Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 5: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 48 22 6 4990 1506 232 Max 49 23 7 5009 1533 247 Sum 1749 793 225 179951 54639 8527 bravais-lattice index = 14 lattice parameter (alat) = 7.2613 a.u. unit-cell volume = 1255.5064 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 5 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 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)= 7.261272 celldm(2)= 1.000000 celldm(3)= 3.279297 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 3.279297 ) 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 0.304943 ) 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 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 PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 PseudoPot. # 5 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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) Ba 10.00 137.32700 Ba( 1.00) Ca 10.00 40.07800 Ca( 1.00) Cu 11.00 63.54600 Cu( 1.00) Hg 12.00 200.59000 Hg( 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 0.1016478), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1016478), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1016478), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1016478), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1016478), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1016478), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1016478), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1016478), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1016478), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1016478), 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: 179951 G-vectors FFT dimensions: ( 48, 48, 160) Smooth grid: 54639 G-vectors FFT dimensions: ( 32, 32, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 380, 120) NL pseudopotentials 0.84 Mb ( 190, 290) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 5009) G-vector shells 0.02 Mb ( 2435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.78 Mb ( 380, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.06 Mb ( 290, 2, 120) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 99.96052, renormalised to 100.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 73.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 total cpu time spent up to now is 19.0 secs total energy = -737.61401689 Ry Harris-Foulkes estimate = -741.74478288 Ry estimated scf accuracy < 5.03870905 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 5.2 total cpu time spent up to now is 32.5 secs total energy = -727.93362669 Ry Harris-Foulkes estimate = -747.82686402 Ry estimated scf accuracy < 101.39558803 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 7.9 total cpu time spent up to now is 47.5 secs total energy = -732.19492890 Ry Harris-Foulkes estimate = -748.32469675 Ry estimated scf accuracy < 191.29662387 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 5.3 total cpu time spent up to now is 57.9 secs total energy = -740.77151090 Ry Harris-Foulkes estimate = -741.17194024 Ry estimated scf accuracy < 2.39650394 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 1.3 total cpu time spent up to now is 63.6 secs total energy = -740.88067699 Ry Harris-Foulkes estimate = -740.95228526 Ry estimated scf accuracy < 0.52707025 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-04, avg # of iterations = 3.8 total cpu time spent up to now is 70.5 secs total energy = -740.86128053 Ry Harris-Foulkes estimate = -740.90746761 Ry estimated scf accuracy < 0.34134691 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 5.8 total cpu time spent up to now is 78.7 secs total energy = -740.84440687 Ry Harris-Foulkes estimate = -740.87662976 Ry estimated scf accuracy < 0.19682719 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 5.5 total cpu time spent up to now is 86.7 secs total energy = -740.85156142 Ry Harris-Foulkes estimate = -740.85985460 Ry estimated scf accuracy < 0.10372525 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 6.2 total cpu time spent up to now is 95.1 secs total energy = -740.84917843 Ry Harris-Foulkes estimate = -740.85648330 Ry estimated scf accuracy < 0.07063282 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 4.0 total cpu time spent up to now is 102.1 secs total energy = -740.84775056 Ry Harris-Foulkes estimate = -740.85165736 Ry estimated scf accuracy < 0.04271636 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-05, avg # of iterations = 7.7 total cpu time spent up to now is 111.5 secs total energy = -740.84567935 Ry Harris-Foulkes estimate = -740.84949717 Ry estimated scf accuracy < 0.02614457 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.61E-05, avg # of iterations = 5.0 total cpu time spent up to now is 119.2 secs total energy = -740.84302654 Ry Harris-Foulkes estimate = -740.84696411 Ry estimated scf accuracy < 0.00698890 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-06, avg # of iterations = 7.8 total cpu time spent up to now is 134.1 secs total energy = -740.84350684 Ry Harris-Foulkes estimate = -740.84596570 Ry estimated scf accuracy < 0.00820438 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-06, avg # of iterations = 7.4 total cpu time spent up to now is 143.5 secs total energy = -740.84509837 Ry Harris-Foulkes estimate = -740.84705686 Ry estimated scf accuracy < 0.01277608 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-06, avg # of iterations = 2.3 total cpu time spent up to now is 149.7 secs total energy = -740.84526115 Ry Harris-Foulkes estimate = -740.84545248 Ry estimated scf accuracy < 0.00157490 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 8.6 total cpu time spent up to now is 160.0 secs total energy = -740.84536291 Ry Harris-Foulkes estimate = -740.84553361 Ry estimated scf accuracy < 0.00299367 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 165.6 secs total energy = -740.84545280 Ry Harris-Foulkes estimate = -740.84545748 Ry estimated scf accuracy < 0.00002657 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 4.3 total cpu time spent up to now is 175.7 secs total energy = -740.84546716 Ry Harris-Foulkes estimate = -740.84547396 Ry estimated scf accuracy < 0.00020177 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 1.0 total cpu time spent up to now is 181.3 secs total energy = -740.84546869 Ry Harris-Foulkes estimate = -740.84546934 Ry estimated scf accuracy < 0.00002373 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 186.9 secs total energy = -740.84546840 Ry Harris-Foulkes estimate = -740.84546896 Ry estimated scf accuracy < 0.00000644 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 1.1 total cpu time spent up to now is 192.5 secs total energy = -740.84546868 Ry Harris-Foulkes estimate = -740.84546897 Ry estimated scf accuracy < 0.00000473 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 198.1 secs total energy = -740.84546886 Ry Harris-Foulkes estimate = -740.84546889 Ry estimated scf accuracy < 0.00000041 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 3.9 total cpu time spent up to now is 205.6 secs total energy = -740.84546891 Ry Harris-Foulkes estimate = -740.84546893 Ry estimated scf accuracy < 0.00000023 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 1.4 total cpu time spent up to now is 211.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6811 PWs) bands (ev): -28.8535 -28.8535 -16.9414 -16.9414 -16.9408 -16.9408 -10.4568 -10.4568 -9.9772 -9.9772 -9.7784 -9.7784 -8.8068 -8.8068 -8.5239 -8.5239 -8.2303 -8.2303 -7.7933 -7.7933 -7.2375 -7.2375 -7.1131 -7.1131 -3.3112 -3.3112 -3.2865 -3.2865 -1.4179 -1.4179 -1.3374 -1.3374 -1.2651 -1.2651 -1.2457 -1.2457 0.4407 0.4407 0.7010 0.7010 1.8901 1.8901 2.3085 2.3085 2.6279 2.6279 3.3963 3.3963 5.2544 5.2544 5.2639 5.2639 5.3095 5.3095 5.3559 5.3559 5.3990 5.3990 5.5811 5.5811 6.7133 6.7133 6.8550 6.8550 6.8712 6.8712 6.9218 6.9218 6.9487 6.9487 7.0161 7.0161 7.0359 7.0359 7.2029 7.2029 7.2872 7.2872 7.3068 7.3068 7.3123 7.3123 7.4779 7.4779 7.6248 7.6248 7.7664 7.7664 7.7947 7.7947 7.9037 7.9037 7.9219 7.9219 8.2047 8.2047 8.2601 8.2601 8.3626 8.3626 8.4069 8.4069 10.6139 10.6139 12.6152 12.6152 12.7278 12.7278 12.9286 12.9286 13.4495 13.4495 14.0592 14.0592 14.1263 14.1263 14.6842 14.6842 15.3386 15.3386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1016 ( 6796 PWs) bands (ev): -28.8535 -28.8535 -16.9423 -16.9423 -16.9399 -16.9399 -10.4569 -10.4569 -9.9772 -9.9772 -9.7784 -9.7784 -8.8001 -8.8001 -8.5369 -8.5369 -8.2224 -8.2224 -7.7947 -7.7947 -7.2375 -7.2375 -7.1131 -7.1131 -3.3051 -3.3051 -3.2925 -3.2925 -1.4035 -1.4035 -1.3528 -1.3528 -1.2635 -1.2635 -1.2474 -1.2474 0.4417 0.4417 0.7010 0.7010 1.8908 1.8908 2.3086 2.3086 2.6279 2.6279 3.3981 3.3981 5.1809 5.1809 5.2650 5.2650 5.3007 5.3007 5.3592 5.3592 5.4068 5.4068 5.6776 5.6776 6.7131 6.7131 6.8545 6.8545 6.8713 6.8713 6.9232 6.9232 6.9478 6.9478 6.9626 6.9626 7.0732 7.0732 7.1695 7.1695 7.1992 7.1992 7.3273 7.3273 7.4320 7.4320 7.4789 7.4789 7.6199 7.6199 7.7606 7.7606 7.7670 7.7670 7.9035 7.9035 7.9220 7.9220 8.1840 8.1840 8.2299 8.2299 8.3799 8.3799 8.4313 8.4313 10.6977 10.6977 12.4173 12.4173 12.7272 12.7272 12.9270 12.9270 13.5232 13.5232 13.9552 13.9552 14.2971 14.2971 14.6853 14.6853 15.3083 15.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 6794 PWs) bands (ev): -28.8517 -28.8517 -16.9193 -16.9193 -16.9188 -16.9188 -10.4245 -10.4245 -10.0213 -10.0213 -9.8184 -9.8184 -8.8247 -8.8247 -8.4012 -8.4012 -8.2600 -8.2600 -7.7902 -7.7902 -7.2431 -7.2431 -7.1600 -7.1600 -3.3347 -3.3347 -3.2951 -3.2951 -1.4610 -1.4610 -1.3728 -1.3728 -1.2808 -1.2808 -1.2580 -1.2580 0.4654 0.4654 0.7082 0.7082 1.9091 1.9091 2.3024 2.3024 2.6202 2.6202 3.5339 3.5339 4.9661 4.9661 4.9824 4.9824 5.3150 5.3150 5.3279 5.3279 5.4149 5.4149 5.5271 5.5271 6.5553 6.5553 6.5714 6.5714 6.6358 6.6358 6.7460 6.7460 6.7809 6.7809 6.8298 6.8298 7.1103 7.1103 7.1421 7.1421 7.3025 7.3025 7.3295 7.3295 7.4201 7.4201 7.5113 7.5113 7.5997 7.5997 7.6604 7.6604 7.7279 7.7279 7.8318 7.8318 8.1488 8.1488 8.3493 8.3493 8.5162 8.5162 8.6458 8.6458 8.7742 8.7742 10.7423 10.7423 12.7144 12.7144 13.0396 13.0396 13.2581 13.2581 13.5125 13.5125 13.7722 13.7722 14.2973 14.2973 14.8740 14.8740 15.2729 15.2729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1429 0.1016 ( 6796 PWs) bands (ev): -28.8517 -28.8517 -16.9201 -16.9201 -16.9180 -16.9180 -10.4246 -10.4246 -10.0213 -10.0213 -9.8184 -9.8184 -8.8231 -8.8231 -8.4055 -8.4055 -8.2570 -8.2570 -7.7903 -7.7903 -7.2429 -7.2429 -7.1603 -7.1603 -3.3342 -3.3342 -3.2955 -3.2955 -1.4574 -1.4574 -1.3758 -1.3758 -1.2809 -1.2809 -1.2590 -1.2590 0.4658 0.4658 0.7081 0.7081 1.9092 1.9092 2.3022 2.3022 2.6202 2.6202 3.5358 3.5358 4.9533 4.9533 4.9824 4.9824 5.2537 5.2537 5.3270 5.3270 5.4180 5.4180 5.6541 5.6541 6.4057 6.4057 6.5614 6.5614 6.6214 6.6214 6.7417 6.7417 6.8450 6.8450 6.8937 6.8937 7.0823 7.0823 7.1981 7.1981 7.3027 7.3027 7.3392 7.3392 7.4315 7.4315 7.5009 7.5009 7.5781 7.5781 7.6761 7.6761 7.7104 7.7104 7.8070 7.8070 8.1419 8.1419 8.3374 8.3374 8.5270 8.5270 8.6640 8.6640 8.7545 8.7545 10.7788 10.7788 12.7573 12.7573 13.0435 13.0435 13.1766 13.1766 13.3566 13.3566 13.7982 13.7982 14.4152 14.4152 14.8807 14.8807 15.2372 15.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 6808 PWs) bands (ev): -28.8477 -28.8477 -16.8687 -16.8687 -16.8686 -16.8686 -10.3825 -10.3825 -10.1135 -10.1135 -9.8419 -9.8419 -8.8849 -8.8849 -8.3454 -8.3454 -8.1044 -8.1044 -7.7975 -7.7975 -7.2945 -7.2945 -7.2396 -7.2396 -3.3781 -3.3781 -3.3246 -3.3246 -1.5836 -1.5836 -1.4768 -1.4768 -1.2648 -1.2648 -1.2356 -1.2356 0.5038 0.5038 0.7181 0.7181 1.9528 1.9528 2.2803 2.2803 2.6065 2.6065 3.9000 3.9000 4.2866 4.2866 4.3224 4.3224 5.3223 5.3223 5.4256 5.4256 5.4571 5.4571 5.5224 5.5224 6.2399 6.2399 6.3077 6.3077 6.3330 6.3330 6.4176 6.4176 6.4887 6.4887 6.5762 6.5762 7.1033 7.1033 7.1133 7.1133 7.1568 7.1568 7.2335 7.2335 7.3626 7.3626 7.3913 7.3913 7.4379 7.4379 7.5912 7.5912 7.8036 7.8036 8.2292 8.2292 8.5654 8.5654 8.6804 8.6804 8.7684 8.7684 8.9579 8.9579 9.2787 9.2787 10.5668 10.5668 12.0196 12.0196 13.5929 13.5929 13.9334 13.9334 14.1362 14.1362 14.2743 14.2743 14.7764 14.7764 15.3899 15.3899 15.4389 15.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2857 0.1016 ( 6831 PWs) bands (ev): -28.8477 -28.8477 -16.8694 -16.8694 -16.8679 -16.8679 -10.3826 -10.3826 -10.1136 -10.1136 -9.8419 -9.8419 -8.8858 -8.8858 -8.3436 -8.3436 -8.1020 -8.1020 -7.8022 -7.8022 -7.2919 -7.2919 -7.2408 -7.2408 -3.3789 -3.3789 -3.3236 -3.3236 -1.5844 -1.5844 -1.4750 -1.4750 -1.2658 -1.2658 -1.2363 -1.2363 0.5039 0.5039 0.7180 0.7180 1.9527 1.9527 2.2799 2.2799 2.6065 2.6065 3.9090 3.9090 4.2435 4.2435 4.3551 4.3551 5.2884 5.2884 5.4429 5.4429 5.5202 5.5202 5.5633 5.5633 5.9802 5.9802 6.2731 6.2731 6.3680 6.3680 6.4636 6.4636 6.5893 6.5893 6.6348 6.6348 7.0054 7.0054 7.1586 7.1586 7.2175 7.2175 7.2754 7.2754 7.3552 7.3552 7.3870 7.3870 7.4447 7.4447 7.5511 7.5511 7.7676 7.7676 8.2395 8.2395 8.5623 8.5623 8.6709 8.6709 8.7669 8.7669 8.9909 8.9909 9.2256 9.2256 10.5826 10.5826 12.0495 12.0495 13.5614 13.5614 13.9596 13.9596 14.0781 14.0781 14.2141 14.2141 14.6861 14.6861 15.4474 15.4474 15.4990 15.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 6838 PWs) bands (ev): -28.8445 -28.8445 -16.8275 -16.8275 -16.8271 -16.8271 -10.4174 -10.4174 -10.1120 -10.1120 -9.8368 -9.8368 -8.9412 -8.9412 -8.4335 -8.4335 -7.8219 -7.8219 -7.7770 -7.7770 -7.4418 -7.4418 -7.2734 -7.2734 -3.4011 -3.4011 -3.3596 -3.3596 -1.6590 -1.6590 -1.5747 -1.5747 -1.2286 -1.2286 -1.2077 -1.2077 0.5222 0.5222 0.7208 0.7208 1.9893 1.9893 2.2565 2.2565 2.6004 2.6004 3.7404 3.7404 3.8529 3.8529 4.4055 4.4055 5.1635 5.1635 5.5499 5.5499 5.6000 5.6000 5.6963 5.6963 5.9340 5.9340 6.0230 6.0230 6.0869 6.0869 6.1088 6.1088 6.3467 6.3467 6.5573 6.5573 6.9949 6.9949 7.0660 7.0660 7.1058 7.1058 7.1155 7.1155 7.2728 7.2728 7.3999 7.3999 7.4270 7.4270 7.4983 7.4983 7.7930 7.7930 8.6135 8.6135 8.7287 8.7287 8.8740 8.8740 9.0730 9.0730 9.1164 9.1164 9.4991 9.4991 9.8403 9.8403 11.7734 11.7734 14.1499 14.1499 14.1915 14.1915 14.4757 14.4757 14.7021 14.7021 15.1146 15.1146 15.3841 15.3841 15.9078 15.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6667 0.6667 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 0.1016 ( 6838 PWs) bands (ev): -28.8445 -28.8445 -16.8279 -16.8279 -16.8268 -16.8268 -10.4174 -10.4174 -10.1119 -10.1119 -9.8368 -9.8368 -8.9452 -8.9452 -8.4217 -8.4217 -7.8404 -7.8404 -7.7739 -7.7739 -7.4338 -7.4338 -7.2737 -7.2737 -3.4050 -3.4050 -3.3556 -3.3556 -1.6636 -1.6636 -1.5695 -1.5695 -1.2324 -1.2324 -1.2049 -1.2049 0.5223 0.5223 0.7207 0.7207 1.9892 1.9892 2.2560 2.2560 2.6004 2.6004 3.7433 3.7433 3.8479 3.8479 4.4070 4.4070 5.2453 5.2453 5.5298 5.5298 5.5969 5.5969 5.6992 5.6992 5.7224 5.7224 5.9631 5.9631 6.0330 6.0330 6.3714 6.3714 6.4262 6.4262 6.5601 6.5601 6.8946 6.8946 7.0043 7.0043 7.1237 7.1237 7.2186 7.2186 7.2934 7.2934 7.3598 7.3598 7.4661 7.4661 7.4911 7.4911 7.7458 7.7458 8.6162 8.6162 8.7288 8.7288 8.8770 8.8770 9.0682 9.0682 9.1381 9.1381 9.4311 9.4311 9.8574 9.8574 11.8151 11.8151 14.0449 14.0449 14.2092 14.2092 14.5375 14.5375 14.7183 14.7183 15.1254 15.1254 15.2375 15.2375 15.9140 15.9140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3634 0.3634 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 ( 6827 PWs) bands (ev): -28.8499 -28.8499 -16.8979 -16.8979 -16.8976 -16.8976 -10.3974 -10.3974 -10.0366 -10.0366 -9.8770 -9.8770 -8.8383 -8.8383 -8.2857 -8.2857 -8.2747 -8.2747 -7.7749 -7.7749 -7.2424 -7.2424 -7.2113 -7.2113 -3.3463 -3.3463 -3.3358 -3.3358 -1.4756 -1.4756 -1.4292 -1.4292 -1.3387 -1.3387 -1.2909 -1.2909 0.4822 0.4822 0.7160 0.7160 1.9250 1.9250 2.2986 2.2986 2.6175 2.6175 3.6563 3.6563 4.8782 4.8782 4.8986 4.8986 5.1124 5.1124 5.1202 5.1202 5.3730 5.3730 5.5054 5.5054 6.3382 6.3382 6.3978 6.3978 6.4272 6.4272 6.4991 6.4991 6.6579 6.6579 6.6984 6.6984 6.8274 6.8274 7.0879 7.0879 7.3182 7.3182 7.4229 7.4229 7.4446 7.4446 7.7211 7.7211 7.7542 7.7542 7.8003 7.8003 7.8629 7.8629 7.9302 7.9302 8.2449 8.2449 8.2816 8.2816 8.3551 8.3551 9.2690 9.2690 9.2836 9.2836 10.7603 10.7603 12.8846 12.8846 13.2793 13.2793 13.5987 13.5987 13.6400 13.6400 13.9332 13.9332 14.1623 14.1623 14.4881 14.4881 15.4009 15.4009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.1429 0.1016 ( 6819 PWs) bands (ev): -28.8499 -28.8499 -16.8987 -16.8987 -16.8968 -16.8968 -10.3974 -10.3974 -10.0366 -10.0366 -9.8770 -9.8770 -8.8380 -8.8380 -8.2844 -8.2844 -8.2760 -8.2760 -7.7752 -7.7752 -7.2424 -7.2424 -7.2113 -7.2113 -3.3464 -3.3464 -3.3355 -3.3355 -1.4695 -1.4695 -1.4367 -1.4367 -1.3360 -1.3360 -1.2922 -1.2922 0.4822 0.4822 0.7159 0.7159 1.9249 1.9249 2.2982 2.2982 2.6175 2.6175 3.6588 3.6588 4.8380 4.8380 4.9245 4.9245 5.1079 5.1079 5.1240 5.1240 5.3207 5.3207 5.6385 5.6385 6.2313 6.2313 6.3481 6.3481 6.4109 6.4109 6.4614 6.4614 6.6746 6.6746 6.8039 6.8039 6.8899 6.8899 7.0986 7.0986 7.3118 7.3118 7.4317 7.4317 7.4801 7.4801 7.6539 7.6539 7.7208 7.7208 7.7776 7.7776 7.8798 7.8798 7.9367 7.9367 8.2497 8.2497 8.2906 8.2906 8.3365 8.3365 9.2716 9.2716 9.2818 9.2818 10.7816 10.7816 13.0044 13.0044 13.2650 13.2650 13.4409 13.4409 13.5276 13.5276 13.9422 13.9422 14.2359 14.2359 14.5781 14.5781 15.3440 15.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 6809 PWs) bands (ev): -28.8460 -28.8460 -16.8491 -16.8491 -16.8490 -16.8490 -10.3706 -10.3706 -10.0908 -10.0908 -9.9177 -9.9177 -8.8782 -8.8782 -8.3362 -8.3362 -7.9992 -7.9992 -7.7614 -7.7614 -7.2990 -7.2990 -7.2758 -7.2758 -3.4284 -3.4284 -3.3676 -3.3676 -1.6002 -1.6002 -1.5448 -1.5448 -1.3872 -1.3872 -1.3140 -1.3140 0.5053 0.5053 0.7278 0.7278 1.9513 1.9513 2.2790 2.2790 2.6161 2.6161 3.9391 3.9391 4.2629 4.2629 4.2917 4.2917 5.0979 5.0979 5.1275 5.1275 5.4099 5.4099 5.4773 5.4773 5.8921 5.8921 5.9445 5.9445 6.1841 6.1841 6.3074 6.3074 6.3599 6.3599 6.5540 6.5540 6.7262 6.7262 7.0778 7.0778 7.1815 7.1815 7.3680 7.3680 7.5867 7.5867 7.7009 7.7009 7.7624 7.7624 7.9114 7.9114 8.0929 8.0929 8.2633 8.2633 8.5090 8.5090 8.5693 8.5693 8.7212 8.7212 9.7333 9.7333 9.8632 9.8632 10.5989 10.5989 12.1419 12.1419 13.6996 13.6996 14.0607 14.0607 14.2011 14.2011 14.5020 14.5020 14.7303 14.7303 14.9249 14.9249 15.1453 15.1453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2719 0.2719 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 0.0000 0.0000 k = 0.1429 0.2857 0.1016 ( 6832 PWs) bands (ev): -28.8460 -28.8460 -16.8498 -16.8498 -16.8483 -16.8483 -10.3706 -10.3706 -10.0908 -10.0908 -9.9177 -9.9177 -8.8788 -8.8788 -8.3353 -8.3353 -7.9959 -7.9959 -7.7657 -7.7657 -7.2996 -7.2996 -7.2745 -7.2745 -3.4281 -3.4281 -3.3677 -3.3677 -1.5998 -1.5998 -1.5440 -1.5440 -1.3867 -1.3867 -1.3160 -1.3160 0.5054 0.5054 0.7278 0.7278 1.9514 1.9514 2.2787 2.2787 2.6162 2.6162 3.9644 3.9644 4.1734 4.1734 4.3524 4.3524 5.0855 5.0855 5.1310 5.1310 5.3919 5.3919 5.5557 5.5557 5.9065 5.9065 5.9386 5.9386 6.0466 6.0466 6.2285 6.2285 6.5027 6.5027 6.5528 6.5528 6.7986 6.7986 7.0477 7.0477 7.2046 7.2046 7.3445 7.3445 7.6291 7.6291 7.6916 7.6916 7.7593 7.7593 7.8559 7.8559 8.0826 8.0826 8.2685 8.2685 8.4934 8.4934 8.5802 8.5802 8.7187 8.7187 9.7447 9.7447 9.8399 9.8399 10.6193 10.6193 12.1663 12.1663 13.7319 13.7319 13.9675 13.9675 14.2521 14.2521 14.4172 14.4172 14.7678 14.7678 14.8648 14.8648 15.2075 15.2075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.6733 0.6733 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 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 6840 PWs) bands (ev): -28.8428 -28.8428 -16.8093 -16.8093 -16.8090 -16.8090 -10.4110 -10.4110 -10.0893 -10.0893 -9.9056 -9.9056 -8.9162 -8.9162 -8.3986 -8.3986 -7.7807 -7.7807 -7.6896 -7.6896 -7.4022 -7.4022 -7.3301 -7.3301 -3.4950 -3.4950 -3.3878 -3.3878 -1.6989 -1.6989 -1.6326 -1.6326 -1.4493 -1.4493 -1.2748 -1.2748 0.5140 0.5140 0.7322 0.7322 1.9626 1.9626 2.2554 2.2554 2.6182 2.6182 3.6432 3.6432 3.7980 3.7980 4.4738 4.4738 5.1824 5.1824 5.2653 5.2653 5.3291 5.3291 5.4457 5.4457 5.5103 5.5103 5.6389 5.6389 6.0842 6.0842 6.1836 6.1836 6.3047 6.3047 6.3929 6.3929 6.7251 6.7251 7.0795 7.0795 7.1053 7.1053 7.2363 7.2363 7.5371 7.5371 7.7051 7.7051 7.8087 7.8087 7.9583 7.9583 8.0765 8.0765 8.6319 8.6319 8.7388 8.7388 8.8729 8.8729 9.0519 9.0519 9.8701 9.8701 10.0470 10.0470 10.1105 10.1105 11.6318 11.6318 14.1629 14.1629 14.2790 14.2790 14.4284 14.4284 14.7860 14.7860 14.9536 14.9536 15.4279 15.4279 15.4794 15.4794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1834 0.1834 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1016 ( 6837 PWs) bands (ev): -28.8428 -28.8428 -16.8097 -16.8097 -16.8086 -16.8086 -10.4110 -10.4110 -10.0892 -10.0892 -9.9056 -9.9056 -8.9193 -8.9193 -8.3893 -8.3893 -7.7959 -7.7959 -7.6863 -7.6863 -7.3964 -7.3964 -7.3302 -7.3302 -3.4954 -3.4954 -3.3873 -3.3873 -1.7011 -1.7011 -1.6296 -1.6296 -1.4497 -1.4497 -1.2755 -1.2755 0.5142 0.5142 0.7322 0.7322 1.9630 1.9630 2.2552 2.2552 2.6184 2.6184 3.6433 3.6433 3.7942 3.7942 4.4761 4.4761 5.1583 5.1583 5.2651 5.2651 5.3391 5.3391 5.4834 5.4834 5.5376 5.5376 5.6284 5.6284 5.9259 5.9259 6.2537 6.2537 6.3558 6.3558 6.4057 6.4057 6.7415 6.7415 7.0285 7.0285 7.1529 7.1529 7.2459 7.2459 7.5525 7.5525 7.7148 7.7148 7.7984 7.7984 7.8999 7.8999 8.0679 8.0679 8.6327 8.6327 8.7349 8.7349 8.8772 8.8772 9.0483 9.0483 9.8863 9.8863 10.0015 10.0015 10.1294 10.1294 11.6935 11.6935 14.0811 14.0811 14.2803 14.2803 14.4405 14.4405 14.6598 14.6598 15.0487 15.0487 15.4067 15.4067 15.6218 15.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0638 0.0638 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 6839 PWs) bands (ev): -28.8421 -28.8421 -16.8045 -16.8045 -16.8042 -16.8042 -10.3709 -10.3709 -10.0549 -10.0549 -10.0170 -10.0170 -8.8659 -8.8659 -8.3216 -8.3216 -7.7582 -7.7582 -7.6917 -7.6917 -7.4197 -7.4197 -7.2596 -7.2596 -3.5499 -3.5499 -3.4527 -3.4527 -1.7203 -1.7203 -1.6486 -1.6486 -1.6092 -1.6092 -1.4454 -1.4454 0.4998 0.4998 0.7432 0.7432 1.9303 1.9303 2.2613 2.2613 2.6503 2.6503 3.7143 3.7143 3.9976 3.9976 4.3978 4.3978 4.6131 4.6131 4.6505 4.6505 5.2201 5.2201 5.4390 5.4390 5.5168 5.5168 5.6857 5.6857 5.9041 5.9041 6.3028 6.3028 6.3482 6.3482 6.3707 6.3707 6.5675 6.5675 7.0720 7.0720 7.1486 7.1486 7.4556 7.4556 7.9671 7.9671 8.1490 8.1490 8.2306 8.2306 8.2575 8.2575 8.4289 8.4289 8.4827 8.4827 8.5129 8.5129 8.6186 8.6186 8.7891 8.7891 10.5774 10.5774 10.6725 10.6725 10.7339 10.7339 12.2651 12.2651 12.8674 12.8674 13.8165 13.8165 14.4702 14.4702 14.8518 14.8518 15.2606 15.2606 15.2716 15.2716 15.4741 15.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1016 ( 6840 PWs) bands (ev): -28.8421 -28.8421 -16.8049 -16.8049 -16.8037 -16.8037 -10.3709 -10.3709 -10.0549 -10.0549 -10.0170 -10.0170 -8.8664 -8.8664 -8.3209 -8.3209 -7.7541 -7.7541 -7.6962 -7.6962 -7.4198 -7.4198 -7.2596 -7.2596 -3.5494 -3.5494 -3.4530 -3.4530 -1.7184 -1.7184 -1.6482 -1.6482 -1.6103 -1.6103 -1.4467 -1.4467 0.4999 0.4999 0.7432 0.7432 1.9308 1.9308 2.2610 2.2610 2.6504 2.6504 3.7302 3.7302 3.9557 3.9557 4.4273 4.4273 4.6141 4.6141 4.6494 4.6494 5.2123 5.2123 5.4418 5.4418 5.4963 5.4963 5.7327 5.7327 5.9271 5.9271 6.1667 6.1667 6.3175 6.3175 6.4814 6.4814 6.5848 6.5848 7.0851 7.0851 7.1980 7.1980 7.4522 7.4522 7.8330 7.8330 8.1827 8.1827 8.2155 8.2155 8.2810 8.2810 8.4392 8.4392 8.4824 8.4824 8.5041 8.5041 8.6167 8.6167 8.7861 8.7861 10.6133 10.6133 10.6736 10.6736 10.7331 10.7331 12.2754 12.2754 12.9499 12.9499 13.6547 13.6547 14.4435 14.4435 14.9195 14.9195 15.1452 15.1452 15.2704 15.2704 15.3903 15.3903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 6848 PWs) bands (ev): -28.8390 -28.8390 -16.7679 -16.7679 -16.7676 -16.7676 -10.4095 -10.4095 -10.1020 -10.1020 -9.9591 -9.9591 -8.8589 -8.8589 -8.3189 -8.3189 -7.6847 -7.6847 -7.5064 -7.5064 -7.4653 -7.4653 -7.3182 -7.3182 -3.6489 -3.6489 -3.5140 -3.5140 -1.8401 -1.8401 -1.7789 -1.7789 -1.7247 -1.7247 -1.4953 -1.4953 0.4887 0.4887 0.7502 0.7502 1.8993 1.8993 2.2378 2.2378 2.6822 2.6822 3.2943 3.2943 3.5455 3.5455 4.5030 4.5030 4.5705 4.5705 4.7206 4.7206 4.9274 4.9274 5.2146 5.2146 5.4836 5.4836 5.6431 5.6431 5.8778 5.8778 6.1308 6.1308 6.3177 6.3177 6.3234 6.3234 6.5308 6.5308 7.0804 7.0804 7.2700 7.2700 7.4196 7.4196 8.0549 8.0549 8.2410 8.2410 8.3504 8.3504 8.4468 8.4468 8.6279 8.6279 8.6828 8.6828 8.7734 8.7734 8.8605 8.8605 9.0293 9.0293 10.4943 10.4943 11.1100 11.1100 11.1937 11.1937 11.3966 11.3966 13.0598 13.0598 13.8711 13.8711 14.4870 14.4870 14.7250 14.7250 15.2848 15.2848 15.3485 15.3485 15.5446 15.5446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1016 ( 6852 PWs) bands (ev): -28.8390 -28.8390 -16.7683 -16.7683 -16.7673 -16.7673 -10.4095 -10.4095 -10.1020 -10.1020 -9.9591 -9.9591 -8.8603 -8.8603 -8.3146 -8.3146 -7.6925 -7.6925 -7.5034 -7.5034 -7.4652 -7.4652 -7.3164 -7.3164 -3.6489 -3.6489 -3.5140 -3.5140 -1.8393 -1.8393 -1.7798 -1.7798 -1.7243 -1.7243 -1.4958 -1.4958 0.4887 0.4887 0.7502 0.7502 1.9009 1.9009 2.2372 2.2372 2.6825 2.6825 3.2723 3.2723 3.5630 3.5630 4.5051 4.5051 4.5653 4.5653 4.7453 4.7453 4.9315 4.9315 5.1891 5.1891 5.4770 5.4770 5.6468 5.6468 5.9015 5.9015 6.1233 6.1233 6.2508 6.2508 6.3527 6.3527 6.5565 6.5565 7.1575 7.1575 7.2726 7.2726 7.4139 7.4139 7.9083 7.9083 8.2501 8.2501 8.3893 8.3893 8.4409 8.4409 8.6218 8.6218 8.6841 8.6841 8.7699 8.7699 8.8625 8.8625 9.0285 9.0285 10.5182 10.5182 11.1125 11.1125 11.1913 11.1913 11.4907 11.4907 13.1257 13.1257 13.5566 13.5566 14.5555 14.5555 14.7345 14.7345 15.0518 15.0518 15.5513 15.5513 15.6657 15.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 6854 PWs) bands (ev): -28.8359 -28.8359 -16.7341 -16.7341 -16.7339 -16.7339 -10.4310 -10.4310 -10.1625 -10.1625 -9.9086 -9.9086 -8.8119 -8.8119 -8.2538 -8.2538 -7.6106 -7.6106 -7.5760 -7.5760 -7.3513 -7.3513 -7.2718 -7.2718 -3.7372 -3.7372 -3.6530 -3.6530 -1.9928 -1.9928 -1.9724 -1.9724 -1.7775 -1.7775 -1.6619 -1.6619 0.4635 0.4635 0.7579 0.7579 1.8455 1.8455 2.2152 2.2152 2.7444 2.7444 2.8970 2.8970 3.1720 3.1720 4.2772 4.2772 4.3144 4.3144 4.6567 4.6567 5.0519 5.0519 5.1273 5.1273 5.4483 5.4483 5.6403 5.6403 5.6862 5.6862 6.0715 6.0715 6.1110 6.1110 6.4649 6.4649 6.5155 6.5155 7.0842 7.0842 7.4547 7.4547 7.5154 7.5154 8.1016 8.1016 8.5850 8.5850 8.7589 8.7589 8.7749 8.7749 8.8145 8.8145 8.8941 8.8941 8.9400 8.9400 8.9835 8.9835 9.0630 9.0630 10.8270 10.8270 11.4682 11.4682 11.8645 11.8645 11.8930 11.8930 11.9648 11.9648 13.5261 13.5261 13.8902 13.8902 14.4959 14.4959 15.2007 15.2007 15.2926 15.2926 15.7762 15.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1016 ( 6855 PWs) bands (ev): -28.8359 -28.8359 -16.7345 -16.7345 -16.7336 -16.7336 -10.4310 -10.4310 -10.1625 -10.1625 -9.9086 -9.9086 -8.8122 -8.8122 -8.2528 -8.2528 -7.6126 -7.6126 -7.5760 -7.5760 -7.3501 -7.3501 -7.2717 -7.2717 -3.7369 -3.7369 -3.6533 -3.6533 -1.9953 -1.9953 -1.9696 -1.9696 -1.7739 -1.7739 -1.6662 -1.6662 0.4638 0.4638 0.7583 0.7583 1.8502 1.8502 2.2147 2.2147 2.7448 2.7448 2.8510 2.8510 3.2144 3.2144 4.2773 4.2773 4.3143 4.3143 4.6685 4.6685 5.0313 5.0313 5.1400 5.1400 5.4417 5.4417 5.6829 5.6829 5.7065 5.7065 5.9928 5.9928 6.0648 6.0648 6.4898 6.4898 6.5524 6.5524 7.1723 7.1723 7.4521 7.4521 7.5116 7.5116 7.9547 7.9547 8.5881 8.5881 8.7632 8.7632 8.7826 8.7826 8.8176 8.8176 8.8947 8.8947 8.9392 8.9392 8.9802 8.9802 9.0583 9.0583 10.8968 10.8968 11.5211 11.5211 11.8631 11.8631 11.8953 11.8953 12.2053 12.2053 12.9303 12.9303 13.8709 13.8709 14.8877 14.8877 15.2631 15.2631 15.2915 15.2915 15.6321 15.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8498 ev ! total energy = -740.84546892 Ry Harris-Foulkes estimate = -740.84546892 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -420.56068959 Ry hartree contribution = 293.91571180 Ry xc contribution = -219.08792735 Ry ewald contribution = -395.11215200 Ry smearing contrib. (-TS) = -0.00041178 Ry convergence has been achieved in 24 iterations Writing output data file Ba2CaCu2HgO6.save init_run : 2.79s CPU 3.09s WALL ( 1 calls) electrons : 193.26s CPU 203.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 1.99s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 161.74s CPU 163.81s WALL ( 24 calls) sum_band : 24.63s CPU 28.68s WALL ( 24 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 25 calls) v_h : 0.01s CPU 0.01s WALL ( 25 calls) v_xc : 0.19s CPU 0.18s WALL ( 25 calls) newd : 6.64s CPU 10.95s WALL ( 25 calls) mix_rho : 0.16s CPU 0.16s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.53s WALL ( 980 calls) cegterg : 155.07s CPU 156.96s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.91s CPU 3.92s WALL ( 480 calls) addusdens : 5.28s CPU 9.10s WALL ( 24 calls) Called by *egterg: h_psi : 67.38s CPU 68.37s WALL ( 2631 calls) s_psi : 10.33s CPU 10.24s WALL ( 2631 calls) g_psi : 0.20s CPU 0.19s WALL ( 2131 calls) cdiaghg : 57.10s CPU 57.89s WALL ( 2611 calls) cegterg:over : 7.23s CPU 7.29s WALL ( 2131 calls) cegterg:upda : 6.42s CPU 6.51s WALL ( 2131 calls) cegterg:last : 2.57s CPU 2.60s WALL ( 500 calls) cdiaghg:chol : 3.52s CPU 3.53s WALL ( 2611 calls) cdiaghg:inve : 2.64s CPU 2.67s WALL ( 2611 calls) cdiaghg:para : 4.73s CPU 4.83s WALL ( 5222 calls) Called by h_psi: h_psi:vloc : 47.04s CPU 47.80s WALL ( 2631 calls) h_psi:vnl : 19.95s CPU 20.16s WALL ( 2631 calls) add_vuspsi : 10.23s CPU 10.39s WALL ( 2631 calls) General routines calbec : 13.57s CPU 13.65s WALL ( 3111 calls) fft : 1.18s CPU 1.21s WALL ( 759 calls) ffts : 0.02s CPU 0.03s WALL ( 196 calls) fftw : 50.38s CPU 51.26s WALL ( 681364 calls) interpolate : 0.14s CPU 0.14s WALL ( 196 calls) Parallel routines fft_scatter : 26.31s CPU 26.65s WALL ( 682319 calls) PWSCF : 3m22.61s CPU 3m35.41s WALL This run was terminated on: 14: 8:37 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=