Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:10:13 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 34 17 5 2066 735 118 Max 35 18 7 2077 766 123 Sum 1237 633 185 74519 26889 4323 bravais-lattice index = 14 lattice parameter (alat) = 6.2229 a.u. unit-cell volume = 547.8830 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 6.222868 celldm(2)= 1.000000 celldm(3)= 2.273611 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 2.273611 ) 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 0.439829 ) 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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. # 3 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) Sc 11.00 44.95590 Sc( 1.00) C 4.00 12.01070 C( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1466097), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1466097), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1466097), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1466097), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1466097), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1466097), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1466097), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1466097), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1466097), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1466097), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 74519 G-vectors FFT dimensions: ( 40, 40, 96) Smooth grid: 26889 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 198, 64) NL pseudopotentials 0.29 Mb ( 99, 192) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.02 Mb ( 2068) G-vector shells 0.01 Mb ( 1051) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 198, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.38 Mb ( 192, 2, 64) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 53.99364, renormalised to 54.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 6.8 secs total energy = -365.44556899 Ry Harris-Foulkes estimate = -368.41804233 Ry estimated scf accuracy < 3.57258256 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-03, avg # of iterations = 4.0 total cpu time spent up to now is 10.7 secs total energy = -361.91566573 Ry Harris-Foulkes estimate = -381.32407632 Ry estimated scf accuracy < 106.71363268 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-03, avg # of iterations = 5.4 total cpu time spent up to now is 15.2 secs total energy = -367.59679494 Ry Harris-Foulkes estimate = -368.52837060 Ry estimated scf accuracy < 2.41880847 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 3.5 total cpu time spent up to now is 17.7 secs total energy = -367.87808571 Ry Harris-Foulkes estimate = -368.02378298 Ry estimated scf accuracy < 1.62060428 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 1.9 total cpu time spent up to now is 19.7 secs total energy = -367.95728707 Ry Harris-Foulkes estimate = -367.97466253 Ry estimated scf accuracy < 0.05912262 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 5.7 total cpu time spent up to now is 24.0 secs total energy = -368.04939834 Ry Harris-Foulkes estimate = -368.06368655 Ry estimated scf accuracy < 0.04775008 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-05, avg # of iterations = 1.9 total cpu time spent up to now is 26.1 secs total energy = -368.04083481 Ry Harris-Foulkes estimate = -368.05436605 Ry estimated scf accuracy < 0.11015310 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-05, avg # of iterations = 3.8 total cpu time spent up to now is 28.7 secs total energy = -368.04899206 Ry Harris-Foulkes estimate = -368.04940252 Ry estimated scf accuracy < 0.00175345 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.25E-06, avg # of iterations = 7.0 total cpu time spent up to now is 33.1 secs total energy = -368.05040214 Ry Harris-Foulkes estimate = -368.05054738 Ry estimated scf accuracy < 0.00123187 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 2.5 total cpu time spent up to now is 35.3 secs total energy = -368.05036041 Ry Harris-Foulkes estimate = -368.05047367 Ry estimated scf accuracy < 0.00032664 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-07, avg # of iterations = 3.5 total cpu time spent up to now is 37.9 secs total energy = -368.05040339 Ry Harris-Foulkes estimate = -368.05041658 Ry estimated scf accuracy < 0.00017112 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 1.6 total cpu time spent up to now is 40.0 secs total energy = -368.05041132 Ry Harris-Foulkes estimate = -368.05041399 Ry estimated scf accuracy < 0.00000865 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.5 total cpu time spent up to now is 43.4 secs total energy = -368.05041460 Ry Harris-Foulkes estimate = -368.05041531 Ry estimated scf accuracy < 0.00000315 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 1.1 total cpu time spent up to now is 45.4 secs total energy = -368.05041440 Ry Harris-Foulkes estimate = -368.05041472 Ry estimated scf accuracy < 0.00000108 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 4.0 total cpu time spent up to now is 48.4 secs total energy = -368.05041470 Ry Harris-Foulkes estimate = -368.05041471 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-11, avg # of iterations = 4.9 total cpu time spent up to now is 51.9 secs total energy = -368.05041472 Ry Harris-Foulkes estimate = -368.05041472 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 1.9 total cpu time spent up to now is 54.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3361 PWs) bands (ev): -35.7723 -35.7723 -35.7568 -35.7568 -14.7496 -14.7496 -14.6813 -14.6813 -14.2766 -14.2766 -14.1946 -14.1946 -14.1758 -14.1758 -14.1453 -14.1453 -1.8048 -1.8048 -1.1412 -1.1412 2.8630 2.8630 4.6347 4.6347 7.1280 7.1280 8.1025 8.1025 8.1161 8.1161 8.5377 8.5377 9.4481 9.4481 9.6751 9.6751 9.6815 9.6815 11.0108 11.0108 11.7846 11.7846 12.5714 12.5714 12.9175 12.9175 12.9579 12.9579 13.2650 13.2650 13.2708 13.2708 13.4246 13.4246 13.4336 13.4336 13.6430 13.6430 13.7155 13.7155 13.9879 13.9879 14.7634 14.7634 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2362 0.2362 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1466 ( 3328 PWs) bands (ev): -35.7722 -35.7722 -35.7569 -35.7569 -14.7479 -14.7479 -14.6826 -14.6826 -14.2747 -14.2747 -14.1969 -14.1969 -14.1759 -14.1759 -14.1450 -14.1450 -1.6958 -1.6958 -1.2767 -1.2767 3.0492 3.0492 4.2691 4.2691 7.3278 7.3278 8.1115 8.1115 8.1251 8.1251 8.9571 8.9571 9.4483 9.4483 9.6799 9.6799 9.6883 9.6883 10.8735 10.8735 11.8740 11.8740 12.0284 12.0284 12.4925 12.4925 12.5011 12.5011 13.0767 13.0767 13.1250 13.1250 13.1813 13.1813 13.7043 13.7043 14.4062 14.4062 14.5087 14.5087 14.5155 14.5155 14.7637 14.7637 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3352 PWs) bands (ev): -35.7676 -35.7676 -35.7536 -35.7536 -14.7558 -14.7558 -14.6972 -14.6972 -14.2856 -14.2856 -14.2176 -14.2176 -14.1864 -14.1864 -14.1601 -14.1601 -1.6299 -1.6299 -1.0197 -1.0197 3.0676 3.0676 4.7025 4.7025 7.0414 7.0414 8.0612 8.0612 8.1342 8.1342 8.5490 8.5490 9.0069 9.0069 9.4890 9.4890 9.6317 9.6317 11.0316 11.0316 11.8916 11.8916 12.1826 12.1826 12.2728 12.2728 12.4917 12.4917 12.7076 12.7076 12.7241 12.7241 13.2441 13.2441 13.4983 13.4983 13.7763 13.7763 14.5344 14.5344 14.5681 14.5681 14.6768 14.6768 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 1.0000 1.0000 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 k = 0.0000 0.1429 0.1466 ( 3345 PWs) bands (ev): -35.7675 -35.7675 -35.7537 -35.7537 -14.7546 -14.7546 -14.6982 -14.6982 -14.2840 -14.2840 -14.2194 -14.2194 -14.1865 -14.1865 -14.1601 -14.1601 -1.5307 -1.5307 -1.1401 -1.1401 3.2431 3.2431 4.3405 4.3405 7.3618 7.3618 7.9073 7.9073 8.1432 8.1432 8.9203 8.9203 9.0964 9.0964 9.4968 9.4968 9.6323 9.6323 10.7840 10.7840 11.5452 11.5452 11.9019 11.9019 12.1478 12.1478 12.1821 12.1821 12.9010 12.9010 13.2041 13.2041 13.4879 13.4879 13.7509 13.7509 13.7799 13.7799 14.1278 14.1278 14.8836 14.8836 14.9693 14.9693 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5109 0.5109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3362 PWs) bands (ev): -35.7565 -35.7565 -35.7468 -35.7468 -14.7796 -14.7796 -14.7439 -14.7439 -14.3230 -14.3230 -14.2778 -14.2778 -14.1916 -14.1916 -14.1619 -14.1619 -1.1908 -1.1908 -0.7457 -0.7457 3.6095 3.6095 4.8080 4.8080 6.6880 6.6880 7.6301 7.6301 8.1756 8.1756 8.2145 8.2145 8.7552 8.7552 9.0596 9.0596 10.1362 10.1362 10.7626 10.7626 11.1821 11.1821 11.7253 11.7253 11.8619 11.8619 12.0003 12.0003 12.2435 12.2435 12.3935 12.3935 12.6565 12.6565 12.9209 12.9209 14.0927 14.0927 14.8045 14.8045 15.5086 15.5086 15.6410 15.6410 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1949 0.1949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1466 ( 3373 PWs) bands (ev): -35.7565 -35.7565 -35.7469 -35.7469 -14.7792 -14.7792 -14.7445 -14.7445 -14.3221 -14.3221 -14.2787 -14.2787 -14.1912 -14.1912 -14.1622 -14.1622 -1.1191 -1.1191 -0.8243 -0.8243 3.7355 3.7355 4.4779 4.4779 7.0445 7.0445 7.6354 7.6354 8.1167 8.1167 8.2224 8.2224 8.9347 8.9347 9.0696 9.0696 10.1399 10.1399 10.5340 10.5340 10.9730 10.9730 11.6172 11.6172 11.6895 11.6895 12.3479 12.3479 12.3835 12.3835 12.4064 12.4064 12.7631 12.7631 12.8966 12.8966 13.8654 13.8654 15.0817 15.0817 15.1715 15.1716 15.7541 15.7541 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5904 0.5904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3374 PWs) bands (ev): -35.7462 -35.7462 -35.7428 -35.7428 -14.8069 -14.8069 -14.7955 -14.7955 -14.3445 -14.3445 -14.3276 -14.3276 -14.1757 -14.1757 -14.1637 -14.1637 -0.7349 -0.7349 -0.5674 -0.5674 4.2678 4.2678 4.7180 4.7180 6.3722 6.3722 6.6460 6.6460 8.3679 8.3679 8.5056 8.5056 8.6426 8.6426 8.7680 8.7680 10.3850 10.3850 10.5299 10.5299 10.8729 10.8729 11.6723 11.6723 11.7219 11.7219 11.7768 11.7768 11.8669 11.8669 11.9518 11.9518 12.1643 12.1643 12.2149 12.2149 14.5220 14.5220 15.1303 15.1303 15.3668 15.3668 16.1850 16.1850 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4286 0.1466 ( 3373 PWs) bands (ev): -35.7462 -35.7462 -35.7428 -35.7428 -14.8069 -14.8069 -14.7958 -14.7958 -14.3441 -14.3441 -14.3278 -14.3278 -14.1754 -14.1754 -14.1637 -14.1637 -0.7046 -0.7046 -0.5900 -0.5900 4.2537 4.2537 4.5020 4.5020 6.6467 6.6467 6.8487 6.8487 8.3656 8.3656 8.3764 8.3764 8.6484 8.6484 8.6890 8.6890 10.4537 10.4537 10.7616 10.7616 10.8896 10.8896 11.4804 11.4804 11.5635 11.5635 11.7552 11.7552 11.7989 11.7989 11.8943 11.8943 12.1448 12.1448 12.1828 12.1828 14.4285 14.4285 14.9648 14.9648 15.7589 15.7589 16.4875 16.4875 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1429-0.0000 ( 3336 PWs) bands (ev): -35.7630 -35.7630 -35.7504 -35.7504 -14.7612 -14.7612 -14.7103 -14.7103 -14.2845 -14.2845 -14.2339 -14.2339 -14.1996 -14.1996 -14.1881 -14.1881 -1.4776 -1.4776 -0.9212 -0.9212 3.2569 3.2569 4.7734 4.7734 6.9651 6.9651 8.0273 8.0273 8.1855 8.1855 8.5575 8.5575 8.8038 8.8038 9.0636 9.0636 9.7578 9.7578 10.9507 10.9507 11.6001 11.6001 11.9581 11.9581 11.9986 11.9986 12.3160 12.3160 12.3784 12.3784 12.8137 12.8137 13.0523 13.0523 13.3428 13.3428 13.9614 13.9614 14.5779 14.5779 15.0608 15.0608 15.3187 15.3187 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 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 = 0.1429 0.1429 0.1466 ( 3359 PWs) bands (ev): -35.7629 -35.7629 -35.7505 -35.7505 -14.7602 -14.7602 -14.7113 -14.7113 -14.2830 -14.2830 -14.2353 -14.2353 -14.1999 -14.1999 -14.1882 -14.1882 -1.3873 -1.3873 -1.0280 -1.0280 3.4183 3.4183 4.4225 4.4225 7.3373 7.3373 7.8180 7.8180 8.1854 8.1854 8.8291 8.8291 8.8955 8.8955 9.1513 9.1513 9.7626 9.7626 10.6456 10.6456 11.3758 11.3758 11.5232 11.5232 11.9740 11.9740 12.1618 12.1618 12.9977 12.9977 13.0405 13.0405 13.2689 13.2689 13.3826 13.3826 13.8798 13.8798 14.5738 14.5738 14.7885 14.7885 15.3595 15.3595 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3377 PWs) bands (ev): -35.7522 -35.7522 -35.7434 -35.7434 -14.7819 -14.7819 -14.7506 -14.7506 -14.3145 -14.3145 -14.2801 -14.2801 -14.2238 -14.2238 -14.1922 -14.1922 -1.1005 -1.1005 -0.7037 -0.7037 3.7541 3.7541 4.8796 4.8796 6.6834 6.6834 7.6808 7.6808 8.1556 8.1556 8.2921 8.2921 8.5686 8.5686 8.9661 8.9661 10.1263 10.1263 10.5571 10.5571 11.0368 11.0368 11.4526 11.4526 11.7908 11.7908 12.0435 12.0435 12.1220 12.1220 12.5380 12.5380 12.8547 12.8547 12.8932 12.8932 14.0536 14.0536 14.6938 14.6938 15.4924 15.4924 15.9479 15.9480 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9691 0.9691 0.6496 0.6496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1466 ( 3374 PWs) bands (ev): -35.7521 -35.7521 -35.7435 -35.7435 -14.7815 -14.7815 -14.7511 -14.7511 -14.3138 -14.3138 -14.2808 -14.2808 -14.2232 -14.2232 -14.1926 -14.1926 -1.0351 -1.0351 -0.7737 -0.7737 3.8617 3.8617 4.5793 4.5793 7.0027 7.0027 7.6867 7.6867 8.1341 8.1341 8.2465 8.2465 8.6763 8.6763 9.0438 9.0438 10.1561 10.1561 10.4229 10.4229 10.8724 10.8724 11.2284 11.2284 11.8899 11.8899 11.9569 11.9569 12.3354 12.3354 12.7629 12.7629 12.8705 12.8705 12.9254 12.9254 13.8415 13.8415 14.5121 14.5121 15.2361 15.2361 16.0120 16.0121 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9074 0.9074 0.1479 0.1479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3366 PWs) bands (ev): -35.7422 -35.7422 -35.7391 -35.7391 -14.8062 -14.8062 -14.7963 -14.7963 -14.3412 -14.3412 -14.3266 -14.3266 -14.2076 -14.2076 -14.1933 -14.1933 -0.7163 -0.7163 -0.5707 -0.5707 4.3547 4.3547 4.7815 4.7815 6.4809 6.4809 6.7870 6.7870 8.2747 8.2747 8.4011 8.4011 8.6411 8.6411 8.9498 8.9498 10.2405 10.2405 10.4627 10.4627 10.7190 10.7190 11.1097 11.1097 11.7883 11.7883 11.8478 11.8478 11.9817 11.9817 12.1648 12.1648 12.3487 12.3487 12.4678 12.4678 14.3554 14.3554 14.8458 14.8458 14.9930 14.9930 15.4431 15.4431 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4286 0.1466 ( 3375 PWs) bands (ev): -35.7422 -35.7422 -35.7391 -35.7391 -14.8063 -14.8063 -14.7965 -14.7965 -14.3410 -14.3410 -14.3268 -14.3268 -14.2073 -14.2073 -14.1934 -14.1934 -0.6891 -0.6891 -0.5914 -0.5914 4.3401 4.3401 4.6001 4.6001 6.7236 6.7236 6.9422 6.9422 8.2791 8.2791 8.3624 8.3624 8.5783 8.5783 8.8519 8.8519 10.4167 10.4167 10.6497 10.6497 10.7345 10.7345 11.0798 11.0798 11.4345 11.4345 11.6361 11.6361 12.0049 12.0049 12.2948 12.2948 12.3363 12.3363 12.4815 12.4815 14.1661 14.1661 14.4029 14.4029 15.4801 15.4801 15.8001 15.8001 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2857-0.0000 ( 3364 PWs) bands (ev): -35.7421 -35.7421 -35.7360 -35.7360 -14.7942 -14.7942 -14.7743 -14.7743 -14.3136 -14.3136 -14.3001 -14.3001 -14.2719 -14.2719 -14.2318 -14.2318 -0.8861 -0.8861 -0.6193 -0.6193 4.1317 4.1317 4.9916 4.9916 6.6311 6.6311 7.5916 7.5916 8.0460 8.0460 8.3116 8.3116 8.4081 8.4081 9.1783 9.1783 10.0329 10.0329 10.4234 10.4234 10.7429 10.7429 10.8479 10.8479 11.6588 11.6588 11.8222 11.8222 12.3212 12.3212 12.6489 12.6489 12.7188 12.7188 12.9253 12.9253 13.8446 13.8446 14.6598 14.6598 15.0559 15.0559 15.1183 15.1183 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1485 0.1485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1466 ( 3365 PWs) bands (ev): -35.7421 -35.7421 -35.7361 -35.7361 -14.7940 -14.7940 -14.7745 -14.7745 -14.3139 -14.3139 -14.3004 -14.3004 -14.2706 -14.2706 -14.2324 -14.2324 -0.8392 -0.8392 -0.6660 -0.6660 4.1879 4.1879 4.7805 4.7805 6.8638 6.8638 7.6024 7.6024 7.9698 7.9698 8.2773 8.2773 8.5380 8.5380 9.1911 9.1911 10.1252 10.1252 10.4007 10.4007 10.6304 10.6304 10.9640 10.9640 11.4128 11.4128 11.9198 11.9198 12.4046 12.4046 12.6380 12.6380 12.7870 12.7870 12.9618 12.9618 13.6804 13.6804 14.0512 14.0512 15.1335 15.1335 15.6089 15.6089 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 1.0000 1.0000 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 0.9998 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3367 PWs) bands (ev): -35.7331 -35.7331 -35.7310 -35.7310 -14.8115 -14.8115 -14.8051 -14.8051 -14.3457 -14.3457 -14.3337 -14.3337 -14.2596 -14.2596 -14.2417 -14.2417 -0.6784 -0.6784 -0.5859 -0.5859 4.5958 4.5958 4.9319 4.9319 6.6431 6.6431 6.9655 6.9655 8.1671 8.1671 8.2868 8.2868 8.8856 8.8856 9.2684 9.2684 10.0291 10.0291 10.3107 10.3107 10.5436 10.5436 10.6020 10.6020 11.4307 11.4307 11.6412 11.6412 12.3325 12.3325 12.4455 12.4455 12.5274 12.5274 12.7794 12.7794 13.9728 13.9728 14.4650 14.4650 14.6811 14.6811 14.7573 14.7573 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1466 ( 3381 PWs) bands (ev): -35.7331 -35.7331 -35.7310 -35.7310 -14.8115 -14.8115 -14.8052 -14.8052 -14.3458 -14.3458 -14.3338 -14.3338 -14.2593 -14.2593 -14.2419 -14.2419 -0.6599 -0.6599 -0.6008 -0.6008 4.5818 4.5818 4.8324 4.8324 6.7828 6.7828 7.0155 7.0155 8.1230 8.1230 8.2587 8.2587 8.9106 8.9106 9.2142 9.2142 10.2260 10.2260 10.4318 10.4318 10.5612 10.5612 10.6851 10.6851 11.2188 11.2188 11.5726 11.5726 12.3580 12.3580 12.4421 12.4421 12.6416 12.6416 12.7804 12.7804 13.5430 13.5430 13.7227 13.7227 15.1703 15.1703 15.2692 15.2692 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3364 PWs) bands (ev): -35.7255 -35.7255 -35.7247 -35.7247 -14.8237 -14.8237 -14.8216 -14.8216 -14.3638 -14.3638 -14.3579 -14.3579 -14.2683 -14.2683 -14.2600 -14.2600 -0.6443 -0.6443 -0.6136 -0.6136 4.8971 4.8971 5.0342 5.0342 6.6778 6.6778 6.8026 6.8026 8.2952 8.2952 8.3830 8.3830 9.2814 9.2814 9.5283 9.5283 10.0057 10.0057 10.1352 10.1352 10.4439 10.4439 10.4796 10.4796 11.0038 11.0038 11.1901 11.1901 12.1878 12.1878 12.2796 12.2796 12.9183 12.9183 13.0791 13.0791 13.7946 13.7946 14.1331 14.1331 14.6478 14.6478 14.6854 14.6854 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2260 0.2260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1466 ( 3389 PWs) bands (ev): -35.7255 -35.7255 -35.7247 -35.7247 -14.8237 -14.8237 -14.8216 -14.8216 -14.3638 -14.3638 -14.3580 -14.3580 -14.2684 -14.2684 -14.2602 -14.2602 -0.6379 -0.6379 -0.6191 -0.6191 4.8880 4.8880 5.0057 5.0057 6.7159 6.7159 6.8023 6.8023 8.2328 8.2328 8.3166 8.3166 9.3200 9.3200 9.5123 9.5123 10.2356 10.2356 10.3610 10.3610 10.3886 10.3886 10.5661 10.5661 10.9635 10.9635 11.1704 11.1704 12.2869 12.2869 12.4405 12.4405 12.9190 12.9190 13.0319 13.0319 13.0911 13.0911 13.3989 13.3989 15.1256 15.1256 15.1403 15.1403 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2171 0.2171 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9016 ev ! total energy = -368.05041471 Ry Harris-Foulkes estimate = -368.05041472 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.25866883 Ry hartree contribution = 60.60469994 Ry xc contribution = -115.19957119 Ry ewald contribution = -274.19632811 Ry smearing contrib. (-TS) = -0.00054653 Ry convergence has been achieved in 17 iterations Writing output data file ScFeC2.save init_run : 1.50s CPU 1.83s WALL ( 1 calls) electrons : 47.30s CPU 49.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 1.24s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 39.36s CPU 41.41s WALL ( 17 calls) sum_band : 6.34s CPU 6.44s WALL ( 17 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.06s CPU 0.06s WALL ( 18 calls) newd : 1.50s CPU 1.54s WALL ( 18 calls) mix_rho : 0.04s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 700 calls) cegterg : 37.68s CPU 38.23s WALL ( 340 calls) Called by sum_band: sum_band:bec : 1.62s CPU 1.62s WALL ( 340 calls) addusdens : 1.03s CPU 1.04s WALL ( 17 calls) Called by *egterg: h_psi : 19.43s CPU 19.82s WALL ( 1556 calls) s_psi : 3.57s CPU 3.61s WALL ( 1556 calls) g_psi : 0.04s CPU 0.05s WALL ( 1196 calls) cdiaghg : 11.85s CPU 12.09s WALL ( 1536 calls) cegterg:over : 1.40s CPU 1.27s WALL ( 1196 calls) cegterg:upda : 1.09s CPU 0.98s WALL ( 1196 calls) cegterg:last : 0.38s CPU 0.42s WALL ( 371 calls) cdiaghg:chol : 0.60s CPU 0.70s WALL ( 1536 calls) cdiaghg:inve : 0.40s CPU 0.44s WALL ( 1536 calls) cdiaghg:para : 0.86s CPU 0.78s WALL ( 3072 calls) Called by h_psi: h_psi:vloc : 15.07s CPU 15.39s WALL ( 1556 calls) h_psi:vnl : 4.29s CPU 4.37s WALL ( 1556 calls) add_vuspsi : 2.27s CPU 2.29s WALL ( 1556 calls) General routines calbec : 2.69s CPU 2.76s WALL ( 1896 calls) fft : 0.14s CPU 0.14s WALL ( 542 calls) ffts : 0.01s CPU 0.02s WALL ( 140 calls) fftw : 16.58s CPU 16.92s WALL ( 287020 calls) interpolate : 0.04s CPU 0.05s WALL ( 140 calls) Parallel routines fft_scatter : 7.82s CPU 8.00s WALL ( 287702 calls) PWSCF : 51.83s CPU 57.28s WALL This run was terminated on: 16:11:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=