Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:24:10 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 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 21 21 6 1231 1231 198 Max 22 22 7 1241 1241 211 Sum 761 761 225 44607 44607 7247 bravais-lattice index = 14 lattice parameter (alat) = 5.4859 a.u. unit-cell volume = 461.7922 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.485875 celldm(2)= 1.000000 celldm(3)= 2.797106 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 2.797106 ) 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 0.357512 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Ti 12.00 47.86700 Ti( 1.00) Ag 11.00 107.86820 Ag( 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1191708), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1191708), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1191708), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1191708), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1191708), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1191708), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1191708), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1191708), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1191708), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1191708), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1191708), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1191708), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1191708), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1191708), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1191708), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 44607 G-vectors FFT dimensions: ( 32, 32, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 326, 56) NL pseudopotentials 0.34 Mb ( 163, 136) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 1241) G-vector shells 0.00 Mb ( 600) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 326, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.38 Mb ( 3072, 8) Initial potential from superposition of free atoms starting charge 45.77533, renormalised to 46.00000 Starting wfc are 36 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 24.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 total cpu time spent up to now is 9.4 secs total energy = -398.46750527 Ry Harris-Foulkes estimate = -399.46957765 Ry estimated scf accuracy < 1.17758338 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 5.0 total cpu time spent up to now is 14.4 secs total energy = -396.41582005 Ry Harris-Foulkes estimate = -402.63167122 Ry estimated scf accuracy < 31.38057679 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 5.2 total cpu time spent up to now is 19.4 secs total energy = -399.30866914 Ry Harris-Foulkes estimate = -399.37431973 Ry estimated scf accuracy < 0.14955348 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 4.0 total cpu time spent up to now is 23.0 secs total energy = -399.33752315 Ry Harris-Foulkes estimate = -399.33885134 Ry estimated scf accuracy < 0.00753188 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 5.3 total cpu time spent up to now is 27.0 secs total energy = -399.33888477 Ry Harris-Foulkes estimate = -399.33897024 Ry estimated scf accuracy < 0.00020698 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-07, avg # of iterations = 4.5 total cpu time spent up to now is 31.3 secs total energy = -399.33895627 Ry Harris-Foulkes estimate = -399.33899801 Ry estimated scf accuracy < 0.00011823 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 2.8 total cpu time spent up to now is 34.4 secs total energy = -399.33897833 Ry Harris-Foulkes estimate = -399.33898517 Ry estimated scf accuracy < 0.00002728 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-08, avg # of iterations = 2.1 total cpu time spent up to now is 37.1 secs total energy = -399.33898194 Ry Harris-Foulkes estimate = -399.33898196 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 4.8 total cpu time spent up to now is 41.8 secs total energy = -399.33898214 Ry Harris-Foulkes estimate = -399.33898220 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 2.4 total cpu time spent up to now is 44.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5515 PWs) bands (ev): -43.5475 -43.5475 -43.5064 -43.5064 -20.1566 -20.1566 -20.0314 -20.0314 -19.5367 -19.5367 -19.3997 -19.3997 -19.3767 -19.3767 -19.3170 -19.3170 5.7286 5.7286 6.7005 6.7005 6.7865 6.7865 7.8545 7.8545 8.0398 8.0398 8.4286 8.4286 8.5027 8.5027 8.9580 8.9580 9.2553 9.2553 9.5387 9.5387 9.6490 9.6490 10.0035 10.0035 10.1442 10.1442 12.4209 12.4209 12.9282 12.9282 13.2480 13.2480 14.5672 14.5672 14.9136 14.9136 14.9436 14.9436 15.7297 15.7297 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 k = 0.0000 0.0000 0.1192 ( 5572 PWs) bands (ev): -43.5475 -43.5475 -43.5064 -43.5064 -20.1565 -20.1565 -20.0314 -20.0314 -19.5366 -19.5366 -19.3998 -19.3998 -19.3767 -19.3767 -19.3170 -19.3170 5.8412 5.8412 6.6932 6.6932 6.7879 6.7879 7.8519 7.8519 7.8989 7.8989 8.1577 8.1577 8.5029 8.5029 8.7618 8.7618 9.2552 9.2552 9.5249 9.5249 9.6474 9.6474 10.0024 10.0024 11.0938 11.0938 12.4394 12.4394 12.8400 12.8400 13.2299 13.2299 14.5698 14.5698 14.9681 14.9681 15.0028 15.0028 15.0253 15.0253 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 k = 0.0000 0.1250-0.0000 ( 5571 PWs) bands (ev): -43.5400 -43.5400 -43.5020 -43.5020 -20.1607 -20.1607 -20.0488 -20.0488 -19.5448 -19.5448 -19.4251 -19.4251 -19.3863 -19.3863 -19.3374 -19.3374 6.0362 6.0362 6.7988 6.7988 6.9896 6.9896 7.8957 7.8957 7.9844 7.9844 8.4223 8.4223 8.4913 8.4913 9.0181 9.0181 9.2273 9.2273 9.4229 9.4229 9.6892 9.6892 9.8815 9.8815 10.5360 10.5360 12.5659 12.5659 12.9833 12.9833 13.3979 13.3979 14.3165 14.3165 14.8751 14.8751 14.9933 14.9933 15.2294 15.2294 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 0.6249 0.6249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1192 ( 5576 PWs) bands (ev): -43.5400 -43.5400 -43.5020 -43.5020 -20.1607 -20.1607 -20.0488 -20.0488 -19.5447 -19.5447 -19.4251 -19.4251 -19.3863 -19.3863 -19.3373 -19.3373 6.1360 6.1360 6.7937 6.7937 6.9924 6.9924 7.8064 7.8064 7.9422 7.9422 8.3065 8.3065 8.5836 8.5836 8.9091 8.9091 9.0189 9.0189 9.3365 9.3365 9.6821 9.6821 9.9014 9.9014 11.3966 11.3966 12.5805 12.5805 12.7854 12.7854 13.4043 13.4043 14.3007 14.3007 14.6026 14.6026 15.0233 15.0233 15.5333 15.5333 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 0.5111 0.5111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 5584 PWs) bands (ev): -43.5211 -43.5211 -43.4919 -43.4919 -20.1783 -20.1783 -20.1005 -20.1005 -19.5782 -19.5782 -19.4904 -19.4904 -19.4039 -19.4039 -19.3540 -19.3540 6.7203 6.7203 6.8901 6.8901 7.5208 7.5208 7.8924 7.8924 8.0170 8.0170 8.3585 8.3585 8.6281 8.6281 8.8780 8.8780 9.0373 9.0373 9.6035 9.6035 9.8558 9.8558 10.2486 10.2486 11.1177 11.1177 12.8609 12.8609 13.0895 13.0895 13.6210 13.6210 13.8081 13.8081 14.7940 14.7940 15.0672 15.0672 15.4011 15.4011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1192 ( 5567 PWs) bands (ev): -43.5211 -43.5211 -43.4919 -43.4919 -20.1783 -20.1783 -20.1005 -20.1005 -19.5782 -19.5782 -19.4904 -19.4904 -19.4038 -19.4038 -19.3541 -19.3541 6.7541 6.7541 6.8810 6.8810 7.5209 7.5209 7.8229 7.8229 8.1292 8.1292 8.4089 8.4089 8.6344 8.6344 8.8685 8.8685 9.0572 9.0572 9.5798 9.5798 9.6566 9.6566 9.8727 9.8727 11.8680 11.8680 12.6452 12.6452 12.9642 12.9642 13.7211 13.7211 13.8070 13.8070 14.7113 14.7113 15.0606 15.0606 15.3696 15.3696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 5594 PWs) bands (ev): -43.4999 -43.4999 -43.4841 -43.4841 -20.2064 -20.2064 -20.1690 -20.1690 -19.6097 -19.6097 -19.5611 -19.5611 -19.3948 -19.3948 -19.3624 -19.3624 6.8687 6.8687 6.9523 6.9523 7.7757 7.7757 8.0730 8.0730 8.3681 8.3681 8.4897 8.4897 8.5800 8.5800 8.6271 8.6271 9.5751 9.5751 9.7885 9.7885 10.0900 10.0900 11.2165 11.2165 11.7598 11.7598 13.0469 13.0469 13.2360 13.2360 13.4130 13.4130 13.8283 13.8283 14.1784 14.1784 14.9423 14.9423 15.0289 15.0289 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 0.3551 0.3551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1192 ( 5587 PWs) bands (ev): -43.4999 -43.4999 -43.4841 -43.4841 -20.2064 -20.2064 -20.1690 -20.1690 -19.6096 -19.6096 -19.5611 -19.5611 -19.3948 -19.3948 -19.3624 -19.3624 6.8646 6.8646 6.9537 6.9537 7.7594 7.7594 8.0720 8.0720 8.3719 8.3719 8.4936 8.4936 8.6178 8.6178 8.6823 8.6823 9.5766 9.5766 9.7872 9.7872 10.1025 10.1025 10.8348 10.8348 12.0720 12.0720 12.7666 12.7666 13.2037 13.2037 13.4612 13.4612 13.7718 13.7718 14.5455 14.5455 14.9553 14.9553 15.0234 15.0234 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 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5580 PWs) bands (ev): -43.4859 -43.4859 -43.4859 -43.4859 -20.2119 -20.2119 -20.2119 -20.2119 -19.6039 -19.6039 -19.6039 -19.6039 -19.3764 -19.3764 -19.3764 -19.3764 6.8688 6.8688 6.8688 6.8688 7.9616 7.9616 7.9616 7.9616 8.4002 8.4002 8.4002 8.4002 8.7737 8.7737 8.7737 8.7737 9.6878 9.6878 9.6878 9.6878 11.5259 11.5259 11.5259 11.5259 12.3648 12.3648 12.3648 12.3648 13.3367 13.3367 13.3367 13.3367 13.5902 13.5902 13.5902 13.5902 14.8623 14.8623 14.8623 14.8623 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 0.9934 0.9934 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1192 ( 5606 PWs) bands (ev): -43.4859 -43.4859 -43.4859 -43.4859 -20.2119 -20.2119 -20.2119 -20.2119 -19.6039 -19.6039 -19.6039 -19.6039 -19.3764 -19.3764 -19.3764 -19.3764 6.8748 6.8748 6.8748 6.8748 7.9551 7.9551 7.9551 7.9551 8.3970 8.3970 8.3970 8.3970 8.7812 8.7812 8.7812 8.7812 9.6852 9.6852 9.6852 9.6852 11.4829 11.4829 11.4829 11.4829 12.5486 12.5486 12.5486 12.5486 13.1293 13.1293 13.1293 13.1293 13.5467 13.5467 13.5467 13.5467 14.8780 14.8780 14.8780 14.8780 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 k = 0.1250 0.1250-0.0000 ( 5577 PWs) bands (ev): -43.5326 -43.5326 -43.4975 -43.4975 -20.1648 -20.1648 -20.0643 -20.0643 -19.5470 -19.5470 -19.4452 -19.4452 -19.3984 -19.3984 -19.3671 -19.3671 6.3407 6.3407 7.0315 7.0315 7.0531 7.0531 7.9537 7.9537 7.9704 7.9704 8.3295 8.3295 8.4435 8.4435 8.8438 8.8438 9.2713 9.2713 9.5112 9.5112 9.6600 9.6600 9.9541 9.9541 10.7844 10.7844 12.7225 12.7225 13.0707 13.0707 13.5823 13.5823 14.1460 14.1460 14.6369 14.6369 15.1342 15.1342 15.1915 15.1915 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 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 0.1192 ( 5558 PWs) bands (ev): -43.5326 -43.5326 -43.4975 -43.4975 -20.1648 -20.1648 -20.0644 -20.0644 -19.5469 -19.5469 -19.4453 -19.4453 -19.3984 -19.3984 -19.3671 -19.3671 6.4329 6.4329 7.0319 7.0319 7.0545 7.0545 7.8457 7.8457 7.9661 7.9661 8.2463 8.2463 8.5869 8.5869 8.8257 8.8257 9.0403 9.0403 9.4404 9.4404 9.6086 9.6086 9.8211 9.8211 11.6459 11.6459 12.7337 12.7337 12.7941 12.7941 13.5571 13.5571 14.2807 14.2807 14.7071 14.7071 14.7269 14.7269 15.5530 15.5530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 5578 PWs) bands (ev): -43.5141 -43.5141 -43.4871 -43.4871 -20.1817 -20.1817 -20.1112 -20.1112 -19.5720 -19.5720 -19.4983 -19.4983 -19.4332 -19.4332 -19.3896 -19.3896 6.9912 6.9912 7.1151 7.1151 7.5276 7.5276 7.9137 7.9137 7.9631 7.9631 8.2470 8.2470 8.5098 8.5098 8.9626 8.9626 9.0755 9.0755 9.3708 9.3708 9.7707 9.7707 10.6790 10.6790 11.2675 11.2675 13.0328 13.0328 13.2091 13.2091 13.7914 13.7914 13.9513 13.9513 14.4571 14.4571 15.0857 15.0857 15.1560 15.1560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1192 ( 5569 PWs) bands (ev): -43.5141 -43.5141 -43.4871 -43.4871 -20.1817 -20.1817 -20.1112 -20.1112 -19.5720 -19.5720 -19.4983 -19.4983 -19.4331 -19.4331 -19.3896 -19.3896 7.0254 7.0254 7.1112 7.1112 7.5339 7.5339 7.8851 7.8851 8.0118 8.0118 8.2641 8.2641 8.5161 8.5161 8.9417 8.9417 9.1022 9.1022 9.2984 9.2984 9.7721 9.7721 10.1640 10.1640 12.0308 12.0308 12.8130 12.8130 13.0498 13.0498 13.9154 13.9154 14.0186 14.0186 14.6381 14.6381 14.9498 14.9498 15.2471 15.2471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 5574 PWs) bands (ev): -43.4934 -43.4934 -43.4788 -43.4788 -20.2089 -20.2089 -20.1746 -20.1746 -19.6063 -19.6063 -19.5635 -19.5635 -19.4309 -19.4309 -19.3971 -19.3971 7.0391 7.0391 7.1480 7.1480 7.7057 7.7057 7.8734 7.8734 8.0811 8.0811 8.4870 8.4870 8.7148 8.7148 9.0167 9.0167 9.2840 9.2840 9.4745 9.4745 10.3917 10.3917 11.6255 11.6255 11.8543 11.8543 13.0098 13.0098 13.4325 13.4325 13.5398 13.5398 13.9505 13.9505 14.0801 14.0801 14.9922 14.9922 15.0697 15.0697 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 0.1160 0.1160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1192 ( 5585 PWs) bands (ev): -43.4934 -43.4934 -43.4788 -43.4788 -20.2089 -20.2089 -20.1746 -20.1746 -19.6063 -19.6063 -19.5635 -19.5635 -19.4309 -19.4309 -19.3971 -19.3971 7.0338 7.0338 7.1491 7.1491 7.7094 7.7094 7.8842 7.8842 8.0885 8.0885 8.4781 8.4781 8.7208 8.7208 9.0777 9.0777 9.2743 9.2743 9.4637 9.4637 10.3987 10.3987 11.1832 11.1832 12.2179 12.2179 12.9819 12.9819 13.0723 13.0723 13.7153 13.7153 13.9348 13.9348 14.4959 14.4959 14.9410 14.9410 15.0633 15.0633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 5590 PWs) bands (ev): -43.4801 -43.4801 -43.4801 -43.4801 -20.2155 -20.2155 -20.2138 -20.2138 -19.6098 -19.6098 -19.5982 -19.5982 -19.4168 -19.4168 -19.4068 -19.4068 7.0103 7.0103 7.0366 7.0366 7.7582 7.7582 7.8542 7.8542 8.1465 8.1465 8.3976 8.3976 9.0264 9.0264 9.0380 9.0380 9.3255 9.3255 9.4963 9.4963 11.9532 11.9532 11.9937 11.9937 12.3896 12.3896 12.4027 12.4027 13.2078 13.2078 13.2152 13.2152 13.7790 13.7790 13.7823 13.7823 14.9464 14.9464 14.9499 14.9499 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 k = 0.1250-0.5000 0.1192 ( 5594 PWs) bands (ev): -43.4801 -43.4801 -43.4801 -43.4801 -20.2155 -20.2155 -20.2138 -20.2138 -19.6098 -19.6098 -19.5982 -19.5982 -19.4168 -19.4168 -19.4068 -19.4068 7.0129 7.0129 7.0396 7.0396 7.7615 7.7615 7.8496 7.8496 8.1481 8.1481 8.3804 8.3804 9.0433 9.0433 9.0623 9.0623 9.3326 9.3326 9.4948 9.4948 11.7829 11.7829 11.8046 11.8046 12.6118 12.6118 12.6166 12.6166 13.1470 13.1470 13.1559 13.1559 13.7151 13.7151 13.7186 13.7186 15.0029 15.0029 15.0126 15.0126 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 k = 0.2500 0.2500-0.0000 ( 5567 PWs) bands (ev): -43.4967 -43.4967 -43.4760 -43.4760 -20.1963 -20.1963 -20.1456 -20.1456 -19.5689 -19.5689 -19.5348 -19.5348 -19.4878 -19.4878 -19.4447 -19.4447 7.3699 7.3699 7.4180 7.4180 7.5023 7.5023 7.6894 7.6894 8.0807 8.0807 8.2591 8.2591 8.5394 8.5394 9.0656 9.0656 9.1463 9.1463 9.4475 9.4475 9.7115 9.7115 11.4302 11.4302 11.5912 11.5912 13.2865 13.2865 13.4063 13.4063 13.8737 13.8737 14.2437 14.2437 14.4568 14.4568 14.8766 14.8766 15.0172 15.0172 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 0.9998 0.9998 0.4741 0.4741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1192 ( 5574 PWs) bands (ev): -43.4967 -43.4967 -43.4760 -43.4760 -20.1963 -20.1963 -20.1456 -20.1456 -19.5689 -19.5689 -19.5348 -19.5348 -19.4878 -19.4878 -19.4447 -19.4447 7.3736 7.3736 7.4463 7.4463 7.5161 7.5161 7.7042 7.7042 8.0722 8.0722 8.2587 8.2587 8.5350 8.5350 9.0134 9.0134 9.0927 9.0927 9.5260 9.5260 9.7130 9.7130 10.8687 10.8687 12.2667 12.2667 12.9792 12.9792 13.2920 13.2920 14.2802 14.2802 14.4740 14.4740 14.5261 14.5261 14.8826 14.8826 15.0466 15.0466 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 5593 PWs) bands (ev): -43.4776 -43.4776 -43.4664 -43.4664 -20.2204 -20.2204 -20.1952 -20.1952 -19.6087 -19.6087 -19.5761 -19.5761 -19.5040 -19.5040 -19.4619 -19.4619 7.2174 7.2174 7.3251 7.3251 7.3685 7.3685 7.4538 7.4538 8.2846 8.2846 8.6707 8.6707 8.7956 8.7956 9.1130 9.1130 9.2656 9.2656 9.5625 9.5625 10.7602 10.7602 11.9961 11.9961 12.1379 12.1379 12.9518 12.9518 13.5801 13.5801 13.7788 13.7788 14.2152 14.2152 14.6987 14.6987 15.0964 15.0964 15.2146 15.2146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3750 0.1192 ( 5590 PWs) bands (ev): -43.4776 -43.4776 -43.4664 -43.4664 -20.2204 -20.2204 -20.1952 -20.1952 -19.6087 -19.6087 -19.5761 -19.5761 -19.5040 -19.5040 -19.4619 -19.4619 7.2147 7.2147 7.3262 7.3262 7.3815 7.3815 7.4632 7.4632 8.2941 8.2941 8.6755 8.6755 8.7837 8.7837 9.0863 9.0863 9.2517 9.2517 9.5870 9.5870 10.8002 10.8002 11.6523 11.6523 12.4347 12.4347 12.8153 12.8153 13.2391 13.2391 14.2075 14.2075 14.4437 14.4437 14.8603 14.8603 14.9289 14.9289 15.3249 15.3249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 5590 PWs) bands (ev): -43.4661 -43.4661 -43.4661 -43.4661 -20.2283 -20.2283 -20.2258 -20.2258 -19.6248 -19.6248 -19.6015 -19.6015 -19.4918 -19.4918 -19.4709 -19.4709 7.1590 7.1590 7.1614 7.1614 7.3019 7.3019 7.3866 7.3866 8.3579 8.3579 8.6881 8.6881 9.0333 9.0333 9.1975 9.1975 9.3690 9.3690 9.4737 9.4737 12.2346 12.2346 12.2423 12.2423 12.4949 12.4949 12.5041 12.5041 13.3979 13.3979 13.4260 13.4260 14.5681 14.5681 14.5880 14.5880 14.9993 14.9993 15.0126 15.0126 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 0.6255 0.6255 0.1752 0.1752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1192 ( 5598 PWs) bands (ev): -43.4661 -43.4661 -43.4661 -43.4661 -20.2283 -20.2283 -20.2258 -20.2258 -19.6248 -19.6248 -19.6015 -19.6015 -19.4918 -19.4918 -19.4709 -19.4709 7.1557 7.1557 7.1586 7.1586 7.3088 7.3088 7.3936 7.3936 8.3655 8.3655 8.6965 8.6965 9.0160 9.0160 9.1875 9.1875 9.3863 9.3863 9.4811 9.4811 12.2269 12.2269 12.2369 12.2369 12.4335 12.4335 12.4514 12.4514 13.3242 13.3242 13.3470 13.3470 14.5333 14.5333 14.5427 14.5427 15.3307 15.3307 15.3485 15.3485 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 0.9973 0.9973 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 5589 PWs) bands (ev): -43.4609 -43.4609 -43.4548 -43.4548 -20.2414 -20.2414 -20.2284 -20.2284 -19.6377 -19.6377 -19.6131 -19.6131 -19.5300 -19.5300 -19.4969 -19.4969 7.0266 7.0266 7.0896 7.0896 7.1150 7.1150 7.1961 7.1961 8.5960 8.5960 8.7574 8.7574 9.1220 9.1220 9.2470 9.2470 9.4340 9.4340 9.9964 9.9964 11.4312 11.4312 12.0969 12.0969 12.1077 12.1077 12.8902 12.8902 13.8554 13.8554 14.0796 14.0796 14.9742 14.9742 15.0233 15.0233 15.4830 15.4830 15.5432 15.5432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1192 ( 5583 PWs) bands (ev): -43.4609 -43.4609 -43.4548 -43.4548 -20.2414 -20.2414 -20.2284 -20.2284 -19.6377 -19.6377 -19.6131 -19.6131 -19.5300 -19.5300 -19.4969 -19.4969 7.0381 7.0381 7.0966 7.0966 7.1175 7.1175 7.1983 7.1983 8.5989 8.5989 8.7452 8.7452 9.0910 9.0910 9.2344 9.2344 9.4303 9.4303 9.9936 9.9936 11.5648 11.5648 11.9062 11.9062 12.3497 12.3497 12.9593 12.9593 13.0609 13.0609 14.2831 14.2831 15.2627 15.2627 15.4678 15.4678 15.4960 15.4960 15.5783 15.5783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 5586 PWs) bands (ev): -43.4520 -43.4520 -43.4520 -43.4520 -20.2508 -20.2508 -20.2490 -20.2490 -19.6529 -19.6529 -19.6364 -19.6364 -19.5237 -19.5237 -19.5088 -19.5088 6.9272 6.9272 6.9360 6.9360 7.0550 7.0550 7.0677 7.0677 8.6820 8.6820 8.7797 8.7797 9.2209 9.2209 9.2352 9.2352 9.8768 9.8768 9.9455 9.9455 11.9952 11.9952 12.0091 12.0091 12.4550 12.4550 12.4618 12.4618 14.4964 14.4964 14.5212 14.5212 14.9321 14.9321 14.9499 14.9499 15.5230 15.5230 15.5322 15.5322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1192 ( 5572 PWs) bands (ev): -43.4520 -43.4520 -43.4520 -43.4520 -20.2508 -20.2508 -20.2490 -20.2490 -19.6529 -19.6529 -19.6363 -19.6363 -19.5237 -19.5237 -19.5088 -19.5088 6.9376 6.9376 6.9444 6.9444 7.0564 7.0564 7.0713 7.0713 8.6760 8.6760 8.7684 8.7684 9.1960 9.1960 9.2052 9.2052 9.8813 9.8813 9.9469 9.9469 12.0167 12.0167 12.0285 12.0285 12.6951 12.6951 12.6972 12.6972 13.5973 13.5973 13.6044 13.6044 15.5358 15.5358 15.5419 15.5419 15.8807 15.8807 15.8872 15.8872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 5584 PWs) bands (ev): -43.4461 -43.4461 -43.4461 -43.4461 -20.2630 -20.2630 -20.2630 -20.2630 -19.6627 -19.6627 -19.6627 -19.6627 -19.5215 -19.5215 -19.5215 -19.5215 6.7946 6.7946 6.7946 6.7946 6.9677 6.9677 6.9677 6.9677 8.7886 8.7886 8.7886 8.7886 9.2602 9.2602 9.2602 9.2602 10.2324 10.2324 10.2324 10.2324 11.9321 11.9321 11.9321 11.9321 12.4150 12.4150 12.4150 12.4150 14.9718 14.9718 14.9718 14.9718 15.3394 15.3394 15.3394 15.3394 15.6088 15.6088 15.6088 15.6088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1192 ( 5584 PWs) bands (ev): -43.4461 -43.4461 -43.4461 -43.4461 -20.2630 -20.2630 -20.2630 -20.2630 -19.6627 -19.6627 -19.6627 -19.6627 -19.5215 -19.5215 -19.5215 -19.5215 6.8068 6.8068 6.8068 6.8068 6.9710 6.9710 6.9710 6.9710 8.7687 8.7687 8.7687 8.7687 9.2264 9.2264 9.2264 9.2264 10.2302 10.2302 10.2302 10.2302 11.9522 11.9522 11.9522 11.9522 12.7399 12.7399 12.7399 12.7399 13.8103 13.8103 13.8103 13.8103 15.6309 15.6309 15.6309 15.6309 16.8089 16.8089 16.8089 16.8089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.4049 ev ! total energy = -399.33898216 Ry Harris-Foulkes estimate = -399.33898217 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.61923800 Ry hartree contribution = 75.93952815 Ry xc contribution = -73.25761093 Ry ewald contribution = -313.40142694 Ry smearing contrib. (-TS) = -0.00023444 Ry convergence has been achieved in 10 iterations Writing output data file TiAg.save init_run : 0.95s CPU 1.01s WALL ( 1 calls) electrons : 41.60s CPU 42.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.77s CPU 0.81s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 37.18s CPU 37.95s WALL ( 10 calls) sum_band : 3.87s CPU 3.91s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.55s CPU 0.56s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 630 calls) cegterg : 35.39s CPU 35.93s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.65s WALL ( 300 calls) addusdens : 0.18s CPU 0.18s WALL ( 10 calls) Called by *egterg: h_psi : 18.79s CPU 19.19s WALL ( 1658 calls) s_psi : 1.09s CPU 1.06s WALL ( 1658 calls) g_psi : 0.07s CPU 0.07s WALL ( 1328 calls) cdiaghg : 11.33s CPU 11.40s WALL ( 1628 calls) cegterg:over : 1.52s CPU 1.61s WALL ( 1328 calls) cegterg:upda : 1.53s CPU 1.55s WALL ( 1328 calls) cegterg:last : 0.54s CPU 0.52s WALL ( 330 calls) cdiaghg:chol : 0.74s CPU 0.67s WALL ( 1628 calls) cdiaghg:inve : 0.45s CPU 0.43s WALL ( 1628 calls) cdiaghg:para : 0.62s CPU 0.70s WALL ( 3256 calls) Called by h_psi: h_psi:vloc : 15.44s CPU 15.71s WALL ( 1658 calls) h_psi:vnl : 3.28s CPU 3.40s WALL ( 1658 calls) add_vuspsi : 1.70s CPU 1.76s WALL ( 1658 calls) General routines calbec : 2.00s CPU 2.05s WALL ( 1958 calls) fft : 0.02s CPU 0.04s WALL ( 205 calls) fftw : 16.75s CPU 17.09s WALL ( 247632 calls) Parallel routines fft_scatter : 7.80s CPU 8.11s WALL ( 247837 calls) PWSCF : 45.24s CPU 47.47s WALL This run was terminated on: 18:24:58 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=