Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:20 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 151 89 24 7336 3303 475 Max 152 90 25 7340 3319 477 Sum 5437 3205 871 264187 119197 17153 bravais-lattice index = 14 lattice parameter (alat) = 12.0261 a.u. unit-cell volume = 1229.8837 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 12.026143 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Pd 18.00 106.42000 Pd( 1.00) Cs 9.00 132.90550 Cs( 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: 264187 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 119197 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 836, 94) NL pseudopotentials 1.54 Mb ( 418, 242) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7340) G-vector shells 0.01 Mb ( 1216) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.80 Mb ( 836, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.69 Mb ( 242, 2, 94) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 77.92324, renormalised to 78.00000 Starting wfc are 88 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 5.5 secs per-process dynamical memory: 128.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 16.7 secs total energy = -630.43325653 Ry Harris-Foulkes estimate = -631.40234979 Ry estimated scf accuracy < 1.26544966 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.4 total cpu time spent up to now is 28.6 secs total energy = -630.35449442 Ry Harris-Foulkes estimate = -631.88084255 Ry estimated scf accuracy < 3.79921688 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 2.0 total cpu time spent up to now is 38.6 secs total energy = -631.05346252 Ry Harris-Foulkes estimate = -631.09409817 Ry estimated scf accuracy < 0.09264816 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 4.8 total cpu time spent up to now is 49.8 secs total energy = -631.07419755 Ry Harris-Foulkes estimate = -631.07650652 Ry estimated scf accuracy < 0.00611480 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-06, avg # of iterations = 4.4 total cpu time spent up to now is 62.0 secs total energy = -631.07567002 Ry Harris-Foulkes estimate = -631.07564244 Ry estimated scf accuracy < 0.00007235 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-08, avg # of iterations = 4.0 total cpu time spent up to now is 74.9 secs total energy = -631.07570620 Ry Harris-Foulkes estimate = -631.07570538 Ry estimated scf accuracy < 0.00000237 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 86.5 secs total energy = -631.07570703 Ry Harris-Foulkes estimate = -631.07570704 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 4.0 total cpu time spent up to now is 98.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14841 PWs) bands (ev): -82.5374 -82.5374 -51.3186 -51.3186 -46.8345 -46.8345 -46.8345 -46.8345 -18.8455 -18.8455 -18.4463 -18.4463 -18.4463 -18.4463 -18.2830 -18.2830 -18.2399 -18.2399 -18.2399 -18.2399 -14.1285 -14.1285 -14.0878 -14.0878 -3.5591 -3.5591 -2.9974 -2.9974 -2.9452 -2.9452 -2.9452 -2.9452 -2.8037 -2.8037 -2.8037 -2.8037 -1.7924 -1.7924 -1.7924 -1.7924 -1.7522 -1.7522 -1.2732 -1.2732 -0.7568 -0.7568 -0.7568 -0.7568 -0.4004 -0.4004 -0.1426 -0.1426 -0.1426 -0.1426 0.7245 0.7245 0.7245 0.7245 0.7535 0.7535 0.8719 0.8719 1.0938 1.0938 1.0938 1.0938 1.2707 1.2707 1.3022 1.3022 1.3022 1.3022 2.7575 2.7575 2.7575 2.7575 2.8682 2.8682 5.5903 5.5903 5.5903 5.5903 9.1841 9.1841 10.2421 10.2421 10.2421 10.2421 10.9693 10.9693 10.9693 10.9693 10.9940 10.9940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 14875 PWs) bands (ev): -82.5375 -82.5375 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8352 -18.8352 -18.4484 -18.4484 -18.4484 -18.4484 -18.2852 -18.2852 -18.2445 -18.2445 -18.2380 -18.2380 -14.1303 -14.1303 -14.0984 -14.0984 -3.4575 -3.4575 -3.0740 -3.0740 -2.9513 -2.9513 -2.8739 -2.8739 -2.7360 -2.7360 -2.6220 -2.6220 -1.8058 -1.8058 -1.7780 -1.7780 -1.6984 -1.6984 -1.2819 -1.2819 -0.9308 -0.9308 -0.8283 -0.8283 -0.4325 -0.4325 -0.2069 -0.2069 -0.1664 -0.1664 0.7244 0.7244 0.7280 0.7280 0.7559 0.7559 0.8394 0.8394 0.9689 0.9689 1.0642 1.0642 1.2591 1.2591 1.2882 1.2882 1.3102 1.3102 2.6908 2.6908 2.7278 2.7278 2.8489 2.8489 5.5655 5.5655 5.5658 5.5658 9.6011 9.6011 10.5254 10.5254 10.5321 10.5321 11.0363 11.0363 11.2341 11.2341 11.2560 11.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 14863 PWs) bands (ev): -82.5374 -82.5374 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8180 -18.8180 -18.4517 -18.4517 -18.4517 -18.4517 -18.2923 -18.2923 -18.2495 -18.2495 -18.2351 -18.2351 -14.1302 -14.1302 -14.1184 -14.1184 -3.2896 -3.2896 -3.0711 -3.0711 -2.9813 -2.9813 -2.8703 -2.8703 -2.5571 -2.5571 -2.1575 -2.1575 -1.8676 -1.8676 -1.8332 -1.8332 -1.6401 -1.6401 -1.4492 -1.4492 -1.1107 -1.1107 -0.8890 -0.8890 -0.5700 -0.5700 -0.3190 -0.3190 -0.2309 -0.2309 0.6553 0.6553 0.6921 0.6921 0.7063 0.7063 0.7787 0.7787 0.9596 0.9596 1.1041 1.1041 1.2273 1.2273 1.2567 1.2567 1.2795 1.2795 2.5793 2.5793 2.6801 2.6801 2.8221 2.8221 5.5263 5.5263 5.5272 5.5272 10.4677 10.4677 11.1369 11.1369 11.2686 11.2686 11.2801 11.2801 11.7916 11.7916 11.8286 11.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 14875 PWs) bands (ev): -82.5375 -82.5375 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8352 -18.8352 -18.4484 -18.4484 -18.4484 -18.4484 -18.2852 -18.2852 -18.2445 -18.2445 -18.2380 -18.2380 -14.1303 -14.1303 -14.0984 -14.0984 -3.4575 -3.4575 -3.0740 -3.0740 -2.9513 -2.9513 -2.8739 -2.8739 -2.7360 -2.7360 -2.6220 -2.6220 -1.8058 -1.8058 -1.7780 -1.7780 -1.6984 -1.6984 -1.2819 -1.2819 -0.9308 -0.9308 -0.8283 -0.8283 -0.4325 -0.4325 -0.2069 -0.2069 -0.1664 -0.1664 0.7244 0.7244 0.7280 0.7280 0.7559 0.7559 0.8394 0.8394 0.9689 0.9689 1.0642 1.0642 1.2591 1.2591 1.2882 1.2882 1.3102 1.3102 2.6908 2.6908 2.7278 2.7278 2.8489 2.8489 5.5655 5.5655 5.5658 5.5658 9.6011 9.6011 10.5254 10.5254 10.5321 10.5321 11.0363 11.0363 11.2341 11.2341 11.2560 11.2560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 14860 PWs) bands (ev): -82.5375 -82.5375 -51.3186 -51.3186 -46.8345 -46.8345 -46.8345 -46.8345 -18.8319 -18.8319 -18.4524 -18.4524 -18.4458 -18.4458 -18.2852 -18.2852 -18.2431 -18.2431 -18.2412 -18.2412 -14.1312 -14.1312 -14.1015 -14.1015 -3.4214 -3.4214 -3.1025 -3.1025 -2.9312 -2.9312 -2.8811 -2.8811 -2.6422 -2.6422 -2.6225 -2.6225 -1.8355 -1.8355 -1.7621 -1.7621 -1.6657 -1.6657 -1.2784 -1.2784 -0.9650 -0.9650 -0.8759 -0.8759 -0.4323 -0.4323 -0.2097 -0.2097 -0.1996 -0.1996 0.6949 0.6949 0.7311 0.7311 0.7614 0.7614 0.8227 0.8227 0.9927 0.9927 1.0152 1.0152 1.2542 1.2542 1.2950 1.2950 1.2992 1.2992 2.6734 2.6734 2.7100 2.7100 2.8437 2.8437 5.5123 5.5123 5.5952 5.5952 9.6949 9.6949 10.4437 10.4437 10.7998 10.7998 10.9130 10.9130 11.4264 11.4264 11.4583 11.4583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 14876 PWs) bands (ev): -82.5375 -82.5375 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8169 -18.8169 -18.4563 -18.4563 -18.4477 -18.4477 -18.2891 -18.2891 -18.2486 -18.2486 -18.2393 -18.2393 -14.1329 -14.1329 -14.1173 -14.1173 -3.2642 -3.2642 -3.1284 -3.1284 -2.9447 -2.9447 -2.8613 -2.8613 -2.4912 -2.4912 -2.2584 -2.2584 -1.9349 -1.9349 -1.7548 -1.7548 -1.6177 -1.6177 -1.2992 -1.2992 -1.1846 -1.1846 -0.9751 -0.9751 -0.5035 -0.5035 -0.3361 -0.3361 -0.2572 -0.2572 0.6455 0.6455 0.6712 0.6712 0.7574 0.7574 0.8204 0.8204 0.9207 0.9207 1.0269 1.0269 1.2275 1.2275 1.2737 1.2737 1.2818 1.2818 2.5840 2.5840 2.6580 2.6580 2.8181 2.8181 5.4567 5.4567 5.5722 5.5722 10.3729 10.3729 10.8439 10.8439 10.9656 10.9656 11.5728 11.5728 11.7386 11.7386 12.0337 12.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 14861 PWs) bands (ev): -82.5374 -82.5374 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8109 -18.8109 -18.4551 -18.4551 -18.4514 -18.4514 -18.2912 -18.2912 -18.2506 -18.2506 -18.2381 -18.2381 -14.1299 -14.1299 -14.1269 -14.1269 -3.2276 -3.2276 -3.0856 -3.0856 -2.9383 -2.9383 -2.8812 -2.8812 -2.4092 -2.4092 -2.0398 -2.0398 -1.9717 -1.9717 -1.7384 -1.7384 -1.5901 -1.5901 -1.5539 -1.5539 -1.1584 -1.1584 -1.0129 -1.0129 -0.5667 -0.5667 -0.3731 -0.3731 -0.2894 -0.2894 0.6771 0.6771 0.7143 0.7143 0.7332 0.7332 0.7721 0.7721 0.8890 0.8890 1.0206 1.0206 1.2185 1.2185 1.2559 1.2559 1.2830 1.2830 2.5587 2.5587 2.6328 2.6328 2.8049 2.8049 5.4751 5.4751 5.5294 5.5294 10.7998 10.7998 11.1400 11.1400 11.3768 11.3768 11.5660 11.5660 11.8178 11.8178 12.0862 12.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 14883 PWs) bands (ev): -82.5375 -82.5375 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8226 -18.8226 -18.4518 -18.4518 -18.4501 -18.4501 -18.2880 -18.2880 -18.2483 -18.2483 -18.2378 -18.2378 -14.1319 -14.1319 -14.1116 -14.1116 -3.3256 -3.3256 -3.1106 -3.1106 -2.9566 -2.9566 -2.8557 -2.8557 -2.5932 -2.5932 -2.3709 -2.3709 -1.8827 -1.8827 -1.7571 -1.7571 -1.6427 -1.6427 -1.2553 -1.2553 -1.1434 -1.1434 -0.9398 -0.9398 -0.4829 -0.4829 -0.3006 -0.3006 -0.2150 -0.2150 0.6584 0.6584 0.7398 0.7398 0.7736 0.7736 0.8342 0.8342 0.9066 0.9066 0.9995 0.9995 1.2414 1.2414 1.2704 1.2704 1.3019 1.3019 2.6233 2.6233 2.6772 2.6772 2.8250 2.8250 5.5248 5.5248 5.5412 5.5412 10.1356 10.1356 10.7867 10.7867 11.1491 11.1491 11.1635 11.1635 11.5495 11.5495 11.6737 11.6737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 14863 PWs) bands (ev): -82.5374 -82.5374 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8180 -18.8180 -18.4517 -18.4517 -18.4517 -18.4517 -18.2923 -18.2923 -18.2495 -18.2495 -18.2351 -18.2351 -14.1302 -14.1302 -14.1184 -14.1184 -3.2896 -3.2896 -3.0711 -3.0711 -2.9813 -2.9813 -2.8703 -2.8703 -2.5571 -2.5571 -2.1575 -2.1575 -1.8676 -1.8676 -1.8332 -1.8332 -1.6401 -1.6401 -1.4492 -1.4492 -1.1107 -1.1107 -0.8890 -0.8890 -0.5700 -0.5700 -0.3190 -0.3190 -0.2309 -0.2309 0.6553 0.6553 0.6921 0.6921 0.7063 0.7063 0.7787 0.7787 0.9596 0.9596 1.1041 1.1041 1.2273 1.2273 1.2567 1.2567 1.2795 1.2795 2.5793 2.5793 2.6801 2.6801 2.8221 2.8221 5.5263 5.5263 5.5272 5.5272 10.4677 10.4677 11.1369 11.1369 11.2686 11.2686 11.2801 11.2801 11.7916 11.7916 11.8286 11.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 14876 PWs) bands (ev): -82.5375 -82.5375 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8169 -18.8169 -18.4563 -18.4563 -18.4477 -18.4477 -18.2891 -18.2891 -18.2486 -18.2486 -18.2393 -18.2393 -14.1329 -14.1329 -14.1173 -14.1173 -3.2642 -3.2642 -3.1284 -3.1284 -2.9447 -2.9447 -2.8613 -2.8613 -2.4912 -2.4912 -2.2584 -2.2584 -1.9349 -1.9349 -1.7548 -1.7548 -1.6177 -1.6177 -1.2992 -1.2992 -1.1846 -1.1846 -0.9751 -0.9751 -0.5035 -0.5035 -0.3361 -0.3361 -0.2572 -0.2572 0.6455 0.6455 0.6712 0.6712 0.7574 0.7574 0.8204 0.8204 0.9207 0.9207 1.0269 1.0269 1.2275 1.2275 1.2737 1.2737 1.2818 1.2818 2.5840 2.5840 2.6580 2.6580 2.8181 2.8181 5.4567 5.4567 5.5722 5.5722 10.3729 10.3729 10.8439 10.8439 10.9656 10.9656 11.5728 11.5728 11.7386 11.7387 12.0337 12.0337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 14868 PWs) bands (ev): -82.5374 -82.5374 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8090 -18.8090 -18.4620 -18.4620 -18.4449 -18.4449 -18.2895 -18.2895 -18.2486 -18.2486 -18.2432 -18.2432 -14.1357 -14.1357 -14.1235 -14.1235 -3.1870 -3.1870 -3.1469 -3.1469 -2.9257 -2.9257 -2.8573 -2.8573 -2.2330 -2.2330 -2.2104 -2.2104 -2.0010 -2.0010 -1.8015 -1.8015 -1.5886 -1.5886 -1.3221 -1.3221 -1.2392 -1.2392 -1.0011 -1.0011 -0.4944 -0.4944 -0.3917 -0.3917 -0.3552 -0.3552 0.5804 0.5804 0.6382 0.6382 0.7053 0.7053 0.7363 0.7363 0.9981 0.9981 1.0749 1.0749 1.2010 1.2010 1.2502 1.2502 1.2872 1.2872 2.5185 2.5185 2.6342 2.6342 2.8138 2.8138 5.3619 5.3619 5.6023 5.6023 10.5757 10.5757 10.7845 10.7845 10.8014 10.8014 11.5854 11.5854 12.1452 12.1452 12.5175 12.5182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 14879 PWs) bands (ev): -82.5375 -82.5375 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8052 -18.8052 -18.4613 -18.4613 -18.4473 -18.4473 -18.2901 -18.2901 -18.2498 -18.2498 -18.2431 -18.2431 -14.1345 -14.1345 -14.1288 -14.1288 -3.2000 -3.2000 -3.0823 -3.0823 -2.9093 -2.9093 -2.8692 -2.8692 -2.1891 -2.1891 -2.0926 -2.0926 -2.0148 -2.0148 -1.7679 -1.7679 -1.5929 -1.5929 -1.4233 -1.4233 -1.2913 -1.2913 -1.0330 -1.0330 -0.5096 -0.5096 -0.4324 -0.4324 -0.3813 -0.3813 0.6224 0.6224 0.6728 0.6728 0.7127 0.7127 0.7444 0.7444 0.9297 0.9297 1.0385 1.0385 1.1980 1.1980 1.2451 1.2451 1.2889 1.2889 2.5159 2.5159 2.6085 2.6085 2.8008 2.8008 5.3742 5.3742 5.5759 5.5759 10.8879 10.8879 11.0357 11.0357 11.0720 11.0720 11.2876 11.2876 11.8803 11.8803 12.5156 12.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 14861 PWs) bands (ev): -82.5374 -82.5374 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8109 -18.8109 -18.4551 -18.4551 -18.4514 -18.4514 -18.2912 -18.2912 -18.2506 -18.2506 -18.2381 -18.2381 -14.1299 -14.1299 -14.1269 -14.1269 -3.2276 -3.2276 -3.0856 -3.0856 -2.9383 -2.9383 -2.8812 -2.8812 -2.4092 -2.4092 -2.0398 -2.0398 -1.9717 -1.9717 -1.7384 -1.7384 -1.5901 -1.5901 -1.5539 -1.5539 -1.1584 -1.1584 -1.0129 -1.0129 -0.5667 -0.5667 -0.3731 -0.3731 -0.2894 -0.2894 0.6771 0.6771 0.7143 0.7143 0.7332 0.7332 0.7721 0.7721 0.8890 0.8890 1.0206 1.0206 1.2185 1.2185 1.2559 1.2559 1.2830 1.2830 2.5587 2.5587 2.6328 2.6328 2.8049 2.8049 5.4751 5.4751 5.5294 5.5294 10.7998 10.7998 11.1400 11.1400 11.3768 11.3768 11.5660 11.5660 11.8178 11.8178 12.0862 12.0862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 14876 PWs) bands (ev): -82.5375 -82.5375 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8169 -18.8169 -18.4563 -18.4563 -18.4477 -18.4477 -18.2891 -18.2891 -18.2486 -18.2486 -18.2393 -18.2393 -14.1329 -14.1329 -14.1173 -14.1173 -3.2642 -3.2642 -3.1284 -3.1284 -2.9447 -2.9447 -2.8613 -2.8613 -2.4912 -2.4912 -2.2584 -2.2584 -1.9349 -1.9349 -1.7548 -1.7548 -1.6177 -1.6177 -1.2992 -1.2992 -1.1846 -1.1846 -0.9751 -0.9751 -0.5035 -0.5035 -0.3361 -0.3361 -0.2572 -0.2572 0.6455 0.6455 0.6712 0.6712 0.7574 0.7574 0.8204 0.8204 0.9207 0.9207 1.0269 1.0269 1.2275 1.2275 1.2737 1.2737 1.2818 1.2818 2.5840 2.5840 2.6580 2.6580 2.8181 2.8181 5.4567 5.4567 5.5722 5.5722 10.3729 10.3729 10.8439 10.8439 10.9656 10.9656 11.5728 11.5728 11.7386 11.7386 12.0335 12.0339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0000 ( 14883 PWs) bands (ev): -82.5375 -82.5375 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8226 -18.8226 -18.4518 -18.4518 -18.4501 -18.4501 -18.2880 -18.2880 -18.2483 -18.2483 -18.2378 -18.2378 -14.1319 -14.1319 -14.1116 -14.1116 -3.3256 -3.3256 -3.1106 -3.1106 -2.9566 -2.9566 -2.8557 -2.8557 -2.5932 -2.5932 -2.3709 -2.3709 -1.8827 -1.8827 -1.7571 -1.7571 -1.6427 -1.6427 -1.2553 -1.2553 -1.1434 -1.1434 -0.9398 -0.9398 -0.4829 -0.4829 -0.3006 -0.3006 -0.2150 -0.2150 0.6584 0.6584 0.7398 0.7398 0.7736 0.7736 0.8342 0.8342 0.9066 0.9066 0.9995 0.9995 1.2414 1.2414 1.2704 1.2704 1.3019 1.3019 2.6233 2.6233 2.6772 2.6772 2.8250 2.8250 5.5248 5.5248 5.5412 5.5412 10.1356 10.1356 10.7867 10.7867 11.1491 11.1491 11.1635 11.1635 11.5495 11.5496 11.6737 11.6737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 14852 PWs) bands (ev): -82.5374 -82.5374 -51.3186 -51.3186 -46.8345 -46.8345 -46.8345 -46.8345 -18.8074 -18.8074 -18.4588 -18.4588 -18.4492 -18.4492 -18.2898 -18.2898 -18.2497 -18.2497 -18.2422 -18.2422 -14.1331 -14.1331 -14.1277 -14.1277 -3.2017 -3.2017 -3.0974 -3.0974 -2.9202 -2.9202 -2.8672 -2.8672 -2.2774 -2.2774 -2.1054 -2.1054 -2.0055 -2.0055 -1.7239 -1.7239 -1.5812 -1.5812 -1.4266 -1.4266 -1.2771 -1.2771 -1.0576 -1.0576 -0.5109 -0.5109 -0.4198 -0.4198 -0.3419 -0.3419 0.6454 0.6454 0.6927 0.6927 0.7235 0.7235 0.8270 0.8270 0.9038 0.9038 0.9593 0.9593 1.2068 1.2068 1.2650 1.2650 1.2770 1.2770 2.5469 2.5469 2.6055 2.6055 2.7990 2.7990 5.4173 5.4173 5.5539 5.5539 10.8518 10.8518 11.0362 11.0362 11.3339 11.3340 11.3511 11.3511 11.7940 11.7940 12.2632 12.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 14861 PWs) bands (ev): -82.5374 -82.5374 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8109 -18.8109 -18.4551 -18.4551 -18.4514 -18.4514 -18.2912 -18.2912 -18.2506 -18.2506 -18.2381 -18.2381 -14.1299 -14.1299 -14.1269 -14.1269 -3.2276 -3.2276 -3.0856 -3.0856 -2.9383 -2.9383 -2.8812 -2.8812 -2.4092 -2.4092 -2.0398 -2.0398 -1.9717 -1.9717 -1.7384 -1.7384 -1.5901 -1.5901 -1.5539 -1.5539 -1.1584 -1.1584 -1.0129 -1.0129 -0.5667 -0.5667 -0.3731 -0.3731 -0.2894 -0.2894 0.6771 0.6771 0.7143 0.7143 0.7332 0.7332 0.7721 0.7721 0.8890 0.8890 1.0206 1.0206 1.2185 1.2185 1.2559 1.2559 1.2830 1.2830 2.5587 2.5587 2.6328 2.6328 2.8049 2.8049 5.4751 5.4751 5.5294 5.5294 10.7998 10.7998 11.1400 11.1400 11.3768 11.3768 11.5660 11.5660 11.8178 11.8178 12.0862 12.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 14852 PWs) bands (ev): -82.5374 -82.5374 -51.3186 -51.3186 -46.8345 -46.8345 -46.8345 -46.8345 -18.8074 -18.8074 -18.4588 -18.4588 -18.4492 -18.4492 -18.2898 -18.2898 -18.2497 -18.2497 -18.2422 -18.2422 -14.1331 -14.1331 -14.1277 -14.1277 -3.2017 -3.2017 -3.0974 -3.0974 -2.9202 -2.9202 -2.8672 -2.8672 -2.2774 -2.2774 -2.1054 -2.1054 -2.0055 -2.0055 -1.7239 -1.7239 -1.5812 -1.5812 -1.4266 -1.4266 -1.2771 -1.2771 -1.0576 -1.0576 -0.5109 -0.5109 -0.4198 -0.4198 -0.3419 -0.3419 0.6454 0.6454 0.6927 0.6927 0.7235 0.7235 0.8270 0.8270 0.9038 0.9038 0.9593 0.9593 1.2068 1.2068 1.2650 1.2650 1.2770 1.2770 2.5469 2.5469 2.6055 2.6055 2.7990 2.7990 5.4173 5.4173 5.5539 5.5539 10.8518 10.8518 11.0362 11.0362 11.3339 11.3340 11.3511 11.3511 11.7940 11.7941 12.2632 12.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 14879 PWs) bands (ev): -82.5375 -82.5375 -51.3187 -51.3187 -46.8345 -46.8345 -46.8345 -46.8345 -18.8052 -18.8052 -18.4613 -18.4613 -18.4473 -18.4473 -18.2901 -18.2901 -18.2498 -18.2498 -18.2431 -18.2431 -14.1345 -14.1345 -14.1288 -14.1288 -3.2000 -3.2000 -3.0823 -3.0823 -2.9093 -2.9093 -2.8692 -2.8692 -2.1891 -2.1891 -2.0926 -2.0926 -2.0148 -2.0148 -1.7679 -1.7679 -1.5929 -1.5929 -1.4233 -1.4233 -1.2913 -1.2913 -1.0330 -1.0330 -0.5096 -0.5096 -0.4324 -0.4324 -0.3813 -0.3813 0.6224 0.6224 0.6728 0.6728 0.7127 0.7127 0.7444 0.7444 0.9297 0.9297 1.0385 1.0385 1.1980 1.1980 1.2451 1.2451 1.2889 1.2889 2.5159 2.5159 2.6085 2.6085 2.8008 2.8008 5.3742 5.3742 5.5759 5.5759 10.8879 10.8879 11.0357 11.0357 11.0720 11.0720 11.2876 11.2876 11.8803 11.8803 12.5156 12.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6289 ev ! total energy = -631.07570708 Ry Harris-Foulkes estimate = -631.07570708 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -519.00339634 Ry hartree contribution = 293.70154727 Ry xc contribution = -100.97313639 Ry ewald contribution = -304.80072163 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2PdF6.save init_run : 3.56s CPU 3.81s WALL ( 1 calls) electrons : 91.56s CPU 93.54s WALL ( 1 calls) Called by init_run: wfcinit : 2.60s CPU 2.68s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 78.09s CPU 78.87s WALL ( 8 calls) sum_band : 10.93s CPU 11.48s WALL ( 8 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.14s CPU 0.14s WALL ( 9 calls) newd : 2.46s CPU 3.07s WALL ( 9 calls) mix_rho : 0.10s CPU 0.10s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.38s WALL ( 323 calls) cegterg : 72.58s CPU 73.12s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.34s WALL ( 152 calls) addusdens : 0.64s CPU 1.12s WALL ( 8 calls) Called by *egterg: h_psi : 49.81s CPU 50.22s WALL ( 777 calls) s_psi : 2.49s CPU 2.60s WALL ( 777 calls) g_psi : 0.13s CPU 0.13s WALL ( 606 calls) cdiaghg : 11.33s CPU 11.40s WALL ( 758 calls) cegterg:over : 3.84s CPU 3.88s WALL ( 606 calls) cegterg:upda : 3.38s CPU 3.42s WALL ( 606 calls) cegterg:last : 1.06s CPU 1.05s WALL ( 152 calls) cdiaghg:chol : 0.71s CPU 0.68s WALL ( 758 calls) cdiaghg:inve : 0.50s CPU 0.50s WALL ( 758 calls) cdiaghg:para : 0.95s CPU 0.89s WALL ( 1516 calls) Called by h_psi: h_psi:vloc : 41.88s CPU 42.24s WALL ( 777 calls) h_psi:vnl : 7.72s CPU 7.73s WALL ( 777 calls) add_vuspsi : 4.20s CPU 4.14s WALL ( 777 calls) General routines calbec : 4.71s CPU 4.78s WALL ( 929 calls) fft : 0.28s CPU 0.32s WALL ( 263 calls) ffts : 0.03s CPU 0.03s WALL ( 68 calls) fftw : 45.24s CPU 45.62s WALL ( 192540 calls) interpolate : 0.11s CPU 0.11s WALL ( 68 calls) Parallel routines fft_scatter : 14.16s CPU 14.59s WALL ( 192871 calls) PWSCF : 1m40.29s CPU 1m44.01s WALL This run was terminated on: 17:39: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=