Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:36:21 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 87 86 23 3259 3192 457 Max 89 87 24 3261 3206 462 Sum 3169 3115 847 117373 115147 16529 bravais-lattice index = 14 lattice parameter (alat) = 11.8992 a.u. unit-cell volume = 1191.3470 (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)= 11.899200 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 In 13.00 114.81800 In( 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: 117373 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 115147 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 822, 98) NL pseudopotentials 1.61 Mb ( 411, 256) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3261) G-vector shells 0.01 Mb ( 686) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.92 Mb ( 822, 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 81.91440, renormalised to 82.00000 Starting wfc are 96 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 6.3 secs per-process dynamical memory: 128.0 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 18.0 secs total energy = -609.03080401 Ry Harris-Foulkes estimate = -610.11299328 Ry estimated scf accuracy < 1.39334084 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 4.4 total cpu time spent up to now is 30.9 secs total energy = -609.30643305 Ry Harris-Foulkes estimate = -610.08684528 Ry estimated scf accuracy < 1.61962171 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 2.0 total cpu time spent up to now is 40.7 secs total energy = -609.65985693 Ry Harris-Foulkes estimate = -609.66369464 Ry estimated scf accuracy < 0.01406390 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 7.7 total cpu time spent up to now is 56.3 secs total energy = -609.66397308 Ry Harris-Foulkes estimate = -609.66387612 Ry estimated scf accuracy < 0.00027636 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-07, avg # of iterations = 7.2 total cpu time spent up to now is 72.4 secs total energy = -609.66409298 Ry Harris-Foulkes estimate = -609.66410113 Ry estimated scf accuracy < 0.00003513 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-08, avg # of iterations = 2.1 total cpu time spent up to now is 82.7 secs total energy = -609.66410454 Ry Harris-Foulkes estimate = -609.66410291 Ry estimated scf accuracy < 0.00000215 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 3.5 total cpu time spent up to now is 94.7 secs total energy = -609.66410531 Ry Harris-Foulkes estimate = -609.66410530 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 3.7 total cpu time spent up to now is 107.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14331 PWs) bands (ev): -44.7561 -44.7561 -17.1332 -17.1332 -16.9894 -16.9894 -16.8955 -16.8955 -16.8955 -16.8955 -16.7693 -16.7693 -16.7693 -16.7693 -16.5238 -16.5238 -16.4263 -16.4263 -16.4263 -16.4263 -13.0654 -13.0654 -13.0448 -13.0448 -7.9548 -7.9548 -7.9548 -7.9548 -7.1801 -7.1801 -7.1207 -7.1207 -7.1207 -7.1207 -2.3653 -2.3653 -2.0228 -2.0228 -1.2464 -1.2464 -1.2464 -1.2464 -1.1761 -1.1761 -0.8432 -0.8432 -0.8432 -0.8432 0.7805 0.7805 1.0518 1.0518 1.0518 1.0518 2.1555 2.1555 2.1555 2.1555 2.1839 2.1839 2.2697 2.2697 2.4276 2.4276 2.5906 2.5906 2.5906 2.5906 2.6075 2.6075 2.6391 2.6391 2.6391 2.6391 2.6538 2.6538 2.6538 2.6538 2.6847 2.6847 2.6847 2.6847 8.7705 8.7705 11.0943 11.0943 11.0943 11.0943 11.3131 11.3131 11.3495 11.3495 11.3495 11.3495 13.3177 13.3177 13.8011 13.8011 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 ( 14365 PWs) bands (ev): -44.7561 -44.7561 -17.1494 -17.1494 -16.9830 -16.9830 -16.9162 -16.9162 -16.8669 -16.8669 -16.7440 -16.7440 -16.7383 -16.7383 -16.5440 -16.5440 -16.4478 -16.4478 -16.4371 -16.4371 -13.0725 -13.0725 -13.0572 -13.0572 -7.9544 -7.9544 -7.9542 -7.9542 -7.1774 -7.1774 -7.1222 -7.1222 -7.1203 -7.1203 -2.2878 -2.2878 -1.9962 -1.9962 -1.1644 -1.1644 -1.1083 -1.1083 -1.0954 -1.0954 -0.8172 -0.8172 -0.7314 -0.7314 0.7224 0.7224 0.9576 0.9576 1.0309 1.0309 2.1014 2.1014 2.1128 2.1128 2.1648 2.1648 2.1964 2.1964 2.2625 2.2625 2.4438 2.4438 2.4515 2.4515 2.4931 2.4931 2.5732 2.5732 2.6023 2.6023 2.6066 2.6066 2.6313 2.6313 2.6684 2.6684 2.7118 2.7118 9.1835 9.1835 11.4103 11.4103 11.4168 11.4168 11.4235 11.4235 11.6540 11.6540 11.6739 11.6739 13.5030 13.5030 13.7751 13.7751 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 ( 14377 PWs) bands (ev): -44.7561 -44.7561 -17.1671 -17.1671 -16.9901 -16.9901 -16.9399 -16.9399 -16.7865 -16.7865 -16.7033 -16.7033 -16.6949 -16.6949 -16.5976 -16.5976 -16.4861 -16.4861 -16.4576 -16.4576 -13.0834 -13.0834 -13.0777 -13.0777 -7.9537 -7.9537 -7.9535 -7.9535 -7.1732 -7.1732 -7.1246 -7.1246 -7.1198 -7.1198 -2.1197 -2.1197 -1.9964 -1.9964 -0.9790 -0.9790 -0.9757 -0.9757 -0.8212 -0.8212 -0.7384 -0.7384 -0.5433 -0.5433 0.4607 0.4607 0.8882 0.8882 0.9804 0.9804 1.7809 1.7809 1.9900 1.9900 2.0675 2.0675 2.0713 2.0713 2.1681 2.1681 2.2004 2.2004 2.2550 2.2550 2.4497 2.4497 2.4654 2.4654 2.5355 2.5355 2.5393 2.5393 2.6069 2.6069 2.6810 2.6810 2.7313 2.7313 9.9796 9.9796 11.4173 11.4173 12.1968 12.1968 12.2063 12.2063 12.3800 12.3800 12.3813 12.3813 13.4562 13.4562 13.4887 13.4887 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 ( 14365 PWs) bands (ev): -44.7561 -44.7561 -17.1494 -17.1494 -16.9830 -16.9830 -16.9162 -16.9162 -16.8669 -16.8669 -16.7440 -16.7440 -16.7383 -16.7383 -16.5440 -16.5440 -16.4478 -16.4478 -16.4371 -16.4371 -13.0725 -13.0725 -13.0572 -13.0572 -7.9544 -7.9544 -7.9542 -7.9542 -7.1774 -7.1774 -7.1222 -7.1222 -7.1203 -7.1203 -2.2878 -2.2878 -1.9962 -1.9962 -1.1644 -1.1644 -1.1083 -1.1083 -1.0954 -1.0954 -0.8172 -0.8172 -0.7314 -0.7314 0.7224 0.7224 0.9576 0.9576 1.0309 1.0309 2.1014 2.1014 2.1128 2.1128 2.1648 2.1648 2.1964 2.1964 2.2625 2.2625 2.4438 2.4438 2.4515 2.4515 2.4931 2.4931 2.5732 2.5732 2.6023 2.6023 2.6066 2.6066 2.6313 2.6313 2.6684 2.6684 2.7118 2.7118 9.1835 9.1835 11.4103 11.4103 11.4168 11.4168 11.4235 11.4235 11.6540 11.6540 11.6739 11.6739 13.5030 13.5032 13.7750 13.7751 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 ( 14396 PWs) bands (ev): -44.7561 -44.7561 -17.1419 -17.1419 -16.9767 -16.9767 -16.8977 -16.8977 -16.8970 -16.8970 -16.7684 -16.7684 -16.7151 -16.7151 -16.5494 -16.5494 -16.4525 -16.4525 -16.4267 -16.4267 -13.0749 -13.0749 -13.0613 -13.0613 -7.9557 -7.9557 -7.9529 -7.9529 -7.1765 -7.1765 -7.1243 -7.1243 -7.1194 -7.1194 -2.2697 -2.2697 -1.9808 -1.9808 -1.1658 -1.1658 -1.0861 -1.0861 -1.0225 -1.0225 -0.7655 -0.7655 -0.7228 -0.7228 0.7392 0.7392 0.9588 0.9588 0.9676 0.9676 2.1067 2.1067 2.1174 2.1174 2.1213 2.1213 2.1625 2.1625 2.2588 2.2588 2.3505 2.3505 2.3768 2.3768 2.5326 2.5326 2.5565 2.5565 2.5724 2.5724 2.5819 2.5819 2.6293 2.6293 2.6480 2.6480 2.6839 2.6839 9.3076 9.3076 11.3098 11.3098 11.3609 11.3609 11.6363 11.6363 11.8664 11.8664 11.8753 11.8753 13.5692 13.5694 13.7465 13.7466 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 ( 14396 PWs) bands (ev): -44.7561 -44.7561 -17.1396 -17.1396 -16.9817 -16.9817 -16.9249 -16.9249 -16.8403 -16.8403 -16.7407 -16.7407 -16.7312 -16.7312 -16.5580 -16.5580 -16.4649 -16.4649 -16.4407 -16.4407 -13.0848 -13.0848 -13.0788 -13.0788 -7.9561 -7.9561 -7.9519 -7.9519 -7.1729 -7.1729 -7.1273 -7.1273 -7.1194 -7.1194 -2.1455 -2.1455 -1.9588 -1.9588 -1.0228 -1.0228 -0.9803 -0.9803 -0.7498 -0.7498 -0.7121 -0.7121 -0.5535 -0.5535 0.5978 0.5978 0.8307 0.8307 0.9408 0.9408 1.8349 1.8349 1.9705 1.9705 2.0508 2.0508 2.0914 2.0914 2.1197 2.1197 2.2211 2.2211 2.2964 2.2964 2.3780 2.3780 2.4570 2.4570 2.5071 2.5071 2.5365 2.5365 2.6092 2.6092 2.6178 2.6178 2.6872 2.6872 9.9581 9.9581 11.4506 11.4506 11.8264 11.8264 12.1921 12.1921 12.3809 12.3809 12.5826 12.5826 13.2215 13.2215 13.5656 13.5656 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 ( 14455 PWs) bands (ev): -44.7561 -44.7561 -17.1461 -17.1461 -16.9853 -16.9853 -16.9332 -16.9332 -16.8002 -16.8002 -16.7569 -16.7569 -16.6988 -16.6988 -16.5748 -16.5748 -16.4762 -16.4762 -16.4495 -16.4495 -13.0881 -13.0881 -13.0859 -13.0859 -7.9549 -7.9549 -7.9527 -7.9527 -7.1715 -7.1715 -7.1265 -7.1265 -7.1209 -7.1209 -2.0384 -2.0384 -2.0080 -2.0080 -0.9434 -0.9434 -0.8391 -0.8391 -0.8156 -0.8156 -0.5875 -0.5875 -0.5077 -0.5077 0.4749 0.4749 0.8266 0.8266 0.9116 0.9116 1.6932 1.6932 1.8277 1.8277 2.0428 2.0428 2.1216 2.1216 2.1448 2.1448 2.1852 2.1852 2.2528 2.2528 2.3393 2.3393 2.4176 2.4176 2.4622 2.4622 2.5202 2.5202 2.5699 2.5699 2.6004 2.6004 2.7047 2.7047 10.2730 10.2730 11.6299 11.6299 12.1782 12.1782 12.5169 12.5169 12.5446 12.5446 12.9485 12.9485 13.0476 13.0477 13.2606 13.2606 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 ( 14377 PWs) bands (ev): -44.7561 -44.7561 -17.1529 -17.1529 -16.9834 -16.9834 -16.9173 -16.9173 -16.8560 -16.8560 -16.7319 -16.7319 -16.6989 -16.6989 -16.5724 -16.5724 -16.4731 -16.4731 -16.4379 -16.4379 -13.0810 -13.0810 -13.0721 -13.0721 -7.9541 -7.9541 -7.9537 -7.9537 -7.1743 -7.1743 -7.1238 -7.1238 -7.1210 -7.1210 -2.1837 -2.1837 -1.9750 -1.9750 -1.0479 -1.0479 -1.0137 -1.0137 -0.8816 -0.8816 -0.7686 -0.7686 -0.6090 -0.6090 0.6229 0.6229 0.8578 0.8578 0.9930 0.9930 1.9620 1.9620 2.0097 2.0097 2.0648 2.0648 2.0907 2.0907 2.1955 2.1955 2.2956 2.2956 2.3743 2.3743 2.4245 2.4245 2.4474 2.4474 2.5466 2.5466 2.5832 2.5832 2.5957 2.5957 2.6046 2.6046 2.7095 2.7095 9.7168 9.7168 11.5051 11.5051 11.6971 11.6971 12.0488 12.0488 12.0955 12.0955 12.1813 12.1813 13.5722 13.5722 13.6199 13.6199 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 ( 14377 PWs) bands (ev): -44.7561 -44.7561 -17.1671 -17.1671 -16.9901 -16.9901 -16.9399 -16.9399 -16.7865 -16.7865 -16.7033 -16.7033 -16.6949 -16.6949 -16.5976 -16.5976 -16.4861 -16.4861 -16.4576 -16.4576 -13.0834 -13.0834 -13.0777 -13.0777 -7.9537 -7.9537 -7.9535 -7.9535 -7.1732 -7.1732 -7.1246 -7.1246 -7.1198 -7.1198 -2.1197 -2.1197 -1.9964 -1.9964 -0.9790 -0.9790 -0.9757 -0.9757 -0.8212 -0.8212 -0.7384 -0.7384 -0.5433 -0.5433 0.4607 0.4607 0.8882 0.8882 0.9804 0.9804 1.7809 1.7809 1.9900 1.9900 2.0675 2.0675 2.0713 2.0713 2.1681 2.1681 2.2004 2.2004 2.2550 2.2550 2.4497 2.4497 2.4654 2.4654 2.5355 2.5355 2.5393 2.5393 2.6069 2.6069 2.6810 2.6810 2.7313 2.7313 9.9796 9.9796 11.4173 11.4173 12.1968 12.1968 12.2063 12.2063 12.3800 12.3800 12.3813 12.3813 13.4562 13.4563 13.4887 13.4887 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 ( 14396 PWs) bands (ev): -44.7561 -44.7561 -17.1396 -17.1396 -16.9817 -16.9817 -16.9249 -16.9249 -16.8403 -16.8403 -16.7407 -16.7407 -16.7312 -16.7312 -16.5580 -16.5580 -16.4649 -16.4649 -16.4407 -16.4407 -13.0848 -13.0848 -13.0788 -13.0788 -7.9561 -7.9561 -7.9519 -7.9519 -7.1729 -7.1729 -7.1273 -7.1273 -7.1194 -7.1194 -2.1455 -2.1455 -1.9588 -1.9588 -1.0228 -1.0228 -0.9803 -0.9803 -0.7498 -0.7498 -0.7121 -0.7121 -0.5535 -0.5535 0.5978 0.5978 0.8307 0.8307 0.9408 0.9408 1.8349 1.8349 1.9705 1.9705 2.0508 2.0508 2.0914 2.0914 2.1197 2.1197 2.2211 2.2211 2.2964 2.2964 2.3780 2.3780 2.4570 2.4570 2.5071 2.5071 2.5365 2.5365 2.6092 2.6092 2.6178 2.6178 2.6872 2.6872 9.9581 9.9581 11.4506 11.4506 11.8264 11.8264 12.1921 12.1921 12.3809 12.3809 12.5826 12.5826 13.2215 13.2215 13.5657 13.5657 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 ( 14376 PWs) bands (ev): -44.7561 -44.7561 -17.0814 -17.0814 -16.9781 -16.9781 -16.9038 -16.9038 -16.8994 -16.8994 -16.7894 -16.7894 -16.7671 -16.7671 -16.5283 -16.5283 -16.4439 -16.4439 -16.4275 -16.4275 -13.0904 -13.0904 -13.0877 -13.0877 -7.9590 -7.9590 -7.9501 -7.9501 -7.1710 -7.1710 -7.1336 -7.1336 -7.1174 -7.1174 -2.1203 -2.1203 -1.9115 -1.9115 -1.0202 -1.0202 -0.9463 -0.9463 -0.5983 -0.5983 -0.5151 -0.5151 -0.4722 -0.4722 0.6754 0.6754 0.7521 0.7521 0.8309 0.8309 1.6514 1.6514 1.9502 1.9502 1.9877 1.9877 2.0182 2.0182 2.0281 2.0281 2.1459 2.1459 2.1722 2.1722 2.2882 2.2882 2.4586 2.4586 2.4627 2.4627 2.5567 2.5567 2.5576 2.5576 2.6196 2.6196 2.6807 2.6807 10.2621 10.2621 11.4366 11.4366 11.8399 11.8399 12.0363 12.0363 12.7601 12.7601 13.2422 13.2422 13.2627 13.2627 13.6735 13.6735 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 ( 14371 PWs) bands (ev): -44.7561 -44.7561 -17.0904 -17.0904 -16.9768 -16.9768 -16.9177 -16.9177 -16.8658 -16.8658 -16.8099 -16.8099 -16.7400 -16.7400 -16.5349 -16.5349 -16.4447 -16.4447 -16.4380 -16.4380 -13.0925 -13.0925 -13.0920 -13.0920 -7.9583 -7.9583 -7.9505 -7.9505 -7.1702 -7.1702 -7.1329 -7.1329 -7.1186 -7.1186 -2.0596 -2.0596 -1.9342 -1.9342 -0.9375 -0.9375 -0.9036 -0.9036 -0.6320 -0.6320 -0.4658 -0.4658 -0.4116 -0.4116 0.6119 0.6119 0.7363 0.7363 0.8092 0.8092 1.5737 1.5737 1.7910 1.7910 1.9758 1.9758 2.0677 2.0677 2.1004 2.1004 2.1489 2.1489 2.1696 2.1696 2.3105 2.3105 2.3887 2.3887 2.4502 2.4502 2.4748 2.4748 2.5362 2.5362 2.6075 2.6075 2.6777 2.6777 10.4499 10.4499 11.9007 11.9007 11.9131 11.9131 12.1405 12.1405 12.3972 12.3972 13.4084 13.4084 13.6411 13.6412 13.8244 13.8245 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 ( 14455 PWs) bands (ev): -44.7561 -44.7561 -17.1461 -17.1461 -16.9853 -16.9853 -16.9332 -16.9332 -16.8002 -16.8002 -16.7569 -16.7569 -16.6988 -16.6988 -16.5748 -16.5748 -16.4762 -16.4762 -16.4495 -16.4495 -13.0881 -13.0881 -13.0859 -13.0859 -7.9549 -7.9549 -7.9527 -7.9527 -7.1715 -7.1715 -7.1265 -7.1265 -7.1209 -7.1209 -2.0384 -2.0384 -2.0080 -2.0080 -0.9434 -0.9434 -0.8391 -0.8391 -0.8156 -0.8156 -0.5875 -0.5875 -0.5077 -0.5077 0.4749 0.4749 0.8266 0.8266 0.9116 0.9116 1.6932 1.6932 1.8277 1.8277 2.0428 2.0428 2.1216 2.1216 2.1448 2.1448 2.1852 2.1852 2.2528 2.2528 2.3393 2.3393 2.4176 2.4176 2.4622 2.4622 2.5202 2.5202 2.5699 2.5699 2.6004 2.6004 2.7047 2.7047 10.2730 10.2730 11.6299 11.6299 12.1782 12.1782 12.5169 12.5169 12.5446 12.5446 12.9485 12.9485 13.0476 13.0476 13.2605 13.2605 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 ( 14396 PWs) bands (ev): -44.7561 -44.7561 -17.1396 -17.1396 -16.9817 -16.9817 -16.9249 -16.9249 -16.8403 -16.8403 -16.7407 -16.7407 -16.7312 -16.7312 -16.5580 -16.5580 -16.4649 -16.4649 -16.4407 -16.4407 -13.0848 -13.0848 -13.0788 -13.0788 -7.9561 -7.9561 -7.9519 -7.9519 -7.1729 -7.1729 -7.1273 -7.1273 -7.1194 -7.1194 -2.1455 -2.1455 -1.9588 -1.9588 -1.0228 -1.0228 -0.9803 -0.9803 -0.7498 -0.7498 -0.7121 -0.7121 -0.5535 -0.5535 0.5978 0.5978 0.8307 0.8307 0.9408 0.9408 1.8349 1.8349 1.9705 1.9705 2.0508 2.0508 2.0914 2.0914 2.1197 2.1197 2.2211 2.2211 2.2964 2.2964 2.3780 2.3780 2.4570 2.4570 2.5071 2.5071 2.5365 2.5365 2.6092 2.6092 2.6178 2.6178 2.6872 2.6872 9.9581 9.9581 11.4506 11.4506 11.8264 11.8264 12.1921 12.1921 12.3809 12.3809 12.5826 12.5826 13.2215 13.2215 13.5656 13.5657 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 ( 14377 PWs) bands (ev): -44.7561 -44.7561 -17.1529 -17.1529 -16.9834 -16.9834 -16.9173 -16.9173 -16.8560 -16.8560 -16.7319 -16.7319 -16.6989 -16.6989 -16.5724 -16.5724 -16.4731 -16.4731 -16.4379 -16.4379 -13.0810 -13.0810 -13.0721 -13.0721 -7.9541 -7.9541 -7.9537 -7.9537 -7.1743 -7.1743 -7.1238 -7.1238 -7.1210 -7.1210 -2.1837 -2.1837 -1.9750 -1.9750 -1.0479 -1.0479 -1.0137 -1.0137 -0.8816 -0.8816 -0.7686 -0.7686 -0.6090 -0.6090 0.6229 0.6229 0.8578 0.8578 0.9930 0.9930 1.9620 1.9620 2.0097 2.0097 2.0648 2.0648 2.0907 2.0907 2.1955 2.1955 2.2956 2.2956 2.3743 2.3743 2.4245 2.4245 2.4474 2.4474 2.5466 2.5466 2.5832 2.5832 2.5957 2.5957 2.6046 2.6046 2.7095 2.7095 9.7168 9.7168 11.5051 11.5051 11.6971 11.6971 12.0488 12.0488 12.0955 12.0955 12.1813 12.1813 13.5722 13.5722 13.6199 13.6199 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 ( 14379 PWs) bands (ev): -44.7561 -44.7561 -17.1161 -17.1161 -16.9768 -16.9768 -16.9176 -16.9176 -16.8535 -16.8535 -16.7927 -16.7927 -16.7127 -16.7127 -16.5525 -16.5525 -16.4599 -16.4599 -16.4374 -16.4374 -13.0910 -13.0910 -13.0895 -13.0895 -7.9568 -7.9568 -7.9515 -7.9515 -7.1707 -7.1707 -7.1300 -7.1300 -7.1200 -7.1200 -2.0489 -2.0489 -1.9638 -1.9638 -0.9336 -0.9336 -0.8762 -0.8762 -0.7136 -0.7136 -0.5204 -0.5204 -0.4600 -0.4600 0.5886 0.5886 0.7467 0.7467 0.8480 0.8480 1.6742 1.6742 1.7540 1.7540 2.0345 2.0345 2.0880 2.0880 2.1340 2.1340 2.1491 2.1491 2.2575 2.2575 2.3486 2.3486 2.3642 2.3642 2.4320 2.4320 2.4470 2.4470 2.5709 2.5709 2.6041 2.6041 2.6603 2.6603 10.3715 10.3715 11.7479 11.7479 12.0666 12.0666 12.3844 12.3844 12.5745 12.5745 13.1125 13.1125 13.1558 13.1558 13.5166 13.5167 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 ( 14455 PWs) bands (ev): -44.7561 -44.7561 -17.1461 -17.1461 -16.9853 -16.9853 -16.9332 -16.9332 -16.8002 -16.8002 -16.7569 -16.7569 -16.6988 -16.6988 -16.5748 -16.5748 -16.4762 -16.4762 -16.4495 -16.4495 -13.0881 -13.0881 -13.0859 -13.0859 -7.9549 -7.9549 -7.9527 -7.9527 -7.1715 -7.1715 -7.1265 -7.1265 -7.1209 -7.1209 -2.0384 -2.0384 -2.0080 -2.0080 -0.9434 -0.9434 -0.8391 -0.8391 -0.8156 -0.8156 -0.5875 -0.5875 -0.5077 -0.5077 0.4749 0.4749 0.8266 0.8266 0.9116 0.9116 1.6932 1.6932 1.8277 1.8277 2.0428 2.0428 2.1216 2.1216 2.1448 2.1448 2.1852 2.1852 2.2528 2.2528 2.3393 2.3393 2.4176 2.4176 2.4622 2.4622 2.5202 2.5202 2.5699 2.5699 2.6004 2.6004 2.7047 2.7047 10.2730 10.2730 11.6299 11.6299 12.1782 12.1782 12.5169 12.5169 12.5446 12.5446 12.9485 12.9485 13.0476 13.0476 13.2606 13.2606 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 ( 14379 PWs) bands (ev): -44.7561 -44.7561 -17.1161 -17.1161 -16.9768 -16.9768 -16.9176 -16.9176 -16.8535 -16.8535 -16.7927 -16.7927 -16.7127 -16.7127 -16.5525 -16.5525 -16.4599 -16.4599 -16.4374 -16.4374 -13.0910 -13.0910 -13.0895 -13.0895 -7.9568 -7.9568 -7.9515 -7.9515 -7.1707 -7.1707 -7.1300 -7.1300 -7.1200 -7.1200 -2.0489 -2.0489 -1.9638 -1.9638 -0.9336 -0.9336 -0.8762 -0.8762 -0.7136 -0.7136 -0.5204 -0.5204 -0.4600 -0.4600 0.5886 0.5886 0.7467 0.7467 0.8480 0.8480 1.6742 1.6742 1.7540 1.7540 2.0345 2.0345 2.0880 2.0880 2.1340 2.1340 2.1491 2.1491 2.2575 2.2575 2.3486 2.3486 2.3642 2.3642 2.4320 2.4320 2.4470 2.4470 2.5709 2.5709 2.6041 2.6041 2.6603 2.6603 10.3715 10.3715 11.7479 11.7479 12.0666 12.0666 12.3844 12.3844 12.5745 12.5745 13.1125 13.1125 13.1558 13.1558 13.5166 13.5167 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 ( 14371 PWs) bands (ev): -44.7561 -44.7561 -17.0904 -17.0904 -16.9768 -16.9768 -16.9177 -16.9177 -16.8658 -16.8658 -16.8099 -16.8099 -16.7400 -16.7400 -16.5349 -16.5349 -16.4447 -16.4447 -16.4380 -16.4380 -13.0925 -13.0925 -13.0920 -13.0920 -7.9583 -7.9583 -7.9505 -7.9505 -7.1702 -7.1702 -7.1329 -7.1329 -7.1186 -7.1186 -2.0596 -2.0596 -1.9342 -1.9342 -0.9375 -0.9375 -0.9036 -0.9036 -0.6320 -0.6320 -0.4658 -0.4658 -0.4116 -0.4116 0.6119 0.6119 0.7363 0.7363 0.8092 0.8092 1.5737 1.5737 1.7910 1.7910 1.9758 1.9758 2.0677 2.0677 2.1004 2.1004 2.1489 2.1489 2.1696 2.1696 2.3105 2.3105 2.3887 2.3887 2.4502 2.4502 2.4748 2.4748 2.5362 2.5362 2.6075 2.6075 2.6777 2.6777 10.4499 10.4499 11.9007 11.9007 11.9131 11.9131 12.1405 12.1405 12.3972 12.3972 13.4084 13.4084 13.6411 13.6411 13.8245 13.8245 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 6.5224 ev ! total energy = -609.66410535 Ry Harris-Foulkes estimate = -609.66410535 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -321.20593937 Ry hartree contribution = 210.48726539 Ry xc contribution = -131.93920139 Ry ewald contribution = -367.00622999 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2NaInF6.save init_run : 4.04s CPU 4.30s WALL ( 1 calls) electrons : 100.14s CPU 101.22s WALL ( 1 calls) Called by init_run: wfcinit : 3.31s CPU 3.47s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 87.73s CPU 88.59s WALL ( 8 calls) sum_band : 10.38s CPU 10.46s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 2.10s CPU 2.11s WALL ( 9 calls) mix_rho : 0.05s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.39s WALL ( 323 calls) cegterg : 82.16s CPU 82.66s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.36s WALL ( 152 calls) addusdens : 0.43s CPU 0.45s WALL ( 8 calls) Called by *egterg: h_psi : 51.98s CPU 52.42s WALL ( 870 calls) s_psi : 4.81s CPU 4.82s WALL ( 870 calls) g_psi : 0.12s CPU 0.14s WALL ( 699 calls) cdiaghg : 15.59s CPU 15.80s WALL ( 851 calls) cegterg:over : 4.44s CPU 4.43s WALL ( 699 calls) cegterg:upda : 4.08s CPU 4.05s WALL ( 699 calls) cegterg:last : 1.10s CPU 1.12s WALL ( 152 calls) cdiaghg:chol : 0.91s CPU 0.96s WALL ( 851 calls) cdiaghg:inve : 0.70s CPU 0.71s WALL ( 851 calls) cdiaghg:para : 1.30s CPU 1.30s WALL ( 1702 calls) Called by h_psi: h_psi:vloc : 43.12s CPU 43.45s WALL ( 870 calls) h_psi:vnl : 8.65s CPU 8.76s WALL ( 870 calls) add_vuspsi : 4.62s CPU 4.77s WALL ( 870 calls) General routines calbec : 5.33s CPU 5.29s WALL ( 1022 calls) fft : 0.13s CPU 0.11s WALL ( 263 calls) ffts : 0.02s CPU 0.03s WALL ( 68 calls) fftw : 47.60s CPU 48.04s WALL ( 203700 calls) interpolate : 0.06s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 14.74s CPU 14.79s WALL ( 204031 calls) PWSCF : 1m49.69s CPU 1m53.17s WALL This run was terminated on: 17:38:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=