Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 7:11 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 37 22 6 2607 1142 178 Max 38 23 7 2618 1166 189 Sum 1361 793 233 94047 41559 6539 bravais-lattice index = 14 lattice parameter (alat) = 7.2754 a.u. unit-cell volume = 954.2592 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 7.275445 celldm(2)= 1.000000 celldm(3)= 2.477922 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 2.477922 ) 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 0.403564 ) 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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 PseudoPot. # 4 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Cu 11.00 63.54600 Cu( 1.00) Ba 10.00 137.32700 Ba( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 0.1345213), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1345213), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1345213), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1345213), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1345213), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1345213), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1345213), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1345213), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1345213), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1345213), 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: 94047 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 41559 G-vectors FFT dimensions: ( 32, 32, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 304, 88) NL pseudopotentials 0.48 Mb ( 152, 208) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2618) G-vector shells 0.01 Mb ( 1284) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 304, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.56 Mb ( 208, 2, 88) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.96370, renormalised to 74.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 64.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 total cpu time spent up to now is 10.9 secs total energy = -522.53170084 Ry Harris-Foulkes estimate = -527.87731302 Ry estimated scf accuracy < 6.41293768 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-03, avg # of iterations = 4.1 total cpu time spent up to now is 16.6 secs total energy = -523.75986599 Ry Harris-Foulkes estimate = -534.15231686 Ry estimated scf accuracy < 28.45486403 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-03, avg # of iterations = 4.0 total cpu time spent up to now is 21.9 secs total energy = -524.40009831 Ry Harris-Foulkes estimate = -529.45822337 Ry estimated scf accuracy < 31.84221310 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-03, avg # of iterations = 3.1 total cpu time spent up to now is 25.7 secs total energy = -527.05381333 Ry Harris-Foulkes estimate = -527.34915425 Ry estimated scf accuracy < 3.36108616 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 1.2 total cpu time spent up to now is 28.7 secs total energy = -527.17312691 Ry Harris-Foulkes estimate = -527.16392507 Ry estimated scf accuracy < 2.07776457 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 1.1 total cpu time spent up to now is 31.7 secs total energy = -527.19501016 Ry Harris-Foulkes estimate = -527.19487222 Ry estimated scf accuracy < 2.17356053 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 1.0 total cpu time spent up to now is 34.7 secs total energy = -527.20209308 Ry Harris-Foulkes estimate = -527.20859085 Ry estimated scf accuracy < 2.21956923 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 1.0 total cpu time spent up to now is 37.7 secs total energy = -527.00026051 Ry Harris-Foulkes estimate = -527.20887646 Ry estimated scf accuracy < 2.17208207 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 1.4 total cpu time spent up to now is 40.8 secs total energy = -526.97729527 Ry Harris-Foulkes estimate = -527.05886119 Ry estimated scf accuracy < 0.70011039 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 2.2 total cpu time spent up to now is 44.1 secs total energy = -527.01805834 Ry Harris-Foulkes estimate = -527.04514153 Ry estimated scf accuracy < 0.31291368 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 47.4 secs total energy = -526.99102689 Ry Harris-Foulkes estimate = -527.02802900 Ry estimated scf accuracy < 0.22230370 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 1.1 total cpu time spent up to now is 50.4 secs total energy = -527.00803971 Ry Harris-Foulkes estimate = -527.00613801 Ry estimated scf accuracy < 0.07040482 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 4.3 total cpu time spent up to now is 54.3 secs total energy = -526.99484493 Ry Harris-Foulkes estimate = -527.01611136 Ry estimated scf accuracy < 0.11607387 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 2.0 total cpu time spent up to now is 57.6 secs total energy = -527.00361969 Ry Harris-Foulkes estimate = -527.00451104 Ry estimated scf accuracy < 0.08775731 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 60.6 secs total energy = -527.00785491 Ry Harris-Foulkes estimate = -527.00481853 Ry estimated scf accuracy < 0.07127510 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 63.6 secs total energy = -526.98455122 Ry Harris-Foulkes estimate = -527.00865331 Ry estimated scf accuracy < 0.09528516 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 3.3 total cpu time spent up to now is 67.4 secs total energy = -526.99225099 Ry Harris-Foulkes estimate = -526.99782964 Ry estimated scf accuracy < 0.01977860 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 4.6 total cpu time spent up to now is 71.8 secs total energy = -526.99504731 Ry Harris-Foulkes estimate = -526.99637709 Ry estimated scf accuracy < 0.01005865 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 2.0 total cpu time spent up to now is 75.1 secs total energy = -526.99567287 Ry Harris-Foulkes estimate = -526.99582893 Ry estimated scf accuracy < 0.00240627 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 5.2 total cpu time spent up to now is 79.4 secs total energy = -526.99536899 Ry Harris-Foulkes estimate = -526.99578323 Ry estimated scf accuracy < 0.00209433 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 2.8 total cpu time spent up to now is 82.9 secs total energy = -526.99540799 Ry Harris-Foulkes estimate = -526.99551744 Ry estimated scf accuracy < 0.00024999 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 3.5 total cpu time spent up to now is 87.7 secs total energy = -526.99547455 Ry Harris-Foulkes estimate = -526.99555449 Ry estimated scf accuracy < 0.00031436 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 2.9 total cpu time spent up to now is 91.2 secs total energy = -526.99550614 Ry Harris-Foulkes estimate = -526.99551120 Ry estimated scf accuracy < 0.00002690 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-08, avg # of iterations = 3.5 total cpu time spent up to now is 95.5 secs total energy = -526.99551160 Ry Harris-Foulkes estimate = -526.99551407 Ry estimated scf accuracy < 0.00000888 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.9 total cpu time spent up to now is 98.8 secs total energy = -526.99551214 Ry Harris-Foulkes estimate = -526.99551240 Ry estimated scf accuracy < 0.00000132 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 3.9 total cpu time spent up to now is 103.6 secs total energy = -526.99551262 Ry Harris-Foulkes estimate = -526.99551287 Ry estimated scf accuracy < 0.00000074 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 1.1 total cpu time spent up to now is 106.6 secs total energy = -526.99551264 Ry Harris-Foulkes estimate = -526.99551268 Ry estimated scf accuracy < 0.00000012 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 4.0 total cpu time spent up to now is 111.7 secs total energy = -526.99551271 Ry Harris-Foulkes estimate = -526.99551273 Ry estimated scf accuracy < 0.00000009 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 1.0 total cpu time spent up to now is 114.7 secs total energy = -526.99551271 Ry Harris-Foulkes estimate = -526.99551272 Ry estimated scf accuracy < 0.00000008 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.0 total cpu time spent up to now is 117.7 secs total energy = -526.99551271 Ry Harris-Foulkes estimate = -526.99551272 Ry estimated scf accuracy < 0.00000005 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-11, avg # of iterations = 1.0 total cpu time spent up to now is 120.7 secs total energy = -526.99551271 Ry Harris-Foulkes estimate = -526.99551272 Ry estimated scf accuracy < 0.00000002 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 124.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5159 PWs) bands (ev): -16.0820 -16.0820 -15.9185 -15.9185 -9.1621 -9.1621 -7.8185 -7.8185 -7.3821 -7.3821 -7.2946 -7.2946 -7.2901 -7.2901 -2.7326 -2.7326 -2.7244 -2.7244 -2.5641 -2.5641 -2.2694 -2.2694 -0.7452 -0.7452 -0.6485 -0.6485 -0.6185 -0.6185 -0.6050 -0.6050 -0.4965 -0.4965 -0.2971 -0.2971 -0.2497 -0.2497 3.7793 3.7793 4.7374 4.7374 4.8871 4.8871 4.9686 4.9686 5.1235 5.1235 5.1312 5.1312 5.3766 5.3766 5.9120 5.9120 6.2371 6.2371 6.7323 6.7323 6.8686 6.8686 7.0144 7.0144 7.0909 7.0909 7.3250 7.3250 7.3589 7.3589 8.0983 8.0983 8.3373 8.3373 8.4608 8.4608 8.4688 8.4688 8.5809 8.5809 8.6002 8.6002 13.0334 13.0334 13.3183 13.3183 14.4182 14.4182 14.6195 14.6195 15.9141 15.9141 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 0.9968 0.9968 0.9869 0.9869 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 0.1345 ( 5160 PWs) bands (ev): -16.0808 -16.0808 -15.9199 -15.9199 -9.1584 -9.1584 -7.8185 -7.8185 -7.3593 -7.3593 -7.3133 -7.3133 -7.3021 -7.3021 -2.7543 -2.7543 -2.7244 -2.7244 -2.4986 -2.4986 -2.3092 -2.3092 -0.7609 -0.7609 -0.6993 -0.6993 -0.5653 -0.5653 -0.5057 -0.5057 -0.4624 -0.4624 -0.3344 -0.3344 -0.3324 -0.3324 3.9804 3.9804 4.5332 4.5332 4.7566 4.7566 4.8906 4.8906 5.0422 5.0422 5.1309 5.1309 5.3765 5.3765 6.2104 6.2104 6.2371 6.2371 6.7324 6.7324 6.9518 6.9518 7.1031 7.1031 7.1266 7.1266 7.2917 7.2917 7.3190 7.3190 8.1286 8.1286 8.3275 8.3275 8.4230 8.4230 8.4619 8.4619 8.4679 8.4679 8.5860 8.5860 12.8316 12.8316 13.3416 13.3416 14.3663 14.3663 14.8377 14.8377 15.7186 15.7186 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 0.9953 0.9953 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 ( 5180 PWs) bands (ev): -16.0494 -16.0494 -15.8935 -15.8935 -9.1208 -9.1208 -7.8863 -7.8863 -7.4089 -7.4089 -7.3710 -7.3710 -7.2808 -7.2808 -2.7396 -2.7396 -2.7251 -2.7251 -2.5140 -2.5140 -2.2791 -2.2791 -0.7147 -0.7147 -0.6552 -0.6552 -0.5999 -0.5999 -0.5503 -0.5503 -0.4978 -0.4978 -0.3145 -0.3145 -0.2417 -0.2417 3.6179 3.6179 4.2113 4.2113 4.7826 4.7826 4.8295 4.8295 4.9542 4.9542 5.0753 5.0753 5.2904 5.2904 5.8783 5.8783 6.4990 6.4990 6.9453 6.9453 7.0029 7.0029 7.1435 7.1435 7.2409 7.2409 7.3936 7.3936 7.5372 7.5372 7.9023 7.9023 8.0780 8.0780 8.2218 8.2218 8.3788 8.3788 8.5417 8.5417 9.1331 9.1331 12.9296 12.9296 13.6933 13.6933 14.5333 14.5333 14.7191 14.7191 15.4295 15.4295 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 0.9998 0.9998 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 0.1345 ( 5164 PWs) bands (ev): -16.0483 -16.0483 -15.8947 -15.8947 -9.1175 -9.1175 -7.8858 -7.8858 -7.3920 -7.3920 -7.3758 -7.3758 -7.3002 -7.3002 -2.7501 -2.7501 -2.7244 -2.7244 -2.4727 -2.4727 -2.3072 -2.3072 -0.7165 -0.7165 -0.6609 -0.6609 -0.5953 -0.5953 -0.5341 -0.5341 -0.4415 -0.4415 -0.3509 -0.3509 -0.2717 -0.2717 3.8279 3.8279 4.2094 4.2094 4.4184 4.4184 4.7866 4.7866 4.8738 4.8738 5.0601 5.0601 5.2909 5.2909 6.2006 6.2006 6.4618 6.4618 6.9444 6.9444 7.1003 7.1003 7.1847 7.1847 7.3311 7.3311 7.3568 7.3568 7.4187 7.4187 7.9834 7.9834 8.1035 8.1035 8.2211 8.2211 8.3824 8.3824 8.5470 8.5470 8.9124 8.9124 12.8581 12.8581 13.7563 13.7563 14.3081 14.3081 15.0700 15.0700 15.4733 15.4733 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 0.9997 0.9997 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 ( 5170 PWs) bands (ev): -15.9740 -15.9740 -15.8359 -15.8359 -9.0331 -9.0331 -8.0807 -8.0807 -7.5458 -7.5458 -7.4368 -7.4368 -7.2277 -7.2277 -2.7560 -2.7560 -2.7267 -2.7267 -2.4107 -2.4107 -2.2914 -2.2914 -0.6884 -0.6884 -0.6299 -0.6299 -0.5902 -0.5902 -0.5087 -0.5087 -0.4301 -0.4301 -0.3240 -0.3240 -0.2014 -0.2014 3.1810 3.1810 3.5146 3.5146 4.4374 4.4374 4.6997 4.6997 4.7609 4.7609 4.9536 4.9536 5.0817 5.0817 5.7191 5.7191 6.7962 6.7962 7.1838 7.1838 7.2150 7.2150 7.3379 7.3379 7.3853 7.3853 7.5672 7.5672 7.5875 7.5875 7.7176 7.7176 7.8741 7.8741 8.0974 8.0974 8.3475 8.3475 8.6006 8.6006 9.8810 9.8810 12.5641 12.5641 13.3170 13.3170 15.0762 15.0762 15.1672 15.1672 15.7987 15.7987 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 0.9865 0.9865 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 0.1345 ( 5187 PWs) bands (ev): -15.9730 -15.9730 -15.8371 -15.8371 -9.0308 -9.0308 -8.0779 -8.0779 -7.5540 -7.5540 -7.4258 -7.4258 -7.2383 -7.2383 -2.7581 -2.7581 -2.7261 -2.7261 -2.4098 -2.4098 -2.2881 -2.2881 -0.7064 -0.7064 -0.6189 -0.6189 -0.5760 -0.5760 -0.5283 -0.5283 -0.4121 -0.4121 -0.3283 -0.3283 -0.1924 -0.1924 3.2784 3.2784 3.5659 3.5659 4.2578 4.2578 4.4639 4.4639 4.7359 4.7359 4.9420 4.9420 5.0826 5.0826 6.1145 6.1145 6.6583 6.6583 7.1315 7.1315 7.2796 7.2796 7.3834 7.3834 7.4978 7.4978 7.5133 7.5133 7.5673 7.5673 7.7073 7.7073 7.8724 7.8724 8.1010 8.1010 8.4318 8.4318 8.6975 8.6975 9.5439 9.5439 12.6384 12.6384 13.3993 13.3993 14.8534 14.8534 15.3795 15.3795 15.8189 15.8189 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 0.0556 0.0556 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 ( 5190 PWs) bands (ev): -15.9112 -15.9112 -15.7885 -15.7885 -8.9780 -8.9780 -8.2376 -8.2376 -7.6858 -7.6858 -7.4380 -7.4380 -7.1780 -7.1780 -2.7705 -2.7705 -2.7285 -2.7285 -2.3544 -2.3544 -2.2733 -2.2733 -0.6947 -0.6947 -0.6262 -0.6262 -0.5990 -0.5990 -0.5077 -0.5077 -0.3394 -0.3394 -0.2457 -0.2457 -0.1897 -0.1897 2.7307 2.7307 3.2529 3.2529 4.1631 4.1631 4.6207 4.6207 4.7095 4.7095 4.8462 4.8462 4.8784 4.8784 5.5556 5.5556 6.8796 6.8796 7.1007 7.1007 7.2520 7.2520 7.3126 7.3126 7.5050 7.5050 7.5932 7.5932 7.6295 7.6295 7.7332 7.7332 7.8948 7.8948 7.9124 7.9124 8.5490 8.5490 9.2419 9.2419 10.4188 10.4188 11.5918 11.5918 12.8769 12.8769 15.7696 15.7696 16.0245 16.0245 16.0453 16.0453 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 0.9997 0.9997 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 0.1345 ( 5197 PWs) bands (ev): -15.9102 -15.9102 -15.7896 -15.7896 -8.9767 -8.9767 -8.2331 -8.2331 -7.6939 -7.6939 -7.4309 -7.4309 -7.1847 -7.1847 -2.7736 -2.7736 -2.7301 -2.7301 -2.3721 -2.3721 -2.2486 -2.2486 -0.7693 -0.7693 -0.6016 -0.6016 -0.5455 -0.5455 -0.4977 -0.4977 -0.3518 -0.3518 -0.2416 -0.2416 -0.1783 -0.1783 2.7640 2.7640 3.3058 3.3058 4.1359 4.1359 4.2557 4.2557 4.6966 4.6966 4.8377 4.8377 4.8770 4.8770 6.0164 6.0164 6.8487 6.8487 6.9379 6.9379 7.2093 7.2093 7.2470 7.2470 7.5237 7.5237 7.6123 7.6123 7.7472 7.7472 7.8389 7.8389 7.8875 7.8875 7.9560 7.9560 8.5145 8.5145 9.3923 9.3923 9.9926 9.9926 11.6500 11.6500 12.9560 12.9560 15.7181 15.7181 15.8384 15.8384 16.2118 16.2118 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 0.0000 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 ( 5173 PWs) bands (ev): -16.0183 -16.0183 -15.8695 -15.8695 -9.0765 -9.0765 -7.9324 -7.9324 -7.4474 -7.4474 -7.4209 -7.4209 -7.2649 -7.2649 -2.7503 -2.7503 -2.7164 -2.7164 -2.5012 -2.5012 -2.3188 -2.3188 -0.7462 -0.7462 -0.7198 -0.7198 -0.5683 -0.5683 -0.5459 -0.5459 -0.4689 -0.4689 -0.3475 -0.3475 -0.1742 -0.1742 3.5332 3.5332 4.1514 4.1514 4.2587 4.2587 4.7280 4.7280 4.8987 4.8987 4.9998 4.9998 5.1392 5.1392 5.9015 5.9015 6.6964 6.6964 6.9566 6.9566 7.1056 7.1056 7.1355 7.1355 7.2923 7.2923 7.5625 7.5625 7.6381 7.6381 7.7366 7.7366 8.0257 8.0257 8.3691 8.3691 8.4508 8.4508 8.7577 8.7577 9.2894 9.2894 12.8754 12.8754 14.0346 14.0346 14.5518 14.5518 14.5994 14.5994 15.3424 15.3424 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 0.0007 0.0007 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 0.1345 ( 5179 PWs) bands (ev): -16.0172 -16.0172 -15.8708 -15.8708 -9.0735 -9.0735 -7.9325 -7.9325 -7.4370 -7.4370 -7.4220 -7.4220 -7.2803 -7.2803 -2.7538 -2.7538 -2.7176 -2.7176 -2.4836 -2.4836 -2.3287 -2.3287 -0.7450 -0.7450 -0.7132 -0.7132 -0.5901 -0.5901 -0.5384 -0.5384 -0.4373 -0.4373 -0.3509 -0.3509 -0.1898 -0.1898 3.7488 3.7488 4.1478 4.1478 4.2590 4.2590 4.3817 4.3817 4.7427 4.7427 4.9717 4.9717 5.1333 5.1333 6.2710 6.2710 6.7414 6.7414 6.9078 6.9078 7.0688 7.0688 7.1198 7.1198 7.4611 7.4611 7.5521 7.5521 7.6113 7.6113 7.6872 7.6872 8.0869 8.0869 8.4109 8.4109 8.4960 8.4960 8.7601 8.7601 9.0030 9.0030 12.8750 12.8750 14.1082 14.1082 14.3302 14.3302 14.8575 14.8575 15.4581 15.4581 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 0.0006 0.0006 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 ( 5193 PWs) bands (ev): -15.9464 -15.9464 -15.8147 -15.8147 -8.9758 -8.9758 -8.0945 -8.0945 -7.5422 -7.5422 -7.4709 -7.4709 -7.2220 -7.2220 -2.7620 -2.7620 -2.7095 -2.7095 -2.5020 -2.5020 -2.3435 -2.3435 -0.8562 -0.8562 -0.6858 -0.6858 -0.5698 -0.5698 -0.5143 -0.5143 -0.4774 -0.4774 -0.3622 -0.3622 -0.1547 -0.1547 3.1853 3.1853 3.5225 3.5225 4.1892 4.1892 4.4712 4.4712 4.7594 4.7594 4.8884 4.8884 4.9216 4.9216 5.8344 5.8344 6.9193 6.9193 7.1148 7.1148 7.1721 7.1721 7.3260 7.3260 7.4449 7.4449 7.5533 7.5533 7.6264 7.6264 7.6648 7.6648 8.1088 8.1088 8.5366 8.5366 8.5962 8.5962 8.8241 8.8241 9.9094 9.9094 12.5966 12.5966 13.4270 13.4270 14.8140 14.8140 14.9820 14.9820 15.6521 15.6521 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 0.9999 0.9999 0.9901 0.9901 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 0.1345 ( 5191 PWs) bands (ev): -15.9453 -15.9453 -15.8158 -15.8158 -8.9735 -8.9735 -8.0931 -8.0931 -7.5504 -7.5504 -7.4593 -7.4593 -7.2312 -7.2312 -2.7648 -2.7648 -2.7091 -2.7091 -2.5195 -2.5195 -2.3218 -2.3218 -0.8799 -0.8799 -0.6679 -0.6679 -0.5726 -0.5726 -0.5249 -0.5249 -0.4560 -0.4560 -0.3517 -0.3517 -0.1545 -0.1545 3.2568 3.2568 3.6226 3.6226 4.1860 4.1860 4.2847 4.2847 4.4870 4.4870 4.8657 4.8657 4.9082 4.9082 6.2553 6.2553 6.9215 6.9215 6.9824 6.9824 7.1616 7.1616 7.3489 7.3489 7.4047 7.4047 7.5992 7.5992 7.6378 7.6378 7.8085 7.8085 8.0801 8.0801 8.4825 8.4825 8.6695 8.6695 8.9165 8.9165 9.5682 9.5682 12.6786 12.6786 13.4935 13.4935 14.7271 14.7271 15.0883 15.0883 15.8422 15.8422 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 0.3158 0.3158 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 ( 5201 PWs) bands (ev): -15.8866 -15.8866 -15.7695 -15.7695 -8.8965 -8.8965 -8.2525 -8.2525 -7.6426 -7.6426 -7.4550 -7.4550 -7.1856 -7.1856 -2.7669 -2.7669 -2.7073 -2.7073 -2.5313 -2.5313 -2.3083 -2.3083 -0.8817 -0.8817 -0.6614 -0.6614 -0.5674 -0.5674 -0.5313 -0.5313 -0.4778 -0.4778 -0.3523 -0.3523 -0.2406 -0.2406 2.7062 2.7062 3.3572 3.3572 4.2010 4.2010 4.3300 4.3300 4.6377 4.6377 4.7280 4.7280 4.8312 4.8312 5.7243 5.7243 7.0308 7.0308 7.2085 7.2085 7.3345 7.3345 7.4143 7.4143 7.4379 7.4379 7.5971 7.5971 7.7896 7.7896 7.8622 7.8622 7.9381 7.9381 8.4697 8.4697 8.5157 8.5157 9.0558 9.0558 10.3994 10.3994 11.9646 11.9646 13.0433 13.0433 14.8239 14.8239 15.5791 15.5791 16.2032 16.2032 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 0.0000 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 0.1345 ( 5195 PWs) bands (ev): -15.8856 -15.8856 -15.7706 -15.7706 -8.8952 -8.8952 -8.2491 -8.2491 -7.6507 -7.6507 -7.4477 -7.4477 -7.1906 -7.1906 -2.7773 -2.7773 -2.7102 -2.7102 -2.5390 -2.5390 -2.2865 -2.2865 -0.9291 -0.9291 -0.6201 -0.6201 -0.5709 -0.5709 -0.5078 -0.5078 -0.4783 -0.4783 -0.3518 -0.3518 -0.2352 -0.2352 2.7267 2.7267 3.4465 3.4465 4.1603 4.1603 4.2729 4.2729 4.3715 4.3715 4.6532 4.6532 4.8365 4.8365 6.1702 6.1702 7.0521 7.0521 7.0764 7.0764 7.2249 7.2249 7.3495 7.3495 7.4493 7.4493 7.7370 7.7370 7.7844 7.7844 7.9399 7.9399 8.0083 8.0083 8.4408 8.4408 8.4780 8.4780 9.2139 9.2139 10.0030 10.0030 12.0110 12.0110 13.1174 13.1174 14.9014 14.9014 15.7134 15.7134 16.3927 16.3927 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 0.0000 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 ( 5187 PWs) bands (ev): -15.8827 -15.8827 -15.7661 -15.7661 -8.8329 -8.8329 -8.1716 -8.1716 -7.5392 -7.5392 -7.5133 -7.5133 -7.2102 -7.2102 -2.7742 -2.7742 -2.7420 -2.7420 -2.6332 -2.6332 -2.4065 -2.4065 -1.1305 -1.1305 -0.7597 -0.7597 -0.6694 -0.6694 -0.5318 -0.5318 -0.4718 -0.4718 -0.4463 -0.4463 -0.2193 -0.2193 3.0001 3.0001 3.5041 3.5041 3.5767 3.5767 4.5263 4.5263 4.6774 4.6774 4.7815 4.7815 4.9163 4.9163 5.9807 5.9807 6.4533 6.4533 7.1396 7.1396 7.5105 7.5105 7.5544 7.5544 7.6548 7.6548 7.6740 7.6740 7.6782 7.6782 8.0775 8.0775 8.2673 8.2673 8.5010 8.5010 8.6078 8.6078 9.6305 9.6305 9.9711 9.9711 12.6601 12.6601 13.5621 13.5621 14.1139 14.1139 14.9573 14.9573 15.8531 15.8531 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 0.9772 0.9772 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 0.1345 ( 5201 PWs) bands (ev): -15.8816 -15.8816 -15.7673 -15.7673 -8.8308 -8.8308 -8.1716 -8.1716 -7.5470 -7.5470 -7.5028 -7.5028 -7.2157 -7.2157 -2.8007 -2.8007 -2.7228 -2.7228 -2.6543 -2.6543 -2.3789 -2.3789 -1.1548 -1.1548 -0.7823 -0.7823 -0.6279 -0.6279 -0.5461 -0.5461 -0.4720 -0.4720 -0.4083 -0.4083 -0.2162 -0.2162 3.0235 3.0235 3.5044 3.5044 3.7424 3.7424 4.3169 4.3169 4.5651 4.5651 4.6732 4.6732 4.8008 4.8008 6.4199 6.4199 6.4757 6.4757 7.1540 7.1540 7.2523 7.2523 7.5392 7.5392 7.6552 7.6552 7.6792 7.6792 7.9732 7.9732 8.0786 8.0786 8.1793 8.1793 8.5020 8.5020 8.8299 8.8299 9.5452 9.5452 9.6316 9.6316 12.7465 12.7465 13.6471 13.6471 14.0818 14.0818 15.0920 15.0920 16.1376 16.1376 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 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 ( 5216 PWs) bands (ev): -15.8300 -15.8300 -15.7264 -15.7264 -8.6869 -8.6869 -8.2960 -8.2960 -7.5406 -7.5406 -7.5141 -7.5141 -7.2024 -7.2024 -2.8796 -2.8796 -2.7598 -2.7598 -2.6226 -2.6226 -2.4355 -2.4355 -1.2328 -1.2328 -1.0456 -1.0456 -0.6327 -0.6327 -0.5513 -0.5513 -0.5323 -0.5323 -0.4089 -0.4089 -0.3434 -0.3434 2.5573 2.5573 3.4032 3.4032 3.6513 3.6513 4.5142 4.5142 4.5697 4.5697 4.7359 4.7359 4.9252 4.9252 6.0385 6.0385 6.4958 6.4958 7.4343 7.4343 7.6092 7.6092 7.7169 7.7169 7.8041 7.8041 7.8225 7.8225 8.0084 8.0084 8.0944 8.0944 8.1211 8.1211 8.1979 8.1979 8.4382 8.4382 9.7484 9.7484 10.3777 10.3777 12.6863 12.6863 13.5078 13.5078 14.0598 14.0598 15.2085 15.2085 16.1169 16.1169 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 0.0000 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 0.1345 ( 5210 PWs) bands (ev): -15.8290 -15.8290 -15.7275 -15.7275 -8.6858 -8.6858 -8.2948 -8.2948 -7.5489 -7.5489 -7.5064 -7.5064 -7.2038 -7.2038 -2.9108 -2.9108 -2.7442 -2.7442 -2.6344 -2.6344 -2.4101 -2.4101 -1.2613 -1.2613 -1.0559 -1.0559 -0.6356 -0.6356 -0.5578 -0.5578 -0.4883 -0.4883 -0.4015 -0.4015 -0.3179 -0.3179 2.5636 2.5636 3.4032 3.4032 3.8171 3.8171 4.3492 4.3492 4.4947 4.4947 4.5912 4.5912 4.7995 4.7995 6.4174 6.4174 6.5397 6.5397 7.2665 7.2665 7.5030 7.5030 7.7170 7.7170 7.8117 7.8117 7.9005 7.9005 8.0384 8.0384 8.0994 8.0994 8.2012 8.2012 8.4159 8.4159 8.4938 8.4938 9.5113 9.5113 10.1727 10.1727 12.7452 12.7452 13.5632 13.5632 14.1753 14.1753 15.1103 15.1103 16.0813 16.0813 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 0.0000 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 ( 5196 PWs) bands (ev): -15.7834 -15.7834 -15.6912 -15.6912 -8.4673 -8.4673 -8.3481 -8.3481 -7.6010 -7.6010 -7.4529 -7.4529 -7.2160 -7.2160 -3.1086 -3.1086 -2.7574 -2.7574 -2.5754 -2.5754 -2.5280 -2.5280 -1.4718 -1.4718 -1.3802 -1.3802 -0.8117 -0.8117 -0.5609 -0.5609 -0.5305 -0.5305 -0.4203 -0.4203 -0.3176 -0.3176 2.2588 2.2588 3.0949 3.0949 3.9171 3.9171 4.4445 4.4445 4.6678 4.6678 4.7134 4.7134 5.3486 5.3486 6.0466 6.0466 6.2757 6.2757 6.8866 6.8866 7.6423 7.6423 7.7896 7.7896 7.9221 7.9221 7.9995 7.9995 8.0796 8.0796 8.2015 8.2015 8.3878 8.3878 8.4296 8.4296 8.6461 8.6461 10.2357 10.2357 10.6449 10.6449 13.0668 13.0668 13.7053 13.7053 14.0418 14.0418 15.1430 15.1430 15.5762 15.5762 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 0.7202 0.7202 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 0.1345 ( 5210 PWs) bands (ev): -15.7823 -15.7823 -15.6923 -15.6923 -8.4667 -8.4667 -8.3481 -8.3481 -7.5941 -7.5941 -7.4609 -7.4609 -7.2144 -7.2144 -3.1257 -3.1257 -2.7524 -2.7524 -2.6111 -2.6111 -2.4815 -2.4815 -1.4838 -1.4838 -1.4160 -1.4160 -0.8301 -0.8301 -0.5587 -0.5587 -0.5112 -0.5112 -0.3400 -0.3400 -0.3169 -0.3169 2.2596 2.2596 3.0948 3.0948 4.0662 4.0662 4.4091 4.4091 4.6176 4.6176 4.6989 4.6989 4.8939 4.8939 6.0425 6.0425 6.4305 6.4305 7.2913 7.2913 7.3345 7.3345 7.9418 7.9418 7.9970 7.9970 8.0903 8.0903 8.1590 8.1590 8.2177 8.2177 8.3901 8.3901 8.4532 8.4532 8.6452 8.6452 9.8080 9.8080 10.6448 10.6448 13.1947 13.1947 13.8630 13.8630 14.1320 14.1320 14.6183 14.6183 15.1888 15.1888 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 0.7337 0.7337 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 8.6589 ev ! total energy = -526.99551271 Ry Harris-Foulkes estimate = -526.99551272 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -202.87944575 Ry hartree contribution = 161.25234680 Ry xc contribution = -154.75437116 Ry ewald contribution = -330.61376859 Ry smearing contrib. (-TS) = -0.00027402 Ry convergence has been achieved in 32 iterations Writing output data file Ba2TlCuO5.save init_run : 1.47s CPU 1.61s WALL ( 1 calls) electrons : 118.04s CPU 119.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.07s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 94.92s CPU 96.45s WALL ( 32 calls) sum_band : 18.56s CPU 18.79s WALL ( 32 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 33 calls) v_h : 0.01s CPU 0.01s WALL ( 33 calls) v_xc : 0.13s CPU 0.14s WALL ( 33 calls) newd : 4.30s CPU 4.38s WALL ( 33 calls) mix_rho : 0.13s CPU 0.13s WALL ( 32 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.48s WALL ( 1300 calls) cegterg : 90.06s CPU 91.30s WALL ( 640 calls) Called by sum_band: sum_band:bec : 3.54s CPU 3.47s WALL ( 640 calls) addusdens : 3.71s CPU 3.72s WALL ( 32 calls) Called by *egterg: h_psi : 47.82s CPU 48.78s WALL ( 2336 calls) s_psi : 7.48s CPU 7.41s WALL ( 2336 calls) g_psi : 0.16s CPU 0.13s WALL ( 1676 calls) cdiaghg : 23.87s CPU 24.15s WALL ( 2316 calls) cegterg:over : 3.77s CPU 3.84s WALL ( 1676 calls) cegterg:upda : 2.78s CPU 2.82s WALL ( 1676 calls) cegterg:last : 1.28s CPU 1.28s WALL ( 640 calls) cdiaghg:chol : 1.44s CPU 1.40s WALL ( 2316 calls) cdiaghg:inve : 0.92s CPU 0.91s WALL ( 2316 calls) cdiaghg:para : 1.60s CPU 1.69s WALL ( 4632 calls) Called by h_psi: h_psi:vloc : 36.40s CPU 37.15s WALL ( 2336 calls) h_psi:vnl : 11.16s CPU 11.32s WALL ( 2336 calls) add_vuspsi : 6.06s CPU 6.04s WALL ( 2336 calls) General routines calbec : 7.27s CPU 7.54s WALL ( 2976 calls) fft : 0.32s CPU 0.31s WALL ( 1007 calls) ffts : 0.05s CPU 0.04s WALL ( 260 calls) fftw : 40.89s CPU 41.54s WALL ( 626836 calls) interpolate : 0.12s CPU 0.13s WALL ( 260 calls) Parallel routines fft_scatter : 19.56s CPU 19.70s WALL ( 628103 calls) PWSCF : 2m 4.39s CPU 2m 7.55s WALL This run was terminated on: 14: 9:19 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=