Program PWSCF v.5.4.0 starts on 22Mar2017 at 6:53:57 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 52 13 5419 2382 327 Max 90 53 14 5424 2406 334 Sum 6469 3753 997 390431 172389 23847 bravais-lattice index = 14 lattice parameter (alat) = 15.8265 a.u. unit-cell volume = 3964.1580 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 15.826455 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) 8 Sym. Ops. (no inversion) found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 90 deg rotation - cart. axis [-1,0,0] cryst. s( 3) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 4 90 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 5) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 6) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 6) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s( 7) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s( 8) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 8) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 3 4 90 deg rotation - cart. axis [-1,0,0] -2C4 -3 -4 90 deg rotation - cart. axis [-1,0,0] E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] 2s_v-2s_v 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] 2s_d-2s_d 7 -7 -8 8 inv. 180 deg rotation - cart. axis [0,1,1] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.1481481 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.1481481 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.2962963 Dense grid: 390431 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 172389 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 598, 30) NL pseudopotentials 0.37 Mb ( 299, 82) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5424) G-vector shells 0.01 Mb ( 1262) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 598, 120) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.08 Mb ( 82, 2, 30) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000181 starting charge 21.99893, renormalised to 22.00000 negative rho (up, down): 1.810E-04 0.000E+00 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 8.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.962E-04 0.000E+00 total cpu time spent up to now is 5.5 secs total energy = -150.74013426 Ry Harris-Foulkes estimate = -153.20235909 Ry estimated scf accuracy < 2.97589875 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 7.9 secs total energy = -152.18798498 Ry Harris-Foulkes estimate = -163.81656134 Ry estimated scf accuracy < 52.40187592 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 9.9 secs total energy = -151.36400320 Ry Harris-Foulkes estimate = -153.85602350 Ry estimated scf accuracy < 23.74982608 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 12.0 secs total energy = -151.79894052 Ry Harris-Foulkes estimate = -152.80643494 Ry estimated scf accuracy < 10.19051470 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 13.7 secs total energy = -152.75026393 Ry Harris-Foulkes estimate = -153.04397568 Ry estimated scf accuracy < 1.71448732 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-03, avg # of iterations = 1.2 total cpu time spent up to now is 14.9 secs total energy = -152.80107381 Ry Harris-Foulkes estimate = -152.84148184 Ry estimated scf accuracy < 0.12693967 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 5.7 total cpu time spent up to now is 17.0 secs total energy = -152.78531415 Ry Harris-Foulkes estimate = -152.92472529 Ry estimated scf accuracy < 1.31250977 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 4.0 total cpu time spent up to now is 18.5 secs total energy = -152.84367553 Ry Harris-Foulkes estimate = -152.93589505 Ry estimated scf accuracy < 1.45354006 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.8 secs total energy = -152.87037089 Ry Harris-Foulkes estimate = -152.87573492 Ry estimated scf accuracy < 0.02472753 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 5.5 total cpu time spent up to now is 21.7 secs total energy = -152.89989380 Ry Harris-Foulkes estimate = -152.90540655 Ry estimated scf accuracy < 0.87708979 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 23.3 secs total energy = -152.81435187 Ry Harris-Foulkes estimate = -152.90042782 Ry estimated scf accuracy < 0.97951795 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 4.0 negative rho (up, down): 1.071E-05 0.000E+00 total cpu time spent up to now is 25.0 secs total energy = -152.90669281 Ry Harris-Foulkes estimate = -152.90619502 Ry estimated scf accuracy < 1.40476651 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.0 negative rho (up, down): 1.583E-05 0.000E+00 total cpu time spent up to now is 26.3 secs total energy = -152.89695091 Ry Harris-Foulkes estimate = -152.90768436 Ry estimated scf accuracy < 1.27311339 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.0 negative rho (up, down): 1.565E-04 0.000E+00 total cpu time spent up to now is 27.6 secs total energy = -152.83495525 Ry Harris-Foulkes estimate = -152.89724404 Ry estimated scf accuracy < 1.13264471 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.0 negative rho (up, down): 1.514E-04 0.000E+00 total cpu time spent up to now is 29.2 secs total energy = -152.88589700 Ry Harris-Foulkes estimate = -152.88500813 Ry estimated scf accuracy < 0.12657276 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.0 negative rho (up, down): 1.385E-04 0.000E+00 total cpu time spent up to now is 30.4 secs total energy = -152.88007281 Ry Harris-Foulkes estimate = -152.88612672 Ry estimated scf accuracy < 0.14613918 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.0 negative rho (up, down): 5.910E-05 0.000E+00 total cpu time spent up to now is 31.8 secs total energy = -152.86634876 Ry Harris-Foulkes estimate = -152.88032584 Ry estimated scf accuracy < 0.13406642 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.0 negative rho (up, down): 6.426E-05 0.000E+00 total cpu time spent up to now is 33.1 secs total energy = -152.87267318 Ry Harris-Foulkes estimate = -152.87409949 Ry estimated scf accuracy < 0.05180083 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.0 negative rho (up, down): 1.299E-04 0.000E+00 total cpu time spent up to now is 34.7 secs total energy = -152.87261970 Ry Harris-Foulkes estimate = -152.87435164 Ry estimated scf accuracy < 0.01922986 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-05, avg # of iterations = 1.0 negative rho (up, down): 2.204E-04 0.000E+00 total cpu time spent up to now is 36.0 secs total energy = -152.87316884 Ry Harris-Foulkes estimate = -152.87563650 Ry estimated scf accuracy < 0.08727358 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-05, avg # of iterations = 1.0 negative rho (up, down): 1.238E-04 0.000E+00 total cpu time spent up to now is 37.4 secs total energy = -152.87354297 Ry Harris-Foulkes estimate = -152.87420018 Ry estimated scf accuracy < 0.00242570 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 2.0 negative rho (up, down): 1.063E-04 0.000E+00 total cpu time spent up to now is 38.7 secs total energy = -152.87400778 Ry Harris-Foulkes estimate = -152.87457858 Ry estimated scf accuracy < 0.02579430 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 negative rho (up, down): 7.960E-05 0.000E+00 total cpu time spent up to now is 40.0 secs total energy = -152.87408873 Ry Harris-Foulkes estimate = -152.87419423 Ry estimated scf accuracy < 0.00837964 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 negative rho (up, down): 8.244E-05 0.000E+00 total cpu time spent up to now is 41.3 secs total energy = -152.87414575 Ry Harris-Foulkes estimate = -152.87411978 Ry estimated scf accuracy < 0.00504763 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 negative rho (up, down): 8.187E-05 0.000E+00 total cpu time spent up to now is 42.5 secs total energy = -152.87415079 Ry Harris-Foulkes estimate = -152.87415108 Ry estimated scf accuracy < 0.00593426 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 negative rho (up, down): 1.101E-04 0.000E+00 total cpu time spent up to now is 43.7 secs total energy = -152.87397239 Ry Harris-Foulkes estimate = -152.87415331 Ry estimated scf accuracy < 0.00611321 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 negative rho (up, down): 1.103E-04 0.000E+00 total cpu time spent up to now is 45.0 secs total energy = -152.87399142 Ry Harris-Foulkes estimate = -152.87402454 Ry estimated scf accuracy < 0.00120646 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 1.0 negative rho (up, down): 1.142E-04 0.000E+00 total cpu time spent up to now is 46.3 secs total energy = -152.87397616 Ry Harris-Foulkes estimate = -152.87399988 Ry estimated scf accuracy < 0.00060299 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 1.0 negative rho (up, down): 1.119E-04 0.000E+00 total cpu time spent up to now is 47.6 secs total energy = -152.87397232 Ry Harris-Foulkes estimate = -152.87398451 Ry estimated scf accuracy < 0.00021275 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-07, avg # of iterations = 3.0 negative rho (up, down): 1.097E-04 0.000E+00 total cpu time spent up to now is 49.0 secs total energy = -152.87398322 Ry Harris-Foulkes estimate = -152.87398472 Ry estimated scf accuracy < 0.00002856 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 2.8 negative rho (up, down): 1.091E-04 0.000E+00 total cpu time spent up to now is 50.4 secs total energy = -152.87398539 Ry Harris-Foulkes estimate = -152.87398546 Ry estimated scf accuracy < 0.00000125 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-09, avg # of iterations = 4.8 negative rho (up, down): 1.090E-04 0.000E+00 total cpu time spent up to now is 52.3 secs total energy = -152.87398555 Ry Harris-Foulkes estimate = -152.87398571 Ry estimated scf accuracy < 0.00000186 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-09, avg # of iterations = 1.0 negative rho (up, down): 1.090E-04 0.000E+00 total cpu time spent up to now is 53.6 secs total energy = -152.87398560 Ry Harris-Foulkes estimate = -152.87398562 Ry estimated scf accuracy < 0.00000018 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-10, avg # of iterations = 3.8 negative rho (up, down): 1.090E-04 0.000E+00 total cpu time spent up to now is 55.1 secs total energy = -152.87398561 Ry Harris-Foulkes estimate = -152.87398564 Ry estimated scf accuracy < 0.00000050 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-10, avg # of iterations = 2.2 negative rho (up, down): 1.092E-04 0.000E+00 total cpu time spent up to now is 56.5 secs total energy = -152.87398561 Ry Harris-Foulkes estimate = -152.87398563 Ry estimated scf accuracy < 0.00000005 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 3.3 negative rho (up, down): 1.092E-04 0.000E+00 total cpu time spent up to now is 58.1 secs total energy = -152.87398562 Ry Harris-Foulkes estimate = -152.87398562 Ry estimated scf accuracy < 0.00000002 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 1.2 negative rho (up, down): 1.092E-04 0.000E+00 total cpu time spent up to now is 59.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21631 PWs) bands (ev): -25.1135 -25.1135 -14.9738 -14.9738 -14.9223 -14.9223 -14.0854 -14.0854 -3.8932 -3.8932 -3.6950 -3.6950 -3.5823 -3.5823 -3.5782 -3.5782 -3.5339 -3.5339 -3.3214 -3.3214 -3.2206 -3.2206 -3.2114 -3.2114 -2.9175 -2.9175 -2.2527 -2.2527 -2.1926 -2.1926 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 0.9986 0.9986 0.3092 0.3092 0.1849 0.1849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 21570 PWs) bands (ev): -25.1134 -25.1134 -14.9738 -14.9738 -14.9223 -14.9223 -14.0853 -14.0853 -3.8861 -3.8856 -3.6948 -3.6946 -3.5820 -3.5819 -3.5788 -3.5779 -3.5344 -3.5343 -3.3213 -3.3211 -3.2205 -3.2205 -3.2012 -3.2009 -2.9077 -2.9069 -2.2670 -2.2665 -2.2015 -2.2015 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 0.9986 0.9986 0.3074 0.3073 0.0970 0.0953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 21580 PWs) bands (ev): -25.1134 -25.1134 -14.9738 -14.9738 -14.9223 -14.9223 -14.0853 -14.0853 -3.8794 -3.8787 -3.6947 -3.6943 -3.5818 -3.5817 -3.5790 -3.5779 -3.5348 -3.5347 -3.3211 -3.3208 -3.2201 -3.2201 -3.1920 -3.1917 -2.8981 -2.8970 -2.2736 -2.2731 -2.2147 -2.2146 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 0.9986 0.9986 0.3008 0.3008 0.0519 0.0507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 21557 PWs) bands (ev): -25.1134 -25.1134 -14.9738 -14.9738 -14.9223 -14.9223 -14.0856 -14.0856 -3.9281 -3.9274 -3.6946 -3.6942 -3.5925 -3.5915 -3.5812 -3.5812 -3.5453 -3.5451 -3.3220 -3.3218 -3.3071 -3.3071 -3.2204 -3.2204 -2.5247 -2.5228 -2.2250 -2.2231 -2.1640 -2.1639 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 0.9987 0.9961 0.9961 0.3066 0.3066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 21570 PWs) bands (ev): -25.1134 -25.1134 -14.9738 -14.9738 -14.9223 -14.9223 -14.0857 -14.0857 -3.9393 -3.9393 -3.6948 -3.6948 -3.5912 -3.5912 -3.5818 -3.5818 -3.5440 -3.5440 -3.3282 -3.3282 -3.3223 -3.3223 -3.2210 -3.2210 -2.5480 -2.5480 -2.2084 -2.2084 -2.1471 -2.1471 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 0.9992 0.9992 0.9987 0.9987 0.3152 0.3152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.0000 ( 21580 PWs) bands (ev): -25.1134 -25.1134 -14.9738 -14.9738 -14.9223 -14.9223 -14.0857 -14.0857 -3.9336 -3.9331 -3.6947 -3.6944 -3.5920 -3.5913 -3.5815 -3.5815 -3.5447 -3.5445 -3.3228 -3.3227 -3.3168 -3.3167 -3.2207 -3.2207 -2.5362 -2.5348 -2.2192 -2.2176 -2.1544 -2.1544 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 0.9988 0.9988 0.9981 0.9981 0.3104 0.3104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.2315 ev ! total energy = -152.87398562 Ry Harris-Foulkes estimate = -152.87398562 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -212.45671363 Ry hartree contribution = 118.85072247 Ry xc contribution = -69.30721472 Ry ewald contribution = 10.04068796 Ry smearing contrib. (-TS) = -0.00146769 Ry convergence has been achieved in 37 iterations Writing output data file Fe2O.save init_run : 2.32s CPU 1.36s WALL ( 1 calls) electrons : 101.76s CPU 55.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 0.53s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 67.72s CPU 35.79s WALL ( 37 calls) sum_band : 19.86s CPU 11.51s WALL ( 37 calls) v_of_rho : 1.56s CPU 0.79s WALL ( 38 calls) v_h : 0.16s CPU 0.06s WALL ( 38 calls) v_xc : 1.40s CPU 0.74s WALL ( 38 calls) newd : 10.57s CPU 6.72s WALL ( 38 calls) mix_rho : 1.34s CPU 0.67s WALL ( 37 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.14s WALL ( 450 calls) cegterg : 64.67s CPU 34.26s WALL ( 222 calls) Called by sum_band: sum_band:bec : 1.59s CPU 0.81s WALL ( 222 calls) addusdens : 6.58s CPU 4.54s WALL ( 37 calls) Called by *egterg: h_psi : 43.63s CPU 23.22s WALL ( 767 calls) s_psi : 1.09s CPU 0.56s WALL ( 767 calls) g_psi : 0.06s CPU 0.03s WALL ( 539 calls) cdiaghg : 14.54s CPU 7.65s WALL ( 761 calls) cegterg:over : 1.70s CPU 0.88s WALL ( 539 calls) cegterg:upda : 1.99s CPU 1.01s WALL ( 539 calls) cegterg:last : 0.63s CPU 0.36s WALL ( 228 calls) cdiaghg:chol : 0.67s CPU 0.36s WALL ( 761 calls) cdiaghg:inve : 0.19s CPU 0.08s WALL ( 761 calls) cdiaghg:para : 1.00s CPU 0.55s WALL ( 1522 calls) Called by h_psi: h_psi:vloc : 40.77s CPU 21.71s WALL ( 767 calls) h_psi:vnl : 2.78s CPU 1.45s WALL ( 767 calls) add_vuspsi : 1.44s CPU 0.72s WALL ( 767 calls) General routines calbec : 1.88s CPU 1.02s WALL ( 989 calls) fft : 4.10s CPU 2.12s WALL ( 1162 calls) ffts : 0.45s CPU 0.21s WALL ( 300 calls) fftw : 47.05s CPU 25.03s WALL ( 75552 calls) interpolate : 1.32s CPU 0.65s WALL ( 300 calls) Parallel routines fft_scatter : 39.32s CPU 20.81s WALL ( 77014 calls) PWSCF : 1m46.64s CPU 1m 0.84s WALL This run was terminated on: 6:54:58 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=