Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:55: 3 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 131 131 34 9082 9082 1211 Max 132 132 35 9088 9088 1217 Sum 9493 9493 2479 654201 654201 87373 bravais-lattice index = 14 lattice parameter (alat) = 21.4900 a.u. unit-cell volume = 4631.9833 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 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)= 21.489964 celldm(2)= 0.627154 celldm(3)= 0.744548 celldm(4)= 0.030887 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.627154 0.000000 ) a(3) = ( 0.000000 0.022997 0.744193 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.594504 -0.049274 ) b(3) = ( 0.000000 0.000000 1.343738 ) PseudoPot. # 1 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) Ga 13.00 69.72300 Ga( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4479126), wk = 0.0740741 k( 3) = ( 0.0000000 0.5315012 -0.0164245), wk = 0.0740741 k( 4) = ( 0.0000000 0.5315012 0.4314881), wk = 0.0740741 k( 5) = ( 0.0000000 0.5315012 -0.4643372), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.4479126), wk = 0.1481481 k( 8) = ( 0.3333333 0.5315012 -0.0164245), wk = 0.1481481 k( 9) = ( 0.3333333 0.5315012 0.4314881), wk = 0.1481481 k( 10) = ( 0.3333333 0.5315012 -0.4643372), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 654201 G-vectors FFT dimensions: ( 144, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.21 Mb ( 2286, 178) NL pseudopotentials 10.46 Mb ( 1143, 600) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 9085) G-vector shells 0.07 Mb ( 8986) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 24.84 Mb ( 2286, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 3.26 Mb ( 600, 2, 178) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 147.96977, renormalised to 148.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 17.1 secs per-process dynamical memory: 175.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 8.1 total cpu time spent up to now is 102.7 secs total energy = -1145.23393683 Ry Harris-Foulkes estimate = -1145.30705419 Ry estimated scf accuracy < 0.16957256 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 3.9 total cpu time spent up to now is 146.5 secs total energy = -1145.25088332 Ry Harris-Foulkes estimate = -1145.28769031 Ry estimated scf accuracy < 0.06200610 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-05, avg # of iterations = 2.7 total cpu time spent up to now is 188.7 secs total energy = -1145.26698267 Ry Harris-Foulkes estimate = -1145.27720157 Ry estimated scf accuracy < 0.02139984 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 2.5 total cpu time spent up to now is 226.7 secs total energy = -1145.27180663 Ry Harris-Foulkes estimate = -1145.27300414 Ry estimated scf accuracy < 0.00278231 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 5.4 total cpu time spent up to now is 280.7 secs total energy = -1145.27241661 Ry Harris-Foulkes estimate = -1145.27247251 Ry estimated scf accuracy < 0.00014419 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.0 total cpu time spent up to now is 317.3 secs total energy = -1145.27245359 Ry Harris-Foulkes estimate = -1145.27246223 Ry estimated scf accuracy < 0.00002079 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 353.9 secs total energy = -1145.27245922 Ry Harris-Foulkes estimate = -1145.27245914 Ry estimated scf accuracy < 0.00000094 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 395.1 secs total energy = -1145.27245955 Ry Harris-Foulkes estimate = -1145.27245955 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 2.1 total cpu time spent up to now is 434.6 secs total energy = -1145.27245958 Ry Harris-Foulkes estimate = -1145.27245959 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-12, avg # of iterations = 2.3 total cpu time spent up to now is 473.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 81707 PWs) bands (ev): -43.0154 -43.0154 -43.0154 -43.0154 -42.9546 -42.9546 -42.9546 -42.9546 -11.7538 -11.7538 -11.7533 -11.7533 -11.7341 -11.7341 -11.7338 -11.7338 -11.7088 -11.7088 -11.7087 -11.7087 -11.6944 -11.6944 -11.6944 -11.6944 -11.3097 -11.3097 -11.3092 -11.3092 -11.3015 -11.3015 -11.3010 -11.3010 -11.2831 -11.2831 -11.2829 -11.2829 -11.2104 -11.2104 -11.2103 -11.2103 -11.1515 -11.1515 -11.1510 -11.1510 -11.0919 -11.0919 -11.0915 -11.0915 -9.5475 -9.5475 -9.2312 -9.2312 -9.1420 -9.1420 -9.0527 -9.0527 -8.9695 -8.9695 -8.7413 -8.7413 -8.7397 -8.7397 -8.6578 -8.6578 -8.6508 -8.6508 -8.6295 -8.6295 -8.6047 -8.6047 -8.5721 -8.5721 -3.4810 -3.4810 -3.3842 -3.3842 -2.1565 -2.1565 -2.0524 -2.0524 -0.5853 -0.5853 -0.5220 -0.5220 -0.3801 -0.3801 -0.3299 -0.3299 -0.2526 -0.2526 -0.2230 -0.2230 -0.1824 -0.1824 0.0941 0.0941 0.4044 0.4044 0.4246 0.4246 0.5653 0.5653 0.6445 0.6445 0.7363 0.7363 0.7784 0.7784 0.9619 0.9619 1.0109 1.0109 1.3099 1.3099 1.3331 1.3331 1.4133 1.4133 1.5204 1.5204 1.5330 1.5330 1.6810 1.6810 1.7863 1.7863 1.8206 1.8206 1.8573 1.8573 1.9081 1.9081 2.0353 2.0353 2.1253 2.1253 2.2150 2.2150 2.2979 2.2979 2.4565 2.4565 2.5156 2.5156 2.5441 2.5441 2.7459 2.7459 5.3996 5.3996 5.4251 5.4251 6.3869 6.3869 6.5380 6.5380 6.6905 6.6905 6.9339 6.9339 7.0031 7.0031 7.2395 7.2395 7.5741 7.5741 7.8373 7.8373 7.9965 7.9965 8.1703 8.1703 8.2757 8.2757 8.3273 8.3273 8.4392 8.4392 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.4479 ( 81732 PWs) bands (ev): -43.0154 -43.0154 -43.0154 -43.0154 -42.9546 -42.9546 -42.9546 -42.9546 -11.7539 -11.7539 -11.7534 -11.7534 -11.7341 -11.7341 -11.7337 -11.7337 -11.7088 -11.7088 -11.7087 -11.7087 -11.6943 -11.6943 -11.6942 -11.6942 -11.3101 -11.3101 -11.3094 -11.3094 -11.3014 -11.3014 -11.3011 -11.3011 -11.2829 -11.2829 -11.2827 -11.2827 -11.2104 -11.2104 -11.2103 -11.2103 -11.1518 -11.1518 -11.1512 -11.1512 -11.0921 -11.0921 -11.0914 -11.0914 -9.4739 -9.4739 -9.2982 -9.2982 -9.1499 -9.1499 -9.0725 -9.0725 -8.9197 -8.9197 -8.8061 -8.8061 -8.7191 -8.7191 -8.6695 -8.6695 -8.6497 -8.6497 -8.6105 -8.6105 -8.6065 -8.6065 -8.5784 -8.5784 -3.4437 -3.4437 -3.3676 -3.3676 -2.2624 -2.2624 -1.9473 -1.9473 -0.6028 -0.6028 -0.4639 -0.4639 -0.3374 -0.3374 -0.2589 -0.2589 -0.1984 -0.1984 -0.0791 -0.0791 -0.0603 -0.0603 0.1621 0.1621 0.2825 0.2825 0.3861 0.3861 0.4509 0.4509 0.6091 0.6091 0.6417 0.6417 0.8690 0.8690 0.9196 0.9196 1.1101 1.1101 1.1627 1.1627 1.2525 1.2525 1.3777 1.3777 1.4358 1.4358 1.5524 1.5524 1.6172 1.6172 1.6765 1.6765 1.7461 1.7461 1.8277 1.8277 1.8555 1.8555 1.9499 1.9499 2.1105 2.1105 2.1937 2.1937 2.2492 2.2492 2.4353 2.4353 2.5223 2.5223 2.7168 2.7168 2.7995 2.7995 5.1639 5.1639 5.5920 5.5920 6.3753 6.3753 6.5954 6.5954 6.8145 6.8145 6.8833 6.8833 7.0432 7.0432 7.1765 7.1765 7.8423 7.8423 7.9195 7.9195 8.1755 8.1755 8.2699 8.2699 8.2808 8.2808 8.4251 8.4252 8.4920 8.4922 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.5315-0.0164 ( 81752 PWs) bands (ev): -43.0154 -43.0154 -43.0154 -43.0154 -42.9546 -42.9546 -42.9546 -42.9546 -11.7537 -11.7537 -11.7532 -11.7532 -11.7342 -11.7342 -11.7336 -11.7336 -11.7090 -11.7090 -11.7087 -11.7087 -11.6948 -11.6948 -11.6942 -11.6942 -11.3096 -11.3096 -11.3091 -11.3091 -11.3016 -11.3016 -11.3012 -11.3012 -11.2836 -11.2836 -11.2825 -11.2825 -11.2104 -11.2104 -11.2103 -11.2103 -11.1516 -11.1516 -11.1512 -11.1512 -11.0917 -11.0917 -11.0915 -11.0915 -9.4352 -9.4352 -9.2218 -9.2218 -9.0825 -9.0825 -9.0354 -9.0354 -8.8967 -8.8967 -8.8790 -8.8790 -8.7332 -8.7332 -8.7055 -8.7055 -8.6944 -8.6944 -8.6793 -8.6793 -8.6484 -8.6484 -8.5940 -8.5940 -3.5328 -3.5328 -3.3596 -3.3596 -2.1872 -2.1872 -1.9868 -1.9868 -0.6716 -0.6716 -0.4764 -0.4764 -0.2969 -0.2969 -0.2460 -0.2460 -0.2054 -0.2054 -0.1442 -0.1442 -0.0579 -0.0579 0.1884 0.1884 0.2813 0.2813 0.4608 0.4608 0.5966 0.5966 0.7230 0.7230 0.7803 0.7803 0.8934 0.8934 0.9835 0.9835 1.0504 1.0504 1.2652 1.2652 1.3276 1.3276 1.4615 1.4615 1.5179 1.5179 1.6389 1.6389 1.6642 1.6642 1.7341 1.7341 1.7893 1.7893 1.8299 1.8299 1.9533 1.9533 2.0414 2.0414 2.1452 2.1452 2.1829 2.1829 2.2183 2.2183 2.3384 2.3384 2.4077 2.4077 2.5661 2.5661 2.6367 2.6367 5.2874 5.2874 5.5627 5.5627 6.1967 6.1967 6.2731 6.2731 6.3688 6.3688 6.6177 6.6177 7.0491 7.0491 7.0993 7.0993 7.7496 7.7496 7.7747 7.7747 7.9502 7.9502 7.9832 7.9832 8.2616 8.2616 8.3443 8.3443 8.4322 8.4322 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.5315 0.4315 ( 81758 PWs) bands (ev): -43.0154 -43.0154 -43.0154 -43.0154 -42.9546 -42.9546 -42.9546 -42.9546 -11.7538 -11.7538 -11.7533 -11.7533 -11.7341 -11.7341 -11.7336 -11.7336 -11.7091 -11.7091 -11.7087 -11.7087 -11.6945 -11.6945 -11.6941 -11.6941 -11.3100 -11.3100 -11.3093 -11.3093 -11.3016 -11.3016 -11.3012 -11.3012 -11.2831 -11.2831 -11.2826 -11.2826 -11.2104 -11.2104 -11.2102 -11.2102 -11.1519 -11.1519 -11.1513 -11.1513 -11.0918 -11.0918 -11.0915 -11.0915 -9.3776 -9.3776 -9.2301 -9.2301 -9.1140 -9.1140 -9.0640 -9.0640 -8.8586 -8.8586 -8.8311 -8.8311 -8.7668 -8.7668 -8.7631 -8.7631 -8.6904 -8.6904 -8.6748 -8.6748 -8.6277 -8.6277 -8.6255 -8.6255 -3.5275 -3.5275 -3.3080 -3.3080 -2.1654 -2.1654 -2.0114 -2.0114 -0.6409 -0.6409 -0.4276 -0.4276 -0.2989 -0.2989 -0.1767 -0.1767 -0.1188 -0.1188 -0.0164 -0.0164 0.1157 0.1157 0.2068 0.2068 0.2624 0.2624 0.4720 0.4720 0.6043 0.6043 0.6347 0.6347 0.7891 0.7891 0.8805 0.8805 0.9211 0.9211 1.0385 1.0385 1.1097 1.1097 1.2181 1.2181 1.3371 1.3371 1.4179 1.4179 1.4663 1.4663 1.5530 1.5530 1.6140 1.6140 1.7340 1.7340 1.8392 1.8392 1.9138 1.9138 2.0120 2.0120 2.0599 2.0599 2.1922 2.1922 2.2336 2.2336 2.3238 2.3238 2.5341 2.5341 2.6553 2.6553 2.7311 2.7311 5.1789 5.1789 5.5730 5.5730 6.1534 6.1534 6.5407 6.5407 6.5921 6.5921 6.7745 6.7745 6.9329 6.9329 7.1164 7.1164 7.7341 7.7341 7.7778 7.7778 7.9836 7.9836 8.1759 8.1759 8.2382 8.2382 8.5286 8.5287 8.5518 8.5518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.5315-0.4643 ( 81793 PWs) bands (ev): -43.0154 -43.0154 -43.0154 -43.0154 -42.9546 -42.9546 -42.9546 -42.9546 -11.7538 -11.7538 -11.7533 -11.7533 -11.7341 -11.7341 -11.7336 -11.7336 -11.7091 -11.7091 -11.7087 -11.7087 -11.6945 -11.6945 -11.6942 -11.6942 -11.3101 -11.3101 -11.3093 -11.3093 -11.3015 -11.3015 -11.3013 -11.3013 -11.2832 -11.2832 -11.2825 -11.2825 -11.2104 -11.2104 -11.2102 -11.2102 -11.1517 -11.1517 -11.1515 -11.1515 -11.0918 -11.0918 -11.0914 -11.0914 -9.3604 -9.3604 -9.2383 -9.2383 -9.1489 -9.1489 -9.0441 -9.0441 -8.8519 -8.8519 -8.8500 -8.8500 -8.7713 -8.7713 -8.7300 -8.7300 -8.6890 -8.6890 -8.6874 -8.6874 -8.6392 -8.6392 -8.6126 -8.6126 -3.4924 -3.4924 -3.3461 -3.3461 -2.2151 -2.2151 -1.9552 -1.9552 -0.6041 -0.6041 -0.4585 -0.4585 -0.3092 -0.3092 -0.1505 -0.1505 -0.1043 -0.1043 -0.0336 -0.0336 0.0778 0.0778 0.2223 0.2223 0.2441 0.2441 0.3990 0.3990 0.5006 0.5006 0.7000 0.7000 0.8622 0.8622 0.8760 0.8760 1.0006 1.0006 1.0690 1.0690 1.1487 1.1487 1.1870 1.1870 1.2447 1.2447 1.3577 1.3577 1.5051 1.5051 1.5877 1.5877 1.6435 1.6435 1.7198 1.7198 1.7800 1.7800 1.9827 1.9827 2.0687 2.0687 2.1172 2.1172 2.1726 2.1726 2.2323 2.2323 2.3391 2.3391 2.5315 2.5315 2.5974 2.5974 2.7043 2.7043 5.1139 5.1139 5.6398 5.6398 6.3467 6.3467 6.4641 6.4641 6.5001 6.5001 6.5705 6.5705 6.8909 6.8909 7.0618 7.0618 7.7468 7.7468 7.7767 7.7767 8.0717 8.0717 8.2185 8.2185 8.4080 8.4080 8.5406 8.5406 8.5650 8.5650 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 81786 PWs) bands (ev): -43.0154 -43.0154 -43.0154 -43.0154 -42.9546 -42.9546 -42.9546 -42.9546 -11.7537 -11.7537 -11.7534 -11.7534 -11.7340 -11.7340 -11.7339 -11.7339 -11.7088 -11.7088 -11.7087 -11.7087 -11.6944 -11.6944 -11.6944 -11.6944 -11.3095 -11.3095 -11.3093 -11.3093 -11.3014 -11.3014 -11.3011 -11.3011 -11.2830 -11.2830 -11.2829 -11.2829 -11.2104 -11.2104 -11.2103 -11.2103 -11.1514 -11.1514 -11.1512 -11.1512 -11.0918 -11.0918 -11.0916 -11.0916 -9.4929 -9.4929 -9.3480 -9.3480 -9.1373 -9.1373 -9.0863 -9.0863 -8.8326 -8.8326 -8.7214 -8.7214 -8.7098 -8.7098 -8.6863 -8.6863 -8.6699 -8.6699 -8.6603 -8.6603 -8.6052 -8.6052 -8.5882 -8.5882 -3.4579 -3.4579 -3.4091 -3.4091 -2.1357 -2.1357 -2.0832 -2.0832 -0.6313 -0.6313 -0.6020 -0.6020 -0.3457 -0.3457 -0.2633 -0.2633 -0.2445 -0.2445 -0.1616 -0.1616 -0.1138 -0.1138 -0.0043 -0.0043 0.2994 0.2994 0.4265 0.4265 0.5484 0.5484 0.7108 0.7108 0.8280 0.8280 0.8774 0.8774 1.0599 1.0599 1.0856 1.0856 1.1649 1.1649 1.2572 1.2572 1.3593 1.3593 1.4369 1.4369 1.5948 1.5948 1.7317 1.7317 1.7500 1.7500 1.8404 1.8404 1.8739 1.8739 1.9295 1.9295 1.9900 1.9900 2.0807 2.0807 2.2270 2.2270 2.2873 2.2873 2.4809 2.4809 2.5263 2.5263 2.5883 2.5883 2.6208 2.6208 5.4034 5.4034 5.4202 5.4202 6.4610 6.4610 6.5972 6.5972 6.6950 6.6950 6.9507 6.9507 7.1488 7.1488 7.2376 7.2376 7.5072 7.5072 7.8457 7.8457 8.0043 8.0043 8.0895 8.0895 8.1937 8.1937 8.2883 8.2883 8.3931 8.3932 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.0000 0.4479 ( 81766 PWs) bands (ev): -43.0154 -43.0154 -43.0154 -43.0154 -42.9546 -42.9546 -42.9546 -42.9546 -11.7537 -11.7537 -11.7535 -11.7535 -11.7340 -11.7340 -11.7338 -11.7338 -11.7088 -11.7088 -11.7087 -11.7087 -11.6943 -11.6943 -11.6943 -11.6943 -11.3099 -11.3099 -11.3096 -11.3096 -11.3013 -11.3013 -11.3012 -11.3012 -11.2829 -11.2829 -11.2827 -11.2827 -11.2104 -11.2104 -11.2103 -11.2103 -11.1517 -11.1517 -11.1513 -11.1513 -11.0919 -11.0919 -11.0916 -11.0916 -9.4237 -9.4237 -9.3057 -9.3057 -9.2245 -9.2245 -9.1457 -9.1457 -8.7987 -8.7987 -8.7343 -8.7343 -8.7032 -8.7032 -8.6721 -8.6721 -8.6651 -8.6651 -8.6522 -8.6522 -8.6192 -8.6192 -8.6088 -8.6088 -3.4263 -3.4263 -3.3883 -3.3883 -2.1947 -2.1947 -2.0390 -2.0390 -0.6045 -0.6045 -0.5494 -0.5494 -0.3073 -0.3073 -0.2295 -0.2295 -0.1892 -0.1892 -0.1125 -0.1125 -0.0066 -0.0066 0.0576 0.0576 0.2927 0.2927 0.4133 0.4133 0.5446 0.5446 0.6862 0.6862 0.7748 0.7748 0.9075 0.9075 0.9593 0.9593 1.0966 1.0966 1.1597 1.1597 1.2183 1.2183 1.3365 1.3365 1.4113 1.4113 1.4632 1.4632 1.6043 1.6043 1.6746 1.6746 1.7366 1.7366 1.7842 1.7842 1.9116 1.9116 1.9494 1.9494 2.0457 2.0457 2.1911 2.1911 2.2791 2.2791 2.3538 2.3538 2.5049 2.5049 2.7049 2.7049 2.7957 2.7957 5.2946 5.2946 5.4941 5.4941 6.4598 6.4598 6.6564 6.6564 6.7431 6.7431 6.9402 6.9402 7.0448 7.0448 7.1776 7.1776 7.8372 7.8372 8.0058 8.0058 8.1236 8.1236 8.2763 8.2763 8.3003 8.3003 8.4371 8.4371 8.4579 8.4579 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.5315-0.0164 ( 81751 PWs) bands (ev): -43.0154 -43.0154 -43.0154 -43.0154 -42.9546 -42.9546 -42.9546 -42.9546 -11.7536 -11.7536 -11.7533 -11.7533 -11.7340 -11.7340 -11.7338 -11.7338 -11.7090 -11.7090 -11.7088 -11.7088 -11.6946 -11.6946 -11.6943 -11.6943 -11.3095 -11.3095 -11.3092 -11.3092 -11.3015 -11.3015 -11.3013 -11.3013 -11.2833 -11.2833 -11.2828 -11.2828 -11.2103 -11.2103 -11.2103 -11.2103 -11.1515 -11.1515 -11.1513 -11.1513 -11.0916 -11.0916 -11.0915 -11.0915 -9.3904 -9.3904 -9.2838 -9.2838 -9.0832 -9.0832 -9.0633 -9.0633 -8.8848 -8.8848 -8.8396 -8.8396 -8.7435 -8.7435 -8.6955 -8.6955 -8.6833 -8.6833 -8.6817 -8.6817 -8.6416 -8.6416 -8.6130 -8.6130 -3.4969 -3.4969 -3.4108 -3.4108 -2.1399 -2.1399 -2.0400 -2.0400 -0.6057 -0.6057 -0.4595 -0.4595 -0.3732 -0.3732 -0.3297 -0.3297 -0.1894 -0.1894 -0.1160 -0.1160 -0.0152 -0.0152 0.1713 0.1713 0.3565 0.3565 0.5171 0.5171 0.5623 0.5623 0.6644 0.6644 0.7539 0.7539 0.8754 0.8754 1.0564 1.0564 1.1442 1.1442 1.2226 1.2226 1.3296 1.3296 1.4420 1.4420 1.5296 1.5296 1.5888 1.5888 1.6408 1.6408 1.7342 1.7342 1.7904 1.7904 1.8622 1.8622 1.9434 1.9434 2.0435 2.0435 2.1232 2.1232 2.1787 2.1787 2.2311 2.2311 2.3411 2.3411 2.4520 2.4520 2.5161 2.5161 2.5835 2.5835 5.3205 5.3205 5.4697 5.4697 6.2934 6.2934 6.4042 6.4042 6.4717 6.4717 6.6341 6.6341 6.8329 6.8329 7.0752 7.0752 7.6463 7.6463 7.7546 7.7546 7.9756 7.9756 8.1172 8.1172 8.2052 8.2052 8.2810 8.2810 8.4770 8.4770 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.5315 0.4315 ( 81781 PWs) bands (ev): -43.0154 -43.0154 -43.0154 -43.0154 -42.9546 -42.9546 -42.9546 -42.9546 -11.7537 -11.7537 -11.7534 -11.7534 -11.7340 -11.7340 -11.7337 -11.7337 -11.7090 -11.7090 -11.7088 -11.7088 -11.6944 -11.6944 -11.6942 -11.6942 -11.3099 -11.3099 -11.3095 -11.3095 -11.3015 -11.3015 -11.3013 -11.3013 -11.2830 -11.2830 -11.2827 -11.2827 -11.2104 -11.2104 -11.2103 -11.2103 -11.1518 -11.1518 -11.1514 -11.1514 -11.0917 -11.0917 -11.0915 -11.0915 -9.3369 -9.3369 -9.2512 -9.2512 -9.1388 -9.1388 -9.1013 -9.1013 -8.8406 -8.8406 -8.7981 -8.7981 -8.7734 -8.7734 -8.7422 -8.7422 -8.7228 -8.7228 -8.6689 -8.6689 -8.6295 -8.6295 -8.6184 -8.6184 -3.4792 -3.4792 -3.3701 -3.3701 -2.1340 -2.1340 -2.0575 -2.0575 -0.5847 -0.5847 -0.4688 -0.4688 -0.2698 -0.2698 -0.2314 -0.2314 -0.1171 -0.1171 -0.0061 -0.0061 0.1068 0.1068 0.1625 0.1625 0.3199 0.3199 0.4428 0.4428 0.6232 0.6232 0.7054 0.7054 0.7705 0.7705 0.8680 0.8680 1.0217 1.0217 1.1016 1.1016 1.1504 1.1504 1.2684 1.2684 1.3196 1.3196 1.3846 1.3846 1.4539 1.4539 1.5349 1.5349 1.6281 1.6281 1.7041 1.7041 1.7824 1.7824 1.8947 1.8947 1.9722 1.9722 2.0764 2.0764 2.1455 2.1455 2.2227 2.2227 2.3117 2.3117 2.4205 2.4205 2.6901 2.6901 2.7475 2.7475 5.2646 5.2646 5.4618 5.4618 6.2962 6.2962 6.4277 6.4277 6.6151 6.6151 6.8833 6.8833 6.9277 6.9277 7.0577 7.0577 7.8805 7.8805 7.9746 7.9746 8.0133 8.0133 8.0888 8.0888 8.3187 8.3187 8.4046 8.4046 8.4639 8.4639 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.5315-0.4643 ( 81781 PWs) bands (ev): -43.0154 -43.0154 -43.0154 -43.0154 -42.9546 -42.9546 -42.9546 -42.9546 -11.7537 -11.7537 -11.7534 -11.7534 -11.7340 -11.7340 -11.7337 -11.7337 -11.7090 -11.7090 -11.7088 -11.7088 -11.6944 -11.6944 -11.6942 -11.6942 -11.3100 -11.3100 -11.3094 -11.3094 -11.3015 -11.3015 -11.3013 -11.3013 -11.2830 -11.2830 -11.2827 -11.2827 -11.2104 -11.2104 -11.2103 -11.2103 -11.1517 -11.1517 -11.1515 -11.1515 -11.0917 -11.0917 -11.0915 -11.0915 -9.3211 -9.3211 -9.2437 -9.2437 -9.1665 -9.1665 -9.1075 -9.1075 -8.8591 -8.8591 -8.8195 -8.8195 -8.7341 -8.7341 -8.7199 -8.7199 -8.7078 -8.7078 -8.6671 -8.6671 -8.6457 -8.6457 -8.6294 -8.6294 -3.4596 -3.4596 -3.3866 -3.3866 -2.1650 -2.1650 -2.0375 -2.0375 -0.5580 -0.5580 -0.4388 -0.4388 -0.2813 -0.2813 -0.2303 -0.2303 -0.1512 -0.1512 -0.0638 -0.0638 0.0821 0.0821 0.1484 0.1484 0.3801 0.3801 0.4920 0.4920 0.5992 0.5992 0.6810 0.6810 0.8305 0.8305 0.8898 0.8898 0.9801 0.9801 1.0294 1.0294 1.1866 1.1866 1.2271 1.2271 1.3120 1.3120 1.3782 1.3782 1.4592 1.4592 1.5477 1.5477 1.6468 1.6468 1.7352 1.7352 1.8087 1.8087 1.9216 1.9216 2.0008 2.0008 2.0935 2.0935 2.1497 2.1497 2.2116 2.2116 2.3208 2.3208 2.4435 2.4435 2.6456 2.6456 2.6953 2.6953 5.2481 5.2481 5.5153 5.5153 6.3210 6.3210 6.4188 6.4188 6.5261 6.5261 6.7650 6.7650 6.8189 6.8189 7.0713 7.0713 7.8367 7.8367 8.0207 8.0207 8.2096 8.2096 8.3513 8.3513 8.3917 8.3917 8.4282 8.4282 8.4998 8.4998 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7515 ev ! total energy = -1145.27245959 Ry Harris-Foulkes estimate = -1145.27245959 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -746.75993730 Ry hartree contribution = 452.08769350 Ry xc contribution = -378.06504828 Ry ewald contribution = -472.53516750 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file LiGaI3.save init_run : 13.89s CPU 14.38s WALL ( 1 calls) electrons : 451.87s CPU 456.87s WALL ( 1 calls) Called by init_run: wfcinit : 12.34s CPU 12.60s WALL ( 1 calls) potinit : 0.26s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 391.96s CPU 393.59s WALL ( 11 calls) sum_band : 55.19s CPU 56.99s WALL ( 11 calls) v_of_rho : 0.28s CPU 0.29s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.26s CPU 0.26s WALL ( 11 calls) newd : 4.55s CPU 6.20s WALL ( 11 calls) mix_rho : 0.22s CPU 0.23s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.73s CPU 1.75s WALL ( 230 calls) cegterg : 367.10s CPU 368.71s WALL ( 110 calls) Called by sum_band: sum_band:bec : 2.32s CPU 2.32s WALL ( 110 calls) addusdens : 3.36s CPU 4.97s WALL ( 11 calls) Called by *egterg: h_psi : 258.38s CPU 259.50s WALL ( 504 calls) s_psi : 26.64s CPU 26.61s WALL ( 504 calls) g_psi : 0.80s CPU 0.78s WALL ( 384 calls) cdiaghg : 30.10s CPU 30.16s WALL ( 484 calls) cegterg:over : 20.48s CPU 20.50s WALL ( 384 calls) cegterg:upda : 21.72s CPU 21.76s WALL ( 384 calls) cegterg:last : 7.32s CPU 7.32s WALL ( 110 calls) cdiaghg:chol : 1.30s CPU 1.33s WALL ( 484 calls) cdiaghg:inve : 0.99s CPU 1.01s WALL ( 484 calls) cdiaghg:para : 2.34s CPU 2.29s WALL ( 968 calls) Called by h_psi: h_psi:vloc : 205.42s CPU 206.44s WALL ( 504 calls) h_psi:vnl : 51.37s CPU 51.48s WALL ( 504 calls) add_vuspsi : 25.24s CPU 25.28s WALL ( 504 calls) General routines calbec : 35.49s CPU 35.58s WALL ( 614 calls) fft : 0.52s CPU 0.52s WALL ( 211 calls) fftw : 232.21s CPU 233.32s WALL ( 254420 calls) Parallel routines fft_scatter : 111.58s CPU 111.81s WALL ( 254631 calls) PWSCF : 8m 9.30s CPU 8m19.83s WALL This run was terminated on: 22: 3:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=