Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:36: 0 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 109 109 29 4551 4551 639 Max 110 110 30 4554 4554 644 Sum 3949 3949 1069 163875 163875 23097 bravais-lattice index = 14 lattice parameter (alat) = 11.8089 a.u. unit-cell volume = 1160.7122 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 11.808898 celldm(2)= 1.000000 celldm(3)= 0.813890 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.813890 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.228667 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ga 13.00 69.72300 Ga( 1.00) F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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 0.2457334), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4914668), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2457334), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4914668), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2457334), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4914668), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2457334), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4914668), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2457334), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4914668), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2457334), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4914668), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2457334), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4914668), 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 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 163875 G-vectors FFT dimensions: ( 80, 80, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 1154, 92) NL pseudopotentials 2.25 Mb ( 577, 256) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4551) G-vector shells 0.02 Mb ( 2077) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.48 Mb ( 1154, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.72 Mb ( 256, 2, 92) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 75.91630, renormalised to 76.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 148.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 20.7 secs total energy = -557.54669995 Ry Harris-Foulkes estimate = -558.54234327 Ry estimated scf accuracy < 1.28422817 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 4.2 total cpu time spent up to now is 36.0 secs total energy = -557.82835629 Ry Harris-Foulkes estimate = -558.48198921 Ry estimated scf accuracy < 1.33299979 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 2.0 total cpu time spent up to now is 47.8 secs total energy = -558.12019829 Ry Harris-Foulkes estimate = -558.12318249 Ry estimated scf accuracy < 0.01141650 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 7.9 total cpu time spent up to now is 66.4 secs total energy = -558.12339998 Ry Harris-Foulkes estimate = -558.12328483 Ry estimated scf accuracy < 0.00031314 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-07, avg # of iterations = 4.7 total cpu time spent up to now is 81.7 secs total energy = -558.12348805 Ry Harris-Foulkes estimate = -558.12349314 Ry estimated scf accuracy < 0.00002790 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-08, avg # of iterations = 2.3 total cpu time spent up to now is 94.4 secs total energy = -558.12349881 Ry Harris-Foulkes estimate = -558.12349804 Ry estimated scf accuracy < 0.00000203 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 3.9 total cpu time spent up to now is 109.3 secs total energy = -558.12349978 Ry Harris-Foulkes estimate = -558.12349978 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 2.9 total cpu time spent up to now is 123.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20533 PWs) bands (ev): -39.0103 -39.0103 -18.2688 -18.2688 -17.7883 -17.7883 -17.6322 -17.6322 -17.6296 -17.6296 -17.5540 -17.5540 -17.5536 -17.5536 -13.9677 -13.9677 -13.8931 -13.8931 -9.3657 -9.3657 -9.3557 -9.3557 -8.9417 -8.9417 -8.8934 -8.8934 -8.8911 -8.8911 -3.1825 -3.1825 -2.6867 -2.6867 -2.5924 -2.5924 -2.0066 -2.0066 -1.5415 -1.5415 -1.4488 -1.4488 -1.2040 -1.2040 -0.8320 -0.8320 -0.2574 -0.2574 -0.2243 -0.2243 0.3410 0.3410 0.9004 0.9004 0.9232 0.9232 1.2322 1.2322 1.3528 1.3528 1.4709 1.4709 1.4796 1.4796 1.4981 1.4981 1.5059 1.5059 1.7517 1.7517 1.7967 1.7967 1.8471 1.8471 1.8762 1.8762 1.9435 1.9435 8.3217 8.3217 10.3760 10.3760 11.3481 11.3481 11.3830 11.3830 11.5769 11.5769 11.5900 11.5900 11.8775 11.8775 11.8915 11.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2457 ( 20461 PWs) bands (ev): -39.0103 -39.0103 -18.2464 -18.2464 -17.8126 -17.8126 -17.6264 -17.6264 -17.6242 -17.6242 -17.5592 -17.5592 -17.5583 -17.5583 -13.9619 -13.9619 -13.8990 -13.8990 -9.3664 -9.3664 -9.3571 -9.3571 -8.9422 -8.9422 -8.8962 -8.8962 -8.8916 -8.8916 -3.1416 -3.1416 -2.7938 -2.7938 -2.5086 -2.5086 -2.0203 -2.0203 -1.7713 -1.7713 -1.5460 -1.5460 -1.2265 -1.2265 -0.6633 -0.6633 -0.1417 -0.1417 -0.0709 -0.0709 0.4436 0.4436 0.8808 0.8808 0.9393 0.9393 1.2569 1.2569 1.2676 1.2676 1.3672 1.3672 1.4749 1.4749 1.4787 1.4787 1.5413 1.5413 1.6948 1.6948 1.8025 1.8025 1.8280 1.8280 1.9041 1.9041 1.9057 1.9057 8.7056 8.7056 10.6726 10.6726 10.6930 10.6930 10.6965 10.6965 11.5232 11.5232 11.5292 11.5292 12.1216 12.1216 12.6436 12.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4915 ( 20407 PWs) bands (ev): -39.0102 -39.0102 -18.2036 -18.2036 -17.8584 -17.8584 -17.6140 -17.6140 -17.6132 -17.6132 -17.5705 -17.5705 -17.5682 -17.5682 -13.9497 -13.9497 -13.9112 -13.9112 -9.3675 -9.3675 -9.3595 -9.3595 -8.9429 -8.9429 -8.9007 -8.9007 -8.8923 -8.8923 -3.0660 -3.0660 -2.9347 -2.9347 -2.4427 -2.4427 -1.9991 -1.9991 -1.8686 -1.8686 -1.7339 -1.7339 -1.4402 -1.4402 -0.4223 -0.4223 0.0587 0.0587 0.1900 0.1900 0.6123 0.6123 0.8537 0.8537 0.9106 0.9106 1.0255 1.0255 1.3062 1.3062 1.3175 1.3175 1.4267 1.4267 1.4306 1.4306 1.6248 1.6248 1.6513 1.6513 1.7654 1.7654 1.8152 1.8152 1.8456 1.8456 1.9173 1.9173 9.3534 9.3534 10.4920 10.4920 10.5059 10.5059 10.9281 10.9281 10.9335 10.9335 11.3173 11.3173 12.7521 12.7522 13.4489 13.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 20525 PWs) bands (ev): -39.0103 -39.0103 -18.2582 -18.2582 -17.7843 -17.7843 -17.6411 -17.6411 -17.6317 -17.6317 -17.5576 -17.5576 -17.5534 -17.5534 -13.9655 -13.9655 -13.9059 -13.9059 -9.3656 -9.3656 -9.3556 -9.3556 -8.9412 -8.9412 -8.8939 -8.8939 -8.8909 -8.8909 -3.1091 -3.1091 -2.7118 -2.7118 -2.5150 -2.5150 -1.8815 -1.8815 -1.5718 -1.5718 -1.3748 -1.3748 -1.2108 -1.2108 -0.7868 -0.7868 -0.2597 -0.2597 -0.2015 -0.2015 0.3192 0.3192 0.8594 0.8594 0.8879 0.8879 1.0970 1.0970 1.1918 1.1918 1.4308 1.4308 1.4654 1.4654 1.4961 1.4961 1.5282 1.5282 1.6502 1.6502 1.7398 1.7398 1.7856 1.7856 1.8313 1.8313 1.9559 1.9559 8.6462 8.6462 10.5714 10.5714 11.0151 11.0151 11.3697 11.3697 11.5289 11.5289 11.7481 11.7481 11.9678 11.9678 12.2463 12.2463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2457 ( 20458 PWs) bands (ev): -39.0103 -39.0103 -18.2370 -18.2370 -17.8078 -17.8078 -17.6340 -17.6340 -17.6262 -17.6262 -17.5634 -17.5634 -17.5581 -17.5581 -13.9613 -13.9613 -13.9110 -13.9110 -9.3663 -9.3663 -9.3570 -9.3570 -8.9417 -8.9417 -8.8966 -8.8966 -8.8916 -8.8916 -3.0801 -3.0801 -2.7785 -2.7785 -2.4702 -2.4702 -1.8902 -1.8902 -1.7106 -1.7106 -1.4895 -1.4895 -1.2392 -1.2392 -0.6764 -0.6764 -0.1895 -0.1895 -0.0308 -0.0308 0.3722 0.3722 0.8078 0.8078 0.9046 0.9046 1.1649 1.1649 1.2252 1.2252 1.2630 1.2630 1.4529 1.4529 1.4951 1.4951 1.5269 1.5269 1.6238 1.6238 1.7600 1.7600 1.7870 1.7870 1.8379 1.8379 1.9285 1.9285 8.9281 8.9281 10.8107 10.8107 10.8208 10.8208 11.0747 11.0747 11.4892 11.4892 11.7806 11.7806 11.8134 11.8134 12.6830 12.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4915 ( 20445 PWs) bands (ev): -39.0102 -39.0102 -18.1965 -18.1965 -17.8518 -17.8518 -17.6195 -17.6195 -17.6142 -17.6142 -17.5755 -17.5755 -17.5691 -17.5691 -13.9527 -13.9527 -13.9210 -13.9210 -9.3676 -9.3676 -9.3593 -9.3593 -8.9425 -8.9425 -8.9010 -8.9010 -8.8926 -8.8926 -3.0151 -3.0151 -2.8983 -2.8983 -2.4209 -2.4209 -1.9109 -1.9109 -1.7979 -1.7979 -1.6142 -1.6142 -1.3903 -1.3903 -0.4776 -0.4776 -0.0301 -0.0301 0.0764 0.0764 0.5622 0.5622 0.7263 0.7263 0.8807 0.8807 0.9866 0.9866 1.2956 1.2956 1.3228 1.3228 1.4248 1.4248 1.4389 1.4389 1.5745 1.5745 1.6142 1.6142 1.7032 1.7032 1.7918 1.7918 1.8369 1.8369 1.8867 1.8867 9.3925 9.3925 10.6461 10.6461 10.9155 10.9155 10.9555 10.9555 11.2144 11.2144 11.6172 11.6172 12.5473 12.5473 13.4121 13.4122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 20479 PWs) bands (ev): -39.0103 -39.0103 -18.2404 -18.2404 -17.7777 -17.7777 -17.6580 -17.6580 -17.6334 -17.6334 -17.5640 -17.5640 -17.5527 -17.5527 -13.9578 -13.9578 -13.9306 -13.9306 -9.3654 -9.3654 -9.3555 -9.3555 -8.9405 -8.9405 -8.8949 -8.8949 -8.8904 -8.8904 -2.9457 -2.9457 -2.7664 -2.7664 -2.4173 -2.4173 -1.7268 -1.7268 -1.4715 -1.4715 -1.2966 -1.2966 -1.2354 -1.2354 -0.6897 -0.6897 -0.2827 -0.2827 -0.0913 -0.0913 0.2284 0.2284 0.6864 0.6864 0.7953 0.7953 0.8311 0.8311 1.0178 1.0178 1.4111 1.4111 1.4333 1.4333 1.4582 1.4582 1.4677 1.4677 1.4761 1.4761 1.6772 1.6772 1.7746 1.7746 1.8395 1.8395 1.9398 1.9398 9.2667 9.2667 10.5918 10.5918 10.8186 10.8186 11.3988 11.3988 11.8943 11.8943 12.0201 12.0201 12.3161 12.3161 12.6806 12.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2457 ( 20514 PWs) bands (ev): -39.0103 -39.0103 -18.2211 -18.2211 -17.7996 -17.7996 -17.6492 -17.6492 -17.6275 -17.6275 -17.5702 -17.5702 -17.5579 -17.5579 -13.9567 -13.9567 -13.9339 -13.9339 -9.3663 -9.3663 -9.3568 -9.3568 -8.9411 -8.9411 -8.8973 -8.8973 -8.8915 -8.8915 -2.9541 -2.9541 -2.7699 -2.7699 -2.4180 -2.4180 -1.7208 -1.7208 -1.5139 -1.5139 -1.3822 -1.3822 -1.2622 -1.2622 -0.6423 -0.6423 -0.2127 -0.2127 -0.1441 -0.1441 0.2963 0.2963 0.5986 0.5986 0.8026 0.8026 0.9961 0.9961 1.0818 1.0818 1.2810 1.2810 1.3839 1.3839 1.4758 1.4758 1.5011 1.5011 1.5147 1.5147 1.7082 1.7082 1.7632 1.7632 1.8234 1.8234 1.9126 1.9126 9.3470 9.3470 10.9463 10.9463 11.1467 11.1467 11.1986 11.1986 11.7871 11.7871 12.0477 12.0477 12.1161 12.1161 12.7521 12.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4915 ( 20500 PWs) bands (ev): -39.0102 -39.0102 -18.1846 -18.1846 -17.8402 -17.8402 -17.6306 -17.6306 -17.6146 -17.6146 -17.5846 -17.5846 -17.5697 -17.5697 -13.9552 -13.9552 -13.9391 -13.9391 -9.3679 -9.3679 -9.3590 -9.3590 -8.9420 -8.9420 -8.9015 -8.9015 -8.8931 -8.8931 -2.9224 -2.9224 -2.8420 -2.8420 -2.3836 -2.3836 -1.7734 -1.7734 -1.6767 -1.6767 -1.3794 -1.3794 -1.2302 -1.2302 -0.5705 -0.5705 -0.2933 -0.2933 -0.0830 -0.0830 0.4223 0.4223 0.5750 0.5750 0.7457 0.7457 0.9745 0.9745 1.2539 1.2539 1.2837 1.2837 1.4206 1.4206 1.4593 1.4593 1.5200 1.5200 1.5451 1.5451 1.6990 1.6990 1.7235 1.7235 1.7901 1.7901 1.8704 1.8704 9.5226 9.5226 11.0813 11.0813 11.1142 11.1142 11.5870 11.5870 11.6508 11.6508 11.8992 11.8992 12.4496 12.4497 13.0328 13.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20501 PWs) bands (ev): -39.0103 -39.0103 -18.2439 -18.2439 -17.7790 -17.7790 -17.6516 -17.6516 -17.6366 -17.6366 -17.5609 -17.5609 -17.5542 -17.5542 -13.9606 -13.9606 -13.9246 -13.9246 -9.3654 -9.3654 -9.3555 -9.3555 -8.9406 -8.9406 -8.8946 -8.8946 -8.8906 -8.8906 -2.9902 -2.9902 -2.7376 -2.7376 -2.4418 -2.4418 -1.7054 -1.7054 -1.5613 -1.5613 -1.2931 -1.2931 -1.2497 -1.2497 -0.7106 -0.7106 -0.2301 -0.2301 -0.1595 -0.1595 0.2577 0.2577 0.7856 0.7856 0.8371 0.8371 0.8608 0.8608 0.9629 0.9629 1.4052 1.4052 1.4314 1.4314 1.4800 1.4800 1.4999 1.4999 1.6285 1.6285 1.6859 1.6859 1.7313 1.7313 1.7804 1.7804 1.9382 1.9382 9.1157 9.1157 10.7158 10.7158 10.8087 10.8087 11.3931 11.3931 11.8089 11.8089 12.0825 12.0826 12.2530 12.2530 12.4800 12.4800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2457 ( 20497 PWs) bands (ev): -39.0103 -39.0103 -18.2242 -18.2242 -17.8013 -17.8013 -17.6435 -17.6435 -17.6303 -17.6303 -17.5668 -17.5668 -17.5596 -17.5596 -13.9590 -13.9590 -13.9281 -13.9281 -9.3663 -9.3663 -9.3569 -9.3569 -8.9412 -8.9412 -8.8971 -8.8971 -8.8916 -8.8916 -2.9744 -2.9744 -2.7793 -2.7793 -2.4195 -2.4195 -1.7378 -1.7378 -1.5988 -1.5988 -1.4035 -1.4035 -1.2431 -1.2431 -0.6591 -0.6591 -0.2051 -0.2051 -0.0896 -0.0896 0.3016 0.3016 0.6518 0.6518 0.7864 0.7864 1.0482 1.0482 1.0888 1.0888 1.2913 1.2913 1.4088 1.4088 1.4871 1.4871 1.5127 1.5127 1.6094 1.6094 1.6681 1.6681 1.7378 1.7378 1.8180 1.8180 1.9065 1.9065 9.2584 9.2584 10.9723 10.9723 11.1510 11.1510 11.2571 11.2571 11.6392 11.6392 11.7721 11.7721 12.0364 12.0364 12.7140 12.7140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4915 ( 20496 PWs) bands (ev): -39.0102 -39.0102 -18.1869 -18.1869 -17.8426 -17.8426 -17.6266 -17.6266 -17.6168 -17.6168 -17.5804 -17.5804 -17.5715 -17.5715 -13.9555 -13.9555 -13.9349 -13.9349 -9.3678 -9.3678 -9.3591 -9.3591 -8.9421 -8.9421 -8.9013 -8.9013 -8.8930 -8.8930 -2.9380 -2.9380 -2.8567 -2.8567 -2.3855 -2.3855 -1.7972 -1.7972 -1.6674 -1.6674 -1.4471 -1.4471 -1.3266 -1.3266 -0.5469 -0.5469 -0.1981 -0.1981 -0.0439 -0.0439 0.4736 0.4736 0.5883 0.5883 0.7570 0.7570 0.9760 0.9760 1.2716 1.2716 1.3076 1.3076 1.4216 1.4216 1.4484 1.4484 1.5252 1.5252 1.6008 1.6008 1.6332 1.6332 1.7384 1.7384 1.8263 1.8263 1.8487 1.8487 9.4854 9.4854 10.9989 10.9989 11.1666 11.1666 11.3924 11.3924 11.5447 11.5447 11.9184 11.9184 12.2730 12.2730 13.0584 13.0585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 20507 PWs) bands (ev): -39.0103 -39.0103 -18.2348 -18.2348 -17.7755 -17.7755 -17.6568 -17.6568 -17.6416 -17.6416 -17.5621 -17.5621 -17.5553 -17.5553 -13.9524 -13.9524 -13.9412 -13.9412 -9.3653 -9.3653 -9.3555 -9.3555 -8.9403 -8.9403 -8.8949 -8.8949 -8.8905 -8.8905 -2.8696 -2.8696 -2.7904 -2.7904 -2.4083 -2.4083 -1.6327 -1.6327 -1.4214 -1.4214 -1.3598 -1.3598 -1.2414 -1.2414 -0.6406 -0.6406 -0.2125 -0.2125 -0.0926 -0.0926 0.1920 0.1920 0.6192 0.6192 0.7621 0.7621 0.7986 0.7986 0.8266 0.8266 1.4317 1.4317 1.4518 1.4518 1.4755 1.4755 1.4842 1.4842 1.5235 1.5235 1.6743 1.6743 1.7292 1.7292 1.7435 1.7435 1.9165 1.9165 9.4407 9.4407 10.6751 10.6751 10.8876 10.8876 11.3964 11.3964 12.0594 12.0594 12.2118 12.2118 12.4263 12.4263 12.8063 12.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2457 ( 20499 PWs) bands (ev): -39.0103 -39.0103 -18.2161 -18.2161 -17.7970 -17.7970 -17.6483 -17.6483 -17.6347 -17.6347 -17.5682 -17.5682 -17.5609 -17.5609 -13.9532 -13.9532 -13.9431 -13.9431 -9.3663 -9.3663 -9.3568 -9.3568 -8.9409 -8.9409 -8.8974 -8.8974 -8.8916 -8.8916 -2.8758 -2.8758 -2.8042 -2.8042 -2.3995 -2.3995 -1.6683 -1.6683 -1.4749 -1.4749 -1.3569 -1.3569 -1.2223 -1.2223 -0.6270 -0.6270 -0.2240 -0.2240 -0.1927 -0.1927 0.2742 0.2742 0.5396 0.5396 0.6889 0.6889 0.9931 0.9931 1.0252 1.0252 1.2986 1.2986 1.4263 1.4263 1.4736 1.4736 1.5105 1.5105 1.5276 1.5276 1.6551 1.6551 1.7314 1.7314 1.7911 1.7911 1.8824 1.8824 9.5010 9.5010 10.9897 10.9897 11.2210 11.2210 11.3796 11.3796 11.8962 11.8962 11.9438 11.9438 12.0609 12.0609 12.8984 12.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4915 ( 20482 PWs) bands (ev): -39.0102 -39.0102 -18.1809 -18.1809 -17.8366 -17.8366 -17.6301 -17.6301 -17.6202 -17.6202 -17.5824 -17.5824 -17.5735 -17.5735 -13.9543 -13.9543 -13.9464 -13.9464 -9.3679 -9.3679 -9.3590 -9.3590 -8.9418 -8.9418 -8.9015 -8.9015 -8.8933 -8.8933 -2.8817 -2.8817 -2.8346 -2.8346 -2.3642 -2.3642 -1.7216 -1.7216 -1.5653 -1.5653 -1.3603 -1.3603 -1.2482 -1.2482 -0.5852 -0.5852 -0.3322 -0.3322 -0.1577 -0.1577 0.4320 0.4320 0.5393 0.5393 0.6495 0.6495 0.9777 0.9777 1.2518 1.2518 1.2811 1.2811 1.4141 1.4141 1.4378 1.4378 1.5276 1.5276 1.5539 1.5539 1.6268 1.6268 1.7376 1.7376 1.7860 1.7860 1.8266 1.8266 9.5885 9.5885 11.2059 11.2059 11.3359 11.3359 11.4957 11.4957 11.9275 11.9275 12.1229 12.1230 12.2329 12.2329 12.8116 12.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2457 ( 20458 PWs) bands (ev): -39.0103 -39.0103 -18.2369 -18.2369 -17.8078 -17.8078 -17.6345 -17.6345 -17.6256 -17.6256 -17.5627 -17.5627 -17.5588 -17.5588 -13.9616 -13.9616 -13.9107 -13.9107 -9.3664 -9.3664 -9.3570 -9.3570 -8.9418 -8.9418 -8.8967 -8.8967 -8.8915 -8.8915 -3.0737 -3.0737 -2.7910 -2.7910 -2.4598 -2.4598 -1.8979 -1.8979 -1.7206 -1.7206 -1.4822 -1.4822 -1.2371 -1.2371 -0.6655 -0.6655 -0.1640 -0.1640 -0.0626 -0.0626 0.3849 0.3849 0.8048 0.8048 0.8650 0.8650 1.1653 1.1653 1.2232 1.2232 1.2840 1.2840 1.4644 1.4644 1.4828 1.4828 1.5484 1.5484 1.6428 1.6428 1.7224 1.7224 1.7690 1.7690 1.8673 1.8673 1.9252 1.9252 8.9322 8.9322 10.7789 10.7789 10.9306 10.9306 10.9682 10.9682 11.6214 11.6214 11.6501 11.6501 11.8582 11.8582 12.6122 12.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.4915 ( 20445 PWs) bands (ev): -39.0102 -39.0102 -18.1965 -18.1965 -17.8518 -17.8518 -17.6201 -17.6201 -17.6136 -17.6136 -17.5749 -17.5749 -17.5697 -17.5697 -13.9530 -13.9530 -13.9207 -13.9207 -9.3676 -9.3676 -9.3593 -9.3593 -8.9425 -8.9425 -8.9010 -8.9010 -8.8926 -8.8926 -3.0118 -3.0118 -2.9035 -2.9035 -2.4163 -2.4163 -1.9068 -1.9068 -1.7901 -1.7901 -1.6262 -1.6262 -1.4020 -1.4020 -0.4761 -0.4761 -0.0397 -0.0397 0.1227 0.1227 0.5547 0.5547 0.7076 0.7076 0.8593 0.8593 0.9946 0.9946 1.2682 1.2682 1.3475 1.3475 1.4199 1.4199 1.4532 1.4532 1.5979 1.5979 1.6223 1.6223 1.6725 1.6725 1.7875 1.7875 1.8440 1.8440 1.8873 1.8873 9.3698 9.3698 10.8057 10.8057 10.8169 10.8169 11.0518 11.0518 11.1169 11.1169 11.6079 11.6079 12.4942 12.4942 13.3902 13.3903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2457 ( 20514 PWs) bands (ev): -39.0103 -39.0103 -18.2211 -18.2211 -17.7997 -17.7997 -17.6495 -17.6495 -17.6271 -17.6271 -17.5699 -17.5699 -17.5583 -17.5583 -13.9576 -13.9576 -13.9330 -13.9330 -9.3663 -9.3663 -9.3568 -9.3568 -8.9411 -8.9411 -8.8974 -8.8974 -8.8914 -8.8914 -2.9284 -2.9284 -2.8073 -2.8073 -2.3975 -2.3975 -1.7508 -1.7508 -1.4919 -1.4919 -1.4293 -1.4293 -1.2182 -1.2182 -0.6280 -0.6280 -0.2095 -0.2095 -0.1278 -0.1278 0.2968 0.2968 0.5454 0.5454 0.7575 0.7575 1.0467 1.0467 1.0769 1.0769 1.3078 1.3078 1.3884 1.3884 1.4642 1.4642 1.5078 1.5078 1.5291 1.5291 1.6977 1.6977 1.7267 1.7267 1.8618 1.8618 1.9016 1.9016 9.3615 9.3615 10.8628 10.8628 11.1600 11.1600 11.3158 11.3158 11.7114 11.7114 11.9868 11.9868 12.3089 12.3089 12.7170 12.7172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4915 ( 20500 PWs) bands (ev): -39.0102 -39.0102 -18.1846 -18.1846 -17.8403 -17.8403 -17.6309 -17.6309 -17.6142 -17.6142 -17.5842 -17.5842 -17.5701 -17.5701 -13.9561 -13.9561 -13.9382 -13.9382 -9.3679 -9.3679 -9.3590 -9.3590 -8.9420 -8.9420 -8.9015 -8.9015 -8.8930 -8.8930 -2.9116 -2.9116 -2.8568 -2.8568 -2.3752 -2.3752 -1.7526 -1.7526 -1.6822 -1.6822 -1.3635 -1.3635 -1.3005 -1.3005 -0.5513 -0.5513 -0.2842 -0.2842 -0.0269 -0.0269 0.4111 0.4111 0.5335 0.5335 0.7231 0.7231 0.9850 0.9850 1.2486 1.2486 1.2875 1.2875 1.4263 1.4263 1.4713 1.4713 1.5193 1.5193 1.5664 1.5664 1.6842 1.6842 1.6967 1.6967 1.8194 1.8194 1.8612 1.8612 9.4903 9.4903 11.2499 11.2499 11.2810 11.2810 11.4345 11.4345 11.5940 11.5940 11.9523 11.9523 12.1790 12.1790 13.0071 13.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 6.9120 ev ! total energy = -558.12349984 Ry Harris-Foulkes estimate = -558.12349983 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -395.32121520 Ry hartree contribution = 245.28934180 Ry xc contribution = -117.93792734 Ry ewald contribution = -290.15369910 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2LiGaF6.save init_run : 4.44s CPU 4.64s WALL ( 1 calls) electrons : 112.66s CPU 116.36s WALL ( 1 calls) Called by init_run: wfcinit : 3.40s CPU 3.47s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 98.37s CPU 101.24s WALL ( 8 calls) sum_band : 12.08s CPU 12.49s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 2.26s CPU 2.67s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.56s WALL ( 323 calls) cegterg : 89.92s CPU 92.39s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.39s WALL ( 152 calls) addusdens : 0.47s CPU 0.80s WALL ( 8 calls) Called by *egterg: h_psi : 60.42s CPU 60.75s WALL ( 812 calls) s_psi : 5.42s CPU 5.45s WALL ( 812 calls) g_psi : 0.16s CPU 0.19s WALL ( 641 calls) cdiaghg : 12.53s CPU 12.68s WALL ( 793 calls) cegterg:over : 5.22s CPU 5.18s WALL ( 641 calls) cegterg:upda : 5.06s CPU 5.08s WALL ( 641 calls) cegterg:last : 1.40s CPU 1.42s WALL ( 152 calls) cdiaghg:chol : 0.78s CPU 0.76s WALL ( 793 calls) cdiaghg:inve : 0.49s CPU 0.57s WALL ( 793 calls) cdiaghg:para : 0.96s CPU 1.01s WALL ( 1586 calls) Called by h_psi: h_psi:vloc : 49.82s CPU 50.14s WALL ( 812 calls) h_psi:vnl : 10.18s CPU 10.18s WALL ( 812 calls) add_vuspsi : 5.43s CPU 5.38s WALL ( 812 calls) General routines calbec : 6.39s CPU 6.39s WALL ( 964 calls) fft : 0.10s CPU 0.12s WALL ( 167 calls) fftw : 54.91s CPU 55.32s WALL ( 191504 calls) Parallel routines fft_scatter : 15.78s CPU 16.01s WALL ( 191671 calls) PWSCF : 2m 3.74s CPU 2m 9.99s WALL This run was terminated on: 17:38:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=