Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:24: 7 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 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 55 23 6 4239 1101 170 Max 56 24 7 4250 1137 183 Sum 2001 829 241 152803 40189 6335 bravais-lattice index = 14 lattice parameter (alat) = 7.4102 a.u. unit-cell volume = 924.9008 (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)= 7.410183 celldm(2)= 1.000000 celldm(3)= 2.273047 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 2.273047 ) 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 0.439938 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 3 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. # 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) Se 6.00 78.96000 Se( 1.00) Bi 15.00 208.98040 Bi( 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 0.1466460), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1466460), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1466460), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1466460), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1466460), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1466460), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1466460), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1466460), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1466460), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1466460), 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: 152803 G-vectors FFT dimensions: ( 54, 54, 120) Smooth grid: 40189 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 330, 92) NL pseudopotentials 0.48 Mb ( 165, 192) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4241) G-vector shells 0.02 Mb ( 2060) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 330, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 75.99767, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 51.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 9.4 secs total energy = -660.68036101 Ry Harris-Foulkes estimate = -661.84129274 Ry estimated scf accuracy < 1.48962739 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 4.0 total cpu time spent up to now is 16.2 secs total energy = -659.89897722 Ry Harris-Foulkes estimate = -662.69270519 Ry estimated scf accuracy < 8.54358101 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 3.3 total cpu time spent up to now is 22.3 secs total energy = -660.79502288 Ry Harris-Foulkes estimate = -662.06833320 Ry estimated scf accuracy < 9.90468656 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.1 total cpu time spent up to now is 26.6 secs total energy = -661.50810323 Ry Harris-Foulkes estimate = -661.61294353 Ry estimated scf accuracy < 0.36401346 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-04, avg # of iterations = 2.1 total cpu time spent up to now is 31.0 secs total energy = -661.53665859 Ry Harris-Foulkes estimate = -661.54680234 Ry estimated scf accuracy < 0.04190526 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-05, avg # of iterations = 2.2 total cpu time spent up to now is 35.3 secs total energy = -661.53609689 Ry Harris-Foulkes estimate = -661.53985518 Ry estimated scf accuracy < 0.00932404 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.2 total cpu time spent up to now is 41.2 secs total energy = -661.53829843 Ry Harris-Foulkes estimate = -661.53892367 Ry estimated scf accuracy < 0.00190824 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 1.9 total cpu time spent up to now is 45.3 secs total energy = -661.53849085 Ry Harris-Foulkes estimate = -661.53852001 Ry estimated scf accuracy < 0.00010527 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.1 total cpu time spent up to now is 50.3 secs total energy = -661.53851577 Ry Harris-Foulkes estimate = -661.53851893 Ry estimated scf accuracy < 0.00002434 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 1.7 total cpu time spent up to now is 54.3 secs total energy = -661.53851429 Ry Harris-Foulkes estimate = -661.53851674 Ry estimated scf accuracy < 0.00001050 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 2.0 total cpu time spent up to now is 58.4 secs total energy = -661.53851529 Ry Harris-Foulkes estimate = -661.53851538 Ry estimated scf accuracy < 0.00000058 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 63.3 secs total energy = -661.53851539 Ry Harris-Foulkes estimate = -661.53851541 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 2.2 total cpu time spent up to now is 67.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5025 PWs) bands (ev): -14.1058 -14.1058 -14.0781 -14.0781 -14.0683 -14.0683 -14.0560 -14.0560 -11.2799 -11.2799 -11.1316 -11.1316 -11.1034 -11.1034 -11.0923 -11.0923 -11.0894 -11.0894 -11.0452 -11.0452 -9.2224 -9.2224 -6.7574 -6.7574 -2.9996 -2.9996 -2.8472 -2.8472 0.2223 0.2223 2.0912 2.0912 4.4383 4.4383 4.8942 4.8942 5.9664 5.9664 6.7860 6.7860 7.0722 7.0722 7.1826 7.1826 7.4198 7.4198 7.5861 7.5861 7.8059 7.8059 7.8907 7.8907 8.0210 8.0210 8.1059 8.1059 8.2518 8.2518 8.8572 8.8572 8.9712 8.9712 9.3943 9.3943 9.4836 9.4836 9.6336 9.6336 9.7525 9.7525 9.9770 9.9770 10.3150 10.3150 10.5711 10.5711 11.2092 11.2092 11.7210 11.7210 13.8758 13.8758 14.4126 14.4126 14.4868 14.4868 15.0955 15.0955 15.1156 15.1156 15.4510 15.4510 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 0.0000 0.1466 ( 5009 PWs) bands (ev): -14.1058 -14.1058 -14.0781 -14.0781 -14.0683 -14.0683 -14.0560 -14.0560 -11.2799 -11.2799 -11.1316 -11.1316 -11.1034 -11.1034 -11.0923 -11.0923 -11.0894 -11.0894 -11.0452 -11.0452 -9.2221 -9.2221 -6.7574 -6.7574 -3.1992 -3.1992 -2.5870 -2.5870 0.0808 0.0808 2.1912 2.1912 4.4362 4.4362 4.8917 4.8917 5.8126 5.8126 7.0279 7.0279 7.2060 7.2060 7.2776 7.2776 7.4022 7.4022 7.4169 7.4169 7.7162 7.7162 7.8773 7.8773 8.0048 8.0048 8.0758 8.0758 8.1935 8.1935 8.9796 8.9796 8.9852 8.9852 9.3866 9.3866 9.3958 9.3958 9.5802 9.5802 9.7536 9.7536 9.9593 9.9593 10.5300 10.5300 10.7892 10.7892 11.1897 11.1897 11.4029 11.4029 13.2195 13.2195 14.3324 14.3324 14.5682 14.5682 14.9724 14.9724 15.3006 15.3006 15.7571 15.7571 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 0.1429-0.0000 ( 5002 PWs) bands (ev): -14.1062 -14.1062 -14.0762 -14.0762 -14.0669 -14.0669 -14.0586 -14.0586 -11.2818 -11.2818 -11.1288 -11.1288 -11.1106 -11.1106 -11.0938 -11.0938 -11.0853 -11.0853 -11.0597 -11.0597 -9.0771 -9.0771 -6.8441 -6.8441 -2.8947 -2.8947 -2.7374 -2.7374 0.1015 0.1015 1.8750 1.8750 4.4922 4.4922 4.9507 4.9507 5.6368 5.6368 6.7595 6.7595 7.0733 7.0733 7.1121 7.1121 7.2014 7.2014 7.4923 7.4923 7.5629 7.5629 7.7928 7.7928 7.9559 7.9559 8.1140 8.1140 8.4152 8.4152 8.8134 8.8134 9.0052 9.0052 9.3232 9.3232 9.3635 9.3635 9.4823 9.4823 9.8808 9.8808 10.1302 10.1302 10.3641 10.3641 10.5776 10.5776 11.8244 11.8244 12.0148 12.0148 13.3167 13.3167 14.3080 14.3080 14.3785 14.3785 15.0289 15.0289 15.2940 15.2940 16.0470 16.0481 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 0.1466 ( 5021 PWs) bands (ev): -14.1062 -14.1062 -14.0762 -14.0762 -14.0669 -14.0669 -14.0586 -14.0586 -11.2818 -11.2818 -11.1288 -11.1288 -11.1106 -11.1106 -11.0938 -11.0938 -11.0853 -11.0853 -11.0597 -11.0597 -9.0769 -9.0769 -6.8441 -6.8441 -3.0755 -3.0755 -2.5061 -2.5061 0.0065 0.0065 1.9173 1.9173 4.4120 4.4120 4.9017 4.9017 5.9253 5.9253 6.7057 6.7057 6.9731 6.9731 7.1022 7.1022 7.2614 7.2614 7.4614 7.4614 7.5750 7.5750 7.8770 7.8770 7.9405 7.9405 8.1144 8.1144 8.3472 8.3472 8.8769 8.8769 9.0212 9.0212 9.2056 9.2056 9.3286 9.3286 9.4476 9.4476 9.8198 9.8198 10.0848 10.0848 10.4570 10.4570 10.7353 10.7353 11.6914 11.6914 11.9712 11.9712 13.1714 13.1714 14.2434 14.2434 14.5576 14.5576 15.0632 15.0632 15.5044 15.5044 15.9405 15.9405 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 ( 5044 PWs) bands (ev): -14.1031 -14.1031 -14.0733 -14.0733 -14.0686 -14.0686 -14.0629 -14.0629 -11.2770 -11.2770 -11.1576 -11.1576 -11.1209 -11.1209 -11.1024 -11.1024 -11.0721 -11.0721 -11.0635 -11.0635 -8.6850 -8.6850 -7.1188 -7.1188 -2.6200 -2.6200 -2.4577 -2.4577 -0.1269 -0.1269 1.2202 1.2202 4.6340 4.6340 5.1906 5.1906 5.2919 5.2919 6.1588 6.1588 6.4660 6.4660 6.9303 6.9303 7.0672 7.0672 7.3924 7.3924 7.4564 7.4564 7.8647 7.8647 8.0384 8.0384 8.2838 8.2838 8.4977 8.4977 8.7861 8.7861 8.9605 8.9605 9.1453 9.1453 9.1884 9.1884 9.2644 9.2644 10.1405 10.1405 10.2498 10.2498 10.4890 10.4890 10.6525 10.6525 11.9590 11.9590 12.7180 12.7180 13.1638 13.1638 14.0297 14.0297 14.1816 14.1816 15.1711 15.1711 15.6250 15.6250 16.4233 16.4233 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 0.1466 ( 5029 PWs) bands (ev): -14.1031 -14.1031 -14.0733 -14.0733 -14.0686 -14.0686 -14.0629 -14.0629 -11.2770 -11.2770 -11.1576 -11.1576 -11.1209 -11.1209 -11.1024 -11.1024 -11.0720 -11.0720 -11.0635 -11.0635 -8.6847 -8.6847 -7.1188 -7.1188 -2.7419 -2.7419 -2.3144 -2.3144 -0.1332 -0.1332 1.1915 1.1915 4.4855 4.4855 5.1958 5.1958 5.6136 5.6136 6.1584 6.1584 6.3087 6.3087 6.9376 6.9376 7.0640 7.0640 7.4220 7.4220 7.5409 7.5409 7.8141 7.8141 8.0800 8.0800 8.2881 8.2881 8.4590 8.4590 8.7699 8.7699 8.9505 8.9505 9.1287 9.1287 9.1694 9.1694 9.2486 9.2486 10.0448 10.0448 10.0725 10.0725 10.3790 10.3790 10.7884 10.7884 12.2277 12.2277 12.6659 12.6659 13.2057 13.2057 14.2945 14.2945 14.4324 14.4324 15.0240 15.0240 15.3235 15.3235 16.2980 16.2980 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 0.4286-0.0000 ( 5022 PWs) bands (ev): -14.0936 -14.0936 -14.0806 -14.0806 -14.0691 -14.0691 -14.0653 -14.0653 -11.2544 -11.2544 -11.2126 -11.2126 -11.1164 -11.1164 -11.1105 -11.1105 -11.0608 -11.0608 -11.0593 -11.0593 -8.1440 -8.1440 -7.5786 -7.5786 -2.3113 -2.3113 -2.2203 -2.2203 -0.1263 -0.1263 0.3953 0.3953 4.7679 4.7679 4.9316 4.9316 5.6602 5.6602 5.9012 5.9012 6.0813 6.0813 6.4534 6.4534 7.0620 7.0620 7.3977 7.3977 7.5447 7.5447 7.7201 7.7201 8.2491 8.2491 8.4230 8.4230 8.5399 8.5399 8.7152 8.7152 8.8692 8.8692 8.9391 8.9391 8.9879 8.9879 9.0459 9.0459 10.2222 10.2222 10.3668 10.3668 10.4797 10.4797 10.6957 10.6957 12.2123 12.2123 12.6937 12.6937 13.5520 13.5520 13.9573 13.9573 14.6589 14.6589 14.9971 14.9971 15.3536 15.3536 15.7934 15.7934 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 0.4286 0.1466 ( 5016 PWs) bands (ev): -14.0936 -14.0936 -14.0806 -14.0806 -14.0691 -14.0691 -14.0653 -14.0653 -11.2544 -11.2544 -11.2126 -11.2126 -11.1164 -11.1164 -11.1105 -11.1105 -11.0608 -11.0608 -11.0593 -11.0593 -8.1439 -8.1439 -7.5785 -7.5785 -2.3510 -2.3510 -2.1854 -2.1854 -0.0988 -0.0988 0.3752 0.3752 4.8253 4.8253 5.1493 5.1493 5.4991 5.4991 5.7562 5.7562 5.8473 5.8473 6.4304 6.4304 7.3145 7.3145 7.5431 7.5431 7.5685 7.5685 7.7055 7.7055 8.1874 8.1874 8.3806 8.3806 8.5381 8.5381 8.6965 8.6965 8.8530 8.8530 8.9394 8.9394 8.9858 8.9858 9.0422 9.0422 10.2098 10.2098 10.4251 10.4251 10.4283 10.4283 10.7257 10.7257 12.2163 12.2163 12.5939 12.5939 13.6244 13.6244 13.9678 13.9678 14.9193 14.9193 14.9584 14.9584 15.2945 15.2945 15.9197 15.9197 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 0.1429-0.0000 ( 5025 PWs) bands (ev): -14.1078 -14.1078 -14.0734 -14.0734 -14.0688 -14.0688 -14.0575 -14.0575 -11.2858 -11.2858 -11.1310 -11.1310 -11.1143 -11.1143 -11.0932 -11.0932 -11.0837 -11.0837 -11.0657 -11.0657 -8.9412 -8.9412 -6.9132 -6.9132 -2.7945 -2.7945 -2.6335 -2.6335 -0.0126 -0.0126 1.6678 1.6678 4.3754 4.3754 5.1730 5.1730 5.6351 5.6351 6.3756 6.3756 6.6913 6.6913 6.9520 6.9520 7.3701 7.3701 7.4597 7.4597 7.5865 7.5865 7.7141 7.7141 7.9298 7.9298 8.1563 8.1563 8.4488 8.4488 8.8023 8.8023 9.0128 9.0128 9.2469 9.2469 9.3127 9.3127 9.4091 9.4091 9.8582 9.8582 10.1197 10.1197 10.2936 10.2936 10.8114 10.8114 11.9152 11.9152 12.3193 12.3193 13.3143 13.3143 14.1640 14.1640 14.6874 14.6874 14.9050 14.9050 15.4411 15.4411 15.8551 15.8551 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 0.1466 ( 5019 PWs) bands (ev): -14.1078 -14.1078 -14.0734 -14.0734 -14.0688 -14.0688 -14.0575 -14.0575 -11.2858 -11.2858 -11.1310 -11.1310 -11.1143 -11.1143 -11.0932 -11.0932 -11.0837 -11.0837 -11.0657 -11.0657 -8.9410 -8.9410 -6.9132 -6.9132 -2.9569 -2.9569 -2.4297 -2.4297 -0.0755 -0.0755 1.6840 1.6840 4.2657 4.2657 5.1650 5.1650 5.9143 5.9143 6.3386 6.3386 6.6293 6.6293 6.9584 6.9584 7.3121 7.3121 7.4345 7.4345 7.5660 7.5660 7.8834 7.8834 8.0074 8.0074 8.1619 8.1619 8.4167 8.4167 8.8157 8.8157 9.0012 9.0012 9.0958 9.0958 9.2501 9.2501 9.3644 9.3644 9.8421 9.8421 10.1494 10.1494 10.2338 10.2338 10.7262 10.7262 12.0750 12.0750 12.3647 12.3647 13.3032 13.3032 14.0212 14.0212 14.5296 14.5296 15.1758 15.1758 15.6115 15.6115 15.8486 15.8486 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 ( 5032 PWs) bands (ev): -14.1073 -14.1073 -14.0753 -14.0753 -14.0686 -14.0686 -14.0561 -14.0561 -11.2863 -11.2863 -11.1688 -11.1688 -11.1115 -11.1115 -11.0953 -11.0953 -11.0726 -11.0726 -11.0647 -11.0647 -8.5725 -8.5725 -7.1418 -7.1418 -2.5335 -2.5335 -2.3714 -2.3714 -0.2253 -0.2253 1.0596 1.0596 4.3247 4.3247 5.2813 5.2813 5.5654 5.5654 6.1187 6.1187 6.2986 6.2986 6.4830 6.4830 7.3828 7.3828 7.4645 7.4645 7.5627 7.5627 7.7075 7.7075 7.9152 7.9152 8.3221 8.3221 8.3832 8.3832 8.7780 8.7780 8.9216 8.9216 9.0605 9.0605 9.1930 9.1930 9.3050 9.3050 9.9169 9.9169 10.0025 10.0025 10.2321 10.2321 10.7911 10.7911 11.8967 11.8967 12.8478 12.8478 13.6127 13.6127 14.1090 14.1090 14.4318 14.4318 14.8379 14.8379 15.4820 15.4820 16.0730 16.0730 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 0.1466 ( 5024 PWs) bands (ev): -14.1073 -14.1073 -14.0753 -14.0753 -14.0686 -14.0686 -14.0561 -14.0561 -11.2862 -11.2862 -11.1688 -11.1688 -11.1115 -11.1115 -11.0953 -11.0953 -11.0726 -11.0726 -11.0646 -11.0646 -8.5723 -8.5723 -7.1418 -7.1418 -2.6396 -2.6396 -2.2491 -2.2491 -0.2267 -0.2267 1.0378 1.0378 4.2776 4.2776 5.3700 5.3700 5.6452 5.6452 5.9023 5.9023 6.1763 6.1763 6.9346 6.9346 7.2635 7.2635 7.3645 7.3645 7.4561 7.4561 7.7412 7.7412 8.1114 8.1114 8.2945 8.2945 8.4306 8.4306 8.7716 8.7716 8.9039 8.9039 9.0034 9.0034 9.1782 9.1782 9.2708 9.2708 9.8764 9.8764 9.9595 9.9595 10.1201 10.1201 10.7425 10.7425 12.1162 12.1162 12.9218 12.9218 13.6306 13.6306 14.0600 14.0600 14.3134 14.3134 14.9468 14.9468 15.6214 15.6214 16.0944 16.0944 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 ( 5021 PWs) bands (ev): -14.1026 -14.1026 -14.0834 -14.0834 -14.0635 -14.0635 -14.0581 -14.0581 -11.2747 -11.2747 -11.2109 -11.2109 -11.1065 -11.1065 -11.1012 -11.1012 -11.0627 -11.0627 -11.0586 -11.0586 -8.0659 -8.0659 -7.5466 -7.5466 -2.2429 -2.2429 -2.1541 -2.1541 -0.2103 -0.2103 0.2914 0.2914 4.3704 4.3704 4.7598 4.7598 5.7575 5.7575 5.9202 5.9202 6.4293 6.4293 6.5775 6.5775 7.3008 7.3008 7.4344 7.4344 7.5606 7.5606 7.6038 7.6038 7.9473 7.9473 8.1831 8.1831 8.5633 8.5633 8.6930 8.6930 8.8117 8.8117 8.8551 8.8551 9.0559 9.0559 9.1272 9.1272 9.9084 9.9084 9.9306 9.9306 10.1587 10.1587 10.3708 10.3708 12.4546 12.4546 13.0070 13.0070 13.8036 13.8036 14.0750 14.0750 14.3390 14.3390 14.8773 14.8773 15.7782 15.7782 16.0796 16.0796 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 0.1466 ( 5029 PWs) bands (ev): -14.1026 -14.1026 -14.0834 -14.0834 -14.0635 -14.0635 -14.0581 -14.0581 -11.2747 -11.2747 -11.2110 -11.2110 -11.1065 -11.1065 -11.1012 -11.1012 -11.0627 -11.0627 -11.0585 -11.0585 -8.0658 -8.0658 -7.5466 -7.5466 -2.2747 -2.2747 -2.1264 -2.1264 -0.1911 -0.1911 0.2743 0.2743 4.4772 4.4772 4.9208 4.9208 5.4394 5.4394 5.7351 5.7351 6.3979 6.3979 6.8631 6.8631 7.1827 7.1827 7.3540 7.3540 7.5309 7.5309 7.6160 7.6160 8.1041 8.1041 8.1856 8.1856 8.5731 8.5731 8.6662 8.6662 8.8131 8.8131 8.8425 8.8425 9.0566 9.0566 9.1316 9.1316 9.9651 9.9651 10.0119 10.0119 10.2180 10.2180 10.4606 10.4606 12.1635 12.1635 12.6994 12.6994 13.8300 13.8300 14.0782 14.0782 14.6270 14.6270 15.1292 15.1292 15.8244 15.8244 16.1355 16.1355 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 ( 5024 PWs) bands (ev): -14.1112 -14.1112 -14.0845 -14.0845 -14.0616 -14.0616 -14.0491 -14.0491 -11.2952 -11.2952 -11.2018 -11.2018 -11.0987 -11.0987 -11.0808 -11.0808 -11.0687 -11.0687 -11.0638 -11.0638 -8.2687 -8.2687 -7.2454 -7.2454 -2.3131 -2.3131 -2.1612 -2.1612 -0.4164 -0.4164 0.5875 0.5875 4.1424 4.1424 5.2348 5.2348 5.4244 5.4244 5.7605 5.7605 6.3811 6.3811 6.8543 6.8543 6.9801 6.9801 7.5121 7.5121 7.5261 7.5261 7.6115 7.6115 8.1230 8.1230 8.1907 8.1907 8.4348 8.4348 8.6901 8.6901 8.7284 8.7284 8.9604 8.9604 9.1050 9.1050 9.2130 9.2130 9.6828 9.6828 9.8343 9.8343 10.0627 10.0627 10.2019 10.2019 12.1016 12.1016 12.7749 12.7749 13.7200 13.7200 13.9062 13.9062 14.5271 14.5271 15.2640 15.2640 15.4746 15.4746 16.1415 16.1415 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 0.1466 ( 5042 PWs) bands (ev): -14.1112 -14.1112 -14.0845 -14.0845 -14.0616 -14.0616 -14.0491 -14.0491 -11.2952 -11.2952 -11.2018 -11.2018 -11.0987 -11.0987 -11.0808 -11.0808 -11.0687 -11.0687 -11.0638 -11.0638 -8.2685 -8.2685 -7.2454 -7.2454 -2.3739 -2.3739 -2.0968 -2.0968 -0.4077 -0.4077 0.5733 0.5733 4.1611 4.1611 5.2535 5.2535 5.4235 5.4235 5.8271 5.8271 6.1606 6.1606 6.9032 6.9032 7.0805 7.0805 7.3384 7.3384 7.4589 7.4589 7.7974 7.7974 8.1326 8.1326 8.1878 8.1878 8.4839 8.4839 8.6698 8.6698 8.7451 8.7451 8.9842 8.9842 9.1064 9.1064 9.2126 9.2126 9.5569 9.5569 9.8743 9.8743 9.9598 9.9598 10.4381 10.4381 11.7091 11.7091 13.0799 13.0799 13.5917 13.5917 14.0020 14.0020 14.6756 14.6756 15.1005 15.1005 15.5526 15.5526 16.2044 16.2044 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 ( 5045 PWs) bands (ev): -14.1102 -14.1102 -14.0926 -14.0926 -14.0558 -14.0558 -14.0477 -14.0477 -11.2920 -11.2920 -11.2330 -11.2330 -11.0946 -11.0946 -11.0771 -11.0771 -11.0633 -11.0633 -11.0545 -11.0545 -7.8658 -7.8658 -7.4893 -7.4893 -2.0764 -2.0764 -2.0002 -2.0002 -0.4137 -0.4137 -0.0153 -0.0153 4.1933 4.1933 4.6705 4.6705 5.4703 5.4703 5.6048 5.6048 6.8632 6.8632 6.9218 6.9218 7.1853 7.1853 7.3043 7.3043 7.5481 7.5481 7.6080 7.6080 7.8149 7.8149 8.0442 8.0442 8.5386 8.5386 8.5606 8.5606 8.6470 8.6470 8.7827 8.7827 9.0831 9.0831 9.2094 9.2094 9.5100 9.5100 9.5928 9.5928 9.8586 9.8586 9.9338 9.9338 12.2200 12.2200 12.7091 12.7091 13.6045 13.6045 13.8134 13.8134 14.7520 14.7520 15.0288 15.0288 15.7059 15.7059 16.3300 16.3300 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 0.1466 ( 5032 PWs) bands (ev): -14.1102 -14.1102 -14.0926 -14.0926 -14.0558 -14.0558 -14.0477 -14.0477 -11.2920 -11.2920 -11.2330 -11.2330 -11.0946 -11.0946 -11.0771 -11.0771 -11.0633 -11.0633 -11.0546 -11.0546 -7.8657 -7.8657 -7.4893 -7.4893 -2.0888 -2.0888 -1.9893 -1.9893 -0.4084 -0.4084 -0.0255 -0.0255 4.2378 4.2378 4.7013 4.7013 5.5297 5.5297 5.7969 5.7969 6.4042 6.4042 6.7226 6.7226 7.0761 7.0761 7.2565 7.2565 7.6701 7.6701 7.7400 7.7400 7.8929 7.8929 8.0579 8.0579 8.5014 8.5014 8.5610 8.5610 8.7007 8.7007 8.8312 8.8312 9.0895 9.0895 9.2029 9.2029 9.4337 9.4337 9.6158 9.6158 10.0165 10.0165 10.1423 10.1423 11.8389 11.8389 12.6269 12.6269 13.6564 13.6564 14.1617 14.1617 14.6063 14.6063 15.0325 15.0325 15.7705 15.7705 16.4547 16.4547 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 ( 5090 PWs) bands (ev): -14.1105 -14.1105 -14.1014 -14.1014 -14.0494 -14.0494 -14.0443 -14.0443 -11.2903 -11.2903 -11.2610 -11.2610 -11.0868 -11.0868 -11.0761 -11.0761 -11.0506 -11.0506 -11.0482 -11.0482 -7.6388 -7.6388 -7.4985 -7.4985 -1.9174 -1.9174 -1.8833 -1.8833 -0.5322 -0.5322 -0.3735 -0.3735 4.4244 4.4244 4.8257 4.8257 5.1269 5.1269 5.3893 5.3893 6.1870 6.1870 6.4209 6.4209 7.3189 7.3189 7.4557 7.4557 7.5761 7.5761 7.7023 7.7023 8.0773 8.0773 8.3582 8.3582 8.3655 8.3655 8.3875 8.3875 8.8028 8.8028 8.8900 8.8900 9.0783 9.0783 9.2099 9.2099 9.3101 9.3101 9.3816 9.3816 9.7317 9.7317 9.7787 9.7787 11.7167 11.7167 11.9704 11.9704 13.4810 13.4810 13.6611 13.6611 14.9439 14.9439 15.3448 15.3448 15.8257 15.8257 16.5740 16.5742 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 0.1466 ( 5048 PWs) bands (ev): -14.1106 -14.1106 -14.1014 -14.1014 -14.0494 -14.0494 -14.0443 -14.0443 -11.2903 -11.2903 -11.2610 -11.2610 -11.0868 -11.0868 -11.0760 -11.0760 -11.0506 -11.0506 -11.0482 -11.0482 -7.6388 -7.6388 -7.4985 -7.4985 -1.9161 -1.9161 -1.8826 -1.8826 -0.5350 -0.5350 -0.3791 -0.3791 4.3381 4.3381 4.6202 4.6202 5.4762 5.4762 5.9251 5.9251 6.2016 6.2016 6.3762 6.3762 6.8927 6.8927 6.9583 6.9583 7.5764 7.5764 7.6553 7.6553 8.1731 8.1731 8.3646 8.3646 8.4031 8.4031 8.4248 8.4248 8.7419 8.7419 8.8539 8.8539 9.0363 9.0363 9.2039 9.2039 9.2460 9.2460 9.2947 9.2947 9.9065 9.9065 9.9631 9.9631 11.9504 11.9504 12.3307 12.3307 13.6814 13.6814 13.8569 13.8569 14.2135 14.2135 14.7697 14.7697 16.0174 16.0174 16.7009 16.7009 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 11.0091 ev ! total energy = -661.53851539 Ry Harris-Foulkes estimate = -661.53851540 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.17317881 Ry hartree contribution = 168.70935090 Ry xc contribution = -181.81318578 Ry ewald contribution = -446.26150170 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CuBiSeO.save init_run : 1.90s CPU 2.01s WALL ( 1 calls) electrons : 60.17s CPU 62.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.36s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 49.20s CPU 49.86s WALL ( 13 calls) sum_band : 8.93s CPU 9.86s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.11s CPU 0.11s WALL ( 14 calls) newd : 1.92s CPU 2.95s WALL ( 14 calls) mix_rho : 0.06s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 540 calls) cegterg : 47.27s CPU 47.80s WALL ( 260 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.33s WALL ( 260 calls) addusdens : 1.28s CPU 2.13s WALL ( 13 calls) Called by *egterg: h_psi : 27.66s CPU 28.12s WALL ( 980 calls) s_psi : 3.86s CPU 3.79s WALL ( 980 calls) g_psi : 0.05s CPU 0.06s WALL ( 700 calls) cdiaghg : 11.19s CPU 11.37s WALL ( 960 calls) cegterg:over : 1.86s CPU 1.88s WALL ( 700 calls) cegterg:upda : 1.29s CPU 1.33s WALL ( 700 calls) cegterg:last : 0.68s CPU 0.60s WALL ( 260 calls) cdiaghg:chol : 0.61s CPU 0.67s WALL ( 960 calls) cdiaghg:inve : 0.52s CPU 0.50s WALL ( 960 calls) cdiaghg:para : 0.79s CPU 0.83s WALL ( 1920 calls) Called by h_psi: h_psi:vloc : 22.76s CPU 23.12s WALL ( 980 calls) h_psi:vnl : 4.80s CPU 4.91s WALL ( 980 calls) add_vuspsi : 2.53s CPU 2.59s WALL ( 980 calls) General routines calbec : 3.16s CPU 3.25s WALL ( 1240 calls) fft : 0.31s CPU 0.31s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 24.74s CPU 25.17s WALL ( 284888 calls) interpolate : 0.08s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 8.44s CPU 8.87s WALL ( 285414 calls) PWSCF : 1m 6.31s CPU 1m10.64s WALL This run was terminated on: 14:25:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=