls) newd : 0.23s CPU 0.12s WALL ( 12 calls) mix_rho : 0.10s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.02s WALL ( 275 calls) cegterg : 17.16s CPU 8.86s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.06s WALL ( 132 calls) addusdens : 0.20s CPU 0.10s WALL ( 12 calls) Called by *egterg: h_psi : 12.60s CPU 6.56s WALL ( 456 calls) s_psi : 0.28s CPU 0.11s WALL ( 456 calls) g_psi : 0.01s CPU 0.01s WALL ( 313 calls) cdiaghg : 3.65s CPU 1.79s WALL ( 434 calls) cegterg:over : 0.34s CPU 0.19s WALL ( 313 calls) cegterg:upda : 0.32s CPU 0.19s WALL ( 313 calls) cegterg:last : 0.12s CPU 0.07s WALL ( 134 calls) cdiaghg:chol : 0.23s CPU 0.11s WALL ( 434 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 434 calls) cdiaghg:para : 0.18s CPU 0.11s WALL ( 868 calls) Called by h_psi: h_psi:vloc : 12.00s CPU 6.25s WALL ( 456 calls) h_psi:vnl : 0.58s CPU 0.30s WALL ( 456 calls) add_vuspsi : 0.26s CPU 0.14s WALL ( 456 calls) General routines calbec : 0.40s CPU 0.21s WALL ( 588 calls) fft : 0.29s CPU 0.17s WALL ( 366 calls) ffts : 0.08s CPU 0.04s WALL ( 96 calls) fftw : 13.58s CPU 7.06s WALL ( 45020 calls) interpolate : 0.13s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 4.37s CPU 2.46s WALL ( 45482 calls) PWSCF : 23.24s CPU 13.14s WALL This run was terminated on: 4:24:59 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=