Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 2:22 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 71 20 3241 2429 358 Max 88 72 21 3245 2444 362 Sum 3145 2587 733 116749 87795 12939 bravais-lattice index = 14 lattice parameter (alat) = 11.8858 a.u. unit-cell volume = 1187.3380 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.885838 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 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Rb 9.00 85.46780 Rb( 1.00) Y 11.00 88.90590 Y( 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: 116749 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 87795 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 626, 96) NL pseudopotentials 0.96 Mb ( 313, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3244) G-vector shells 0.01 Mb ( 711) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.67 Mb ( 626, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.59 Mb ( 200, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.94394, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 77.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 14.1 secs total energy = -592.30489855 Ry Harris-Foulkes estimate = -593.36123567 Ry estimated scf accuracy < 1.38870735 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 3.5 total cpu time spent up to now is 23.3 secs total energy = -592.50962615 Ry Harris-Foulkes estimate = -593.46978387 Ry estimated scf accuracy < 2.11305363 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 3.0 total cpu time spent up to now is 31.4 secs total energy = -592.95745881 Ry Harris-Foulkes estimate = -592.96545981 Ry estimated scf accuracy < 0.02181959 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 4.7 total cpu time spent up to now is 41.4 secs total energy = -592.96293520 Ry Harris-Foulkes estimate = -592.96310936 Ry estimated scf accuracy < 0.00100677 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.5 total cpu time spent up to now is 51.0 secs total energy = -592.96312472 Ry Harris-Foulkes estimate = -592.96314260 Ry estimated scf accuracy < 0.00004688 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-08, avg # of iterations = 2.8 total cpu time spent up to now is 59.0 secs total energy = -592.96313525 Ry Harris-Foulkes estimate = -592.96313287 Ry estimated scf accuracy < 0.00000238 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-09, avg # of iterations = 2.0 total cpu time spent up to now is 67.2 secs total energy = -592.96313575 Ry Harris-Foulkes estimate = -592.96313577 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.3 total cpu time spent up to now is 75.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10969 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0788 -21.0788 -21.0422 -21.0422 -18.7057 -18.7057 -18.2753 -18.2753 -18.2753 -18.2753 -17.5118 -17.5118 -17.4359 -17.4359 -17.4359 -17.4359 -16.8015 -16.8015 -16.5508 -16.5508 -16.5508 -16.5508 -15.8155 -15.8155 -14.8877 -14.8877 -14.8877 -14.8877 -5.8961 -5.8961 -5.7422 -5.7422 -5.0669 -5.0669 -5.0669 -5.0669 -4.8734 -4.8734 -4.8734 -4.8734 -0.0708 -0.0708 0.3337 0.3337 0.3337 0.3337 0.5325 0.5325 0.5728 0.5728 0.5728 0.5728 0.8775 0.8775 0.9465 0.9465 0.9465 0.9465 1.2886 1.2886 1.2886 1.2886 1.3154 1.3154 1.4919 1.4919 1.5743 1.5743 1.5743 1.5743 1.6836 1.6836 1.7143 1.7143 1.7143 1.7143 8.3644 8.3644 10.0755 10.0755 10.0755 10.0755 10.1349 10.1349 10.8684 10.8684 10.8684 10.8684 11.5125 11.5127 11.5327 11.5327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 10987 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0748 -21.0748 -21.0447 -21.0447 -18.6984 -18.6984 -18.2682 -18.2682 -18.2569 -18.2569 -17.5405 -17.5405 -17.4942 -17.4942 -17.4861 -17.4861 -16.7303 -16.7303 -16.5133 -16.5133 -16.5117 -16.5117 -15.8433 -15.8433 -14.9042 -14.9042 -14.8947 -14.8947 -5.8665 -5.8665 -5.7430 -5.7430 -5.0387 -5.0387 -5.0190 -5.0190 -4.8815 -4.8815 -4.8652 -4.8652 0.0254 0.0254 0.2744 0.2744 0.2764 0.2764 0.4932 0.4932 0.5723 0.5723 0.5949 0.5949 0.8319 0.8319 1.0022 1.0022 1.0361 1.0361 1.2233 1.2233 1.2317 1.2317 1.3323 1.3323 1.3530 1.3530 1.5009 1.5009 1.5430 1.5430 1.6327 1.6327 1.6625 1.6625 1.6728 1.6728 8.7867 8.7867 10.1049 10.1049 10.1057 10.1057 10.1665 10.1665 11.1080 11.1080 11.1109 11.1109 11.5765 11.5765 11.7529 11.7529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 11033 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0645 -21.0645 -21.0526 -21.0526 -18.6861 -18.6861 -18.2547 -18.2547 -18.2234 -18.2234 -17.5894 -17.5894 -17.5713 -17.5713 -17.5654 -17.5654 -16.6216 -16.6216 -16.4549 -16.4549 -16.4539 -16.4539 -15.8955 -15.8955 -14.9316 -14.9316 -14.9062 -14.9062 -5.8050 -5.8050 -5.7581 -5.7581 -4.9745 -4.9745 -4.9231 -4.9231 -4.9130 -4.9130 -4.8663 -4.8663 0.1690 0.1690 0.1969 0.1969 0.2043 0.2043 0.5075 0.5075 0.6396 0.6396 0.6500 0.6500 0.6853 0.6853 0.9716 0.9716 1.0506 1.0506 1.0579 1.0579 1.1955 1.1955 1.2387 1.2387 1.4149 1.4149 1.4565 1.4565 1.4992 1.4992 1.5122 1.5122 1.5453 1.5453 1.5824 1.5824 9.8101 9.8101 10.1531 10.1531 10.1713 10.1713 10.2493 10.2493 10.9895 10.9895 11.7007 11.7007 11.7098 11.7098 12.1463 12.1463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 10987 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0748 -21.0748 -21.0447 -21.0447 -18.6984 -18.6984 -18.2682 -18.2682 -18.2569 -18.2569 -17.5405 -17.5405 -17.4942 -17.4942 -17.4861 -17.4861 -16.7303 -16.7303 -16.5133 -16.5133 -16.5117 -16.5117 -15.8433 -15.8433 -14.9042 -14.9042 -14.8947 -14.8947 -5.8665 -5.8665 -5.7430 -5.7430 -5.0387 -5.0387 -5.0190 -5.0190 -4.8815 -4.8815 -4.8652 -4.8652 0.0254 0.0254 0.2744 0.2744 0.2764 0.2764 0.4932 0.4932 0.5723 0.5723 0.5949 0.5949 0.8319 0.8319 1.0022 1.0022 1.0361 1.0361 1.2233 1.2233 1.2317 1.2317 1.3323 1.3323 1.3530 1.3530 1.5009 1.5009 1.5430 1.5430 1.6327 1.6327 1.6625 1.6625 1.6728 1.6728 8.7867 8.7867 10.1049 10.1049 10.1057 10.1057 10.1665 10.1665 11.1080 11.1080 11.1109 11.1109 11.5765 11.5765 11.7529 11.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 11022 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0740 -21.0740 -21.0450 -21.0450 -18.6994 -18.6994 -18.2771 -18.2771 -18.2507 -18.2507 -17.5732 -17.5732 -17.4925 -17.4925 -17.4350 -17.4350 -16.7519 -16.7519 -16.5506 -16.5506 -16.4778 -16.4778 -15.8392 -15.8392 -14.9085 -14.9085 -14.8875 -14.8875 -5.8587 -5.8587 -5.7416 -5.7416 -5.0391 -5.0391 -4.9959 -4.9959 -4.8817 -4.8817 -4.8607 -4.8607 -0.0027 -0.0027 0.2360 0.2360 0.3309 0.3309 0.4336 0.4336 0.5986 0.5986 0.6105 0.6105 0.9157 0.9157 0.9529 0.9529 1.0289 1.0289 1.2403 1.2403 1.2455 1.2455 1.2704 1.2704 1.3404 1.3404 1.4716 1.4716 1.5108 1.5108 1.6012 1.6012 1.6325 1.6325 1.7019 1.7019 8.9148 8.9148 10.1160 10.1160 10.1197 10.1197 10.1797 10.1797 11.1498 11.1498 11.1635 11.1635 11.4711 11.4711 11.9707 11.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 11007 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0670 -21.0670 -21.0499 -21.0499 -18.6942 -18.6942 -18.2682 -18.2682 -18.2439 -18.2439 -17.5770 -17.5770 -17.5302 -17.5302 -17.4884 -17.4884 -16.6843 -16.6843 -16.5122 -16.5122 -16.4889 -16.4889 -15.8532 -15.8532 -14.9158 -14.9158 -14.8963 -14.8963 -5.8129 -5.8129 -5.7474 -5.7474 -4.9938 -4.9938 -4.9182 -4.9182 -4.8982 -4.8982 -4.8539 -4.8539 -0.0125 -0.0125 0.2631 0.2631 0.2765 0.2765 0.3762 0.3762 0.6475 0.6475 0.6688 0.6688 0.8470 0.8470 1.0021 1.0021 1.0311 1.0311 1.1046 1.1046 1.1913 1.1913 1.2535 1.2535 1.3356 1.3356 1.4075 1.4075 1.4442 1.4442 1.4934 1.4934 1.5433 1.5433 1.6568 1.6568 9.7048 9.7048 10.1639 10.1639 10.1842 10.1842 10.2464 10.2464 11.3601 11.3601 11.5692 11.5692 11.5774 11.5774 11.9514 11.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 11002 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0592 -21.0592 -21.0568 -21.0568 -18.6899 -18.6899 -18.2626 -18.2626 -18.2341 -18.2341 -17.5861 -17.5861 -17.5687 -17.5687 -17.5090 -17.5090 -16.6425 -16.6425 -16.5142 -16.5142 -16.4543 -16.4543 -15.8703 -15.8703 -14.9240 -14.9240 -14.9010 -14.9010 -5.7775 -5.7775 -5.7671 -5.7671 -4.9441 -4.9441 -4.9324 -4.9324 -4.8813 -4.8813 -4.8633 -4.8633 0.0377 0.0377 0.1983 0.1983 0.2471 0.2471 0.5105 0.5105 0.5373 0.5373 0.6666 0.6666 0.8130 0.8130 1.0227 1.0227 1.0427 1.0427 1.0858 1.0858 1.1827 1.1827 1.2169 1.2169 1.3315 1.3315 1.3648 1.3648 1.4641 1.4641 1.5027 1.5027 1.5226 1.5226 1.5592 1.5592 10.1419 10.1419 10.2017 10.2017 10.2551 10.2551 10.5189 10.5189 10.8714 10.8714 11.6820 11.6820 11.9270 11.9270 12.1051 12.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 10989 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0691 -21.0691 -21.0486 -21.0486 -18.6928 -18.6928 -18.2679 -18.2679 -18.2358 -18.2358 -17.5824 -17.5824 -17.5683 -17.5683 -17.4640 -17.4640 -16.6967 -16.6967 -16.5051 -16.5051 -16.4544 -16.4544 -15.8657 -15.8657 -14.9212 -14.9212 -14.8956 -14.8956 -5.8284 -5.8284 -5.7467 -5.7467 -5.0023 -5.0023 -4.9547 -4.9547 -4.8949 -4.8949 -4.8574 -4.8574 0.1026 0.1026 0.2022 0.2022 0.2369 0.2369 0.4254 0.4254 0.6026 0.6026 0.6417 0.6417 0.8694 0.8694 0.9583 0.9583 1.0750 1.0750 1.1631 1.1631 1.2095 1.2095 1.2333 1.2333 1.3455 1.3455 1.4201 1.4201 1.4932 1.4932 1.5379 1.5379 1.6075 1.6075 1.6266 1.6266 9.3975 9.3975 10.1490 10.1490 10.1570 10.1570 10.2178 10.2178 11.3800 11.3800 11.5076 11.5076 11.6673 11.6673 11.7739 11.7739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 11033 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0645 -21.0645 -21.0526 -21.0526 -18.6861 -18.6861 -18.2547 -18.2547 -18.2234 -18.2234 -17.5894 -17.5894 -17.5713 -17.5713 -17.5654 -17.5654 -16.6216 -16.6216 -16.4549 -16.4549 -16.4539 -16.4539 -15.8955 -15.8955 -14.9316 -14.9316 -14.9062 -14.9062 -5.8050 -5.8050 -5.7581 -5.7581 -4.9745 -4.9745 -4.9231 -4.9231 -4.9130 -4.9130 -4.8663 -4.8663 0.1690 0.1690 0.1969 0.1969 0.2043 0.2043 0.5075 0.5075 0.6396 0.6396 0.6500 0.6500 0.6853 0.6853 0.9716 0.9716 1.0506 1.0506 1.0579 1.0579 1.1955 1.1955 1.2387 1.2387 1.4149 1.4149 1.4565 1.4565 1.4992 1.4992 1.5122 1.5122 1.5453 1.5453 1.5824 1.5824 9.8101 9.8101 10.1531 10.1531 10.1713 10.1713 10.2493 10.2493 10.9895 10.9895 11.7007 11.7007 11.7098 11.7098 12.1463 12.1463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 11007 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0670 -21.0670 -21.0499 -21.0499 -18.6942 -18.6942 -18.2682 -18.2682 -18.2439 -18.2439 -17.5770 -17.5770 -17.5302 -17.5302 -17.4884 -17.4884 -16.6843 -16.6843 -16.5122 -16.5122 -16.4889 -16.4889 -15.8532 -15.8532 -14.9158 -14.9158 -14.8963 -14.8963 -5.8129 -5.8129 -5.7474 -5.7474 -4.9938 -4.9938 -4.9182 -4.9182 -4.8982 -4.8982 -4.8539 -4.8539 -0.0125 -0.0125 0.2631 0.2631 0.2765 0.2765 0.3762 0.3762 0.6475 0.6475 0.6688 0.6688 0.8470 0.8470 1.0021 1.0021 1.0311 1.0311 1.1046 1.1046 1.1913 1.1913 1.2535 1.2535 1.3356 1.3356 1.4075 1.4075 1.4442 1.4442 1.4934 1.4934 1.5433 1.5433 1.6568 1.6568 9.7048 9.7048 10.1639 10.1639 10.1842 10.1842 10.2464 10.2464 11.3601 11.3601 11.5692 11.5692 11.5774 11.5774 11.9514 11.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 10982 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0661 -21.0661 -21.0495 -21.0495 -18.7028 -18.7028 -18.2801 -18.2801 -18.2681 -18.2681 -17.5400 -17.5400 -17.4746 -17.4746 -17.4335 -17.4335 -16.7347 -16.7347 -16.5773 -16.5773 -16.5500 -16.5500 -15.8095 -15.8095 -14.8969 -14.8969 -14.8871 -14.8871 -5.7997 -5.7997 -5.7412 -5.7412 -4.9935 -4.9935 -4.8939 -4.8939 -4.8707 -4.8707 -4.8401 -4.8401 -0.1774 -0.1774 0.2172 0.2172 0.3322 0.3322 0.4185 0.4185 0.7125 0.7125 0.7261 0.7261 0.9187 0.9187 0.9309 0.9309 0.9344 0.9344 1.1753 1.1753 1.1944 1.1944 1.2275 1.2275 1.2656 1.2656 1.3294 1.3294 1.3528 1.3528 1.4622 1.4622 1.5191 1.5191 1.6943 1.6943 10.0972 10.0972 10.1786 10.1786 10.2288 10.2288 10.2835 10.2835 11.1938 11.1938 11.5217 11.5217 11.6859 11.6859 12.2727 12.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 11028 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0621 -21.0621 -21.0530 -21.0530 -18.7002 -18.7002 -18.2747 -18.2747 -18.2653 -18.2653 -17.5506 -17.5506 -17.4879 -17.4879 -17.4548 -17.4548 -16.6942 -16.6942 -16.6072 -16.6072 -16.5120 -16.5120 -15.8186 -15.8186 -14.9000 -14.9000 -14.8918 -14.8918 -5.7805 -5.7805 -5.7504 -5.7504 -4.9673 -4.9673 -4.9079 -4.9079 -4.8503 -4.8503 -4.8463 -4.8463 -0.1520 -0.1520 0.2399 0.2399 0.2776 0.2776 0.4491 0.4491 0.5837 0.5837 0.7266 0.7266 0.9189 0.9189 0.9906 0.9906 1.0202 1.0202 1.1326 1.1326 1.1739 1.1739 1.2089 1.2089 1.2358 1.2358 1.3578 1.3578 1.3845 1.3845 1.4195 1.4195 1.4723 1.4723 1.6548 1.6548 10.1871 10.1871 10.2381 10.2381 10.2912 10.2912 10.6904 10.6904 11.2026 11.2026 11.3747 11.3747 11.8507 11.8507 11.9677 11.9677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 11002 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0592 -21.0592 -21.0568 -21.0568 -18.6899 -18.6899 -18.2626 -18.2626 -18.2341 -18.2341 -17.5861 -17.5861 -17.5687 -17.5687 -17.5090 -17.5090 -16.6425 -16.6425 -16.5142 -16.5142 -16.4543 -16.4543 -15.8703 -15.8703 -14.9240 -14.9240 -14.9010 -14.9010 -5.7775 -5.7775 -5.7671 -5.7671 -4.9441 -4.9441 -4.9324 -4.9324 -4.8813 -4.8813 -4.8633 -4.8633 0.0377 0.0377 0.1983 0.1983 0.2471 0.2471 0.5105 0.5105 0.5373 0.5373 0.6666 0.6666 0.8130 0.8130 1.0227 1.0227 1.0427 1.0427 1.0858 1.0858 1.1827 1.1827 1.2169 1.2169 1.3315 1.3315 1.3648 1.3648 1.4641 1.4641 1.5027 1.5027 1.5226 1.5226 1.5592 1.5592 10.1419 10.1419 10.2017 10.2017 10.2551 10.2551 10.5189 10.5189 10.8714 10.8714 11.6820 11.6820 11.9270 11.9270 12.1051 12.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 11007 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0670 -21.0670 -21.0499 -21.0499 -18.6942 -18.6942 -18.2682 -18.2682 -18.2439 -18.2439 -17.5770 -17.5770 -17.5302 -17.5302 -17.4884 -17.4884 -16.6843 -16.6843 -16.5122 -16.5122 -16.4889 -16.4889 -15.8532 -15.8532 -14.9158 -14.9158 -14.8963 -14.8963 -5.8129 -5.8129 -5.7474 -5.7474 -4.9938 -4.9938 -4.9182 -4.9182 -4.8982 -4.8982 -4.8539 -4.8539 -0.0125 -0.0125 0.2631 0.2631 0.2765 0.2765 0.3762 0.3762 0.6475 0.6475 0.6688 0.6688 0.8470 0.8470 1.0021 1.0021 1.0311 1.0311 1.1046 1.1046 1.1913 1.1913 1.2535 1.2535 1.3356 1.3356 1.4075 1.4075 1.4442 1.4442 1.4934 1.4934 1.5433 1.5433 1.6568 1.6568 9.7048 9.7048 10.1639 10.1639 10.1842 10.1842 10.2464 10.2464 11.3601 11.3601 11.5692 11.5692 11.5774 11.5774 11.9514 11.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 10989 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0691 -21.0691 -21.0486 -21.0486 -18.6928 -18.6928 -18.2679 -18.2679 -18.2358 -18.2358 -17.5824 -17.5824 -17.5683 -17.5683 -17.4640 -17.4640 -16.6967 -16.6967 -16.5051 -16.5051 -16.4544 -16.4544 -15.8657 -15.8657 -14.9212 -14.9212 -14.8956 -14.8956 -5.8284 -5.8284 -5.7467 -5.7467 -5.0023 -5.0023 -4.9547 -4.9547 -4.8949 -4.8949 -4.8574 -4.8574 0.1026 0.1026 0.2022 0.2022 0.2369 0.2369 0.4254 0.4254 0.6026 0.6026 0.6417 0.6417 0.8694 0.8694 0.9583 0.9583 1.0750 1.0750 1.1631 1.1631 1.2095 1.2095 1.2333 1.2333 1.3455 1.3455 1.4201 1.4201 1.4932 1.4932 1.5379 1.5379 1.6075 1.6075 1.6266 1.6266 9.3975 9.3975 10.1490 10.1490 10.1570 10.1570 10.2178 10.2178 11.3800 11.3800 11.5076 11.5076 11.6673 11.6673 11.7739 11.7739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 10972 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0611 -21.0611 -21.0543 -21.0543 -18.6963 -18.6963 -18.2736 -18.2736 -18.2498 -18.2498 -17.5813 -17.5813 -17.5182 -17.5182 -17.4575 -17.4575 -16.6858 -16.6858 -16.5772 -16.5772 -16.4745 -16.4745 -15.8383 -15.8383 -14.9118 -14.9118 -14.8925 -14.8925 -5.7804 -5.7804 -5.7555 -5.7555 -4.9581 -4.9581 -4.9177 -4.9177 -4.8665 -4.8665 -4.8489 -4.8489 -0.0794 -0.0794 0.2154 0.2154 0.3351 0.3351 0.3763 0.3763 0.5426 0.5426 0.7208 0.7208 0.9454 0.9454 0.9779 0.9779 1.0637 1.0637 1.1124 1.1124 1.1594 1.1594 1.2230 1.2230 1.2938 1.2938 1.3155 1.3155 1.3980 1.3980 1.4462 1.4462 1.5137 1.5137 1.6151 1.6151 10.1758 10.1758 10.2069 10.2069 10.2748 10.2748 10.5744 10.5744 11.3563 11.3563 11.4897 11.4897 11.6367 11.6367 12.0267 12.0267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 11002 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0592 -21.0592 -21.0568 -21.0568 -18.6899 -18.6899 -18.2626 -18.2626 -18.2341 -18.2341 -17.5861 -17.5861 -17.5687 -17.5687 -17.5090 -17.5090 -16.6425 -16.6425 -16.5142 -16.5142 -16.4543 -16.4543 -15.8703 -15.8703 -14.9240 -14.9240 -14.9010 -14.9010 -5.7775 -5.7775 -5.7671 -5.7671 -4.9441 -4.9441 -4.9324 -4.9324 -4.8813 -4.8813 -4.8633 -4.8633 0.0377 0.0377 0.1983 0.1983 0.2471 0.2471 0.5105 0.5105 0.5373 0.5373 0.6666 0.6666 0.8130 0.8130 1.0227 1.0227 1.0427 1.0427 1.0858 1.0858 1.1827 1.1827 1.2169 1.2169 1.3315 1.3315 1.3648 1.3648 1.4641 1.4641 1.5027 1.5027 1.5226 1.5226 1.5592 1.5592 10.1419 10.1419 10.2017 10.2017 10.2551 10.2551 10.5189 10.5189 10.8714 10.8714 11.6820 11.6820 11.9270 11.9270 12.1051 12.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 10972 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0611 -21.0611 -21.0543 -21.0543 -18.6963 -18.6963 -18.2736 -18.2736 -18.2498 -18.2498 -17.5813 -17.5813 -17.5182 -17.5182 -17.4575 -17.4575 -16.6858 -16.6858 -16.5772 -16.5772 -16.4745 -16.4745 -15.8383 -15.8383 -14.9118 -14.9118 -14.8925 -14.8925 -5.7804 -5.7804 -5.7555 -5.7555 -4.9581 -4.9581 -4.9177 -4.9177 -4.8665 -4.8665 -4.8489 -4.8489 -0.0794 -0.0794 0.2154 0.2154 0.3351 0.3351 0.3763 0.3763 0.5426 0.5426 0.7208 0.7208 0.9454 0.9454 0.9779 0.9779 1.0637 1.0637 1.1124 1.1124 1.1594 1.1594 1.2230 1.2230 1.2938 1.2938 1.3155 1.3155 1.3980 1.3980 1.4462 1.4462 1.5137 1.5137 1.6151 1.6151 10.1758 10.1758 10.2069 10.2069 10.2748 10.2748 10.5744 10.5744 11.3563 11.3563 11.4897 11.4897 11.6367 11.6367 12.0267 12.0267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 11028 PWs) bands (ev): -44.6813 -44.6813 -36.2297 -36.2297 -21.0621 -21.0621 -21.0530 -21.0530 -18.7002 -18.7002 -18.2747 -18.2747 -18.2653 -18.2653 -17.5506 -17.5506 -17.4879 -17.4879 -17.4548 -17.4548 -16.6942 -16.6942 -16.6072 -16.6072 -16.5120 -16.5120 -15.8186 -15.8186 -14.9000 -14.9000 -14.8918 -14.8918 -5.7805 -5.7805 -5.7504 -5.7504 -4.9673 -4.9673 -4.9079 -4.9079 -4.8503 -4.8503 -4.8463 -4.8463 -0.1520 -0.1520 0.2399 0.2399 0.2776 0.2776 0.4491 0.4491 0.5837 0.5837 0.7266 0.7266 0.9189 0.9189 0.9906 0.9906 1.0202 1.0202 1.1326 1.1326 1.1739 1.1739 1.2089 1.2089 1.2358 1.2358 1.3578 1.3578 1.3845 1.3845 1.4195 1.4195 1.4723 1.4723 1.6548 1.6548 10.1871 10.1871 10.2381 10.2381 10.2912 10.2912 10.6904 10.6904 11.2026 11.2026 11.3747 11.3747 11.8507 11.8507 11.9677 11.9677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1738 ev ! total energy = -592.96313578 Ry Harris-Foulkes estimate = -592.96313579 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -290.02820938 Ry hartree contribution = 184.42261820 Ry xc contribution = -129.60603789 Ry ewald contribution = -357.75150671 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2NaYF6.save init_run : 3.15s CPU 3.25s WALL ( 1 calls) electrons : 68.16s CPU 69.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.70s CPU 2.74s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 57.98s CPU 58.72s WALL ( 8 calls) sum_band : 9.22s CPU 9.32s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.91s CPU 0.95s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.22s WALL ( 323 calls) cegterg : 55.81s CPU 56.35s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.71s WALL ( 152 calls) addusdens : 0.75s CPU 0.77s WALL ( 8 calls) Called by *egterg: h_psi : 38.92s CPU 39.28s WALL ( 687 calls) s_psi : 2.37s CPU 2.36s WALL ( 687 calls) g_psi : 0.10s CPU 0.09s WALL ( 516 calls) cdiaghg : 9.34s CPU 9.42s WALL ( 668 calls) cegterg:over : 2.40s CPU 2.48s WALL ( 516 calls) cegterg:upda : 2.15s CPU 2.19s WALL ( 516 calls) cegterg:last : 0.76s CPU 0.77s WALL ( 152 calls) cdiaghg:chol : 0.59s CPU 0.56s WALL ( 668 calls) cdiaghg:inve : 0.42s CPU 0.42s WALL ( 668 calls) cdiaghg:para : 0.69s CPU 0.71s WALL ( 1336 calls) Called by h_psi: h_psi:vloc : 33.92s CPU 34.29s WALL ( 687 calls) h_psi:vnl : 4.82s CPU 4.83s WALL ( 687 calls) add_vuspsi : 2.38s CPU 2.41s WALL ( 687 calls) General routines calbec : 3.30s CPU 3.26s WALL ( 839 calls) fft : 0.10s CPU 0.11s WALL ( 263 calls) ffts : 0.04s CPU 0.02s WALL ( 68 calls) fftw : 37.82s CPU 38.38s WALL ( 188616 calls) interpolate : 0.06s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 11.54s CPU 11.82s WALL ( 188947 calls) PWSCF : 1m16.68s CPU 1m20.73s WALL This run was terminated on: 18: 3:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=