Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:48 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 24 6 4812 1254 188 Max 59 25 7 4825 1287 203 Sum 2109 877 249 173383 45803 7051 bravais-lattice index = 14 lattice parameter (alat) = 7.6383 a.u. unit-cell volume = 1050.9726 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.638272 celldm(2)= 1.000000 celldm(3)= 2.358337 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 2.358337 ) 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 0.424028 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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. # 4 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 O 6.00 15.99940 O( 1.00) Bi 15.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 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 0.1413425), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1413425), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1413425), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1413425), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1413425), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1413425), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1413425), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1413425), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1413425), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1413425), 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: 173383 G-vectors FFT dimensions: ( 54, 54, 125) Smooth grid: 45803 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 346, 92) NL pseudopotentials 0.61 Mb ( 173, 232) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 4825) G-vector shells 0.02 Mb ( 2330) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.94 Mb ( 346, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.65 Mb ( 232, 2, 92) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 75.99739, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 54.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 11.3 secs total energy = -676.04242039 Ry Harris-Foulkes estimate = -677.24011431 Ry estimated scf accuracy < 1.52196110 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 4.1 total cpu time spent up to now is 18.8 secs total energy = -675.24405489 Ry Harris-Foulkes estimate = -678.22449890 Ry estimated scf accuracy < 9.23323052 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 3.1 total cpu time spent up to now is 25.3 secs total energy = -676.39422812 Ry Harris-Foulkes estimate = -677.42403172 Ry estimated scf accuracy < 7.63537903 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 2.1 total cpu time spent up to now is 30.0 secs total energy = -676.90914586 Ry Harris-Foulkes estimate = -676.99711796 Ry estimated scf accuracy < 0.30636740 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 2.8 total cpu time spent up to now is 35.2 secs total energy = -676.93438059 Ry Harris-Foulkes estimate = -676.94391406 Ry estimated scf accuracy < 0.03767175 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-05, avg # of iterations = 2.5 total cpu time spent up to now is 40.0 secs total energy = -676.93450692 Ry Harris-Foulkes estimate = -676.93753865 Ry estimated scf accuracy < 0.00712889 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-06, avg # of iterations = 4.6 total cpu time spent up to now is 46.7 secs total energy = -676.93625939 Ry Harris-Foulkes estimate = -676.93705715 Ry estimated scf accuracy < 0.00231085 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 1.6 total cpu time spent up to now is 51.1 secs total energy = -676.93653094 Ry Harris-Foulkes estimate = -676.93654918 Ry estimated scf accuracy < 0.00005538 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-08, avg # of iterations = 3.5 total cpu time spent up to now is 58.3 secs total energy = -676.93656132 Ry Harris-Foulkes estimate = -676.93656530 Ry estimated scf accuracy < 0.00001830 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 1.1 total cpu time spent up to now is 62.4 secs total energy = -676.93656091 Ry Harris-Foulkes estimate = -676.93656218 Ry estimated scf accuracy < 0.00000412 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-09, avg # of iterations = 2.6 total cpu time spent up to now is 67.5 secs total energy = -676.93656172 Ry Harris-Foulkes estimate = -676.93656174 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.5 total cpu time spent up to now is 72.4 secs total energy = -676.93656172 Ry Harris-Foulkes estimate = -676.93656174 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-11, avg # of iterations = 2.5 total cpu time spent up to now is 77.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5707 PWs) bands (ev): -14.8153 -14.8153 -14.7939 -14.7939 -14.7822 -14.7822 -14.7738 -14.7738 -11.9736 -11.9736 -11.8383 -11.8383 -11.8181 -11.8181 -11.8063 -11.8063 -11.8032 -11.8032 -11.7648 -11.7648 -9.6300 -9.6300 -7.4796 -7.4796 -2.2273 -2.2273 -2.1723 -2.1723 0.1769 0.1769 1.2773 1.2773 3.8072 3.8072 4.2806 4.2806 5.6128 5.6128 6.1992 6.1992 6.5576 6.5576 6.7484 6.7484 6.7804 6.7804 6.8236 6.8236 6.9785 6.9785 7.2227 7.2227 7.4404 7.4404 7.5885 7.5885 7.7619 7.7619 8.0121 8.0121 8.0995 8.0995 8.4174 8.4174 8.6916 8.6916 8.7311 8.7311 8.9854 8.9854 9.0252 9.0252 9.7624 9.7624 10.1745 10.1745 10.3004 10.3004 11.1140 11.1140 13.0930 13.0930 13.1615 13.1615 13.4639 13.4639 14.2005 14.2005 14.2624 14.2624 14.2911 14.2911 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.1413 ( 5759 PWs) bands (ev): -14.8153 -14.8153 -14.7939 -14.7939 -14.7822 -14.7822 -14.7738 -14.7738 -11.9736 -11.9736 -11.8383 -11.8383 -11.8181 -11.8181 -11.8063 -11.8063 -11.8032 -11.8032 -11.7648 -11.7648 -9.6300 -9.6300 -7.4796 -7.4796 -2.5061 -2.5061 -1.7452 -1.7452 -0.1833 -0.1833 1.5408 1.5408 3.8067 3.8067 4.2797 4.2797 5.3855 5.3855 6.4093 6.4093 6.5879 6.5879 6.7783 6.7783 6.7835 6.7835 6.8118 6.8118 6.9374 6.9374 7.2224 7.2224 7.3962 7.3962 7.5663 7.5663 7.7258 7.7258 8.0169 8.0169 8.0988 8.0988 8.4151 8.4151 8.5709 8.5709 8.7351 8.7351 8.8838 8.8838 9.2978 9.2978 9.9845 9.9845 10.3964 10.3964 10.4569 10.4569 10.6733 10.6733 12.3824 12.3824 13.1854 13.1854 13.2159 13.2159 13.9700 13.9700 14.1353 14.1353 14.9085 14.9085 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9807 0.9807 0.3745 0.3745 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 ( 5737 PWs) bands (ev): -14.8156 -14.8156 -14.7918 -14.7918 -14.7815 -14.7815 -14.7755 -14.7755 -11.9737 -11.9737 -11.8365 -11.8365 -11.8231 -11.8231 -11.8059 -11.8059 -11.7986 -11.7986 -11.7764 -11.7764 -9.5070 -9.5070 -7.5577 -7.5577 -2.1013 -2.1013 -2.0473 -2.0473 0.0403 0.0403 1.0958 1.0958 3.8721 3.8721 4.3352 4.3352 5.2838 5.2838 6.2194 6.2194 6.5053 6.5053 6.5308 6.5308 6.6478 6.6478 6.8581 6.8581 7.0629 7.0629 7.0865 7.0865 7.2787 7.2787 7.5496 7.5496 7.7391 7.7391 7.9506 7.9506 8.0871 8.0871 8.3617 8.3617 8.4579 8.4579 8.5505 8.5505 9.1498 9.1498 9.2056 9.2056 9.6302 9.6302 10.0807 10.0807 11.1012 11.1012 11.2413 11.2413 12.6679 12.6679 13.1120 13.1120 13.5892 13.5892 13.9688 13.9688 14.0391 14.0391 14.9030 14.9030 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1413 ( 5723 PWs) bands (ev): -14.8156 -14.8156 -14.7918 -14.7918 -14.7815 -14.7815 -14.7755 -14.7755 -11.9737 -11.9737 -11.8365 -11.8365 -11.8231 -11.8231 -11.8059 -11.8059 -11.7986 -11.7986 -11.7764 -11.7764 -9.5069 -9.5069 -7.5577 -7.5577 -2.3667 -2.3667 -1.6433 -1.6433 -0.2534 -0.2534 1.2797 1.2797 3.7971 3.7971 4.2862 4.2862 5.5296 5.5296 6.1344 6.1344 6.4167 6.4167 6.5604 6.5604 6.6540 6.6540 6.8498 6.8498 7.0314 7.0314 7.2151 7.2151 7.2788 7.2788 7.5466 7.5466 7.6716 7.6716 7.9762 7.9762 8.1032 8.1032 8.3231 8.3231 8.3680 8.3680 8.5151 8.5151 9.0436 9.0436 9.2544 9.2544 9.7080 9.7080 10.3110 10.3110 10.9609 10.9609 11.1928 11.1928 12.5237 12.5237 13.1580 13.1580 13.4778 13.4778 13.9313 13.9313 14.5572 14.5572 14.9153 14.9153 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.0000 ( 5747 PWs) bands (ev): -14.8126 -14.8126 -14.7888 -14.7888 -14.7835 -14.7835 -14.7780 -14.7780 -11.9657 -11.9657 -11.8567 -11.8567 -11.8302 -11.8302 -11.8103 -11.8103 -11.7881 -11.7881 -11.7814 -11.7814 -9.1699 -9.1699 -7.8016 -7.8016 -1.7337 -1.7337 -1.7040 -1.7040 -0.2789 -0.2789 0.5321 0.5321 4.0532 4.0532 4.5699 4.5699 4.8805 4.8805 5.7274 5.7274 5.8890 5.8890 6.2215 6.2215 6.4305 6.4305 6.8678 6.8678 6.9280 6.9280 7.2457 7.2457 7.3860 7.3860 7.4635 7.4635 7.7516 7.7516 7.8596 7.8596 8.0174 8.0174 8.2014 8.2014 8.2496 8.2496 8.3043 8.3043 9.4120 9.4120 9.5657 9.5657 9.6829 9.6829 10.2158 10.2158 11.0550 11.0550 11.9827 11.9827 12.2410 12.2410 13.0932 13.0932 13.2888 13.2888 14.0486 14.0486 15.0909 15.0909 15.2787 15.2787 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.1413 ( 5706 PWs) bands (ev): -14.8126 -14.8126 -14.7888 -14.7888 -14.7835 -14.7835 -14.7780 -14.7780 -11.9657 -11.9657 -11.8567 -11.8567 -11.8302 -11.8302 -11.8102 -11.8102 -11.7881 -11.7881 -11.7814 -11.7814 -9.1698 -9.1698 -7.8015 -7.8015 -1.9611 -1.9611 -1.3751 -1.3751 -0.4257 -0.4257 0.5786 0.5786 3.8997 3.8997 4.5458 4.5458 5.2690 5.2690 5.6213 5.6213 5.8130 5.8130 6.2292 6.2292 6.4321 6.4321 6.9151 6.9151 6.9680 6.9680 7.2624 7.2624 7.3875 7.3875 7.4695 7.4695 7.6643 7.6643 7.8610 7.8610 8.0256 8.0256 8.1959 8.1959 8.2252 8.2252 8.2931 8.2931 9.2045 9.2045 9.4222 9.4222 9.5501 9.5501 10.4210 10.4210 11.3933 11.3933 11.8639 11.8639 12.5457 12.5457 13.2218 13.2218 13.4605 13.4605 13.9677 13.9677 14.6321 14.6321 15.0624 15.0624 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8930 0.8930 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 0.4286-0.0000 ( 5734 PWs) bands (ev): -14.8042 -14.8042 -14.7934 -14.7934 -14.7841 -14.7841 -14.7805 -14.7805 -11.9414 -11.9414 -11.9021 -11.9021 -11.8257 -11.8257 -11.8192 -11.8192 -11.7782 -11.7782 -11.7775 -11.7775 -8.6993 -8.6993 -8.2052 -8.2052 -1.2542 -1.2542 -1.1913 -1.1913 -0.6213 -0.6213 -0.2502 -0.2502 4.2173 4.2173 4.4314 4.4314 5.0008 5.0008 5.4085 5.4085 5.5340 5.5340 5.7817 5.7817 6.4240 6.4240 6.8119 6.8119 7.0589 7.0589 7.2346 7.2346 7.3910 7.3910 7.5614 7.5614 7.6563 7.6563 7.7848 7.7848 7.9546 7.9546 8.0174 8.0174 8.0605 8.0605 8.1121 8.1121 9.3302 9.3302 9.4694 9.4694 10.1037 10.1037 10.3659 10.3659 11.4453 11.4453 11.9343 11.9343 12.7140 12.7140 13.0641 13.0641 13.5158 13.5158 13.8637 13.8637 14.8461 14.8461 15.2723 15.2723 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 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 0.4286 0.1413 ( 5713 PWs) bands (ev): -14.8042 -14.8042 -14.7934 -14.7934 -14.7841 -14.7841 -14.7805 -14.7805 -11.9414 -11.9414 -11.9021 -11.9021 -11.8257 -11.8257 -11.8192 -11.8192 -11.7782 -11.7782 -11.7775 -11.7775 -8.6993 -8.6993 -8.2052 -8.2052 -1.3535 -1.3535 -1.0798 -1.0798 -0.6088 -0.6088 -0.2747 -0.2747 4.2691 4.2691 4.6784 4.6784 4.9279 4.9279 5.1947 5.1947 5.2748 5.2748 5.7036 5.7036 6.7166 6.7166 6.9618 6.9618 7.0662 7.0662 7.2215 7.2215 7.3485 7.3485 7.4954 7.4954 7.6529 7.6529 7.7861 7.7861 7.9454 7.9454 8.0206 8.0206 8.0618 8.0618 8.1076 8.1076 9.3064 9.3064 9.5184 9.5184 10.0537 10.0537 10.4245 10.4245 11.4938 11.4938 11.8508 11.8508 12.7786 12.7786 13.1574 13.1574 13.7244 13.7244 13.8825 13.8825 14.4671 14.4671 15.1083 15.1083 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8661 0.8661 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 = 0.1429 0.1429-0.0000 ( 5716 PWs) bands (ev): -14.8169 -14.8169 -14.7890 -14.7890 -14.7834 -14.7834 -14.7742 -14.7742 -11.9756 -11.9756 -11.8371 -11.8371 -11.8245 -11.8245 -11.8054 -11.8054 -11.7964 -11.7964 -11.7820 -11.7820 -9.3912 -9.3912 -7.6208 -7.6208 -1.9842 -1.9842 -1.9270 -1.9270 -0.0867 -0.0867 0.9118 0.9118 3.7975 3.7975 4.5466 4.5466 5.2667 5.2667 5.8893 5.8893 6.1319 6.1319 6.4689 6.4689 6.9016 6.9016 6.9425 6.9425 6.9934 6.9934 7.1118 7.1118 7.2259 7.2259 7.3309 7.3309 7.7079 7.7079 7.9357 7.9357 8.0789 8.0789 8.2798 8.2798 8.3669 8.3669 8.5485 8.5485 8.9762 8.9762 9.2713 9.2713 9.6332 9.6332 9.9670 9.9670 11.0731 11.0731 11.7838 11.7838 12.5559 12.5559 12.9724 12.9724 13.7241 13.7241 13.9199 13.9199 14.4659 14.4659 14.9875 14.9875 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1429 0.1413 ( 5725 PWs) bands (ev): -14.8169 -14.8169 -14.7890 -14.7890 -14.7834 -14.7834 -14.7742 -14.7742 -11.9756 -11.9756 -11.8371 -11.8371 -11.8245 -11.8245 -11.8054 -11.8054 -11.7964 -11.7964 -11.7820 -11.7820 -9.3912 -9.3912 -7.6208 -7.6208 -2.2336 -2.2336 -1.5474 -1.5474 -0.3324 -0.3324 1.0488 1.0488 3.6708 3.6708 4.5343 4.5343 5.5670 5.5670 5.8547 5.8547 6.0507 6.0507 6.4554 6.4554 6.8307 6.8307 6.9440 6.9440 7.0483 7.0483 7.0999 7.0999 7.3038 7.3038 7.4397 7.4397 7.6841 7.6841 7.9546 7.9546 8.0731 8.0731 8.2220 8.2220 8.2879 8.2879 8.3932 8.3932 8.9556 8.9556 9.3009 9.3009 9.5723 9.5723 9.9610 9.9610 11.1668 11.1668 11.7091 11.7091 12.7464 12.7464 12.9724 12.9724 13.6003 13.6003 14.2234 14.2234 14.5724 14.5724 14.8930 14.8930 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2857-0.0000 ( 5724 PWs) bands (ev): -14.8162 -14.8162 -14.7886 -14.7886 -14.7843 -14.7843 -14.7727 -14.7727 -11.9723 -11.9723 -11.8634 -11.8634 -11.8232 -11.8232 -11.8057 -11.8057 -11.7878 -11.7878 -11.7819 -11.7819 -9.0739 -9.0739 -7.8255 -7.8255 -1.6445 -1.6445 -1.5991 -1.5991 -0.3771 -0.3771 0.3707 0.3707 3.8072 3.8072 4.9091 4.9091 4.9677 4.9677 5.5683 5.5683 5.7811 5.7811 6.0256 6.0256 6.8407 6.8407 6.8897 6.8897 6.9798 6.9798 7.1208 7.1208 7.1415 7.1415 7.4669 7.4669 7.6268 7.6268 7.8733 7.8733 7.9854 7.9854 8.1104 8.1104 8.2449 8.2449 8.3802 8.3802 9.1228 9.1228 9.2105 9.2105 9.4740 9.4740 10.1828 10.1828 10.8083 10.8083 12.0024 12.0024 12.5507 12.5507 13.2657 13.2657 13.5848 13.5848 13.9279 13.9279 14.5053 14.5053 15.3156 15.3156 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2857 0.1413 ( 5714 PWs) bands (ev): -14.8162 -14.8162 -14.7886 -14.7886 -14.7843 -14.7843 -14.7727 -14.7727 -11.9723 -11.9723 -11.8634 -11.8634 -11.8232 -11.8232 -11.8057 -11.8057 -11.7878 -11.7878 -11.7819 -11.7819 -9.0738 -9.0738 -7.8255 -7.8255 -1.8485 -1.8485 -1.2979 -1.2979 -0.5144 -0.5144 0.4174 0.4174 3.7176 3.7176 4.8739 4.8739 5.1608 5.1608 5.4549 5.4549 5.7063 5.7063 6.3644 6.3644 6.7145 6.7145 6.8298 6.8298 6.9355 6.9355 7.0024 7.0024 7.3760 7.3760 7.5060 7.5060 7.6180 7.6180 7.8669 7.8669 7.9843 7.9843 8.0823 8.0823 8.2341 8.2341 8.3380 8.3380 9.0345 9.0345 9.1747 9.1747 9.3255 9.3255 10.0678 10.0678 11.1634 11.1634 12.0711 12.0711 12.7196 12.7196 13.1632 13.1632 13.5174 13.5174 14.0174 14.0174 14.5568 14.5568 15.2389 15.2389 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4286-0.0000 ( 5721 PWs) bands (ev): -14.8119 -14.8119 -14.7949 -14.7949 -14.7793 -14.7793 -14.7746 -14.7746 -11.9583 -11.9583 -11.8983 -11.8983 -11.8183 -11.8183 -11.8121 -11.8121 -11.7796 -11.7796 -11.7759 -11.7759 -8.6341 -8.6341 -8.1812 -8.1812 -1.1723 -1.1723 -1.1251 -1.1251 -0.6986 -0.6986 -0.3594 -0.3594 3.8872 3.8872 4.3004 4.3004 5.2814 5.2814 5.4818 5.4818 5.7288 5.7288 5.9363 5.9363 6.6324 6.6324 6.8721 6.8721 7.0158 7.0158 7.0688 7.0688 7.2011 7.2011 7.4472 7.4472 7.6534 7.6534 7.7608 7.7608 7.9242 7.9242 7.9352 7.9352 8.1207 8.1207 8.1939 8.1939 9.0808 9.0808 9.1657 9.1657 9.4368 9.4368 9.7500 9.7500 11.4547 11.4547 12.1426 12.1426 12.8981 12.8981 13.1114 13.1114 13.3538 13.3538 13.7884 13.7884 14.9259 14.9259 15.1270 15.1270 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4286 0.1413 ( 5727 PWs) bands (ev): -14.8119 -14.8119 -14.7949 -14.7949 -14.7793 -14.7793 -14.7746 -14.7746 -11.9583 -11.9583 -11.8983 -11.8983 -11.8183 -11.8183 -11.8121 -11.8121 -11.7796 -11.7796 -11.7759 -11.7759 -8.6341 -8.6341 -8.1812 -8.1812 -1.2652 -1.2652 -1.0143 -1.0143 -0.6994 -0.6994 -0.3787 -0.3787 3.9789 3.9789 4.4570 4.4570 4.9846 4.9846 5.2548 5.2548 5.7145 5.7145 6.1773 6.1773 6.6308 6.6308 6.8206 6.8206 6.9410 6.9410 7.0275 7.0275 7.3590 7.3590 7.4574 7.4574 7.6596 7.6596 7.7443 7.7443 7.9190 7.9190 7.9316 7.9316 8.1201 8.1201 8.1959 8.1959 9.1506 9.1506 9.2767 9.2767 9.4989 9.4989 9.7939 9.7939 11.2964 11.2964 11.8851 11.8851 12.8147 12.8147 13.0380 13.0380 13.6116 13.6116 14.1174 14.1174 14.9007 14.9007 15.2591 15.2591 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2857-0.0000 ( 5720 PWs) bands (ev): -14.8192 -14.8192 -14.7959 -14.7959 -14.7777 -14.7777 -14.7669 -14.7669 -11.9772 -11.9772 -11.8893 -11.8893 -11.8113 -11.8113 -11.7951 -11.7951 -11.7835 -11.7835 -11.7808 -11.7808 -8.8135 -8.8135 -7.9237 -7.9237 -1.4122 -1.4122 -1.3255 -1.3255 -0.5777 -0.5777 -0.0688 -0.0688 3.7074 3.7074 4.9535 4.9535 5.0091 5.0091 5.2916 5.2916 5.8070 5.8070 6.2383 6.2383 6.4271 6.4271 6.8093 6.8093 6.9539 6.9539 7.1266 7.1266 7.3529 7.3529 7.4701 7.4701 7.5451 7.5451 7.7889 7.7889 7.8500 7.8500 8.0627 8.0627 8.1437 8.1437 8.2433 8.2433 8.8110 8.8110 8.9041 8.9041 9.3130 9.3130 9.5251 9.5251 10.9315 10.9315 11.6266 11.6266 12.7236 12.7236 12.8710 12.8710 13.7332 13.7332 14.0325 14.0325 14.2363 14.2363 15.4403 15.4403 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2857 0.1413 ( 5716 PWs) bands (ev): -14.8192 -14.8192 -14.7959 -14.7959 -14.7777 -14.7777 -14.7669 -14.7669 -11.9771 -11.9771 -11.8893 -11.8893 -11.8113 -11.8113 -11.7951 -11.7951 -11.7835 -11.7835 -11.7808 -11.7808 -8.8135 -8.8135 -7.9237 -7.9237 -1.5431 -1.5431 -1.1152 -1.1152 -0.6907 -0.6907 -0.0281 -0.0281 3.6871 3.6871 4.8882 4.8882 5.0628 5.0628 5.3767 5.3767 5.6731 5.6731 6.2570 6.2570 6.5441 6.5441 6.7429 6.7429 6.9400 6.9400 7.1339 7.1339 7.3572 7.3572 7.4685 7.4685 7.5854 7.5854 7.7871 7.7871 7.8629 7.8629 8.1065 8.1065 8.1454 8.1454 8.2429 8.2429 8.6683 8.6683 8.9683 8.9683 9.1106 9.1106 9.7454 9.7454 10.7683 10.7683 11.9222 11.9222 12.4528 12.4528 12.8576 12.8576 13.7978 13.7978 14.1148 14.1148 14.3875 14.3875 15.3563 15.3563 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4286-0.0000 ( 5713 PWs) bands (ev): -14.8180 -14.8180 -14.8022 -14.8022 -14.7723 -14.7723 -14.7657 -14.7657 -11.9715 -11.9715 -11.9156 -11.9156 -11.8063 -11.8063 -11.7927 -11.7927 -11.7802 -11.7802 -11.7718 -11.7718 -8.4669 -8.4669 -8.1405 -8.1405 -1.1027 -1.1027 -1.0233 -1.0233 -0.7344 -0.7344 -0.5913 -0.5913 3.7927 3.7927 4.2803 4.2803 5.1188 5.1188 5.2073 5.2073 6.2239 6.2239 6.3739 6.3739 6.5412 6.5412 6.6393 6.6393 6.9484 6.9484 7.1341 7.1341 7.2317 7.2317 7.2481 7.2481 7.6537 7.6537 7.6977 7.6977 7.7552 7.7552 7.8756 7.8756 8.1407 8.1407 8.2465 8.2465 8.6071 8.6071 8.7538 8.7538 8.9780 8.9780 9.0699 9.0699 11.1327 11.1327 11.6194 11.6194 12.5665 12.5665 12.7701 12.7701 13.4479 13.4479 13.7377 13.7377 14.5958 14.5958 15.2754 15.2754 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4286 0.1413 ( 5715 PWs) bands (ev): -14.8180 -14.8180 -14.8022 -14.8022 -14.7723 -14.7723 -14.7657 -14.7657 -11.9715 -11.9715 -11.9156 -11.9156 -11.8063 -11.8063 -11.7927 -11.7927 -11.7802 -11.7802 -11.7718 -11.7718 -8.4669 -8.4669 -8.1405 -8.1405 -1.1347 -1.1347 -0.9534 -0.9534 -0.7948 -0.7948 -0.5736 -0.5736 3.8438 3.8438 4.3224 4.3224 5.1395 5.1395 5.3198 5.3198 5.8869 5.8869 6.1740 6.1740 6.4765 6.4765 6.6816 6.6816 7.0032 7.0032 7.1435 7.1435 7.2527 7.2527 7.3359 7.3359 7.6279 7.6279 7.6799 7.6799 7.8104 7.8104 7.9166 7.9166 8.1472 8.1472 8.2408 8.2408 8.5387 8.5387 8.8042 8.8042 9.1455 9.1455 9.3187 9.3187 10.8273 10.8273 11.5405 11.5405 12.4531 12.4531 12.9140 12.9140 13.3630 13.3630 13.8110 13.8110 14.7576 14.7576 15.3589 15.3589 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4286-0.0000 ( 5702 PWs) bands (ev): -14.8177 -14.8177 -14.8096 -14.8096 -14.7667 -14.7667 -14.7626 -14.7626 -11.9678 -11.9678 -11.9398 -11.9398 -11.7991 -11.7991 -11.7897 -11.7897 -11.7705 -11.7705 -11.7668 -11.7668 -8.2767 -8.2767 -8.1556 -8.1556 -1.2132 -1.2132 -1.1336 -1.1336 -0.5852 -0.5852 -0.5794 -0.5794 4.0564 4.0564 4.4615 4.4615 4.7545 4.7545 4.9808 4.9808 5.6720 5.6720 5.8791 5.8791 6.7630 6.7630 6.9165 6.9165 7.1177 7.1177 7.2014 7.2014 7.2447 7.2447 7.5179 7.5179 7.5232 7.5232 7.5376 7.5376 7.9085 7.9085 8.0302 8.0302 8.1391 8.1391 8.2267 8.2267 8.3530 8.3530 8.5634 8.5634 8.7551 8.7551 8.8044 8.8044 10.4882 10.4882 10.8093 10.8093 12.4248 12.4248 12.7043 12.7043 13.5814 13.5814 14.1036 14.1036 14.4105 14.4105 15.1083 15.1084 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0564 0.0564 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 = 0.4286 0.4286 0.1413 ( 5704 PWs) bands (ev): -14.8177 -14.8177 -14.8096 -14.8096 -14.7667 -14.7667 -14.7626 -14.7626 -11.9678 -11.9678 -11.9398 -11.9398 -11.7991 -11.7991 -11.7897 -11.7897 -11.7705 -11.7705 -11.7669 -11.7669 -8.2766 -8.2766 -8.1556 -8.1556 -1.2125 -1.2125 -1.1251 -1.1251 -0.6302 -0.6302 -0.5486 -0.5486 3.9999 3.9999 4.2946 4.2946 5.0397 5.0397 5.4100 5.4100 5.6191 5.6191 5.8407 5.8407 6.4054 6.4054 6.5055 6.5055 7.0862 7.0862 7.2292 7.2292 7.3560 7.3560 7.5227 7.5227 7.5355 7.5355 7.5482 7.5482 7.8430 7.8430 8.0016 8.0016 8.1082 8.1082 8.2283 8.2283 8.2723 8.2723 8.4840 8.4840 8.9380 8.9380 9.0328 9.0328 10.7855 10.7855 11.1018 11.1018 12.4209 12.4209 12.6702 12.6702 12.9634 12.9634 13.5641 13.5641 14.7277 14.7277 15.2876 15.2876 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 10.4499 ev ! total energy = -676.93656172 Ry Harris-Foulkes estimate = -676.93656173 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -243.46540074 Ry hartree contribution = 187.41895815 Ry xc contribution = -202.04085816 Ry ewald contribution = -418.84914783 Ry smearing contrib. (-TS) = -0.00011316 Ry convergence has been achieved in 13 iterations Writing output data file CuBiTeO.save init_run : 2.13s CPU 2.34s WALL ( 1 calls) electrons : 67.37s CPU 71.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.44s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 54.46s CPU 55.13s WALL ( 13 calls) sum_band : 10.25s CPU 11.82s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.11s CPU 0.11s WALL ( 14 calls) newd : 2.56s CPU 4.44s WALL ( 14 calls) mix_rho : 0.07s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.20s WALL ( 540 calls) cegterg : 51.62s CPU 52.23s WALL ( 260 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.91s WALL ( 260 calls) addusdens : 1.83s CPU 3.29s WALL ( 13 calls) Called by *egterg: h_psi : 30.23s CPU 30.72s WALL ( 1029 calls) s_psi : 3.72s CPU 3.68s WALL ( 1029 calls) g_psi : 0.10s CPU 0.08s WALL ( 749 calls) cdiaghg : 12.63s CPU 12.79s WALL ( 1009 calls) cegterg:over : 2.12s CPU 2.20s WALL ( 749 calls) cegterg:upda : 1.60s CPU 1.60s WALL ( 749 calls) cegterg:last : 0.68s CPU 0.68s WALL ( 260 calls) cdiaghg:chol : 0.71s CPU 0.76s WALL ( 1009 calls) cdiaghg:inve : 0.59s CPU 0.56s WALL ( 1009 calls) cdiaghg:para : 0.95s CPU 0.96s WALL ( 2018 calls) Called by h_psi: h_psi:vloc : 23.71s CPU 24.20s WALL ( 1029 calls) h_psi:vnl : 6.42s CPU 6.41s WALL ( 1029 calls) add_vuspsi : 3.55s CPU 3.58s WALL ( 1029 calls) General routines calbec : 4.00s CPU 3.93s WALL ( 1289 calls) fft : 0.28s CPU 0.29s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 25.82s CPU 26.21s WALL ( 292852 calls) interpolate : 0.08s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 9.12s CPU 9.57s WALL ( 293378 calls) PWSCF : 1m14.32s CPU 1m19.97s WALL This run was terminated on: 14:25: 8 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=