Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18: 1 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 75 62 17 2607 1958 288 Max 76 63 18 2614 1971 290 Sum 2725 2245 637 93945 70721 10417 bravais-lattice index = 14 lattice parameter (alat) = 11.0477 a.u. unit-cell volume = 953.4686 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 67.0000 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)= 11.047749 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) Pb 14.00 207.20000 Pb( 1.00) Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 93945 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 70721 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 502, 96) NL pseudopotentials 0.77 Mb ( 251, 200) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2608) G-vector shells 0.00 Mb ( 624) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.94 Mb ( 502, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.59 Mb ( 200, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.99156, renormalised to 80.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 68.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.6 secs total energy = -591.70803774 Ry Harris-Foulkes estimate = -595.59330563 Ry estimated scf accuracy < 4.85465325 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 20.8 secs total energy = -591.57781045 Ry Harris-Foulkes estimate = -598.11275329 Ry estimated scf accuracy < 17.17806402 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-03, avg # of iterations = 3.8 total cpu time spent up to now is 28.7 secs total energy = -594.56985357 Ry Harris-Foulkes estimate = -594.59043280 Ry estimated scf accuracy < 0.06939259 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-05, avg # of iterations = 4.1 total cpu time spent up to now is 37.1 secs total energy = -594.58643776 Ry Harris-Foulkes estimate = -594.60065159 Ry estimated scf accuracy < 0.02892755 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44.1 secs total energy = -594.59312334 Ry Harris-Foulkes estimate = -594.59492021 Ry estimated scf accuracy < 0.00494034 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-06, avg # of iterations = 4.9 total cpu time spent up to now is 50.8 secs total energy = -594.59327924 Ry Harris-Foulkes estimate = -594.59360792 Ry estimated scf accuracy < 0.00069792 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-07, avg # of iterations = 5.4 total cpu time spent up to now is 59.8 secs total energy = -594.59361017 Ry Harris-Foulkes estimate = -594.59367852 Ry estimated scf accuracy < 0.00018094 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 1.4 total cpu time spent up to now is 65.3 secs total energy = -594.59361612 Ry Harris-Foulkes estimate = -594.59362774 Ry estimated scf accuracy < 0.00002070 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 4.0 total cpu time spent up to now is 74.2 secs total energy = -594.59363654 Ry Harris-Foulkes estimate = -594.59364878 Ry estimated scf accuracy < 0.00004333 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 1.0 total cpu time spent up to now is 79.5 secs total energy = -594.59363261 Ry Harris-Foulkes estimate = -594.59363815 Ry estimated scf accuracy < 0.00001350 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.3 total cpu time spent up to now is 87.3 secs total energy = -594.59363812 Ry Harris-Foulkes estimate = -594.59363860 Ry estimated scf accuracy < 0.00000167 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 92.6 secs total energy = -594.59363793 Ry Harris-Foulkes estimate = -594.59363818 Ry estimated scf accuracy < 0.00000060 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-10, avg # of iterations = 3.2 total cpu time spent up to now is 100.4 secs total energy = -594.59363815 Ry Harris-Foulkes estimate = -594.59363817 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 3.4 total cpu time spent up to now is 106.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -40.0159 -40.0159 -12.4270 -12.4270 -12.2678 -12.2678 -12.2678 -12.2678 -10.8947 -10.8947 -9.3074 -9.3074 -9.3074 -9.3074 -9.2233 -9.2233 -9.2233 -9.2233 -8.6671 -8.6671 -8.3874 -8.3874 -8.3874 -8.3874 -8.2074 -8.2074 -8.2074 -8.2074 -6.5859 -6.5859 -6.5621 -6.5621 -6.5621 -6.5621 -6.5152 -6.5152 -6.5152 -6.5152 -6.4627 -6.4627 -4.6849 -4.6849 1.8569 1.8569 1.8768 1.8768 2.2200 2.2200 2.3946 2.3946 2.3946 2.3946 3.7561 3.7561 4.0660 4.0660 4.0660 4.0660 6.1222 6.1222 6.1222 6.1222 6.3583 6.3583 6.6390 6.6390 6.6390 6.6390 6.8107 6.8107 6.8107 6.8107 6.8272 6.8272 7.1491 7.1491 7.6990 7.6990 7.7173 7.7173 7.7173 7.7173 10.7210 10.7210 11.4931 11.4931 11.4931 11.4931 12.4046 12.4046 12.7437 12.7437 14.1636 14.1636 14.1636 14.1636 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 0.9516 0.9516 0.8369 0.8369 0.8369 0.8369 0.0000 0.0000 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 0.2449 ( 8837 PWs) bands (ev): -40.0160 -40.0160 -12.4329 -12.4329 -12.2825 -12.2825 -12.2647 -12.2647 -10.7618 -10.7618 -9.3057 -9.3057 -9.2995 -9.2995 -9.2219 -9.2219 -9.2108 -9.2108 -8.7554 -8.7554 -8.5422 -8.5422 -8.4521 -8.4521 -8.1883 -8.1883 -8.1410 -8.1410 -6.5930 -6.5930 -6.5786 -6.5786 -6.5610 -6.5610 -6.5371 -6.5371 -6.5325 -6.5325 -6.4873 -6.4873 -4.4868 -4.4868 1.3637 1.3637 1.7070 1.7070 2.0677 2.0677 2.5185 2.5185 2.6006 2.6006 4.0559 4.0559 4.2745 4.2745 4.9528 4.9528 5.8598 5.8598 5.9162 5.9162 6.3603 6.3603 6.5044 6.5044 6.5118 6.5118 6.7950 6.7950 6.8328 6.8328 6.8947 6.8947 7.5424 7.5424 7.5605 7.5605 7.6188 7.6188 7.7497 7.7497 10.7722 10.7722 11.4417 11.4417 11.6975 11.6975 12.1739 12.1739 12.2482 12.2482 13.8024 13.8024 14.0768 14.0768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3208 0.3208 0.0000 0.0000 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 0.4899 ( 8820 PWs) bands (ev): -40.0160 -40.0160 -12.4448 -12.4448 -12.2988 -12.2988 -12.2596 -12.2596 -10.5021 -10.5021 -9.3214 -9.3214 -9.2832 -9.2832 -9.2219 -9.2219 -9.1782 -9.1782 -9.0137 -9.0137 -8.6943 -8.6943 -8.5234 -8.5234 -8.1668 -8.1668 -8.0671 -8.0671 -6.6014 -6.6014 -6.5978 -6.5978 -6.5800 -6.5800 -6.5768 -6.5768 -6.5472 -6.5472 -6.5203 -6.5203 -4.1784 -4.1784 0.9791 0.9791 1.2775 1.2775 2.1719 2.1719 2.5983 2.5983 2.7462 2.7462 4.6074 4.6074 4.7844 4.7844 5.4019 5.4019 5.5264 5.5264 5.9936 5.9936 6.0304 6.0304 6.4335 6.4335 6.8665 6.8665 7.0075 7.0075 7.0471 7.0471 7.1033 7.1033 7.2651 7.2651 7.2902 7.2902 7.3863 7.3863 8.3651 8.3651 10.4687 10.4687 11.1731 11.1731 11.3414 11.3414 11.9501 11.9501 12.0017 12.0017 13.2197 13.2197 13.3629 13.3629 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 8837 PWs) bands (ev): -40.0160 -40.0160 -12.4329 -12.4329 -12.2825 -12.2825 -12.2647 -12.2647 -10.7618 -10.7618 -9.3057 -9.3057 -9.2995 -9.2995 -9.2219 -9.2219 -9.2108 -9.2108 -8.7554 -8.7554 -8.5422 -8.5422 -8.4521 -8.4521 -8.1883 -8.1883 -8.1410 -8.1410 -6.5930 -6.5930 -6.5786 -6.5786 -6.5610 -6.5610 -6.5371 -6.5371 -6.5325 -6.5325 -6.4873 -6.4873 -4.4868 -4.4868 1.3637 1.3637 1.7070 1.7070 2.0677 2.0677 2.5185 2.5185 2.6006 2.6006 4.0559 4.0559 4.2745 4.2745 4.9528 4.9528 5.8598 5.8598 5.9162 5.9162 6.3603 6.3603 6.5044 6.5044 6.5118 6.5118 6.7950 6.7950 6.8328 6.8328 6.8947 6.8947 7.5424 7.5424 7.5605 7.5605 7.6188 7.6188 7.7497 7.7497 10.7722 10.7722 11.4417 11.4417 11.6975 11.6975 12.1739 12.1739 12.2482 12.2482 13.8024 13.8024 14.0768 14.0768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3208 0.3208 0.0000 0.0000 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 0.2309 0.1633 ( 8864 PWs) bands (ev): -40.0160 -40.0160 -12.4320 -12.4320 -12.2793 -12.2793 -12.2678 -12.2678 -10.7443 -10.7443 -9.3302 -9.3302 -9.2708 -9.2708 -9.2170 -9.2170 -9.2114 -9.2114 -8.7686 -8.7686 -8.5165 -8.5165 -8.4362 -8.4362 -8.2026 -8.2026 -8.1985 -8.1985 -6.5946 -6.5946 -6.5840 -6.5840 -6.5647 -6.5647 -6.5515 -6.5515 -6.5316 -6.5316 -6.4934 -6.4934 -4.4460 -4.4460 1.3224 1.3224 1.5753 1.5753 2.0678 2.0678 2.5018 2.5018 2.7040 2.7040 4.2057 4.2057 4.4177 4.4177 5.0886 5.0886 5.7290 5.7290 6.1169 6.1169 6.2783 6.2783 6.4665 6.4665 6.5297 6.5297 6.7402 6.7402 6.7932 6.7932 6.8252 6.8252 7.4010 7.4010 7.4090 7.4090 7.7188 7.7188 7.8974 7.8974 10.8704 10.8704 11.5328 11.5328 11.6418 11.6418 12.0049 12.0049 12.1687 12.1687 13.7894 13.7894 13.9080 13.9080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8209 0.8209 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 8849 PWs) bands (ev): -40.0160 -40.0160 -12.4368 -12.4368 -12.2888 -12.2888 -12.2640 -12.2640 -10.5836 -10.5836 -9.3212 -9.3212 -9.2422 -9.2422 -9.2154 -9.2154 -9.1914 -9.1914 -8.9018 -8.9018 -8.6305 -8.6305 -8.5185 -8.5185 -8.2231 -8.2231 -8.1463 -8.1463 -6.6119 -6.6119 -6.5928 -6.5928 -6.5894 -6.5894 -6.5649 -6.5649 -6.5618 -6.5618 -6.5167 -6.5167 -4.2159 -4.2159 1.0550 1.0550 1.1944 1.1944 2.1786 2.1786 2.6198 2.6198 2.8115 2.8115 4.6834 4.6834 4.8646 4.8646 5.3719 5.3719 5.7848 5.7848 6.0641 6.0641 6.2280 6.2280 6.4103 6.4103 6.4859 6.4859 6.9037 6.9037 6.9344 6.9344 6.9650 6.9650 7.0720 7.0720 7.0905 7.0905 7.5943 7.5943 8.3410 8.3410 10.8260 10.8260 11.2650 11.2650 11.3416 11.3416 11.9270 11.9270 12.0151 12.0151 13.2209 13.2209 13.2784 13.2784 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 8820 PWs) bands (ev): -40.0160 -40.0160 -12.4403 -12.4403 -12.2939 -12.2939 -12.2624 -12.2624 -10.4896 -10.4896 -9.2947 -9.2947 -9.2498 -9.2498 -9.2115 -9.2115 -9.1670 -9.1670 -9.0426 -9.0426 -8.6783 -8.6783 -8.5444 -8.5444 -8.2263 -8.2263 -8.0998 -8.0998 -6.6123 -6.6123 -6.6059 -6.6059 -6.5897 -6.5897 -6.5833 -6.5833 -6.5467 -6.5467 -6.5414 -6.5414 -4.1143 -4.1143 0.9540 0.9540 1.0995 1.0995 2.1756 2.1756 2.6471 2.6471 2.8564 2.8564 4.9554 4.9554 5.1376 5.1376 5.2931 5.2931 5.5330 5.5330 5.9391 5.9391 6.0910 6.0910 6.6616 6.6616 6.7984 6.7984 6.8204 6.8204 6.9575 6.9575 7.0554 7.0554 7.1246 7.1246 7.2432 7.2432 7.3156 7.3156 8.4670 8.4670 10.6498 10.6498 11.0216 11.0216 11.2865 11.2865 11.9688 11.9688 12.0464 12.0464 12.9117 12.9117 13.0384 13.0384 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 8840 PWs) bands (ev): -40.0160 -40.0160 -12.4378 -12.4378 -12.2906 -12.2906 -12.2637 -12.2637 -10.6127 -10.6127 -9.3177 -9.3177 -9.2694 -9.2694 -9.2184 -9.2184 -9.1976 -9.1976 -8.8932 -8.8932 -8.6224 -8.6224 -8.4904 -8.4904 -8.2188 -8.2188 -8.1074 -8.1074 -6.6073 -6.6073 -6.5850 -6.5850 -6.5733 -6.5733 -6.5618 -6.5618 -6.5491 -6.5491 -6.5143 -6.5143 -4.2790 -4.2790 1.1242 1.1242 1.3137 1.3137 2.1669 2.1669 2.6182 2.6182 2.6882 2.6882 4.3996 4.3996 4.6914 4.6914 5.5162 5.5162 5.8600 5.8600 5.9268 5.9268 6.1693 6.1693 6.4003 6.4003 6.5518 6.5518 6.6565 6.6565 6.8573 6.8573 7.0348 7.0348 7.2855 7.2855 7.3333 7.3333 7.5151 7.5151 8.2312 8.2312 10.8188 10.8188 11.3623 11.3623 11.6023 11.6023 11.8932 11.8932 12.0291 12.0291 13.3252 13.3252 13.5236 13.5236 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 8820 PWs) bands (ev): -40.0160 -40.0160 -12.4448 -12.4448 -12.2988 -12.2988 -12.2596 -12.2596 -10.5021 -10.5021 -9.3214 -9.3214 -9.2832 -9.2832 -9.2219 -9.2219 -9.1782 -9.1782 -9.0137 -9.0137 -8.6943 -8.6943 -8.5234 -8.5234 -8.1668 -8.1668 -8.0671 -8.0671 -6.6014 -6.6014 -6.5978 -6.5978 -6.5800 -6.5800 -6.5768 -6.5768 -6.5472 -6.5472 -6.5203 -6.5203 -4.1784 -4.1784 0.9791 0.9791 1.2775 1.2775 2.1719 2.1719 2.5983 2.5983 2.7462 2.7462 4.6074 4.6074 4.7844 4.7844 5.4019 5.4019 5.5264 5.5264 5.9936 5.9936 6.0304 6.0304 6.4335 6.4335 6.8665 6.8665 7.0075 7.0075 7.0471 7.0471 7.1033 7.1033 7.2651 7.2651 7.2902 7.2902 7.3863 7.3863 8.3651 8.3651 10.4687 10.4687 11.1731 11.1731 11.3414 11.3414 11.9501 11.9501 12.0017 12.0017 13.2197 13.2197 13.3629 13.3629 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 8849 PWs) bands (ev): -40.0160 -40.0160 -12.4368 -12.4368 -12.2888 -12.2888 -12.2640 -12.2640 -10.5836 -10.5836 -9.3212 -9.3212 -9.2422 -9.2422 -9.2154 -9.2154 -9.1914 -9.1914 -8.9018 -8.9018 -8.6305 -8.6305 -8.5185 -8.5185 -8.2231 -8.2231 -8.1463 -8.1463 -6.6119 -6.6119 -6.5928 -6.5928 -6.5894 -6.5894 -6.5649 -6.5649 -6.5618 -6.5618 -6.5167 -6.5167 -4.2159 -4.2159 1.0550 1.0550 1.1944 1.1944 2.1786 2.1786 2.6198 2.6198 2.8115 2.8115 4.6834 4.6834 4.8646 4.8646 5.3719 5.3719 5.7848 5.7848 6.0641 6.0641 6.2280 6.2280 6.4103 6.4103 6.4859 6.4859 6.9037 6.9037 6.9344 6.9344 6.9650 6.9650 7.0720 7.0720 7.0905 7.0905 7.5943 7.5943 8.3410 8.3410 10.8260 10.8260 11.2650 11.2650 11.3416 11.3416 11.9270 11.9270 12.0151 12.0151 13.2209 13.2209 13.2784 13.2784 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 8852 PWs) bands (ev): -40.0160 -40.0160 -12.4302 -12.4302 -12.2753 -12.2753 -12.2677 -12.2677 -10.6212 -10.6212 -9.2919 -9.2919 -9.2139 -9.2139 -9.2011 -9.2011 -9.1916 -9.1916 -8.7640 -8.7640 -8.5646 -8.5646 -8.5248 -8.5248 -8.4382 -8.4382 -8.1941 -8.1941 -6.6273 -6.6273 -6.6100 -6.6100 -6.6008 -6.6008 -6.5875 -6.5875 -6.5676 -6.5676 -6.5112 -6.5112 -4.1762 -4.1762 1.0108 1.0108 1.0153 1.0153 2.2552 2.2552 2.7076 2.7076 2.9979 2.9979 4.9786 4.9786 5.0808 5.0808 5.2596 5.2596 5.9286 5.9286 6.0719 6.0719 6.1087 6.1087 6.5883 6.5883 6.6231 6.6231 6.6308 6.6308 6.6392 6.6392 6.9084 6.9084 6.9449 6.9449 7.2191 7.2191 7.7313 7.7313 8.3879 8.3879 10.4715 10.4715 11.1958 11.1958 11.2477 11.2477 12.0146 12.0146 12.0429 12.0429 13.0360 13.0360 13.2125 13.2125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6474 0.6474 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 8822 PWs) bands (ev): -40.0160 -40.0160 -12.4316 -12.4316 -12.2781 -12.2781 -12.2681 -12.2681 -10.5701 -10.5701 -9.2620 -9.2620 -9.2150 -9.2150 -9.1888 -9.1888 -9.1794 -9.1794 -8.8762 -8.8762 -8.6266 -8.6266 -8.5654 -8.5654 -8.3855 -8.3855 -8.1559 -8.1559 -6.6246 -6.6246 -6.6189 -6.6189 -6.5983 -6.5983 -6.5969 -6.5969 -6.5646 -6.5646 -6.5250 -6.5250 -4.1130 -4.1130 0.9428 0.9428 0.9779 0.9779 2.2476 2.2476 2.7145 2.7145 3.0213 3.0213 4.9670 4.9670 5.3465 5.3465 5.5425 5.5425 5.5782 5.5782 6.1616 6.1616 6.1773 6.1773 6.3851 6.3851 6.4205 6.4205 6.5587 6.5587 6.8938 6.8938 6.9984 6.9984 7.0027 7.0027 7.3675 7.3675 7.5952 7.5952 8.4255 8.4255 10.4664 10.4664 11.0835 11.0835 11.2533 11.2533 12.0239 12.0239 12.0880 12.0880 12.8245 12.8245 12.9938 12.9938 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 8820 PWs) bands (ev): -40.0160 -40.0160 -12.4403 -12.4403 -12.2939 -12.2939 -12.2624 -12.2624 -10.4896 -10.4896 -9.2947 -9.2947 -9.2498 -9.2498 -9.2115 -9.2115 -9.1670 -9.1670 -9.0426 -9.0426 -8.6783 -8.6783 -8.5444 -8.5444 -8.2263 -8.2263 -8.0998 -8.0998 -6.6123 -6.6123 -6.6059 -6.6059 -6.5897 -6.5897 -6.5833 -6.5833 -6.5467 -6.5467 -6.5414 -6.5414 -4.1143 -4.1143 0.9540 0.9540 1.0995 1.0995 2.1756 2.1756 2.6471 2.6471 2.8564 2.8564 4.9554 4.9554 5.1376 5.1376 5.2931 5.2931 5.5330 5.5330 5.9391 5.9391 6.0910 6.0910 6.6616 6.6616 6.7984 6.7984 6.8204 6.8204 6.9575 6.9575 7.0554 7.0554 7.1246 7.1246 7.2432 7.2432 7.3156 7.3156 8.4670 8.4670 10.6498 10.6498 11.0216 11.0216 11.2865 11.2865 11.9688 11.9688 12.0464 12.0464 12.9117 12.9117 13.0384 13.0384 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 8849 PWs) bands (ev): -40.0160 -40.0160 -12.4368 -12.4368 -12.2888 -12.2888 -12.2640 -12.2640 -10.5836 -10.5836 -9.3212 -9.3212 -9.2422 -9.2422 -9.2154 -9.2154 -9.1914 -9.1914 -8.9018 -8.9018 -8.6305 -8.6305 -8.5185 -8.5185 -8.2231 -8.2231 -8.1463 -8.1463 -6.6119 -6.6119 -6.5928 -6.5928 -6.5894 -6.5894 -6.5649 -6.5649 -6.5618 -6.5618 -6.5167 -6.5167 -4.2159 -4.2159 1.0550 1.0550 1.1944 1.1944 2.1786 2.1786 2.6198 2.6198 2.8115 2.8115 4.6834 4.6834 4.8646 4.8646 5.3719 5.3719 5.7848 5.7848 6.0641 6.0641 6.2280 6.2280 6.4103 6.4103 6.4859 6.4859 6.9037 6.9037 6.9344 6.9344 6.9650 6.9650 7.0720 7.0720 7.0905 7.0905 7.5943 7.5943 8.3410 8.3410 10.8260 10.8260 11.2650 11.2650 11.3416 11.3416 11.9270 11.9270 12.0151 12.0151 13.2209 13.2209 13.2784 13.2784 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 8840 PWs) bands (ev): -40.0160 -40.0160 -12.4378 -12.4378 -12.2906 -12.2906 -12.2637 -12.2637 -10.6127 -10.6127 -9.3177 -9.3177 -9.2694 -9.2694 -9.2184 -9.2184 -9.1976 -9.1976 -8.8932 -8.8932 -8.6224 -8.6224 -8.4904 -8.4904 -8.2188 -8.2188 -8.1074 -8.1074 -6.6073 -6.6073 -6.5850 -6.5850 -6.5733 -6.5733 -6.5618 -6.5618 -6.5491 -6.5491 -6.5143 -6.5143 -4.2790 -4.2790 1.1242 1.1242 1.3137 1.3137 2.1669 2.1669 2.6182 2.6182 2.6882 2.6882 4.3996 4.3996 4.6914 4.6914 5.5162 5.5162 5.8600 5.8600 5.9268 5.9268 6.1693 6.1693 6.4003 6.4003 6.5518 6.5518 6.6565 6.6565 6.8573 6.8573 7.0348 7.0348 7.2855 7.2855 7.3333 7.3333 7.5151 7.5151 8.2312 8.2312 10.8188 10.8188 11.3623 11.3623 11.6023 11.6023 11.8932 11.8932 12.0291 12.0291 13.3252 13.3252 13.5236 13.5236 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 8821 PWs) bands (ev): -40.0160 -40.0160 -12.4344 -12.4344 -12.2839 -12.2839 -12.2669 -12.2669 -10.5401 -10.5401 -9.2767 -9.2767 -9.2106 -9.2106 -9.2003 -9.2003 -9.1806 -9.1806 -8.9645 -8.9645 -8.6340 -8.6340 -8.5495 -8.5495 -8.3303 -8.3303 -8.1309 -8.1309 -6.6202 -6.6202 -6.6129 -6.6129 -6.5950 -6.5950 -6.5873 -6.5873 -6.5582 -6.5582 -6.5354 -6.5354 -4.1130 -4.1130 0.9751 0.9751 1.0005 1.0005 2.1981 2.1981 2.7095 2.7095 2.9291 2.9291 5.1047 5.1047 5.1794 5.1794 5.3504 5.3504 5.7140 5.7140 6.0625 6.0625 6.1331 6.1331 6.5129 6.5129 6.5226 6.5226 6.7292 6.7292 6.8467 6.8467 6.9373 6.9373 7.1157 7.1157 7.2362 7.2362 7.4496 7.4496 8.4543 8.4543 10.7633 10.7633 11.0431 11.0431 11.2431 11.2431 12.0059 12.0059 12.0524 12.0524 12.8665 12.8665 12.9095 12.9095 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 8820 PWs) bands (ev): -40.0160 -40.0160 -12.4403 -12.4403 -12.2939 -12.2939 -12.2624 -12.2624 -10.4896 -10.4896 -9.2947 -9.2947 -9.2498 -9.2498 -9.2115 -9.2115 -9.1670 -9.1670 -9.0426 -9.0426 -8.6783 -8.6783 -8.5444 -8.5444 -8.2263 -8.2263 -8.0998 -8.0998 -6.6123 -6.6123 -6.6059 -6.6059 -6.5897 -6.5897 -6.5833 -6.5833 -6.5467 -6.5467 -6.5414 -6.5414 -4.1143 -4.1143 0.9540 0.9540 1.0995 1.0995 2.1756 2.1756 2.6471 2.6471 2.8564 2.8564 4.9554 4.9554 5.1376 5.1376 5.2931 5.2931 5.5330 5.5330 5.9391 5.9391 6.0910 6.0910 6.6616 6.6616 6.7984 6.7984 6.8204 6.8204 6.9575 6.9575 7.0554 7.0554 7.1246 7.1246 7.2432 7.2432 7.3156 7.3156 8.4670 8.4670 10.6498 10.6498 11.0216 11.0216 11.2865 11.2865 11.9688 11.9688 12.0464 12.0464 12.9117 12.9117 13.0384 13.0384 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 8821 PWs) bands (ev): -40.0160 -40.0160 -12.4344 -12.4344 -12.2839 -12.2839 -12.2669 -12.2669 -10.5401 -10.5401 -9.2767 -9.2767 -9.2106 -9.2106 -9.2003 -9.2003 -9.1806 -9.1806 -8.9645 -8.9645 -8.6340 -8.6340 -8.5495 -8.5495 -8.3303 -8.3303 -8.1309 -8.1309 -6.6202 -6.6202 -6.6129 -6.6129 -6.5950 -6.5950 -6.5873 -6.5873 -6.5582 -6.5582 -6.5354 -6.5354 -4.1130 -4.1130 0.9751 0.9751 1.0005 1.0005 2.1981 2.1981 2.7095 2.7095 2.9291 2.9291 5.1047 5.1047 5.1794 5.1794 5.3504 5.3504 5.7140 5.7140 6.0625 6.0625 6.1331 6.1331 6.5129 6.5129 6.5226 6.5226 6.7292 6.7292 6.8467 6.8467 6.9373 6.9373 7.1157 7.1157 7.2362 7.2362 7.4496 7.4496 8.4543 8.4543 10.7633 10.7633 11.0431 11.0431 11.2431 11.2431 12.0059 12.0059 12.0524 12.0524 12.8665 12.8665 12.9095 12.9095 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 8822 PWs) bands (ev): -40.0160 -40.0160 -12.4316 -12.4316 -12.2781 -12.2781 -12.2681 -12.2681 -10.5701 -10.5701 -9.2620 -9.2620 -9.2150 -9.2150 -9.1888 -9.1888 -9.1794 -9.1794 -8.8762 -8.8762 -8.6266 -8.6266 -8.5654 -8.5654 -8.3855 -8.3855 -8.1559 -8.1559 -6.6246 -6.6246 -6.6189 -6.6189 -6.5983 -6.5983 -6.5969 -6.5969 -6.5646 -6.5646 -6.5250 -6.5250 -4.1130 -4.1130 0.9428 0.9428 0.9779 0.9779 2.2476 2.2476 2.7145 2.7145 3.0213 3.0213 4.9670 4.9670 5.3465 5.3465 5.5425 5.5425 5.5782 5.5782 6.1616 6.1616 6.1773 6.1773 6.3851 6.3851 6.4205 6.4205 6.5587 6.5587 6.8938 6.8938 6.9984 6.9984 7.0027 7.0027 7.3675 7.3675 7.5952 7.5952 8.4255 8.4255 10.4664 10.4664 11.0835 11.0835 11.2533 11.2533 12.0239 12.0239 12.0880 12.0880 12.8245 12.8245 12.9938 12.9938 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 0.0000 0.0000 0.0000 0.0000 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 7.7395 ev ! total energy = -594.59363816 Ry Harris-Foulkes estimate = -594.59363816 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.74235568 Ry hartree contribution = 138.96228818 Ry xc contribution = -139.38377194 Ry ewald contribution = -425.42959328 Ry smearing contrib. (-TS) = -0.00020544 Ry convergence has been achieved in 14 iterations Writing output data file NaPb2IO6.save init_run : 2.82s CPU 2.92s WALL ( 1 calls) electrons : 99.90s CPU 100.94s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.05s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 84.68s CPU 85.57s WALL ( 14 calls) sum_band : 13.78s CPU 13.89s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 1.29s CPU 1.33s WALL ( 15 calls) mix_rho : 0.07s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.29s WALL ( 551 calls) cegterg : 81.68s CPU 82.48s WALL ( 266 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.20s WALL ( 266 calls) addusdens : 1.04s CPU 1.06s WALL ( 14 calls) Called by *egterg: h_psi : 54.34s CPU 54.91s WALL ( 1130 calls) s_psi : 3.49s CPU 3.48s WALL ( 1130 calls) g_psi : 0.10s CPU 0.12s WALL ( 845 calls) cdiaghg : 15.18s CPU 15.35s WALL ( 1111 calls) cegterg:over : 3.34s CPU 3.31s WALL ( 845 calls) cegterg:upda : 2.89s CPU 2.92s WALL ( 845 calls) cegterg:last : 1.04s CPU 1.07s WALL ( 266 calls) cdiaghg:chol : 0.89s CPU 0.91s WALL ( 1111 calls) cdiaghg:inve : 0.66s CPU 0.68s WALL ( 1111 calls) cdiaghg:para : 1.16s CPU 1.16s WALL ( 2222 calls) Called by h_psi: h_psi:vloc : 47.30s CPU 47.88s WALL ( 1130 calls) h_psi:vnl : 6.83s CPU 6.82s WALL ( 1130 calls) add_vuspsi : 3.43s CPU 3.45s WALL ( 1130 calls) General routines calbec : 4.68s CPU 4.65s WALL ( 1396 calls) fft : 0.16s CPU 0.17s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 53.52s CPU 54.16s WALL ( 312684 calls) interpolate : 0.09s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 17.30s CPU 17.52s WALL ( 313249 calls) PWSCF : 1m47.66s CPU 1m50.62s WALL This run was terminated on: 11:19:52 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=