Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:36:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 90 89 24 3355 3296 475 Max 91 90 25 3360 3314 477 Sum 3241 3205 871 120837 118981 17153 bravais-lattice index = 14 lattice parameter (alat) = 12.0195 a.u. unit-cell volume = 1227.8350 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 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)= 12.019461 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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. # 4 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 Tl 13.00 204.38330 Tl( 1.00) Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 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: 120837 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 118981 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 840, 98) NL pseudopotentials 1.64 Mb ( 420, 256) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3356) G-vector shells 0.01 Mb ( 708) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.02 Mb ( 840, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.77 Mb ( 256, 2, 98) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 81.91535, renormalised to 82.00000 Starting wfc are 96 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 6.0 secs per-process dynamical memory: 129.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 17.7 secs total energy = -585.07667190 Ry Harris-Foulkes estimate = -586.20985058 Ry estimated scf accuracy < 1.44856230 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 4.3 total cpu time spent up to now is 30.9 secs total energy = -585.33894808 Ry Harris-Foulkes estimate = -586.22577197 Ry estimated scf accuracy < 1.86096374 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 2.2 total cpu time spent up to now is 40.9 secs total energy = -585.74202806 Ry Harris-Foulkes estimate = -585.74665225 Ry estimated scf accuracy < 0.01526734 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.86E-05, avg # of iterations = 8.2 total cpu time spent up to now is 57.1 secs total energy = -585.74648617 Ry Harris-Foulkes estimate = -585.74635261 Ry estimated scf accuracy < 0.00020035 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 5.5 total cpu time spent up to now is 72.2 secs total energy = -585.74658130 Ry Harris-Foulkes estimate = -585.74658362 Ry estimated scf accuracy < 0.00002230 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 2.1 total cpu time spent up to now is 83.0 secs total energy = -585.74658900 Ry Harris-Foulkes estimate = -585.74658791 Ry estimated scf accuracy < 0.00000202 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 2.6 total cpu time spent up to now is 94.0 secs total energy = -585.74658961 Ry Harris-Foulkes estimate = -585.74658961 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 4.0 total cpu time spent up to now is 107.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14841 PWs) bands (ev): -44.6799 -44.6799 -17.1022 -17.1022 -16.9700 -16.9700 -16.8773 -16.8773 -16.8773 -16.8773 -16.7551 -16.7551 -16.7551 -16.7551 -16.4816 -16.4816 -16.3615 -16.3615 -16.3615 -16.3615 -13.1738 -13.1738 -13.1557 -13.1557 -5.9611 -5.9611 -5.9611 -5.9611 -4.0499 -4.0499 -4.0499 -4.0499 -3.9984 -3.9984 -2.2559 -2.2559 -2.1040 -2.1040 -1.6796 -1.6796 -1.1700 -1.1700 -1.1700 -1.1700 -0.8681 -0.8681 -0.8681 -0.8681 0.6648 0.6648 1.0920 1.0920 1.0920 1.0920 2.1212 2.1212 2.1212 2.1212 2.1495 2.1495 2.3608 2.3608 2.4131 2.4131 2.5308 2.5308 2.5581 2.5581 2.5581 2.5581 2.5738 2.5738 2.5738 2.5738 2.6223 2.6223 2.6223 2.6223 3.2293 3.2293 3.2293 3.2293 7.4658 7.4658 10.9107 10.9107 11.0238 11.0238 11.0238 11.0238 11.2022 11.2022 11.2022 11.2022 12.1543 12.1543 13.7005 13.7006 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 0.0000 0.0000 0.0000 0.0000 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 ( 14803 PWs) bands (ev): -44.6799 -44.6799 -17.1199 -17.1199 -16.9620 -16.9620 -16.8990 -16.8990 -16.8509 -16.8509 -16.7343 -16.7343 -16.7246 -16.7246 -16.4972 -16.4972 -16.3810 -16.3810 -16.3707 -16.3707 -13.1802 -13.1802 -13.1666 -13.1666 -5.9600 -5.9600 -5.9599 -5.9599 -4.0519 -4.0519 -4.0431 -4.0431 -3.9718 -3.9718 -2.2264 -2.2264 -2.0787 -2.0787 -1.6168 -1.6168 -1.1101 -1.1101 -1.0632 -1.0632 -0.8410 -0.8410 -0.7552 -0.7552 0.6200 0.6200 0.9965 0.9965 1.0877 1.0877 2.0829 2.0829 2.0972 2.0972 2.1629 2.1629 2.2187 2.2187 2.3129 2.3129 2.4139 2.4139 2.4381 2.4381 2.4739 2.4739 2.5174 2.5174 2.5328 2.5328 2.5648 2.5648 2.6106 2.6106 3.1939 3.1939 3.1950 3.1950 7.7756 7.7756 11.0710 11.0710 11.3121 11.3121 11.3299 11.3299 11.4088 11.4088 11.5232 11.5232 12.5408 12.5408 13.6180 13.6180 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 0.0000 0.0000 0.0000 0.0000 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): -44.6799 -44.6799 -17.1392 -17.1392 -16.9672 -16.9672 -16.9236 -16.9236 -16.7837 -16.7837 -16.7023 -16.7023 -16.6839 -16.6839 -16.5347 -16.5347 -16.4147 -16.4147 -16.3876 -16.3876 -13.1898 -13.1898 -13.1849 -13.1849 -5.9586 -5.9586 -5.9579 -5.9579 -4.0550 -4.0550 -4.0332 -4.0332 -3.9297 -3.9297 -2.1555 -2.1555 -2.0577 -2.0577 -1.5061 -1.5061 -0.9827 -0.9827 -0.8214 -0.8214 -0.7844 -0.7844 -0.5952 -0.5952 0.4339 0.4339 0.8965 0.8965 1.0709 1.0709 1.9024 1.9024 1.9929 1.9929 2.0604 2.0604 2.0721 2.0721 2.2259 2.2259 2.2327 2.2327 2.2546 2.2546 2.3748 2.3748 2.4494 2.4494 2.4831 2.4831 2.5180 2.5180 2.5971 2.5971 3.1495 3.1495 3.1518 3.1518 8.2802 8.2802 11.2082 11.2082 11.9593 11.9593 12.0738 12.0738 12.1634 12.1634 12.2290 12.2290 13.2786 13.2787 13.3353 13.3353 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 0.0000 0.0000 0.0000 0.0000 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 ( 14803 PWs) bands (ev): -44.6799 -44.6799 -17.1199 -17.1199 -16.9620 -16.9620 -16.8990 -16.8990 -16.8509 -16.8509 -16.7343 -16.7343 -16.7246 -16.7246 -16.4972 -16.4972 -16.3810 -16.3810 -16.3707 -16.3707 -13.1802 -13.1802 -13.1666 -13.1666 -5.9600 -5.9600 -5.9599 -5.9599 -4.0519 -4.0519 -4.0431 -4.0431 -3.9718 -3.9718 -2.2264 -2.2264 -2.0787 -2.0787 -1.6168 -1.6168 -1.1101 -1.1101 -1.0632 -1.0632 -0.8410 -0.8410 -0.7552 -0.7552 0.6200 0.6200 0.9965 0.9965 1.0877 1.0877 2.0829 2.0829 2.0972 2.0972 2.1629 2.1629 2.2187 2.2187 2.3129 2.3129 2.4139 2.4139 2.4381 2.4381 2.4739 2.4739 2.5174 2.5174 2.5328 2.5328 2.5648 2.5648 2.6106 2.6106 3.1939 3.1939 3.1950 3.1950 7.7756 7.7756 11.0710 11.0710 11.3121 11.3121 11.3299 11.3299 11.4088 11.4088 11.5232 11.5232 12.5408 12.5408 13.6179 13.6183 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 0.0000 0.0000 0.0000 0.0000 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 ( 14844 PWs) bands (ev): -44.6799 -44.6799 -17.1125 -17.1125 -16.9558 -16.9558 -16.8816 -16.8816 -16.8787 -16.8787 -16.7543 -16.7543 -16.7097 -16.7097 -16.4973 -16.4973 -16.3871 -16.3871 -16.3619 -16.3619 -13.1824 -13.1824 -13.1702 -13.1702 -5.9628 -5.9628 -5.9571 -5.9571 -4.0541 -4.0541 -4.0411 -4.0411 -3.9632 -3.9632 -2.2240 -2.2240 -2.0658 -2.0658 -1.5992 -1.5992 -1.1311 -1.1311 -0.9895 -0.9895 -0.7895 -0.7895 -0.7452 -0.7452 0.6302 0.6302 1.0145 1.0145 1.0249 1.0249 2.0778 2.0778 2.1065 2.1065 2.1324 2.1324 2.2104 2.2104 2.2783 2.2783 2.3615 2.3615 2.3815 2.3815 2.4728 2.4728 2.4803 2.4803 2.5482 2.5482 2.5546 2.5546 2.5763 2.5763 3.1087 3.1087 3.2278 3.2278 7.8653 7.8653 10.9940 10.9940 11.2816 11.2816 11.5172 11.5172 11.5719 11.5719 11.7190 11.7190 12.6723 12.6723 13.5872 13.5873 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 0.0000 0.0000 0.0000 0.0000 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 ( 14830 PWs) bands (ev): -44.6799 -44.6799 -17.1113 -17.1113 -16.9588 -16.9588 -16.9091 -16.9091 -16.8269 -16.8269 -16.7329 -16.7329 -16.7218 -16.7218 -16.5020 -16.5020 -16.3989 -16.3989 -16.3740 -16.3740 -13.1913 -13.1913 -13.1856 -13.1856 -5.9633 -5.9633 -5.9549 -5.9549 -4.0574 -4.0574 -4.0348 -4.0348 -3.9270 -3.9270 -2.1698 -2.1698 -2.0430 -2.0430 -1.5106 -1.5106 -1.0243 -1.0243 -0.7846 -0.7846 -0.7368 -0.7368 -0.5907 -0.5907 0.5434 0.5434 0.8753 0.8753 1.0228 1.0228 1.9496 1.9496 1.9949 1.9949 2.0376 2.0376 2.1125 2.1125 2.1626 2.1626 2.2363 2.2363 2.2818 2.2818 2.3665 2.3665 2.4170 2.4170 2.4476 2.4476 2.5178 2.5178 2.5651 2.5651 3.0231 3.0231 3.1962 3.1962 8.2764 8.2764 11.2104 11.2104 11.7285 11.7285 12.0501 12.0501 12.0850 12.0850 12.3453 12.3453 13.0751 13.0751 13.3780 13.3781 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 0.0000 0.0000 0.0000 0.0000 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 ( 14851 PWs) bands (ev): -44.6799 -44.6799 -17.1182 -17.1182 -16.9614 -16.9614 -16.9181 -16.9181 -16.7915 -16.7915 -16.7492 -16.7492 -16.6922 -16.6922 -16.5147 -16.5147 -16.4064 -16.4064 -16.3830 -16.3830 -13.1939 -13.1939 -13.1922 -13.1922 -5.9609 -5.9609 -5.9564 -5.9564 -4.0549 -4.0549 -4.0353 -4.0353 -3.9136 -3.9136 -2.1107 -2.1107 -2.0692 -2.0692 -1.4726 -1.4726 -0.8744 -0.8744 -0.8361 -0.8361 -0.6450 -0.6450 -0.5701 -0.5701 0.4667 0.4667 0.8479 0.8479 1.0114 1.0114 1.8406 1.8406 1.8962 1.8962 2.0721 2.0721 2.0939 2.0939 2.1602 2.1602 2.2180 2.2180 2.2454 2.2454 2.2979 2.2979 2.3640 2.3640 2.4295 2.4295 2.4986 2.4986 2.5492 2.5492 3.0490 3.0490 3.1502 3.1502 8.4410 8.4410 11.4890 11.4890 12.0200 12.0200 12.2751 12.2751 12.3830 12.3830 12.6846 12.6846 12.9287 12.9287 13.0320 13.0320 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 0.0000 0.0000 0.0000 0.0000 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 ( 14809 PWs) bands (ev): -44.6799 -44.6799 -17.1245 -17.1245 -16.9611 -16.9611 -16.9016 -16.9016 -16.8404 -16.8404 -16.7278 -16.7278 -16.6917 -16.6917 -16.5145 -16.5145 -16.4028 -16.4028 -16.3728 -16.3728 -13.1879 -13.1879 -13.1798 -13.1798 -5.9595 -5.9595 -5.9587 -5.9587 -4.0524 -4.0524 -4.0392 -4.0392 -3.9406 -3.9406 -2.1798 -2.1798 -2.0595 -2.0595 -1.5410 -1.5410 -1.0210 -1.0210 -0.8950 -0.8950 -0.8002 -0.8002 -0.6373 -0.6373 0.5555 0.5555 0.8986 0.8986 1.0636 1.0636 2.0123 2.0123 2.0461 2.0461 2.0872 2.0872 2.1341 2.1341 2.1692 2.1692 2.3055 2.3055 2.3351 2.3351 2.4066 2.4066 2.4278 2.4278 2.4779 2.4779 2.5332 2.5332 2.5622 2.5622 3.1444 3.1444 3.1474 3.1474 8.1333 8.1333 11.2046 11.2046 11.6180 11.6180 11.7668 11.7668 11.9641 11.9641 11.9948 11.9948 13.0645 13.0646 13.3768 13.3768 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 0.0000 0.0000 0.0000 0.0000 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): -44.6799 -44.6799 -17.1392 -17.1392 -16.9672 -16.9672 -16.9236 -16.9236 -16.7837 -16.7837 -16.7023 -16.7023 -16.6839 -16.6839 -16.5347 -16.5347 -16.4147 -16.4147 -16.3876 -16.3876 -13.1898 -13.1898 -13.1849 -13.1849 -5.9586 -5.9586 -5.9579 -5.9579 -4.0550 -4.0550 -4.0332 -4.0332 -3.9297 -3.9297 -2.1555 -2.1555 -2.0577 -2.0577 -1.5061 -1.5061 -0.9827 -0.9827 -0.8214 -0.8214 -0.7844 -0.7844 -0.5952 -0.5952 0.4339 0.4339 0.8965 0.8965 1.0709 1.0709 1.9024 1.9024 1.9929 1.9929 2.0604 2.0604 2.0721 2.0721 2.2259 2.2259 2.2327 2.2327 2.2546 2.2546 2.3748 2.3748 2.4494 2.4494 2.4831 2.4831 2.5180 2.5180 2.5971 2.5971 3.1495 3.1495 3.1518 3.1518 8.2802 8.2802 11.2082 11.2082 11.9593 11.9593 12.0738 12.0738 12.1634 12.1634 12.2290 12.2290 13.2785 13.2792 13.3353 13.3353 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 0.0000 0.0000 0.0000 0.0000 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 ( 14830 PWs) bands (ev): -44.6799 -44.6799 -17.1113 -17.1113 -16.9588 -16.9588 -16.9091 -16.9091 -16.8269 -16.8269 -16.7329 -16.7329 -16.7218 -16.7218 -16.5020 -16.5020 -16.3989 -16.3989 -16.3740 -16.3740 -13.1913 -13.1913 -13.1856 -13.1856 -5.9633 -5.9633 -5.9549 -5.9549 -4.0574 -4.0574 -4.0348 -4.0348 -3.9270 -3.9270 -2.1698 -2.1698 -2.0430 -2.0430 -1.5106 -1.5106 -1.0243 -1.0243 -0.7846 -0.7846 -0.7368 -0.7368 -0.5907 -0.5907 0.5434 0.5434 0.8753 0.8753 1.0228 1.0228 1.9496 1.9496 1.9949 1.9949 2.0376 2.0376 2.1125 2.1125 2.1626 2.1626 2.2363 2.2363 2.2818 2.2818 2.3665 2.3665 2.4170 2.4170 2.4476 2.4476 2.5178 2.5178 2.5651 2.5651 3.0231 3.0231 3.1962 3.1962 8.2764 8.2764 11.2104 11.2104 11.7285 11.7285 12.0501 12.0501 12.0850 12.0850 12.3453 12.3453 13.0751 13.0751 13.3778 13.3782 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 0.0000 0.0000 0.0000 0.0000 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 ( 14828 PWs) bands (ev): -44.6799 -44.6799 -17.0520 -17.0520 -16.9527 -16.9527 -16.8928 -16.8928 -16.8810 -16.8810 -16.7810 -16.7810 -16.7530 -16.7530 -16.4749 -16.4749 -16.3831 -16.3831 -16.3624 -16.3624 -13.1964 -13.1964 -13.1933 -13.1933 -5.9690 -5.9690 -5.9510 -5.9510 -4.0684 -4.0684 -4.0280 -4.0280 -3.9084 -3.9084 -2.1773 -2.1773 -2.0041 -2.0041 -1.4762 -1.4762 -1.0563 -1.0563 -0.6384 -0.6384 -0.5872 -0.5872 -0.5079 -0.5079 0.5885 0.5885 0.8528 0.8528 0.9291 0.9291 1.8307 1.8307 1.8971 1.8971 2.0014 2.0014 2.0959 2.0959 2.1215 2.1215 2.1306 2.1306 2.1728 2.1728 2.3710 2.3710 2.3813 2.3813 2.4748 2.4748 2.5112 2.5112 2.5424 2.5424 2.8293 2.8293 3.2262 3.2262 8.4420 8.4420 11.2403 11.2403 11.7443 11.7443 11.8872 11.8872 12.6373 12.6373 12.7882 12.7882 13.0590 13.0590 13.4988 13.4988 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 0.0000 0.0000 0.0000 0.0000 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): -44.6799 -44.6799 -17.0619 -17.0619 -16.9490 -16.9490 -16.9071 -16.9071 -16.8478 -16.8478 -16.8023 -16.8023 -16.7286 -16.7286 -16.4808 -16.4808 -16.3802 -16.3802 -16.3745 -16.3745 -13.1981 -13.1981 -13.1972 -13.1972 -5.9675 -5.9675 -5.9520 -5.9520 -4.0652 -4.0652 -4.0301 -4.0301 -3.9006 -3.9006 -2.1360 -2.1360 -2.0231 -2.0231 -1.4537 -1.4537 -0.9699 -0.9699 -0.6766 -0.6766 -0.5123 -0.5123 -0.5055 -0.5055 0.5663 0.5663 0.8160 0.8160 0.9175 0.9175 1.7524 1.7524 1.8450 1.8450 2.0317 2.0317 2.1057 2.1057 2.1171 2.1171 2.1413 2.1413 2.1779 2.1779 2.3064 2.3064 2.3686 2.3686 2.3918 2.3918 2.4827 2.4827 2.5433 2.5433 2.8559 2.8559 3.1957 3.1957 8.5371 8.5371 11.6477 11.6477 11.8855 11.8855 12.0367 12.0367 12.2474 12.2474 13.0300 13.0300 13.4403 13.4403 13.5521 13.5522 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 0.0000 0.0000 0.0000 0.0000 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 ( 14851 PWs) bands (ev): -44.6799 -44.6799 -17.1182 -17.1182 -16.9614 -16.9614 -16.9181 -16.9181 -16.7915 -16.7915 -16.7492 -16.7492 -16.6922 -16.6922 -16.5147 -16.5147 -16.4064 -16.4064 -16.3830 -16.3830 -13.1939 -13.1939 -13.1922 -13.1922 -5.9609 -5.9609 -5.9564 -5.9564 -4.0549 -4.0549 -4.0353 -4.0353 -3.9136 -3.9136 -2.1107 -2.1107 -2.0692 -2.0692 -1.4726 -1.4726 -0.8744 -0.8744 -0.8361 -0.8361 -0.6450 -0.6450 -0.5701 -0.5701 0.4667 0.4667 0.8479 0.8479 1.0114 1.0114 1.8406 1.8406 1.8962 1.8962 2.0721 2.0721 2.0939 2.0939 2.1602 2.1602 2.2180 2.2180 2.2454 2.2454 2.2979 2.2979 2.3640 2.3640 2.4295 2.4295 2.4986 2.4986 2.5492 2.5492 3.0490 3.0490 3.1502 3.1502 8.4410 8.4410 11.4890 11.4890 12.0200 12.0200 12.2751 12.2751 12.3830 12.3830 12.6846 12.6846 12.9287 12.9287 13.0320 13.0320 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 0.0000 0.0000 0.0000 0.0000 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 ( 14830 PWs) bands (ev): -44.6799 -44.6799 -17.1113 -17.1113 -16.9588 -16.9588 -16.9091 -16.9091 -16.8269 -16.8269 -16.7329 -16.7329 -16.7218 -16.7218 -16.5020 -16.5020 -16.3989 -16.3989 -16.3740 -16.3740 -13.1913 -13.1913 -13.1856 -13.1856 -5.9633 -5.9633 -5.9549 -5.9549 -4.0574 -4.0574 -4.0348 -4.0348 -3.9270 -3.9270 -2.1698 -2.1698 -2.0430 -2.0430 -1.5106 -1.5106 -1.0243 -1.0243 -0.7846 -0.7846 -0.7368 -0.7368 -0.5907 -0.5907 0.5434 0.5434 0.8753 0.8753 1.0228 1.0228 1.9496 1.9496 1.9949 1.9949 2.0376 2.0376 2.1125 2.1125 2.1626 2.1626 2.2363 2.2363 2.2818 2.2818 2.3665 2.3665 2.4170 2.4170 2.4476 2.4476 2.5178 2.5178 2.5651 2.5651 3.0231 3.0231 3.1962 3.1962 8.2764 8.2764 11.2104 11.2104 11.7285 11.7285 12.0501 12.0501 12.0850 12.0850 12.3453 12.3453 13.0751 13.0751 13.3780 13.3780 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 0.0000 0.0000 0.0000 0.0000 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 ( 14809 PWs) bands (ev): -44.6799 -44.6799 -17.1245 -17.1245 -16.9611 -16.9611 -16.9016 -16.9016 -16.8404 -16.8404 -16.7278 -16.7278 -16.6917 -16.6917 -16.5145 -16.5145 -16.4028 -16.4028 -16.3728 -16.3728 -13.1879 -13.1879 -13.1798 -13.1798 -5.9595 -5.9595 -5.9587 -5.9587 -4.0524 -4.0524 -4.0392 -4.0392 -3.9406 -3.9406 -2.1798 -2.1798 -2.0595 -2.0595 -1.5410 -1.5410 -1.0210 -1.0210 -0.8950 -0.8950 -0.8002 -0.8002 -0.6373 -0.6373 0.5555 0.5555 0.8986 0.8986 1.0636 1.0636 2.0123 2.0123 2.0461 2.0461 2.0872 2.0872 2.1341 2.1341 2.1692 2.1692 2.3055 2.3055 2.3351 2.3351 2.4066 2.4066 2.4278 2.4278 2.4779 2.4779 2.5332 2.5332 2.5622 2.5622 3.1444 3.1444 3.1474 3.1474 8.1333 8.1333 11.2046 11.2046 11.6180 11.6180 11.7668 11.7668 11.9641 11.9641 11.9948 11.9948 13.0645 13.0645 13.3768 13.3768 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 0.0000 0.0000 0.0000 0.0000 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 ( 14844 PWs) bands (ev): -44.6799 -44.6799 -17.0881 -17.0881 -16.9514 -16.9514 -16.9048 -16.9048 -16.8361 -16.8361 -16.7852 -16.7852 -16.7060 -16.7060 -16.4948 -16.4948 -16.3926 -16.3926 -16.3743 -16.3743 -13.1967 -13.1967 -13.1951 -13.1951 -5.9647 -5.9647 -5.9540 -5.9540 -4.0594 -4.0594 -4.0340 -4.0340 -3.9058 -3.9058 -2.1151 -2.1151 -2.0512 -2.0512 -1.4618 -1.4618 -0.9164 -0.9164 -0.7617 -0.7617 -0.5782 -0.5782 -0.5230 -0.5230 0.5515 0.5515 0.8157 0.8157 0.9468 0.9468 1.8184 1.8184 1.8457 1.8457 2.0730 2.0730 2.0950 2.0950 2.1355 2.1355 2.1992 2.1992 2.2326 2.2326 2.3061 2.3061 2.3300 2.3300 2.3552 2.3552 2.5048 2.5048 2.5276 2.5276 2.9393 2.9393 3.1710 3.1710 8.4981 8.4981 11.5933 11.5933 11.9909 11.9909 12.1817 12.1817 12.4021 12.4021 12.8066 12.8066 12.9464 12.9464 13.2089 13.2089 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 0.0000 0.0000 0.0000 0.0000 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 ( 14851 PWs) bands (ev): -44.6799 -44.6799 -17.1182 -17.1182 -16.9614 -16.9614 -16.9181 -16.9181 -16.7915 -16.7915 -16.7492 -16.7492 -16.6922 -16.6922 -16.5147 -16.5147 -16.4064 -16.4064 -16.3830 -16.3830 -13.1939 -13.1939 -13.1922 -13.1922 -5.9609 -5.9609 -5.9564 -5.9564 -4.0549 -4.0549 -4.0353 -4.0353 -3.9136 -3.9136 -2.1107 -2.1107 -2.0692 -2.0692 -1.4726 -1.4726 -0.8744 -0.8744 -0.8361 -0.8361 -0.6450 -0.6450 -0.5701 -0.5701 0.4667 0.4667 0.8479 0.8479 1.0114 1.0114 1.8406 1.8406 1.8962 1.8962 2.0721 2.0721 2.0939 2.0939 2.1602 2.1602 2.2180 2.2180 2.2454 2.2454 2.2979 2.2979 2.3640 2.3640 2.4295 2.4295 2.4986 2.4986 2.5492 2.5492 3.0490 3.0490 3.1502 3.1502 8.4410 8.4410 11.4890 11.4890 12.0200 12.0200 12.2751 12.2751 12.3830 12.3830 12.6846 12.6846 12.9287 12.9287 13.0320 13.0320 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 0.0000 0.0000 0.0000 0.0000 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 ( 14844 PWs) bands (ev): -44.6799 -44.6799 -17.0881 -17.0881 -16.9514 -16.9514 -16.9048 -16.9048 -16.8361 -16.8361 -16.7852 -16.7852 -16.7060 -16.7060 -16.4948 -16.4948 -16.3926 -16.3926 -16.3743 -16.3743 -13.1967 -13.1967 -13.1951 -13.1951 -5.9647 -5.9647 -5.9540 -5.9540 -4.0594 -4.0594 -4.0340 -4.0340 -3.9058 -3.9058 -2.1151 -2.1151 -2.0512 -2.0512 -1.4618 -1.4618 -0.9164 -0.9164 -0.7617 -0.7617 -0.5782 -0.5782 -0.5230 -0.5230 0.5515 0.5515 0.8157 0.8157 0.9468 0.9468 1.8184 1.8184 1.8457 1.8457 2.0730 2.0730 2.0950 2.0950 2.1355 2.1355 2.1992 2.1992 2.2326 2.2326 2.3061 2.3061 2.3300 2.3300 2.3552 2.3552 2.5048 2.5048 2.5276 2.5276 2.9393 2.9393 3.1710 3.1710 8.4981 8.4981 11.5933 11.5933 11.9909 11.9909 12.1817 12.1817 12.4021 12.4021 12.8066 12.8066 12.9464 12.9464 13.2089 13.2089 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 0.0000 0.0000 0.0000 0.0000 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): -44.6799 -44.6799 -17.0619 -17.0619 -16.9490 -16.9490 -16.9071 -16.9071 -16.8478 -16.8478 -16.8023 -16.8023 -16.7286 -16.7286 -16.4808 -16.4808 -16.3802 -16.3802 -16.3745 -16.3745 -13.1981 -13.1981 -13.1972 -13.1972 -5.9675 -5.9675 -5.9520 -5.9520 -4.0652 -4.0652 -4.0301 -4.0301 -3.9006 -3.9006 -2.1360 -2.1360 -2.0231 -2.0231 -1.4537 -1.4537 -0.9699 -0.9699 -0.6766 -0.6766 -0.5123 -0.5123 -0.5055 -0.5055 0.5663 0.5663 0.8160 0.8160 0.9175 0.9175 1.7524 1.7524 1.8450 1.8450 2.0317 2.0317 2.1057 2.1057 2.1171 2.1171 2.1413 2.1413 2.1779 2.1779 2.3064 2.3064 2.3686 2.3686 2.3918 2.3918 2.4827 2.4827 2.5433 2.5433 2.8559 2.8559 3.1957 3.1957 8.5371 8.5371 11.6477 11.6477 11.8855 11.8855 12.0367 12.0367 12.2474 12.2474 13.0300 13.0300 13.4403 13.4403 13.5520 13.5520 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 0.0000 0.0000 0.0000 0.0000 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 6.4234 ev ! total energy = -585.74658966 Ry Harris-Foulkes estimate = -585.74658965 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -299.56548485 Ry hartree contribution = 198.77578916 Ry xc contribution = -117.82165497 Ry ewald contribution = -367.13523899 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2NaTlF6.save init_run : 3.62s CPU 3.98s WALL ( 1 calls) electrons : 100.79s CPU 101.81s WALL ( 1 calls) Called by init_run: wfcinit : 2.79s CPU 2.96s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 88.24s CPU 89.02s WALL ( 8 calls) sum_band : 10.50s CPU 10.55s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 2.09s CPU 2.14s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.39s WALL ( 323 calls) cegterg : 82.59s CPU 83.04s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.37s WALL ( 152 calls) addusdens : 0.45s CPU 0.46s WALL ( 8 calls) Called by *egterg: h_psi : 52.57s CPU 52.86s WALL ( 830 calls) s_psi : 4.92s CPU 4.85s WALL ( 830 calls) g_psi : 0.14s CPU 0.15s WALL ( 659 calls) cdiaghg : 14.74s CPU 14.96s WALL ( 811 calls) cegterg:over : 4.47s CPU 4.49s WALL ( 659 calls) cegterg:upda : 4.03s CPU 4.01s WALL ( 659 calls) cegterg:last : 1.18s CPU 1.15s WALL ( 152 calls) cdiaghg:chol : 0.84s CPU 0.90s WALL ( 811 calls) cdiaghg:inve : 0.72s CPU 0.66s WALL ( 811 calls) cdiaghg:para : 1.14s CPU 1.23s WALL ( 1622 calls) Called by h_psi: h_psi:vloc : 43.57s CPU 43.84s WALL ( 830 calls) h_psi:vnl : 8.70s CPU 8.74s WALL ( 830 calls) add_vuspsi : 4.72s CPU 4.72s WALL ( 830 calls) General routines calbec : 5.26s CPU 5.32s WALL ( 982 calls) fft : 0.12s CPU 0.12s WALL ( 263 calls) ffts : 0.03s CPU 0.03s WALL ( 68 calls) fftw : 48.23s CPU 48.48s WALL ( 205500 calls) interpolate : 0.06s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 14.36s CPU 15.22s WALL ( 205831 calls) PWSCF : 1m50.01s CPU 1m53.38s WALL This run was terminated on: 17:38:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=