Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:59 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 Parallel version (MPI), running on 36 processors 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 k-point group (pool) 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 29 23 6 701 471 78 Max 30 24 7 704 487 83 Sum 1069 829 249 25287 17251 2921 bravais-lattice index = 14 lattice parameter (alat) = 7.5060 a.u. unit-cell volume = 408.1945 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 7.505992 celldm(2)= 1.000000 celldm(3)= 0.965257 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 0.965257 ) 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 1.035994 ) 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 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) 16 Sym. Ops., with 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 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 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 40 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 0.1726656), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3453312), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5179969), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1726656), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3453312), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5179969), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1726656), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3453312), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5179969), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1726656), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3453312), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5179969), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1726656), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3453312), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5179969), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1726656), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3453312), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5179969), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1726656), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3453312), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5179969), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1726656), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3453312), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5179969), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1726656), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3453312), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5179969), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1726656), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3453312), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5179969), 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 = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 25287 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 17251 G-vectors FFT dimensions: ( 36, 36, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 132, 16) NL pseudopotentials 0.03 Mb ( 66, 34) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.01 Mb ( 704) G-vector shells 0.00 Mb ( 346) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 132, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 34, 2, 16) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 7.99946, renormalised to 8.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 11.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 2.2 secs total energy = -60.50439019 Ry Harris-Foulkes estimate = -60.79437063 Ry estimated scf accuracy < 0.35747295 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 3.1 total cpu time spent up to now is 3.1 secs total energy = -59.89634151 Ry Harris-Foulkes estimate = -61.77509821 Ry estimated scf accuracy < 10.27408569 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 2.7 total cpu time spent up to now is 3.9 secs total energy = -60.75926782 Ry Harris-Foulkes estimate = -60.76015528 Ry estimated scf accuracy < 0.00213820 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 3.2 total cpu time spent up to now is 4.7 secs total energy = -60.76019599 Ry Harris-Foulkes estimate = -60.76197950 Ry estimated scf accuracy < 0.01270763 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 5.3 secs total energy = -60.76101043 Ry Harris-Foulkes estimate = -60.76113176 Ry estimated scf accuracy < 0.00057661 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-06, avg # of iterations = 1.4 total cpu time spent up to now is 5.8 secs total energy = -60.76104403 Ry Harris-Foulkes estimate = -60.76104567 Ry estimated scf accuracy < 0.00000492 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6.6 secs total energy = -60.76104527 Ry Harris-Foulkes estimate = -60.76104541 Ry estimated scf accuracy < 0.00000092 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.1 total cpu time spent up to now is 7.2 secs total energy = -60.76104537 Ry Harris-Foulkes estimate = -60.76104537 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 3.1 total cpu time spent up to now is 7.9 secs total energy = -60.76104537 Ry Harris-Foulkes estimate = -60.76104538 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2147 PWs) bands (ev): -3.0697 -3.0697 -1.2198 -1.2198 -1.1890 -1.1890 -0.7967 -0.7967 -0.7900 -0.7900 -0.7168 -0.7168 6.1651 6.1651 6.2288 6.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0844 0.0844 0.0535 0.0535 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1727 ( 2123 PWs) bands (ev): -2.7944 -2.7944 -1.1763 -1.1763 -1.1628 -1.1628 -0.8240 -0.8240 -0.8083 -0.8083 -0.7383 -0.7383 4.6122 4.6122 6.4577 6.4578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4071 0.4071 0.1786 0.1786 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3453 ( 2164 PWs) bands (ev): -2.0793 -2.0793 -1.1517 -1.1517 -0.9790 -0.9790 -0.8589 -0.8589 -0.8497 -0.8497 -0.7524 -0.7524 2.0913 2.0913 7.1987 7.2011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8992 0.8992 0.8193 0.8193 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5180 ( 2176 PWs) bands (ev): -1.6391 -1.6391 -1.1395 -1.1395 -0.9470 -0.9470 -0.8892 -0.8892 -0.7523 -0.7523 -0.2360 -0.2360 0.4464 0.4464 7.7506 7.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9880 0.9880 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2146 PWs) bands (ev): -2.8240 -2.8240 -1.2046 -1.2046 -1.1441 -1.1441 -0.8211 -0.8211 -0.8018 -0.8018 -0.7309 -0.7309 4.1539 4.1539 6.4540 6.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3568 0.3568 0.1185 0.1185 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1727 ( 2142 PWs) bands (ev): -2.5475 -2.5475 -1.1581 -1.1581 -1.1232 -1.1232 -0.8452 -0.8452 -0.8200 -0.8200 -0.7576 -0.7576 4.4293 4.4293 4.8679 4.8679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7650 0.7650 0.3391 0.3391 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3453 ( 2148 PWs) bands (ev): -1.8414 -1.8414 -1.1139 -1.1139 -0.9985 -0.9985 -0.8810 -0.8810 -0.8129 -0.8129 -0.7742 -0.7742 2.3391 2.3391 5.2039 5.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9784 0.9784 0.2335 0.2335 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5180 ( 2160 PWs) bands (ev): -1.4534 -1.4534 -1.0975 -1.0975 -1.0023 -1.0023 -0.9039 -0.9039 -0.7771 -0.7771 -0.1744 -0.1744 0.7464 0.7464 5.8973 5.8973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2154 PWs) bands (ev): -2.1940 -2.1940 -1.1820 -1.1820 -0.9728 -0.9728 -0.8451 -0.8451 -0.8334 -0.8334 -0.7426 -0.7426 1.8389 1.8389 7.1043 7.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7648 0.7648 0.5782 0.5782 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1727 ( 2144 PWs) bands (ev): -1.9224 -1.9224 -1.1372 -1.1372 -0.9962 -0.9962 -0.8703 -0.8703 -0.8060 -0.8060 -0.7706 -0.7706 2.1196 2.1196 5.5497 5.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9537 0.9537 0.1543 0.1543 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3453 ( 2150 PWs) bands (ev): -1.3719 -1.3719 -1.1061 -1.1061 -0.8971 -0.8971 -0.8670 -0.8670 -0.8034 -0.8034 -0.6383 -0.6383 2.7619 2.7619 3.1395 3.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.9419 0.9419 0.1316 0.1316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5180 ( 2156 PWs) bands (ev): -1.2281 -1.2281 -1.1469 -1.1469 -0.9032 -0.9032 -0.8536 -0.8536 -0.7796 -0.7796 0.1914 0.1914 1.4434 1.4434 3.5602 3.5602 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.8586 0.8586 0.0257 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2144 PWs) bands (ev): -1.7938 -1.7938 -1.1711 -1.1711 -0.9213 -0.9213 -0.8612 -0.8612 -0.7438 -0.7438 -0.3829 -0.3829 0.4092 0.4092 7.5713 7.5713 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9135 0.9135 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1727 ( 2136 PWs) bands (ev): -1.5559 -1.5559 -1.1257 -1.1257 -0.9868 -0.9868 -0.8857 -0.8857 -0.7777 -0.7777 -0.3360 -0.3360 0.7487 0.7487 6.1419 6.1419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9846 0.9846 0.0224 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3453 ( 2136 PWs) bands (ev): -1.2379 -1.2379 -1.1419 -1.1419 -0.8921 -0.8921 -0.8575 -0.8575 -0.7888 -0.7888 0.0159 0.0159 1.5401 1.5401 3.5907 3.5907 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9904 0.9904 0.8894 0.8894 0.0490 0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5180 ( 2148 PWs) bands (ev): -1.1947 -1.1947 -1.1860 -1.1860 -0.9008 -0.9008 -0.8536 -0.8536 -0.6600 -0.6600 0.9208 0.9208 1.9394 1.9394 2.1399 2.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.8581 0.8581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2141 PWs) bands (ev): -2.5780 -2.5780 -1.1773 -1.1773 -1.1121 -1.1121 -0.8461 -0.8461 -0.8109 -0.8109 -0.7487 -0.7487 4.3764 4.3764 4.4360 4.4360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7774 0.7774 0.2080 0.2080 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1727 ( 2143 PWs) bands (ev): -2.2994 -2.2994 -1.1257 -1.1257 -1.1001 -1.1001 -0.8550 -0.8550 -0.8398 -0.8398 -0.7801 -0.7801 4.6548 4.6548 4.7063 4.7063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8703 0.8703 0.6878 0.6878 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3453 ( 2139 PWs) bands (ev): -1.6037 -1.6037 -1.0827 -1.0827 -1.0034 -1.0034 -0.9050 -0.9050 -0.8156 -0.8156 -0.7641 -0.7641 2.5870 2.5870 5.4047 5.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.2703 0.2703 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5180 ( 2148 PWs) bands (ev): -1.2717 -1.2717 -1.0749 -1.0749 -1.0175 -1.0175 -0.9396 -0.9396 -0.8056 -0.8056 -0.0907 -0.0907 1.0317 1.0317 6.0210 6.0210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1507 0.1507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2151 PWs) bands (ev): -1.9581 -1.9581 -1.1378 -1.1378 -0.9928 -0.9928 -0.8630 -0.8630 -0.8089 -0.8089 -0.7630 -0.7630 2.0914 2.0914 5.0912 5.0912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9238 0.9238 0.1851 0.1851 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1727 ( 2156 PWs) bands (ev): -1.6846 -1.6846 -1.1013 -1.1013 -1.0006 -1.0006 -0.8931 -0.8931 -0.8159 -0.8159 -0.7620 -0.7620 2.3716 2.3716 5.3581 5.3581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.2752 0.2752 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3453 ( 2151 PWs) bands (ev): -1.2046 -1.2046 -1.0806 -1.0806 -0.9346 -0.9346 -0.8918 -0.8918 -0.8155 -0.8155 -0.5141 -0.5141 3.0215 3.0215 3.3758 3.3758 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9902 0.9902 0.2693 0.2693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5180 ( 2154 PWs) bands (ev): -1.1363 -1.1363 -1.0989 -1.0989 -0.9477 -0.9477 -0.8911 -0.8911 -0.7741 -0.7741 0.3464 0.3464 1.7164 1.7164 3.8068 3.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9896 0.9896 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2154 PWs) bands (ev): -1.5995 -1.5995 -1.1173 -1.1173 -0.9856 -0.9856 -0.8711 -0.8711 -0.7675 -0.7675 -0.3389 -0.3389 0.7110 0.7110 5.6771 5.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9565 0.9565 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1727 ( 2154 PWs) bands (ev): -1.3642 -1.3642 -1.0913 -1.0913 -1.0044 -1.0044 -0.9201 -0.9201 -0.8064 -0.8064 -0.2705 -0.2705 1.0328 1.0328 5.9194 5.9194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.1591 0.1591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3453 ( 2158 PWs) bands (ev): -1.1302 -1.1302 -1.1058 -1.1058 -0.9325 -0.9325 -0.9012 -0.9012 -0.7805 -0.7805 0.1703 0.1703 1.8113 1.8113 3.8322 3.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9950 0.9950 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5180 ( 2144 PWs) bands (ev): -1.1780 -1.1780 -1.0795 -1.0795 -0.9377 -0.9377 -0.9064 -0.9064 -0.6601 -0.6601 1.0848 1.0848 2.2124 2.2124 2.4128 2.4128 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2152 PWs) bands (ev): -1.4789 -1.4789 -1.0978 -1.0978 -0.8859 -0.8859 -0.8593 -0.8593 -0.7888 -0.7888 -0.6747 -0.6747 2.6248 2.6248 2.9187 2.9187 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9848 0.9848 0.9023 0.9023 0.0492 0.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1727 ( 2158 PWs) bands (ev): -1.2586 -1.2586 -1.0783 -1.0783 -0.9376 -0.9376 -0.8874 -0.8874 -0.8124 -0.8124 -0.5500 -0.5500 2.9182 2.9182 3.1816 3.1816 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9864 0.9864 0.2272 0.2272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3453 ( 2152 PWs) bands (ev): -1.1058 -1.1058 -1.0604 -1.0604 -0.9617 -0.9617 -0.8244 -0.8244 -0.8000 -0.8000 0.0354 0.0354 3.6548 3.6548 3.6995 3.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4150 0.4150 0.1053 0.1053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5180 ( 2154 PWs) bands (ev): -1.1247 -1.1247 -1.0806 -1.0806 -0.9779 -0.9779 -0.8043 -0.8043 -0.7367 -0.7367 0.9254 0.9254 2.3872 2.3872 4.2420 4.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1390 0.1390 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2144 PWs) bands (ev): -1.3306 -1.3306 -1.1254 -1.1254 -0.8767 -0.8767 -0.8465 -0.8465 -0.7799 -0.7799 -0.0296 -0.0296 1.4153 1.4153 3.3423 3.3423 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9707 0.9707 0.7819 0.7819 0.0262 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1727 ( 2156 PWs) bands (ev): -1.1581 -1.1581 -1.1103 -1.1103 -0.9381 -0.9381 -0.8934 -0.8934 -0.7791 -0.7791 0.1242 0.1242 1.7231 1.7231 3.6187 3.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9912 0.9912 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3453 ( 2164 PWs) bands (ev): -1.1104 -1.1104 -1.0757 -1.0757 -0.9856 -0.9856 -0.8098 -0.8098 -0.7440 -0.7440 0.7517 0.7517 2.4890 2.4890 4.1677 4.1677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1954 0.1954 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5180 ( 2160 PWs) bands (ev): -1.1493 -1.1493 -1.0903 -1.0903 -1.0049 -1.0049 -0.7754 -0.7754 -0.6580 -0.6580 1.6830 1.6830 2.8738 2.8738 3.0832 3.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0190 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2152 PWs) bands (ev): -1.2729 -1.2729 -1.1709 -1.1709 -0.8777 -0.8777 -0.8333 -0.8333 -0.6752 -0.6752 0.6821 0.6821 1.9078 1.9078 1.9455 1.9455 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9727 0.9727 0.5767 0.5767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1727 ( 2160 PWs) bands (ev): -1.1514 -1.1514 -1.1250 -1.1250 -0.9351 -0.9351 -0.9018 -0.9018 -0.6761 -0.6761 0.8478 0.8478 2.2166 2.2166 2.2565 2.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3453 ( 2172 PWs) bands (ev): -1.1215 -1.1215 -1.0975 -1.0975 -1.0122 -1.0122 -0.7798 -0.7798 -0.6733 -0.6733 1.4926 1.4926 2.9754 2.9754 3.0212 3.0212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0261 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5180 ( 2192 PWs) bands (ev): -1.1464 -1.1464 -1.1261 -1.1261 -1.0410 -1.0410 -0.6714 -0.6714 -0.6520 -0.6520 2.5412 2.5412 3.3294 3.3295 3.5372 3.5376 occupation numbers 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 the Fermi energy is -0.8291 ev ! total energy = -60.76104538 Ry Harris-Foulkes estimate = -60.76104538 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -25.37615926 Ry hartree contribution = 19.53926696 Ry xc contribution = -30.45417433 Ry ewald contribution = -24.46878188 Ry smearing contrib. (-TS) = -0.00119687 Ry convergence has been achieved in 10 iterations Writing output data file Fe.save init_run : 0.42s CPU 0.50s WALL ( 1 calls) electrons : 6.49s CPU 6.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.19s CPU 0.22s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.18s CPU 5.58s WALL ( 10 calls) sum_band : 1.10s CPU 1.12s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.01s WALL ( 11 calls) newd : 0.19s CPU 0.19s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 840 calls) cegterg : 4.88s CPU 5.06s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.39s WALL ( 400 calls) addusdens : 0.09s CPU 0.10s WALL ( 10 calls) Called by *egterg: h_psi : 2.84s CPU 3.02s WALL ( 1327 calls) s_psi : 0.07s CPU 0.08s WALL ( 1327 calls) g_psi : 0.00s CPU 0.01s WALL ( 887 calls) cdiaghg : 1.76s CPU 1.73s WALL ( 1287 calls) cegterg:over : 0.08s CPU 0.12s WALL ( 887 calls) cegterg:upda : 0.08s CPU 0.09s WALL ( 887 calls) cegterg:last : 0.05s CPU 0.05s WALL ( 400 calls) cdiaghg:chol : 0.11s CPU 0.11s WALL ( 1287 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 1287 calls) cdiaghg:para : 0.14s CPU 0.14s WALL ( 2574 calls) Called by h_psi: h_psi:vloc : 2.66s CPU 2.81s WALL ( 1327 calls) h_psi:vnl : 0.18s CPU 0.21s WALL ( 1327 calls) add_vuspsi : 0.11s CPU 0.10s WALL ( 1327 calls) General routines calbec : 0.10s CPU 0.13s WALL ( 1727 calls) fft : 0.03s CPU 0.03s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 3.00s CPU 3.18s WALL ( 77768 calls) interpolate : 0.00s CPU 0.01s WALL ( 84 calls) Parallel routines fft_scatter : 1.57s CPU 1.64s WALL ( 78177 calls) PWSCF : 8.26s CPU 9.67s WALL This run was terminated on: 18:14: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=