Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:57 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 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 1086 454 78 Max 40 23 7 1089 470 83 Sum 1389 793 241 39127 16663 2897 bravais-lattice index = 14 lattice parameter (alat) = 7.3284 a.u. unit-cell volume = 393.5681 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 7.328357 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 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Fe 8.00 55.84500 Fe( 1.00) C 4.00 12.01070 C( 1.00) 24 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 [0,0,1] 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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) 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 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6S4 -6S4 6s_d -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 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 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 39127 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16663 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 128, 44) NL pseudopotentials 0.15 Mb ( 64, 150) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1087) G-vector shells 0.00 Mb ( 278) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 128, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.20 Mb ( 150, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 35.99782, renormalised to 36.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.2 secs total energy = -256.27668558 Ry Harris-Foulkes estimate = -257.31544423 Ry estimated scf accuracy < 1.28218303 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 4.2 total cpu time spent up to now is 7.1 secs total energy = -255.91325449 Ry Harris-Foulkes estimate = -258.56149067 Ry estimated scf accuracy < 8.11052377 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 4.0 total cpu time spent up to now is 9.6 secs total energy = -257.07724680 Ry Harris-Foulkes estimate = -257.09636424 Ry estimated scf accuracy < 0.05022606 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.3 total cpu time spent up to now is 11.4 secs total energy = -257.08372100 Ry Harris-Foulkes estimate = -257.08529886 Ry estimated scf accuracy < 0.00512251 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 3.9 total cpu time spent up to now is 13.5 secs total energy = -257.08444973 Ry Harris-Foulkes estimate = -257.08473954 Ry estimated scf accuracy < 0.00070760 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 4.8 total cpu time spent up to now is 16.3 secs total energy = -257.08471216 Ry Harris-Foulkes estimate = -257.08477002 Ry estimated scf accuracy < 0.00011982 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-07, avg # of iterations = 3.0 total cpu time spent up to now is 18.3 secs total energy = -257.08473677 Ry Harris-Foulkes estimate = -257.08473728 Ry estimated scf accuracy < 0.00000153 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 4.9 total cpu time spent up to now is 21.3 secs total energy = -257.08473838 Ry Harris-Foulkes estimate = -257.08473861 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-10, avg # of iterations = 3.8 total cpu time spent up to now is 23.8 secs total energy = -257.08473851 Ry Harris-Foulkes estimate = -257.08473861 Ry estimated scf accuracy < 0.00000033 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 25.3 secs total energy = -257.08473850 Ry Harris-Foulkes estimate = -257.08473853 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.8 total cpu time spent up to now is 27.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -1.0729 -1.0729 5.8407 5.8407 5.8407 5.8407 5.8617 5.8617 6.0341 6.0341 8.1544 8.1544 8.1544 8.1544 8.9011 8.9011 8.9011 8.9011 8.9156 8.9156 9.5071 9.5071 10.5525 10.5525 10.5525 10.5525 10.8705 10.8705 10.9112 10.9112 10.9112 10.9112 11.3027 11.3027 11.3407 11.3407 11.3407 11.3407 11.5988 11.5988 11.5988 11.5988 11.6867 11.6867 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.8808 0.8808 0.8808 0.8808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2052 PWs) bands (ev): -0.9527 -0.9527 5.3075 5.3075 5.9739 5.9739 5.9891 5.9891 6.5410 6.5410 8.2333 8.2333 8.2567 8.2567 8.7745 8.7745 8.9566 8.9566 8.9606 8.9606 9.4582 9.4582 10.3547 10.3547 10.5071 10.5071 10.6785 10.6785 10.7079 10.7079 10.9603 10.9603 11.1018 11.1018 11.2243 11.2243 11.2682 11.2682 11.3250 11.3250 11.5460 11.5460 11.5991 11.5991 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1676 0.1676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2056 PWs) bands (ev): -0.6870 -0.6870 4.7076 4.7076 6.2759 6.2759 6.2940 6.2940 7.1711 7.1711 8.3345 8.3345 8.5642 8.5642 8.6718 8.6718 9.0387 9.0387 9.0516 9.0516 9.2206 9.2206 9.8237 9.8237 9.8305 9.8305 10.3585 10.3585 10.3855 10.3855 10.6822 10.6822 10.8177 10.8177 10.9581 10.9581 10.9618 10.9618 11.1979 11.1979 11.4887 11.4887 11.5056 11.5056 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 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 0.9999 0.1910 0.1910 0.1522 0.1522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2088 PWs) bands (ev): -0.5377 -0.5377 4.4325 4.4325 6.4526 6.4526 6.4728 6.4728 7.7947 7.7947 7.9544 7.9544 8.7918 8.7918 9.0049 9.0049 9.0360 9.0360 9.0441 9.0441 9.0654 9.0654 9.1510 9.1510 9.5684 9.5684 10.2875 10.2875 10.3355 10.3355 10.4090 10.4090 10.6959 10.6959 10.7148 10.7148 10.9032 10.9032 11.0963 11.0963 11.4743 11.4743 11.4806 11.4806 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 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 0.9301 0.9301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2063 PWs) bands (ev): -0.8444 -0.8442 5.2493 5.2497 5.8533 5.8549 6.0855 6.0874 6.8481 6.8491 8.3150 8.3171 8.3191 8.3239 8.6564 8.6719 8.9369 8.9395 9.0674 9.0704 9.4436 9.4675 10.2023 10.2030 10.2322 10.2414 10.5407 10.5876 10.6295 10.6709 10.7975 10.8543 10.9461 10.9621 11.0313 11.0770 11.1145 11.1362 11.2235 11.2576 11.4887 11.4923 11.5442 11.5616 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.3633 0.1499 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2064 PWs) bands (ev): -0.6075 -0.6069 4.8766 4.8771 6.0670 6.0692 6.3148 6.3163 7.3891 7.3911 8.3997 8.4071 8.5358 8.5482 8.5612 8.5708 8.9177 8.9248 9.1728 9.1908 9.3818 9.4064 9.6305 9.6360 9.6902 9.7101 10.2481 10.3210 10.4594 10.4692 10.5771 10.6003 10.7046 10.7423 10.8730 10.8743 10.9003 10.9301 11.1218 11.1572 11.3788 11.3891 11.5089 11.5315 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 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 0.9919 0.9911 0.9429 0.6488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2060 PWs) bands (ev): -0.4764 -0.4757 4.6552 4.6557 6.2636 6.2652 6.4415 6.4442 7.9638 7.9667 8.0492 8.0580 8.4716 8.4875 8.8605 8.9059 8.9889 8.9941 9.0108 9.0112 9.2785 9.2926 9.3626 9.3656 9.5131 9.5624 10.1017 10.1852 10.3541 10.3720 10.4660 10.5008 10.5596 10.6025 10.6519 10.6655 10.9261 10.9666 11.1729 11.1916 11.2458 11.2556 11.3513 11.3718 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 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 0.7124 0.1120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2073 PWs) bands (ev): -0.4379 -0.4371 5.2065 5.2070 5.8019 5.8044 6.3619 6.3667 7.7957 7.7997 8.2409 8.2432 8.5608 8.5694 8.6021 8.6120 8.9962 9.0050 9.2395 9.2448 9.2883 9.3196 9.5010 9.5144 9.5430 9.5673 10.1894 10.2172 10.2563 10.2640 10.3717 10.3851 10.4379 10.4559 10.6123 10.6138 10.9450 10.9860 11.1359 11.1643 11.1886 11.1928 12.0384 12.0476 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 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 0.3825 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2080 PWs) bands (ev): -0.3471 -0.3463 5.2391 5.2403 5.9047 5.9063 6.3610 6.3697 7.9258 7.9271 8.2783 8.2798 8.3950 8.4023 8.7652 8.7810 8.9263 8.9418 9.0919 9.1059 9.3835 9.3945 9.4340 9.4360 9.6679 9.7196 10.0197 10.0715 10.1254 10.1867 10.2940 10.2959 10.3372 10.3473 10.4204 10.4359 10.8306 10.8613 11.0968 11.0971 11.5206 11.5359 11.5619 11.5825 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 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 0.9996 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2096 PWs) bands (ev): -0.2786 -0.2786 5.7250 5.7250 5.7452 5.7452 6.2143 6.2143 7.6791 7.6791 8.4180 8.4180 8.4415 8.4415 8.7173 8.7173 8.9829 8.9829 9.2499 9.2499 9.4163 9.4163 9.4523 9.4523 9.7961 9.7961 9.8187 9.8187 10.1645 10.1645 10.2033 10.2033 10.2110 10.2110 10.2494 10.2494 10.7324 10.7324 10.9725 10.9725 11.9469 11.9469 11.9796 11.9796 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 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 0.0758 0.0758 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2064 PWs) bands (ev): -0.7475 -0.7475 5.2421 5.2421 5.9613 5.9644 5.9806 5.9806 7.0647 7.0647 8.3683 8.3710 8.3710 8.3821 8.5288 8.5288 9.0865 9.0946 9.1078 9.1078 9.3937 9.3937 10.0330 10.0347 10.0347 10.0481 10.4746 10.4811 10.4811 10.4925 10.7343 10.7358 10.7360 10.7360 10.9850 10.9850 11.2867 11.2894 11.2894 11.3226 11.3720 11.3720 11.4795 11.4795 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 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 0.0317 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2078 PWs) bands (ev): -0.5383 -0.5378 5.0244 5.0248 6.0407 6.0454 6.2323 6.2335 7.5016 7.5019 8.3697 8.3780 8.4984 8.5107 8.5219 8.5459 9.0504 9.0609 9.1653 9.1673 9.3821 9.4124 9.5679 9.5830 9.6808 9.6821 10.2551 10.2804 10.3055 10.3299 10.4856 10.5055 10.7089 10.7178 10.7916 10.7997 10.9272 10.9469 11.2581 11.2589 11.3994 11.4016 11.5251 11.5307 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 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 0.6958 0.3503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2084 PWs) bands (ev): -0.4243 -0.4235 4.8551 4.8555 6.1670 6.1744 6.3805 6.3815 7.8725 7.8790 8.2248 8.2495 8.4587 8.4717 8.5858 8.6101 9.0522 9.0604 9.1181 9.1263 9.3093 9.3529 9.4162 9.4524 9.6190 9.6386 10.0931 10.1180 10.2178 10.2328 10.3523 10.3941 10.5271 10.5435 10.8236 10.8670 10.9454 10.9588 11.1923 11.1976 11.2890 11.2919 11.3323 11.3376 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 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 0.9998 0.9948 0.3744 0.1825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2072 PWs) bands (ev): -0.3924 -0.3919 5.3119 5.3133 5.8693 5.8720 6.2510 6.2557 7.7466 7.7478 8.3027 8.3033 8.4572 8.4637 8.4966 8.4995 9.1545 9.1621 9.2883 9.2978 9.3323 9.3339 9.5481 9.5493 9.6257 9.6387 10.0843 10.0977 10.1477 10.1527 10.4412 10.4462 10.4920 10.5122 10.6809 10.6943 11.0771 11.1027 11.1156 11.1425 11.3502 11.3519 11.7841 11.7896 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2088 PWs) bands (ev): -0.3153 -0.3146 5.3607 5.3648 5.9086 5.9175 6.2680 6.2758 7.8605 7.8675 8.3014 8.3154 8.3464 8.3513 8.5141 8.5163 9.1571 9.1762 9.2812 9.2868 9.3853 9.4136 9.5430 9.5814 9.7493 9.7726 9.8969 9.9235 10.0618 10.0657 10.3265 10.3338 10.3702 10.4100 10.6299 10.6617 10.9899 11.0140 11.2593 11.2627 11.4172 11.4398 11.5169 11.5410 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 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 0.0223 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2080 PWs) bands (ev): -0.2581 -0.2581 5.7616 5.7616 5.7811 5.7811 6.1317 6.1317 7.7909 7.7909 8.3000 8.3000 8.3183 8.3183 8.5155 8.5155 9.2321 9.2321 9.5004 9.5004 9.5142 9.5142 9.5533 9.5533 9.7973 9.7973 9.8649 9.8649 9.8811 9.8811 10.2031 10.2031 10.4501 10.4501 10.4831 10.4831 10.8727 10.8727 11.1917 11.1917 11.7974 11.7974 11.8937 11.8940 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 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2088 PWs) bands (ev): -0.2984 -0.2984 5.5340 5.5340 5.9931 5.9977 6.0162 6.0162 7.8035 7.8035 8.2748 8.2803 8.2803 8.2891 8.4750 8.4750 9.3088 9.3236 9.3236 9.3247 9.5829 9.5829 9.6794 9.7166 9.7166 9.7250 9.9881 9.9920 10.0435 10.0435 10.2185 10.2185 10.7760 10.7760 10.8288 10.8378 11.2384 11.2384 11.2929 11.2929 11.2980 11.3158 11.3993 11.3993 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 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 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2078 PWs) bands (ev): -0.2499 -0.2496 5.6348 5.6451 5.8815 5.8976 6.0720 6.0747 7.8941 7.9013 8.1770 8.1893 8.1961 8.2028 8.5423 8.5454 9.3136 9.3265 9.5155 9.5190 9.6399 9.6718 9.7340 9.7550 9.7944 9.8074 9.9477 9.9778 10.0101 10.0368 10.1003 10.1155 10.6899 10.7201 10.9976 11.0146 11.1549 11.1944 11.2937 11.3024 11.3838 11.3862 11.4112 11.4147 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 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 0.0127 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2064 PWs) bands (ev): -0.2162 -0.2162 5.8275 5.8275 5.8448 5.8448 5.9572 5.9572 7.9601 7.9601 8.1057 8.1057 8.1185 8.1185 8.6258 8.6258 9.4226 9.4226 9.6058 9.6058 9.7201 9.7201 9.7554 9.7554 9.9562 9.9562 10.0182 10.0182 10.0644 10.0644 10.0938 10.0938 10.8689 10.8689 10.9096 10.9096 11.2022 11.2022 11.2959 11.2959 11.4177 11.4177 11.6863 11.6863 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.8928 0.8928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2008 PWs) bands (ev): -0.1948 -0.1948 5.8569 5.8569 5.8569 5.8569 5.8839 5.8839 8.0212 8.0212 8.0212 8.0212 8.0378 8.0378 8.8020 8.8020 9.5209 9.5209 9.5209 9.5209 9.8406 9.8406 9.8406 9.8406 9.9131 9.9131 10.2568 10.2568 10.2568 10.2568 10.2790 10.2790 11.2032 11.2032 11.2489 11.2489 11.2489 11.2489 11.3421 11.3421 11.3798 11.3798 11.3799 11.3799 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9384 ev ! total energy = -257.08473852 Ry Harris-Foulkes estimate = -257.08473852 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.83100356 Ry hartree contribution = 39.34302223 Ry xc contribution = -127.28175406 Ry ewald contribution = -175.97638611 Ry smearing contrib. (-TS) = -0.00062414 Ry convergence has been achieved in 11 iterations Writing output data file Fe4C.save init_run : 2.03s CPU 1.10s WALL ( 1 calls) electrons : 47.59s CPU 25.04s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 0.73s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 38.57s CPU 20.24s WALL ( 11 calls) sum_band : 6.49s CPU 3.44s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 12 calls) v_h : 0.04s CPU 0.02s WALL ( 12 calls) v_xc : 0.07s CPU 0.04s WALL ( 12 calls) newd : 2.51s CPU 1.34s WALL ( 12 calls) mix_rho : 0.06s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.04s WALL ( 460 calls) cegterg : 37.41s CPU 19.63s WALL ( 220 calls) Called by sum_band: sum_band:bec : 3.12s CPU 1.57s WALL ( 220 calls) addusdens : 0.42s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 17.88s CPU 9.65s WALL ( 1014 calls) s_psi : 2.09s CPU 1.06s WALL ( 1014 calls) g_psi : 0.02s CPU 0.02s WALL ( 774 calls) cdiaghg : 15.64s CPU 8.01s WALL ( 994 calls) cegterg:over : 1.11s CPU 0.57s WALL ( 774 calls) cegterg:upda : 0.79s CPU 0.39s WALL ( 774 calls) cegterg:last : 0.32s CPU 0.16s WALL ( 238 calls) cdiaghg:chol : 0.75s CPU 0.43s WALL ( 994 calls) cdiaghg:inve : 0.50s CPU 0.21s WALL ( 994 calls) cdiaghg:para : 0.92s CPU 0.44s WALL ( 1988 calls) Called by h_psi: h_psi:vloc : 13.20s CPU 7.21s WALL ( 1014 calls) h_psi:vnl : 4.63s CPU 2.42s WALL ( 1014 calls) add_vuspsi : 2.96s CPU 1.51s WALL ( 1014 calls) General routines calbec : 2.15s CPU 1.17s WALL ( 1234 calls) fft : 0.25s CPU 0.14s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 14.18s CPU 7.77s WALL ( 142768 calls) interpolate : 0.08s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 9.59s CPU 5.14s WALL ( 143216 calls) PWSCF : 51.68s CPU 28.62s WALL This run was terminated on: 15:41:26 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=