Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:20:32 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 148 148 39 15651 15651 2168 Max 149 149 40 15658 15658 2175 Sum 5347 5347 1433 563547 563547 78231 bravais-lattice index = 14 lattice parameter (alat) = 12.2908 a.u. unit-cell volume = 3989.8442 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 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)= 12.290778 celldm(2)= 1.077337 celldm(3)= 1.998001 celldm(4)= 0.057913 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 1.077337 0.000000 ) a(3) = ( 0.000000 0.115709 1.994648 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.928215 -0.053846 ) b(3) = ( 0.000000 0.000000 0.501342 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 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 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0578546 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9973240 ) 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0578546 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9973240 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1671139), wk = 0.0416667 k( 3) = ( 0.0000000 0.2320537 -0.0134614), wk = 0.0416667 k( 4) = ( 0.0000000 0.2320537 0.1536525), wk = 0.0416667 k( 5) = ( 0.0000000 0.2320537 -0.1805753), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4641073 0.0269228), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4641073 0.1940367), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.1671139), wk = 0.0833333 k( 10) = ( 0.2500000 0.2320537 -0.0134614), wk = 0.0833333 k( 11) = ( 0.2500000 0.2320537 0.1536525), wk = 0.0833333 k( 12) = ( 0.2500000 0.2320537 -0.1805753), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4641073 0.0269228), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4641073 0.1940367), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.1671139), wk = 0.0416667 k( 17) = ( -0.5000000 0.2320537 -0.0134614), wk = 0.0416667 k( 18) = ( -0.5000000 0.2320537 0.1536525), wk = 0.0416667 k( 19) = ( -0.5000000 0.2320537 -0.1805753), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4641073 0.0269228), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4641073 0.1940367), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 563547 G-vectors FFT dimensions: ( 80, 90, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.87 Mb ( 3946, 164) NL pseudopotentials 22.16 Mb ( 1973, 736) Each V/rho on FFT grid 0.55 Mb ( 36000) Each G-vector array 0.12 Mb ( 15652) G-vector shells 0.11 Mb ( 14949) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 39.50 Mb ( 3946, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 3.68 Mb ( 736, 2, 164) Arrays for rho mixing 4.39 Mb ( 36000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.97240, renormalised to 136.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 37.9 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 4.6 total cpu time spent up to now is 230.7 secs total energy = -636.04057078 Ry Harris-Foulkes estimate = -636.32311906 Ry estimated scf accuracy < 0.55776874 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 3.7 total cpu time spent up to now is 334.1 secs total energy = -636.15387773 Ry Harris-Foulkes estimate = -636.19373431 Ry estimated scf accuracy < 0.07961006 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-05, avg # of iterations = 6.6 total cpu time spent up to now is 453.7 secs total energy = -636.17196748 Ry Harris-Foulkes estimate = -636.17371506 Ry estimated scf accuracy < 0.00692899 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 5.4 total cpu time spent up to now is 566.2 secs total energy = -636.17334215 Ry Harris-Foulkes estimate = -636.17397133 Ry estimated scf accuracy < 0.00155767 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 3.0 total cpu time spent up to now is 665.4 secs total energy = -636.17370099 Ry Harris-Foulkes estimate = -636.17370593 Ry estimated scf accuracy < 0.00002739 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.5 total cpu time spent up to now is 762.4 secs total energy = -636.17371272 Ry Harris-Foulkes estimate = -636.17371224 Ry estimated scf accuracy < 0.00000207 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 856.1 secs total energy = -636.17371335 Ry Harris-Foulkes estimate = -636.17371328 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-11, avg # of iterations = 2.5 total cpu time spent up to now is 954.6 secs total energy = -636.17371339 Ry Harris-Foulkes estimate = -636.17371339 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1047.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 70409 PWs) bands (ev): -43.5755 -43.5755 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.6144 -13.6144 -13.4622 -13.4622 -13.4250 -13.4250 -13.2942 -13.2942 -12.9150 -12.9150 -12.9147 -12.9147 -12.8669 -12.8669 -12.8509 -12.8509 -12.8420 -12.8420 -12.8301 -12.8301 -12.7969 -12.7969 -12.7876 -12.7876 -12.7517 -12.7517 -12.7315 -12.7315 -12.6896 -12.6896 -12.6703 -12.6703 -4.0688 -4.0688 -4.0195 -4.0195 -4.0082 -4.0082 -3.9630 -3.9630 -2.7353 -2.7353 -2.6735 -2.6735 -2.4549 -2.4549 -2.3948 -2.3948 -2.3238 -2.3238 -2.3171 -2.3171 -2.2700 -2.2700 -2.1408 -2.1408 -2.0913 -2.0913 -2.0819 -2.0819 -2.0537 -2.0537 -1.8622 -1.8622 -1.5924 -1.5924 -1.4969 -1.4969 -1.4876 -1.4876 -1.4169 -1.4169 -1.2865 -1.2865 -1.2635 -1.2635 -1.2031 -1.2031 -1.1526 -1.1526 -1.1094 -1.1094 -1.0256 -1.0256 -0.9076 -0.9076 -0.8685 -0.8685 -0.8227 -0.8227 -0.7148 -0.7148 -0.6153 -0.6153 -0.6098 -0.6098 -0.4847 -0.4847 -0.4780 -0.4780 -0.4604 -0.4604 -0.3263 -0.3263 -0.3122 -0.3122 -0.2834 -0.2834 -0.2773 -0.2773 -0.2076 -0.2076 -0.1321 -0.1321 -0.0766 -0.0766 0.0082 0.0082 0.0108 0.0108 0.0207 0.0207 0.0827 0.0827 0.0921 0.0921 0.1019 0.1019 5.8333 5.8333 6.7796 6.7796 6.9326 6.9326 7.1334 7.1334 7.3465 7.3465 7.5966 7.5966 7.6337 7.6337 7.7617 7.7617 7.8556 7.8556 7.9135 7.9135 7.9720 7.9720 8.1155 8.1155 8.1727 8.1727 8.2449 8.2449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1671 ( 70444 PWs) bands (ev): -43.5755 -43.5755 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.5920 -13.5920 -13.5307 -13.5307 -13.3603 -13.3603 -13.3097 -13.3097 -12.9205 -12.9205 -12.9192 -12.9192 -12.8573 -12.8573 -12.8511 -12.8511 -12.8398 -12.8398 -12.8332 -12.8332 -12.7962 -12.7962 -12.7915 -12.7915 -12.7477 -12.7477 -12.7383 -12.7383 -12.6822 -12.6822 -12.6733 -12.6733 -4.0631 -4.0631 -4.0443 -4.0443 -3.9828 -3.9828 -3.9659 -3.9659 -2.7198 -2.7198 -2.6894 -2.6894 -2.4341 -2.4341 -2.3709 -2.3709 -2.3440 -2.3440 -2.3143 -2.3143 -2.2905 -2.2905 -2.2092 -2.2092 -2.1154 -2.1154 -2.0374 -2.0374 -1.9747 -1.9747 -1.8943 -1.8943 -1.6412 -1.6412 -1.6068 -1.6068 -1.4374 -1.4374 -1.4158 -1.4158 -1.2982 -1.2982 -1.2898 -1.2898 -1.1652 -1.1652 -1.1251 -1.1251 -1.0775 -1.0775 -0.9587 -0.9587 -0.8638 -0.8638 -0.8138 -0.8138 -0.7949 -0.7949 -0.7658 -0.7658 -0.6840 -0.6840 -0.5904 -0.5904 -0.5334 -0.5334 -0.4641 -0.4641 -0.3873 -0.3873 -0.3499 -0.3499 -0.3269 -0.3269 -0.2778 -0.2778 -0.2447 -0.2447 -0.1985 -0.1985 -0.1283 -0.1283 -0.1132 -0.1132 -0.0139 -0.0139 -0.0011 -0.0011 0.0206 0.0206 0.0503 0.0503 0.0847 0.0847 0.0964 0.0964 6.0244 6.0244 6.4658 6.4658 7.0541 7.0541 7.1279 7.1279 7.3957 7.3957 7.5516 7.5516 7.6641 7.6641 7.7817 7.7817 7.8896 7.8896 7.9447 7.9447 8.0644 8.0644 8.0913 8.0913 8.1602 8.1602 8.2824 8.2824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2321-0.0135 ( 70433 PWs) bands (ev): -43.5755 -43.5755 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.5686 -13.5686 -13.4409 -13.4409 -13.4085 -13.4085 -13.3345 -13.3345 -12.9455 -12.9455 -12.9254 -12.9254 -12.8970 -12.8970 -12.8761 -12.8761 -12.8633 -12.8633 -12.8110 -12.8110 -12.7828 -12.7828 -12.7610 -12.7610 -12.7410 -12.7410 -12.7274 -12.7274 -12.6953 -12.6953 -12.6823 -12.6823 -4.0164 -4.0164 -3.9780 -3.9780 -3.9391 -3.9391 -3.9264 -3.9264 -2.6905 -2.6905 -2.6280 -2.6280 -2.4776 -2.4776 -2.4632 -2.4632 -2.3091 -2.3091 -2.2197 -2.2197 -2.1919 -2.1919 -2.1345 -2.1345 -2.1111 -2.1111 -2.0524 -2.0524 -2.0151 -2.0151 -1.9315 -1.9315 -1.6807 -1.6807 -1.5225 -1.5225 -1.4378 -1.4378 -1.4233 -1.4233 -1.3609 -1.3609 -1.2776 -1.2776 -1.2039 -1.2039 -1.1178 -1.1178 -1.0424 -1.0424 -1.0327 -1.0327 -0.9509 -0.9509 -0.8261 -0.8261 -0.7785 -0.7785 -0.7514 -0.7514 -0.6411 -0.6411 -0.6107 -0.6107 -0.5703 -0.5703 -0.4714 -0.4714 -0.4417 -0.4417 -0.4046 -0.4046 -0.3332 -0.3332 -0.3098 -0.3098 -0.2879 -0.2879 -0.2533 -0.2533 -0.1985 -0.1985 -0.1690 -0.1690 -0.0904 -0.0904 -0.0587 -0.0587 -0.0168 -0.0168 0.0444 0.0444 0.1008 0.1008 0.1175 0.1175 6.2340 6.2340 6.9607 6.9607 7.0543 7.0543 7.0897 7.0897 7.3872 7.3872 7.5067 7.5067 7.5791 7.5791 7.7708 7.7708 7.8754 7.8754 7.9569 7.9569 8.0720 8.0720 8.1455 8.1455 8.2947 8.2947 8.3864 8.3864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2321 0.1537 ( 70383 PWs) bands (ev): -43.5755 -43.5755 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.5519 -13.5519 -13.4903 -13.4903 -13.3702 -13.3702 -13.3384 -13.3384 -12.9594 -12.9594 -12.9116 -12.9116 -12.8868 -12.8868 -12.8861 -12.8861 -12.8390 -12.8390 -12.8378 -12.8378 -12.7799 -12.7799 -12.7738 -12.7738 -12.7383 -12.7383 -12.7167 -12.7167 -12.7036 -12.7036 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2321-0.1806 ( 70424 PWs) bands (ev): -43.5755 -43.5755 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.5456 -13.5456 -13.5009 -13.5009 -13.3623 -13.3623 -13.3419 -13.3419 -12.9448 -12.9448 -12.9147 -12.9147 -12.9017 -12.9017 -12.8827 -12.8827 -12.8667 -12.8667 -12.8093 -12.8093 -12.7827 -12.7827 -12.7672 -12.7672 -12.7369 -12.7369 -12.7291 -12.7291 -12.6925 -12.6925 -12.6813 -12.6813 -4.0214 -4.0214 -3.9687 -3.9687 -3.9518 -3.9518 -3.9161 -3.9161 -2.6828 -2.6828 -2.6430 -2.6430 -2.4804 -2.4804 -2.4042 -2.4042 -2.3322 -2.3322 -2.2288 -2.2288 -2.2008 -2.2008 -2.1293 -2.1293 -2.0969 -2.0969 -2.0467 -2.0467 -2.0292 -2.0292 -2.0048 -2.0048 -1.6696 -1.6696 -1.5761 -1.5761 -1.4360 -1.4360 -1.4185 -1.4185 -1.2926 -1.2926 -1.2529 -1.2529 -1.2160 -1.2160 -1.1526 -1.1526 -1.0152 -1.0152 -0.9389 -0.9389 -0.8793 -0.8793 -0.8150 -0.8150 -0.7832 -0.7832 -0.7425 -0.7425 -0.7296 -0.7296 -0.6558 -0.6558 -0.6386 -0.6386 -0.4742 -0.4742 -0.4356 -0.4356 -0.3534 -0.3534 -0.3368 -0.3368 -0.3189 -0.3189 -0.3002 -0.3002 -0.2756 -0.2756 -0.1929 -0.1929 -0.1430 -0.1430 -0.0760 -0.0760 -0.0603 -0.0603 -0.0327 -0.0327 0.0455 0.0455 0.0922 0.0922 0.1239 0.1239 6.4108 6.4108 6.6780 6.6780 6.9656 6.9656 7.2075 7.2075 7.3297 7.3297 7.5385 7.5385 7.6281 7.6281 7.7643 7.7643 7.9264 7.9264 7.9807 7.9807 8.0056 8.0056 8.2400 8.2400 8.2571 8.2571 8.3216 8.3216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4641 0.0269 ( 70442 PWs) bands (ev): -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.4709 -13.4709 -13.4313 -13.4313 -13.4138 -13.4138 -13.3936 -13.3936 -12.9929 -12.9929 -12.9192 -12.9192 -12.9026 -12.9026 -12.8859 -12.8859 -12.8758 -12.8758 -12.8315 -12.8315 -12.7642 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7.9933 7.9933 8.1330 8.1330 8.4956 8.4956 8.5441 8.5442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4641 0.1940 ( 70416 PWs) bands (ev): -43.5755 -43.5755 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.4590 -13.4590 -13.4313 -13.4313 -13.4215 -13.4215 -13.4020 -13.4020 -12.9743 -12.9743 -12.9369 -12.9369 -12.8869 -12.8869 -12.8863 -12.8863 -12.8734 -12.8734 -12.8431 -12.8431 -12.7677 -12.7677 -12.7593 -12.7593 -12.7256 -12.7256 -12.7201 -12.7201 -12.6966 -12.6966 -12.6941 -12.6941 -3.9465 -3.9465 -3.9331 -3.9331 -3.8921 -3.8921 -3.8834 -3.8834 -2.5937 -2.5937 -2.5735 -2.5735 -2.4926 -2.4926 -2.4159 -2.4159 -2.3273 -2.3273 -2.3170 -2.3170 -2.1688 -2.1688 -2.1092 -2.1092 -2.0467 -2.0467 -2.0106 -2.0106 -1.9945 -1.9945 -1.9875 -1.9875 -1.7147 -1.7147 -1.6524 -1.6524 -1.4917 -1.4917 -1.4447 -1.4447 -1.3362 -1.3362 -1.3050 -1.3050 -1.1079 -1.1079 -1.1018 -1.1018 -0.9870 -0.9870 -0.9243 -0.9243 -0.8936 -0.8936 -0.8568 -0.8568 -0.8327 -0.8327 -0.7357 -0.7357 -0.6900 -0.6900 -0.6649 -0.6649 -0.6236 -0.6236 -0.5690 -0.5690 -0.4689 -0.4689 -0.4450 -0.4450 -0.4174 -0.4174 -0.3543 -0.3543 -0.2938 -0.2938 -0.2714 -0.2714 -0.2237 -0.2237 -0.2013 -0.2013 -0.1643 -0.1643 -0.0946 -0.0946 -0.0205 -0.0205 -0.0042 -0.0042 0.0849 0.0849 0.0937 0.0937 6.9911 6.9911 7.0591 7.0591 7.1186 7.1186 7.1789 7.1789 7.1869 7.1869 7.3363 7.3363 7.7012 7.7012 7.7870 7.7870 7.8599 7.8599 7.9052 7.9052 8.0478 8.0478 8.2421 8.2421 8.3402 8.3402 8.3948 8.3948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 70462 PWs) bands (ev): -43.5755 -43.5755 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.5713 -13.5713 -13.4501 -13.4501 -13.4032 -13.4032 -13.3181 -13.3181 -12.9349 -12.9349 -12.9277 -12.9277 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7.3663 7.3663 7.4626 7.4626 7.4736 7.4736 7.6312 7.6312 7.7427 7.7427 7.8637 7.8637 7.9201 7.9201 8.0049 8.0049 8.1386 8.1386 8.3329 8.3329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1671 ( 70450 PWs) bands (ev): -43.5755 -43.5755 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.5518 -13.5518 -13.5001 -13.5001 -13.3617 -13.3617 -13.3279 -13.3279 -12.9362 -12.9362 -12.9274 -12.9274 -12.8646 -12.8646 -12.8596 -12.8596 -12.8321 -12.8321 -12.8257 -12.8257 -12.8085 -12.8085 -12.7963 -12.7963 -12.7628 -12.7628 -12.7501 -12.7501 -12.6808 -12.6808 -12.6744 -12.6744 -4.0590 -4.0590 -4.0361 -4.0361 -3.9827 -3.9827 -3.9757 -3.9757 -2.6254 -2.6254 -2.6011 -2.6011 -2.4946 -2.4946 -2.4286 -2.4286 -2.3778 -2.3778 -2.3632 -2.3632 -2.2389 -2.2389 -2.1929 -2.1929 -2.1191 -2.1191 -2.0021 -2.0021 -1.9340 -1.9340 -1.9174 -1.9174 -1.6834 -1.6834 -1.6229 -1.6229 -1.3823 -1.3823 -1.3409 -1.3409 -1.2888 -1.2888 -1.2759 -1.2759 -1.1647 -1.1647 -1.0746 -1.0746 -1.0407 -1.0407 -0.9941 -0.9941 -0.9287 -0.9287 -0.8207 -0.8207 -0.8001 -0.8001 -0.7101 -0.7101 -0.6324 -0.6324 -0.5690 -0.5690 -0.5088 -0.5088 -0.4943 -0.4943 -0.4542 -0.4542 -0.4134 -0.4134 -0.2861 -0.2861 -0.2787 -0.2787 -0.2529 -0.2529 -0.1831 -0.1831 -0.1614 -0.1614 -0.1161 -0.1161 -0.0670 -0.0670 -0.0499 -0.0499 0.0127 0.0127 0.0418 0.0418 0.0652 0.0652 0.0871 0.0871 6.3482 6.3482 6.6681 6.6681 7.0234 7.0234 7.0466 7.0466 7.3537 7.3537 7.4100 7.4100 7.5996 7.5996 7.6432 7.6432 7.7713 7.7713 7.8888 7.8888 7.9899 7.9899 8.0186 8.0186 8.0657 8.0657 8.3071 8.3071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2321-0.0135 ( 70431 PWs) bands (ev): -43.5755 -43.5755 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.5301 -13.5301 -13.4295 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0.0595 0.0595 0.0975 0.0975 6.5337 6.5337 7.0085 7.0085 7.0353 7.0353 7.1173 7.1173 7.3983 7.3983 7.4648 7.4648 7.5723 7.5723 7.7146 7.7146 7.7463 7.7463 7.8705 7.8705 8.0075 8.0075 8.1999 8.1999 8.2453 8.2454 8.3202 8.3202 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 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-0.1753 -0.1542 -0.1542 -0.0937 -0.0937 -0.0748 -0.0748 -0.0454 -0.0454 -0.0096 -0.0096 0.0717 0.0717 0.0932 0.0932 6.6771 6.6771 6.8379 6.8379 6.9675 6.9675 7.1960 7.1960 7.4110 7.4110 7.4564 7.4564 7.5681 7.5681 7.6841 7.6841 7.8102 7.8102 7.8267 7.8267 7.9817 7.9817 8.1332 8.1332 8.2453 8.2453 8.3885 8.3886 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 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0.0000 0.0000 0.0000 k = 0.2500-0.4641 0.1940 ( 70379 PWs) bands (ev): -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.4374 -13.4374 -13.4191 -13.4191 -13.3964 -13.3964 -13.3843 -13.3843 -12.9688 -12.9688 -12.9441 -12.9441 -12.9205 -12.9205 -12.9109 -12.9109 -12.8617 -12.8617 -12.8443 -12.8443 -12.7812 -12.7812 -12.7582 -12.7582 -12.7345 -12.7345 -12.7244 -12.7244 -12.7093 -12.7093 -12.7016 -12.7016 -3.9562 -3.9562 -3.9539 -3.9539 -3.8484 -3.8484 -3.8410 -3.8410 -2.5505 -2.5505 -2.5386 -2.5386 -2.5155 -2.5155 -2.4534 -2.4534 -2.3512 -2.3512 -2.2966 -2.2966 -2.1290 -2.1290 -2.1056 -2.1056 -2.0692 -2.0692 -2.0148 -2.0148 -1.9582 -1.9582 -1.9255 -1.9255 -1.7310 -1.7310 -1.6744 -1.6744 -1.4731 -1.4731 -1.4473 -1.4473 -1.3096 -1.3096 -1.2868 -1.2868 -1.1760 -1.1760 -1.1061 -1.1061 -1.0836 -1.0836 -0.9822 -0.9822 -0.8770 -0.8770 -0.8475 -0.8475 -0.8008 -0.8008 -0.7566 -0.7566 -0.6637 -0.6637 -0.6486 -0.6486 -0.6133 -0.6133 -0.5273 -0.5273 -0.5048 -0.5048 -0.4696 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8.3665 8.3665 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 0.0000 0.0000 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7.6476 7.6476 7.7367 7.7367 7.7378 7.7378 7.9841 7.9841 7.9843 7.9843 8.2595 8.2595 8.2637 8.2637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4641 0.0269 ( 70496 PWs) bands (ev): -43.5755 -43.5755 -43.5755 -43.5755 -43.5754 -43.5754 -43.5754 -43.5754 -13.4127 -13.4127 -13.4127 -13.4127 -13.3629 -13.3629 -13.3629 -13.3629 -12.9676 -12.9676 -12.9676 -12.9676 -12.9386 -12.9386 -12.9386 -12.9386 -12.8429 -12.8429 -12.8429 -12.8429 -12.7910 -12.7910 -12.7910 -12.7910 -12.7268 -12.7268 -12.7268 -12.7268 -12.7151 -12.7151 -12.7151 -12.7151 -3.9622 -3.9622 -3.9622 -3.9622 -3.8118 -3.8118 -3.8118 -3.8118 -2.5425 -2.5425 -2.5425 -2.5425 -2.4820 -2.4820 -2.4820 -2.4820 -2.2587 -2.2587 -2.2587 -2.2587 -2.2104 -2.2104 -2.2104 -2.2104 -2.0177 -2.0177 -2.0177 -2.0177 -1.8278 -1.8278 -1.8278 -1.8278 -1.7040 -1.7040 -1.7040 -1.7040 -1.5278 -1.5278 -1.5278 -1.5278 -1.2841 -1.2841 -1.2841 -1.2841 -1.1555 -1.1555 -1.1555 -1.1555 -1.0122 -1.0122 -1.0122 -1.0122 -0.9203 -0.9203 -0.9203 -0.9203 -0.7783 -0.7783 -0.7783 -0.7783 -0.7177 -0.7177 -0.7177 -0.7177 -0.6278 -0.6278 -0.6278 -0.6278 -0.4190 -0.4190 -0.4190 -0.4190 -0.3287 -0.3287 -0.3287 -0.3287 -0.2251 -0.2251 -0.2251 -0.2251 -0.1785 -0.1785 -0.1785 -0.1785 -0.1162 -0.1162 -0.1162 -0.1162 -0.0661 -0.0661 -0.0661 -0.0661 0.0261 0.0261 0.0261 0.0261 7.1883 7.1883 7.1883 7.1883 7.2928 7.2928 7.2928 7.2928 7.4733 7.4733 7.4733 7.4733 7.6830 7.6830 7.6830 7.6830 7.7585 7.7585 7.7585 7.7585 7.9522 7.9522 7.9522 7.9522 8.1390 8.1390 8.1390 8.1390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4641 0.1940 ( 70428 PWs) bands (ev): -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -43.5754 -13.4087 -13.4087 -13.4087 -13.4087 -13.3679 -13.3679 -13.3679 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7.1764 7.1794 7.1794 7.2982 7.2982 7.2989 7.2989 7.4624 7.4624 7.4626 7.4626 7.6800 7.6800 7.6816 7.6816 7.7910 7.7910 7.7914 7.7914 7.8738 7.8738 7.8742 7.8742 8.1214 8.1214 8.1238 8.1238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.0496 ev ! total energy = -636.17371339 Ry Harris-Foulkes estimate = -636.17371339 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -155.01802398 Ry hartree contribution = 122.47270515 Ry xc contribution = -198.93884297 Ry ewald contribution = -404.68955159 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file LiAlCl4.save init_run : 46.38s CPU 34.85s WALL ( 1 calls) electrons : 1362.84s CPU 1010.07s WALL ( 1 calls) Called by init_run: wfcinit : 41.88s CPU 31.31s WALL ( 1 calls) potinit : 0.76s CPU 0.73s WALL ( 1 calls) Called by electrons: c_bands : 1037.21s CPU 839.12s WALL ( 10 calls) sum_band : 310.85s CPU 160.95s WALL ( 10 calls) v_of_rho : 0.62s CPU 0.33s WALL ( 10 calls) v_h : 0.05s CPU 0.03s WALL ( 10 calls) v_xc : 0.58s CPU 0.30s WALL ( 10 calls) newd : 14.56s CPU 9.93s WALL ( 10 calls) mix_rho : 0.59s CPU 0.31s WALL ( 10 calls) Called by c_bands: init_us_2 : 13.14s CPU 6.81s WALL ( 441 calls) cegterg : 891.52s CPU 753.77s WALL ( 210 calls) Called by sum_band: sum_band:bec : 17.38s CPU 8.81s WALL ( 210 calls) addusdens : 12.16s CPU 8.03s WALL ( 10 calls) Called by *egterg: h_psi : 628.62s CPU 476.03s WALL ( 992 calls) s_psi : 95.41s CPU 95.32s WALL ( 992 calls) g_psi : 2.24s CPU 2.25s WALL ( 761 calls) cdiaghg : 48.46s CPU 49.23s WALL ( 950 calls) cegterg:over : 55.95s CPU 55.83s WALL ( 761 calls) cegterg:upda : 49.56s CPU 53.52s WALL ( 761 calls) cegterg:last : 17.33s CPU 17.39s WALL ( 210 calls) cdiaghg:chol : 3.00s CPU 3.21s WALL ( 950 calls) cdiaghg:inve : 2.37s CPU 2.46s WALL ( 950 calls) cdiaghg:para : 4.44s CPU 4.46s WALL ( 1900 calls) Called by h_psi: h_psi:vloc : 449.45s CPU 297.01s WALL ( 992 calls) h_psi:vnl : 174.72s CPU 174.72s WALL ( 992 calls) add_vuspsi : 89.33s CPU 89.38s WALL ( 992 calls) General routines calbec : 173.31s CPU 130.05s WALL ( 1202 calls) fft : 2.09s CPU 1.12s WALL ( 192 calls) fftw : 584.80s CPU 356.10s WALL ( 460696 calls) Parallel routines fft_scatter : 109.04s CPU 89.80s WALL ( 460888 calls) PWSCF : 24m 0.80s CPU 18m 5.92s WALL This run was terminated on: 20:38:38 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=