Program PWSCF v.5.1.1 starts on 19Jul2015 at 23: 9:27 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 10 3 1274 268 45 Max 29 11 4 1287 289 52 Sum 1373 497 149 61439 13367 2275 bravais-lattice index = 14 lattice parameter (alat) = 5.5040 a.u. unit-cell volume = 263.2774 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.503965 celldm(2)= 1.000000 celldm(3)= 1.579016 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 1.579016 ) 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 0.633306 ) PseudoPot. # 1 for H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 H 1.00 1.00790 H( 1.00) Ti 12.00 47.86700 Ti( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7895082 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7895082 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7895082 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7895082 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7895082 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7895082 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7895082 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7895082 ) 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: E 1 C2 -C2 2 -2 2C2'-2C2' 3 -3 4 -4 2C2''-2C2' 5 -5 6 -6 2C4 7 8 i 9 s_h -s_h 10 -10 2s_v-2s_v 11 -11 12 -12 2s_d-2s_d 13 -13 14 -14 2S4 15 16 -E -1 -2C4 -7 -8 -i -9 -2S4 -15 -16 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1266611), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2533223), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1250000 0.1266611), wk = 0.0250000 k( 6) = ( 0.0000000 0.1250000 0.2533223), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2500000 0.1266611), wk = 0.0250000 k( 9) = ( 0.0000000 0.2500000 0.2533223), wk = 0.0250000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.0000000 0.3750000 0.1266611), wk = 0.0250000 k( 12) = ( 0.0000000 0.3750000 0.2533223), wk = 0.0250000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0062500 k( 14) = ( 0.0000000 -0.5000000 0.1266611), wk = 0.0125000 k( 15) = ( 0.0000000 -0.5000000 0.2533223), wk = 0.0125000 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0125000 k( 17) = ( 0.1250000 0.1250000 0.1266611), wk = 0.0250000 k( 18) = ( 0.1250000 0.1250000 0.2533223), wk = 0.0250000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.1250000 0.2500000 0.1266611), wk = 0.0500000 k( 21) = ( 0.1250000 0.2500000 0.2533223), wk = 0.0500000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.1250000 0.3750000 0.1266611), wk = 0.0500000 k( 24) = ( 0.1250000 0.3750000 0.2533223), wk = 0.0500000 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0125000 k( 26) = ( 0.1250000 -0.5000000 0.1266611), wk = 0.0250000 k( 27) = ( 0.1250000 -0.5000000 0.2533223), wk = 0.0250000 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.2500000 0.2500000 0.1266611), wk = 0.0250000 k( 30) = ( 0.2500000 0.2500000 0.2533223), wk = 0.0250000 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.2500000 0.3750000 0.1266611), wk = 0.0500000 k( 33) = ( 0.2500000 0.3750000 0.2533223), wk = 0.0500000 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0125000 k( 35) = ( 0.2500000 -0.5000000 0.1266611), wk = 0.0250000 k( 36) = ( 0.2500000 -0.5000000 0.2533223), wk = 0.0250000 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0125000 k( 38) = ( 0.3750000 0.3750000 0.1266611), wk = 0.0250000 k( 39) = ( 0.3750000 0.3750000 0.2533223), wk = 0.0250000 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( 0.3750000 -0.5000000 0.1266611), wk = 0.0250000 k( 42) = ( 0.3750000 -0.5000000 0.2533223), wk = 0.0250000 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 44) = ( -0.5000000 -0.5000000 0.1266611), wk = 0.0062500 k( 45) = ( -0.5000000 -0.5000000 0.2533223), wk = 0.0062500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0125000 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0250000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0250000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0062500 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0125000 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0125000 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0125000 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0250000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0250000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0250000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0500000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0500000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0250000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0500000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0500000 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0125000 k( 26) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0250000 k( 27) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0250000 k( 28) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0125000 k( 29) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 30) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0250000 k( 32) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0500000 k( 33) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0500000 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0125000 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 37) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0125000 k( 38) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0250000 k( 39) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0250000 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0250000 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 44) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0062500 k( 45) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0062500 Dense grid: 61439 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 13367 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 76, 34) NL pseudopotentials 0.04 Mb ( 38, 72) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1287) G-vector shells 0.00 Mb ( 651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 76, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.07 Mb ( 72, 2, 34) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 25.99702, renormalised to 26.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 39.2 secs per-process dynamical memory: 28.4 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.68E-04, avg # of iterations = 1.2 total cpu time spent up to now is 47.6 secs total energy = -241.90287421 Ry Harris-Foulkes estimate = -242.00098709 Ry estimated scf accuracy < 0.25753014 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 51.2 secs total energy = -241.90494188 Ry Harris-Foulkes estimate = -241.92327674 Ry estimated scf accuracy < 0.04185740 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 2.8 total cpu time spent up to now is 54.9 secs total energy = -241.90909109 Ry Harris-Foulkes estimate = -241.91159124 Ry estimated scf accuracy < 0.00513733 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 3.3 total cpu time spent up to now is 59.7 secs total energy = -241.90986291 Ry Harris-Foulkes estimate = -241.91113696 Ry estimated scf accuracy < 0.00310709 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 2.1 total cpu time spent up to now is 62.9 secs total energy = -241.91015304 Ry Harris-Foulkes estimate = -241.91022727 Ry estimated scf accuracy < 0.00023823 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.16E-07, avg # of iterations = 4.4 total cpu time spent up to now is 67.3 secs total energy = -241.91019997 Ry Harris-Foulkes estimate = -241.91019969 Ry estimated scf accuracy < 0.00000805 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 4.0 total cpu time spent up to now is 71.5 secs total energy = -241.91019604 Ry Harris-Foulkes estimate = -241.91020464 Ry estimated scf accuracy < 0.00002027 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 2.8 total cpu time spent up to now is 75.5 secs total energy = -241.91019993 Ry Harris-Foulkes estimate = -241.91019971 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 4.3 total cpu time spent up to now is 80.7 secs total energy = -241.91019997 Ry Harris-Foulkes estimate = -241.91020002 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 85.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -44.5443 -44.5443 -44.4588 -44.4588 -21.2653 -21.2653 -20.9853 -20.9853 -20.6338 -20.6338 -20.4258 -20.4258 -20.3259 -20.3259 -20.2946 -20.2946 3.1307 3.1307 8.3645 8.3645 9.5971 9.5971 9.9643 9.9643 12.3103 12.3103 13.0110 13.0110 13.0290 13.0291 13.8486 13.8486 14.8678 14.8678 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 0.4777 0.4777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1267 ( 1652 PWs) bands (ev): -44.5362 -44.5362 -44.4670 -44.4670 -21.2353 -21.2353 -21.0090 -21.0090 -20.6102 -20.6102 -20.4202 -20.4202 -20.3537 -20.3537 -20.3063 -20.3063 3.4451 3.4451 7.2601 7.2601 10.1573 10.1573 10.4274 10.4274 12.1725 12.1725 13.1737 13.1737 13.1930 13.1930 13.5463 13.5463 14.9221 14.9221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2533 ( 1660 PWs) bands (ev): -44.5149 -44.5149 -44.4884 -44.4884 -21.1604 -21.1604 -21.0738 -21.0738 -20.5455 -20.5455 -20.4595 -20.4595 -20.3673 -20.3673 -20.3355 -20.3355 4.3432 4.3432 5.6932 5.6932 10.6791 10.6791 11.1613 11.1613 11.9735 11.9735 12.7664 12.7664 13.6246 13.6246 13.6416 13.6416 14.4479 14.4480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 1657 PWs) bands (ev): -44.5350 -44.5350 -44.4559 -44.4559 -21.2585 -21.2585 -21.0090 -21.0090 -20.6403 -20.6403 -20.4442 -20.4442 -20.3548 -20.3548 -20.3135 -20.3135 3.4062 3.4062 8.1277 8.1277 9.8493 9.8493 10.1101 10.1101 12.4570 12.4570 12.8235 12.8235 13.1236 13.1236 13.9373 13.9373 14.6917 14.6917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1267 ( 1671 PWs) bands (ev): -44.5275 -44.5275 -44.4635 -44.4635 -21.2342 -21.2342 -21.0317 -21.0317 -20.6186 -20.6186 -20.4378 -20.4378 -20.3825 -20.3825 -20.3196 -20.3196 3.7013 3.7013 7.2393 7.2393 10.2870 10.2870 10.5014 10.5014 12.2537 12.2537 12.9361 12.9361 13.2482 13.2482 13.7575 13.7575 14.7761 14.7766 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 0.9831 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2533 ( 1661 PWs) bands (ev): -44.5077 -44.5077 -44.4833 -44.4833 -21.1707 -21.1707 -21.0919 -21.0919 -20.5608 -20.5608 -20.4736 -20.4736 -20.3883 -20.3883 -20.3441 -20.3441 4.5377 4.5377 5.8231 5.8231 10.7723 10.7723 11.2105 11.2105 11.9603 11.9603 12.6255 12.6255 13.5869 13.5869 13.8708 13.8708 14.2818 14.2818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 1659 PWs) bands (ev): -44.5110 -44.5110 -44.4502 -44.4502 -21.2502 -21.2502 -21.0776 -21.0776 -20.6644 -20.6644 -20.4657 -20.4657 -20.4452 -20.4452 -20.3302 -20.3302 4.1426 4.1426 7.6235 7.6235 10.3371 10.3371 10.5446 10.5446 12.2777 12.2777 12.6669 12.6669 13.4125 13.4125 14.2900 14.2900 14.3423 14.3423 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 0.9096 0.9096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1267 ( 1674 PWs) bands (ev): -44.5052 -44.5052 -44.4560 -44.4560 -21.2400 -21.2400 -21.0976 -21.0976 -20.6457 -20.6457 -20.4777 -20.4777 -20.4407 -20.4407 -20.3335 -20.3335 4.3585 4.3585 7.1484 7.1484 10.5087 10.5087 10.8545 10.8545 12.1571 12.1571 12.6859 12.6859 13.3791 13.3791 14.2682 14.2682 14.2934 14.2934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2533 ( 1679 PWs) bands (ev): -44.4901 -44.4901 -44.4712 -44.4712 -21.2101 -21.2101 -21.1429 -21.1429 -20.6039 -20.6039 -20.5191 -20.5191 -20.4122 -20.4122 -20.3491 -20.3491 4.9001 4.9001 6.2771 6.2771 10.7947 10.7947 11.4059 11.4059 12.0228 12.0228 12.4738 12.4738 13.4111 13.4111 13.8923 13.8923 14.3770 14.3771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 1674 PWs) bands (ev): -44.4824 -44.4824 -44.4491 -44.4491 -21.2566 -21.2566 -21.1629 -21.1629 -20.6752 -20.6752 -20.5509 -20.5509 -20.4457 -20.4457 -20.3506 -20.3506 5.0433 5.0433 7.1853 7.1853 10.3933 10.3933 11.2705 11.2705 11.7560 11.7560 12.5460 12.5460 13.8228 13.8228 13.9176 13.9176 14.1008 14.1008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1267 ( 1671 PWs) bands (ev): -44.4792 -44.4792 -44.4522 -44.4522 -21.2644 -21.2644 -21.1764 -21.1764 -20.6614 -20.6614 -20.5579 -20.5579 -20.4329 -20.4329 -20.3476 -20.3476 5.0517 5.0517 7.1464 7.1464 10.3546 10.3546 11.4314 11.4314 11.9480 11.9480 12.5581 12.5581 13.4051 13.4051 13.8340 13.8340 14.4598 14.4598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.2533 ( 1682 PWs) bands (ev): -44.4713 -44.4713 -44.4601 -44.4601 -21.2748 -21.2748 -21.1995 -21.1995 -20.6372 -20.6372 -20.5722 -20.5722 -20.4092 -20.4092 -20.3468 -20.3468 5.0651 5.0651 7.0861 7.0861 10.3043 10.3043 11.8105 11.8105 12.2646 12.2646 12.4842 12.4842 13.1663 13.1663 13.5448 13.5448 14.9596 14.9597 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 0.9634 0.9634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 1684 PWs) bands (ev): -44.4623 -44.4623 -44.4569 -44.4569 -21.2640 -21.2640 -21.2033 -21.2033 -20.6550 -20.6550 -20.6089 -20.6089 -20.4312 -20.4312 -20.3645 -20.3645 5.5055 5.5055 7.0176 7.0176 10.2345 10.2345 11.5546 11.5546 11.8304 11.8304 12.2069 12.2069 13.7672 13.7672 13.9200 13.9200 14.1379 14.1379 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1267 ( 1672 PWs) bands (ev): -44.4622 -44.4622 -44.4568 -44.4568 -21.2821 -21.2821 -21.2109 -21.2109 -20.6509 -20.6509 -20.6025 -20.6025 -20.4210 -20.4210 -20.3571 -20.3571 5.3170 5.3170 7.2744 7.2744 10.0740 10.0740 11.8184 11.8184 11.9417 11.9417 12.3462 12.3462 13.3639 13.3639 13.6624 13.6624 14.6040 14.6040 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 0.0614 0.0614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2533 ( 1688 PWs) bands (ev): -44.4622 -44.4622 -44.4568 -44.4568 -21.3087 -21.3087 -21.2246 -21.2246 -20.6455 -20.6455 -20.5937 -20.5937 -20.4046 -20.4046 -20.3452 -20.3452 5.0856 5.0856 7.6240 7.6240 9.8725 9.8725 12.1281 12.1281 12.3101 12.3101 12.5288 12.5288 13.0537 13.0537 13.4105 13.4105 15.0190 15.0190 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 0.4807 0.4807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 1669 PWs) bands (ev): -44.5259 -44.5259 -44.4527 -44.4527 -21.2535 -21.2535 -21.0307 -21.0307 -20.6415 -20.6415 -20.4680 -20.4680 -20.3692 -20.3692 -20.3460 -20.3460 3.6795 3.6795 7.9123 7.9123 10.0879 10.0879 10.2613 10.2613 12.6330 12.6330 12.6548 12.6548 13.1785 13.1785 13.9507 13.9507 14.5376 14.5376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1267 ( 1668 PWs) bands (ev): -44.5190 -44.5190 -44.4597 -44.4597 -21.2330 -21.2330 -21.0522 -21.0522 -20.6221 -20.6221 -20.4588 -20.4588 -20.4026 -20.4026 -20.3430 -20.3430 3.9583 3.9583 7.1951 7.1951 10.4303 10.4303 10.5942 10.5942 12.2883 12.2883 13.0013 13.0013 13.0955 13.0955 13.8378 13.8378 14.6756 14.6756 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 0.8212 0.8212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2533 ( 1676 PWs) bands (ev): -44.5007 -44.5007 -44.4781 -44.4781 -21.1789 -21.1789 -21.1077 -21.1077 -20.5729 -20.5729 -20.4853 -20.4853 -20.4101 -20.4101 -20.3615 -20.3615 4.7503 4.7503 5.9188 5.9188 10.8846 10.8846 11.2584 11.2584 11.9541 11.9541 12.5803 12.5803 13.5490 13.5490 13.8793 13.8793 14.3023 14.3023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 1663 PWs) bands (ev): -44.5026 -44.5026 -44.4465 -44.4465 -21.2490 -21.2490 -21.0938 -21.0938 -20.6565 -20.6565 -20.4952 -20.4952 -20.4578 -20.4578 -20.3655 -20.3655 4.4104 4.4104 7.4444 7.4444 10.5640 10.5640 10.6435 10.6435 12.1338 12.1338 12.8946 12.8946 13.4589 13.4589 13.9202 13.9202 14.3741 14.3742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1267 ( 1672 PWs) bands (ev): -44.4973 -44.4973 -44.4518 -44.4518 -21.2396 -21.2396 -21.1118 -21.1118 -20.6431 -20.6431 -20.4901 -20.4901 -20.4686 -20.4686 -20.3660 -20.3660 4.6187 4.6187 7.0613 7.0613 10.6917 10.6917 10.9197 10.9197 12.0515 12.0515 12.9243 12.9243 13.2428 13.2428 14.0094 14.0094 14.2002 14.2002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2533 ( 1674 PWs) bands (ev): -44.4833 -44.4833 -44.4659 -44.4659 -21.2121 -21.2121 -21.1527 -21.1527 -20.6121 -20.6121 -20.5246 -20.5246 -20.4417 -20.4417 -20.3778 -20.3778 5.1542 5.1542 6.2858 6.2858 10.9610 10.9610 11.4155 11.4155 11.9834 11.9834 12.5253 12.5253 13.3571 13.3571 13.7974 13.7974 14.1162 14.1162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 1665 PWs) bands (ev): -44.4751 -44.4751 -44.4444 -44.4444 -21.2593 -21.2593 -21.1727 -21.1727 -20.6688 -20.6688 -20.5543 -20.5543 -20.4820 -20.4820 -20.3847 -20.3847 5.3082 5.3082 7.0301 7.0301 10.5225 10.5225 11.2704 11.2704 11.6421 11.6421 12.6590 12.6590 13.8129 13.8129 13.8909 13.8909 14.1786 14.1786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1267 ( 1669 PWs) bands (ev): -44.4722 -44.4722 -44.4473 -44.4473 -21.2645 -21.2645 -21.1842 -21.1842 -20.6607 -20.6607 -20.5621 -20.5621 -20.4684 -20.4684 -20.3816 -20.3816 5.3123 5.3123 7.0269 7.0269 10.5251 10.5251 11.3707 11.3707 11.8281 11.8281 12.7355 12.7355 13.2398 13.2398 13.8289 13.8289 14.5410 14.5410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.2533 ( 1672 PWs) bands (ev): -44.4648 -44.4648 -44.4546 -44.4546 -21.2713 -21.2713 -21.2036 -21.2036 -20.6457 -20.6457 -20.5762 -20.5762 -20.4442 -20.4442 -20.3799 -20.3799 5.3174 5.3174 7.0253 7.0253 10.5097 10.5097 11.6898 11.6898 12.1852 12.1852 12.6263 12.6263 12.9844 12.9844 13.4017 13.4017 14.8201 14.8201 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 1650 PWs) bands (ev): -44.4559 -44.4559 -44.4513 -44.4513 -21.2690 -21.2690 -21.2093 -21.2093 -20.6558 -20.6558 -20.6050 -20.6050 -20.4672 -20.4672 -20.3978 -20.3978 5.7732 5.7732 6.8702 6.8702 10.2888 10.2888 11.4520 11.4520 11.7357 11.7357 12.2903 12.2903 13.7955 13.7955 14.1472 14.1472 14.2297 14.2297 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 0.7985 0.7985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1267 ( 1666 PWs) bands (ev): -44.4559 -44.4559 -44.4513 -44.4513 -21.2828 -21.2828 -21.2156 -21.2156 -20.6553 -20.6553 -20.6019 -20.6019 -20.4573 -20.4573 -20.3909 -20.3909 5.5641 5.5641 7.1497 7.1497 10.2272 10.2272 11.5701 11.5701 11.8828 11.8828 12.4874 12.4874 13.2855 13.2855 13.7157 13.7157 14.7496 14.7496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.2533 ( 1668 PWs) bands (ev): -44.4558 -44.4558 -44.4512 -44.4512 -21.3033 -21.3033 -21.2263 -21.2263 -20.6545 -20.6545 -20.5973 -20.5973 -20.4414 -20.4414 -20.3794 -20.3794 5.3291 5.3291 7.5067 7.5067 10.1250 10.1250 11.8769 11.8769 12.2487 12.2487 12.7234 12.7234 12.7681 12.7681 13.3138 13.3138 15.2126 15.2126 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 0.9883 0.9883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 1663 PWs) bands (ev): -44.4815 -44.4815 -44.4384 -44.4384 -21.2536 -21.2536 -21.1424 -21.1424 -20.6479 -20.6479 -20.5494 -20.5494 -20.5033 -20.5033 -20.4208 -20.4208 5.1270 5.1270 7.0422 7.0422 10.7973 10.7973 10.9554 10.9554 11.7443 11.7443 13.3515 13.3515 13.5085 13.5085 13.7026 13.7026 14.1763 14.1763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1267 ( 1667 PWs) bands (ev): -44.4773 -44.4773 -44.4425 -44.4425 -21.2468 -21.2468 -21.1557 -21.1557 -20.6489 -20.6489 -20.5270 -20.5270 -20.5205 -20.5205 -20.4196 -20.4196 5.2965 5.2965 6.8412 6.8412 10.9965 10.9965 11.0516 11.0516 11.7234 11.7234 12.9704 12.9704 13.5735 13.5735 13.7524 13.7524 14.0963 14.0963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2533 ( 1658 PWs) bands (ev): -44.4666 -44.4666 -44.4533 -44.4533 -21.2279 -21.2279 -21.1849 -21.1849 -20.6417 -20.6417 -20.5505 -20.5505 -20.4894 -20.4894 -20.4253 -20.4253 5.7507 5.7507 6.3380 6.3380 11.2765 11.2765 11.3788 11.3788 11.7936 11.7936 12.3729 12.3729 13.6582 13.6582 13.7555 13.7555 13.8850 13.8850 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 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 1671 PWs) bands (ev): -44.4570 -44.4570 -44.4335 -44.4335 -21.2740 -21.2740 -21.2036 -21.2036 -20.6644 -20.6644 -20.5801 -20.5801 -20.5418 -20.5418 -20.4489 -20.4489 6.0177 6.0177 6.6739 6.6739 10.5112 10.5112 11.1538 11.1538 11.3554 11.3554 13.0537 13.0537 14.0379 14.0379 14.1355 14.1355 14.4736 14.4736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1267 ( 1665 PWs) bands (ev): -44.4547 -44.4547 -44.4357 -44.4357 -21.2726 -21.2726 -21.2107 -21.2107 -20.6691 -20.6691 -20.5852 -20.5852 -20.5280 -20.5280 -20.4476 -20.4476 5.9980 5.9980 6.7430 6.7430 10.6751 10.6751 11.1848 11.1848 11.4554 11.4554 12.8656 12.8656 13.6335 13.6335 14.0673 14.0673 14.7147 14.7147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.2533 ( 1664 PWs) bands (ev): -44.4489 -44.4489 -44.4415 -44.4415 -21.2694 -21.2694 -21.2234 -21.2234 -20.6723 -20.6723 -20.5967 -20.5967 -20.5060 -20.5060 -20.4468 -20.4468 5.9692 5.9692 6.8549 6.8549 10.9966 10.9966 11.2899 11.2899 11.6332 11.6332 12.4906 12.4906 13.4298 13.4298 13.6470 13.6470 14.7008 14.7008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 1662 PWs) bands (ev): -44.4405 -44.4405 -44.4378 -44.4378 -21.2897 -21.2897 -21.2304 -21.2304 -20.6688 -20.6688 -20.6135 -20.6135 -20.5257 -20.5257 -20.4637 -20.4637 6.4929 6.4929 6.5301 6.5301 10.1637 10.1637 11.2005 11.2005 11.2169 11.2169 12.9851 12.9851 14.2269 14.2269 14.4879 14.4879 14.6300 14.6300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1267 ( 1670 PWs) bands (ev): -44.4405 -44.4405 -44.4378 -44.4378 -21.2920 -21.2920 -21.2342 -21.2342 -20.6740 -20.6740 -20.6151 -20.6151 -20.5188 -20.5188 -20.4589 -20.4589 6.1465 6.1465 6.9413 6.9413 10.3337 10.3337 11.2388 11.2388 11.3114 11.3114 12.9233 12.9233 13.6879 13.6879 13.9881 13.9881 15.0896 15.0896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2533 ( 1664 PWs) bands (ev): -44.4404 -44.4404 -44.4377 -44.4377 -21.2956 -21.2956 -21.2401 -21.2401 -20.6811 -20.6811 -20.6170 -20.6170 -20.5087 -20.5087 -20.4513 -20.4513 5.9468 5.9468 7.2489 7.2489 10.7001 10.7001 11.2464 11.2464 11.5104 11.5104 12.7892 12.7892 13.2607 13.2607 13.5465 13.5465 15.1579 15.1579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 1663 PWs) bands (ev): -44.4371 -44.4371 -44.4244 -44.4244 -21.3058 -21.3058 -21.2422 -21.2422 -20.6867 -20.6867 -20.6313 -20.6313 -20.5472 -20.5472 -20.4855 -20.4855 6.3402 6.3402 6.9196 6.9196 10.2111 10.2111 10.6003 10.6003 11.0668 11.0668 13.8555 13.8555 14.5287 14.5287 14.7521 14.7521 15.0200 15.0200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1267 ( 1658 PWs) bands (ev): -44.4358 -44.4358 -44.4256 -44.4256 -21.2987 -21.2987 -21.2460 -21.2460 -20.6920 -20.6920 -20.6336 -20.6336 -20.5414 -20.5414 -20.4887 -20.4887 6.4113 6.4113 6.8986 6.8986 10.4146 10.4146 10.6777 10.6777 11.1959 11.1959 13.2109 13.2109 14.5101 14.5101 14.5371 14.5371 14.9611 14.9611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.2533 ( 1659 PWs) bands (ev): -44.4326 -44.4326 -44.4287 -44.4287 -21.2835 -21.2835 -21.2560 -21.2560 -20.6987 -20.6987 -20.6387 -20.6387 -20.5336 -20.5336 -20.4933 -20.4933 6.5928 6.5928 6.7904 6.7904 10.8420 10.8420 10.8903 10.8903 11.5620 11.5620 12.2748 12.2748 14.0327 14.0327 14.0529 14.0529 14.9306 14.9306 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 0.9254 0.9254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 1666 PWs) bands (ev): -44.4251 -44.4251 -44.4243 -44.4243 -21.3260 -21.3260 -21.2594 -21.2594 -20.6998 -20.6998 -20.6548 -20.6548 -20.5366 -20.5366 -20.4981 -20.4981 6.2078 6.2078 7.4377 7.4377 9.8879 9.8879 10.3480 10.3480 10.9490 10.9490 14.2892 14.2892 14.8016 14.8016 14.9910 14.9910 15.0853 15.0854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1267 ( 1658 PWs) bands (ev): -44.4250 -44.4250 -44.4242 -44.4242 -21.3173 -21.3173 -21.2617 -21.2617 -20.7016 -20.7016 -20.6570 -20.6570 -20.5377 -20.5377 -20.5014 -20.5014 6.3080 6.3080 7.3494 7.3494 10.1092 10.1092 10.4605 10.4605 11.1066 11.1066 13.5028 13.5028 14.4845 14.4845 14.6513 14.6513 15.2255 15.2255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.2533 ( 1664 PWs) bands (ev): -44.4250 -44.4250 -44.4242 -44.4242 -21.2993 -21.2993 -21.2696 -21.2696 -20.7049 -20.7049 -20.6607 -20.6607 -20.5394 -20.5394 -20.5074 -20.5074 6.5495 6.5495 7.1123 7.1123 10.5927 10.5927 10.7354 10.7354 11.4900 11.4900 12.4928 12.4928 13.9307 13.9307 14.0507 14.0507 15.2262 15.2262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 1640 PWs) bands (ev): -44.4186 -44.4186 -44.4186 -44.4186 -21.3465 -21.3465 -21.2733 -21.2733 -20.7151 -20.7151 -20.6752 -20.6752 -20.5356 -20.5356 -20.5022 -20.5022 6.0796 6.0796 8.0448 8.0448 9.7626 9.7626 9.7632 9.7632 10.8458 10.8458 14.9513 14.9513 15.2652 15.2652 15.2675 15.2675 15.3400 15.3400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1267 ( 1672 PWs) bands (ev): -44.4187 -44.4187 -44.4187 -44.4187 -21.3347 -21.3347 -21.2751 -21.2751 -20.7128 -20.7128 -20.6790 -20.6790 -20.5400 -20.5400 -20.5110 -20.5110 6.2323 6.2323 7.8035 7.8035 9.9814 9.9814 9.9819 9.9819 11.0469 11.0469 13.8451 13.8451 14.7894 14.7894 14.7906 14.7906 15.3440 15.3440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2533 ( 1648 PWs) bands (ev): -44.4186 -44.4186 -44.4186 -44.4186 -21.3075 -21.3075 -21.2845 -21.2845 -20.7038 -20.7038 -20.6899 -20.6899 -20.5416 -20.5416 -20.5293 -20.5293 6.6568 6.6568 7.2465 7.2465 10.4284 10.4284 10.4287 10.4287 11.6384 11.6384 12.5872 12.5872 13.9606 13.9606 13.9612 13.9612 15.8613 15.8613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3091 ev ! total energy = -241.91020010 Ry Harris-Foulkes estimate = -241.91020002 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.36498006 Ry hartree contribution = 50.48064807 Ry xc contribution = -38.63070026 Ry ewald contribution = -169.39506545 Ry smearing contrib. (-TS) = -0.00010241 Ry convergence has been achieved in 10 iterations Writing output data file TiH.save init_run : 7.05s CPU 17.99s WALL ( 1 calls) electrons : 44.01s CPU 46.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.21s CPU 2.41s WALL ( 1 calls) potinit : 0.30s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 36.87s CPU 37.30s WALL ( 11 calls) sum_band : 5.23s CPU 5.50s WALL ( 11 calls) v_of_rho : 0.18s CPU 1.00s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.16s CPU 0.68s WALL ( 11 calls) newd : 1.57s CPU 1.75s WALL ( 11 calls) mix_rho : 0.34s CPU 1.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.11s WALL ( 1035 calls) cegterg : 35.49s CPU 35.66s WALL ( 495 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.66s WALL ( 495 calls) addusdens : 0.45s CPU 0.45s WALL ( 11 calls) Called by *egterg: h_psi : 18.26s CPU 19.71s WALL ( 1995 calls) s_psi : 1.85s CPU 2.00s WALL ( 1995 calls) g_psi : 0.01s CPU 0.03s WALL ( 1455 calls) cdiaghg : 9.62s CPU 9.44s WALL ( 1905 calls) cegterg:over : 2.90s CPU 2.44s WALL ( 1455 calls) cegterg:upda : 0.06s CPU 0.33s WALL ( 1455 calls) cegterg:last : 0.04s CPU 0.14s WALL ( 495 calls) Called by h_psi: h_psi:vloc : 14.77s CPU 15.57s WALL ( 1995 calls) h_psi:vnl : 3.48s CPU 4.08s WALL ( 1995 calls) add_vuspsi : 0.78s CPU 1.40s WALL ( 1995 calls) General routines calbec : 3.64s CPU 3.38s WALL ( 2490 calls) fft : 0.47s CPU 1.93s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 16.62s CPU 17.20s WALL ( 215972 calls) interpolate : 0.20s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 12.56s CPU 12.79s WALL ( 216395 calls) PWSCF : 0m57.66s CPU 1m29.66s WALL This run was terminated on: 23:10:56 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=