Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 71 71 19 5993 5993 845 Max 72 72 20 6006 6006 852 Sum 2587 2587 703 216083 216083 30515 bravais-lattice index = 14 lattice parameter (alat) = 9.5828 a.u. unit-cell volume = 1531.2494 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 116.00 number of Kohn-Sham states= 140 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)= 9.582800 celldm(2)= 1.000000 celldm(3)= 2.009268 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 2.009268 ) 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 0.497694 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 4 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 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 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 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 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1658979), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1658979), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1658979), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1658979), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1658979), wk = 0.0800000 k( 11) = ( 0.0000000 -0.2309401 0.1658979), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4618802 0.1658979), wk = 0.0800000 k( 13) = ( -0.2000000 -0.3464102 0.1658979), wk = 0.0800000 k( 14) = ( -0.2000000 -0.5773503 0.1658979), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0800000 k( 13) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 14) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 216083 G-vectors FFT dimensions: ( 64, 64, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.26 Mb ( 1528, 140) NL pseudopotentials 3.87 Mb ( 764, 332) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 6004) G-vector shells 0.02 Mb ( 2796) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.06 Mb ( 1528, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.42 Mb ( 332, 2, 140) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 115.97106, renormalised to 116.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 112.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 34.5 secs total energy = -766.77454750 Ry Harris-Foulkes estimate = -768.08742797 Ry estimated scf accuracy < 1.88518716 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.5 total cpu time spent up to now is 56.5 secs total energy = -767.24733899 Ry Harris-Foulkes estimate = -767.99293629 Ry estimated scf accuracy < 1.47908255 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 75.1 secs total energy = -767.56442497 Ry Harris-Foulkes estimate = -767.56445784 Ry estimated scf accuracy < 0.01218188 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 8.4 total cpu time spent up to now is 105.6 secs total energy = -767.56823230 Ry Harris-Foulkes estimate = -767.56874897 Ry estimated scf accuracy < 0.00102302 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-07, avg # of iterations = 3.0 total cpu time spent up to now is 124.5 secs total energy = -767.56832755 Ry Harris-Foulkes estimate = -767.56835362 Ry estimated scf accuracy < 0.00008105 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 2.4 total cpu time spent up to now is 143.1 secs total energy = -767.56834061 Ry Harris-Foulkes estimate = -767.56833791 Ry estimated scf accuracy < 0.00000291 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 164.4 secs total energy = -767.56834136 Ry Harris-Foulkes estimate = -767.56834144 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 2.0 total cpu time spent up to now is 184.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27063 PWs) bands (ev): -39.2229 -39.2229 -39.2229 -39.2229 -28.6678 -28.6678 -28.6667 -28.6667 -19.2579 -19.2579 -19.1987 -19.1987 -18.5314 -18.5314 -18.4651 -18.4651 -18.4616 -18.4616 -18.4572 -18.4572 -18.4397 -18.4397 -18.4389 -18.4389 -18.2038 -18.2038 -18.1994 -18.1994 -18.1759 -18.1759 -18.1759 -18.1759 -11.4454 -11.4454 -11.4112 -11.4112 -10.3474 -10.3474 -10.3154 -10.3154 -10.3113 -10.3113 -10.2674 -10.2674 -2.6540 -2.6540 -2.4274 -2.4274 -1.6128 -1.6128 -1.6020 -1.6020 -1.2069 -1.2069 -1.1855 -1.1855 -1.1597 -1.1597 -1.1460 -1.1460 -0.9754 -0.9754 -0.9107 -0.9107 -0.8826 -0.8826 -0.7185 -0.7185 -0.6511 -0.6511 -0.6334 -0.6334 -0.0397 -0.0397 -0.0346 -0.0346 0.2496 0.2496 0.3003 0.3003 0.3211 0.3211 0.3676 0.3676 0.5126 0.5126 0.5205 0.5205 0.5909 0.5909 0.8464 0.8464 0.9250 0.9250 0.9391 0.9391 1.0764 1.0764 1.0809 1.0809 1.1114 1.1114 1.1315 1.1315 1.1598 1.1598 1.1803 1.1803 1.2600 1.2600 1.2876 1.2876 1.3764 1.3764 1.4048 1.4048 9.0499 9.0499 10.5107 10.5107 11.2832 11.2832 11.5181 11.5181 11.5214 11.5214 11.5635 11.5635 11.5914 11.5914 11.6291 11.6291 12.2513 12.2513 13.8268 13.8268 13.9047 13.9047 13.9286 13.9286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1659 ( 27038 PWs) bands (ev): -39.2229 -39.2229 -39.2229 -39.2229 -28.6675 -28.6675 -28.6669 -28.6669 -19.2440 -19.2440 -19.2145 -19.2145 -18.5138 -18.5138 -18.4808 -18.4808 -18.4565 -18.4565 -18.4529 -18.4529 -18.4456 -18.4456 -18.4438 -18.4438 -18.1964 -18.1964 -18.1932 -18.1932 -18.1825 -18.1825 -18.1814 -18.1814 -11.4369 -11.4369 -11.4198 -11.4198 -10.3384 -10.3384 -10.3204 -10.3204 -10.3035 -10.3035 -10.2795 -10.2795 -2.5977 -2.5977 -2.4841 -2.4841 -1.5260 -1.5260 -1.5205 -1.5205 -1.3290 -1.3290 -1.3208 -1.3208 -1.1676 -1.1676 -1.1593 -1.1593 -0.9224 -0.9224 -0.8430 -0.8430 -0.8203 -0.8203 -0.8021 -0.8021 -0.7199 -0.7199 -0.7004 -0.7004 0.0506 0.0506 0.0602 0.0602 0.2063 0.2063 0.2216 0.2216 0.3080 0.3080 0.4411 0.4411 0.5965 0.5965 0.6544 0.6544 0.6559 0.6559 0.8397 0.8397 0.8537 0.8537 0.9307 0.9307 0.9559 0.9559 1.0839 1.0839 1.0985 1.0985 1.1289 1.1289 1.1332 1.1332 1.1623 1.1623 1.2890 1.2890 1.3163 1.3163 1.3462 1.3462 1.3739 1.3739 9.3187 9.3187 9.9904 9.9904 11.3491 11.3491 11.4845 11.4845 11.5393 11.5393 11.5743 11.5743 11.5807 11.5807 11.6143 11.6143 12.7659 12.7659 13.5155 13.5155 13.9609 13.9609 13.9820 13.9820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 27043 PWs) bands (ev): -39.2229 -39.2229 -39.2229 -39.2229 -28.6670 -28.6670 -28.6660 -28.6660 -19.2153 -19.2153 -19.1839 -19.1839 -18.5036 -18.5036 -18.4964 -18.4964 -18.4927 -18.4927 -18.4857 -18.4857 -18.4714 -18.4714 -18.4238 -18.4238 -18.1978 -18.1978 -18.1950 -18.1950 -18.1897 -18.1897 -18.1749 -18.1749 -11.4361 -11.4361 -11.4162 -11.4162 -10.3375 -10.3375 -10.3152 -10.3152 -10.3047 -10.3047 -10.2768 -10.2768 -2.5947 -2.5947 -2.4995 -2.4995 -1.5419 -1.5419 -1.4549 -1.4549 -1.3388 -1.3388 -1.2907 -1.2907 -1.2182 -1.2182 -1.2037 -1.2037 -0.8858 -0.8858 -0.8315 -0.8315 -0.7576 -0.7576 -0.6420 -0.6420 -0.5708 -0.5708 -0.4111 -0.4111 -0.0812 -0.0812 -0.0016 -0.0016 0.0143 0.0143 0.2424 0.2424 0.4266 0.4266 0.5088 0.5088 0.5554 0.5554 0.6102 0.6102 0.7224 0.7224 0.7576 0.7576 0.7814 0.7814 0.8782 0.8782 0.9031 0.9031 0.9156 0.9156 1.0216 1.0216 1.0389 1.0389 1.1338 1.1338 1.1725 1.1725 1.2918 1.2918 1.3519 1.3519 1.3731 1.3731 1.3848 1.3848 9.5555 9.5555 10.7911 10.7911 11.3159 11.3159 11.3950 11.3950 11.4457 11.4457 11.4935 11.4935 11.6054 11.6054 12.0065 12.0065 12.4019 12.4019 13.5508 13.5508 13.7290 13.7290 13.8243 13.8243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1659 ( 27051 PWs) bands (ev): -39.2229 -39.2229 -39.2229 -39.2229 -28.6667 -28.6667 -28.6662 -28.6662 -19.2077 -19.2077 -19.1920 -19.1920 -18.5080 -18.5080 -18.5065 -18.5065 -18.4823 -18.4823 -18.4725 -18.4725 -18.4636 -18.4636 -18.4405 -18.4405 -18.2042 -18.2042 -18.1989 -18.1989 -18.1812 -18.1812 -18.1728 -18.1728 -11.4312 -11.4312 -11.4212 -11.4212 -10.3338 -10.3338 -10.3225 -10.3225 -10.2958 -10.2958 -10.2820 -10.2820 -2.5718 -2.5718 -2.5240 -2.5240 -1.5080 -1.5080 -1.4416 -1.4416 -1.3546 -1.3546 -1.3343 -1.3343 -1.2388 -1.2388 -1.1770 -1.1770 -0.8735 -0.8735 -0.8432 -0.8432 -0.7506 -0.7506 -0.6898 -0.6898 -0.5302 -0.5302 -0.4469 -0.4469 -0.0502 -0.0502 0.0312 0.0312 0.0867 0.0867 0.1770 0.1770 0.4088 0.4088 0.4621 0.4621 0.6114 0.6114 0.6308 0.6308 0.6430 0.6430 0.7779 0.7779 0.8179 0.8179 0.8675 0.8675 0.8866 0.8866 0.9393 0.9393 1.0308 1.0308 1.0508 1.0508 1.1313 1.1313 1.1581 1.1581 1.2974 1.2974 1.3222 1.3222 1.3701 1.3701 1.3914 1.3914 9.7837 9.7837 10.3578 10.3578 11.3847 11.3847 11.4239 11.4239 11.4614 11.4614 11.4924 11.4924 11.6214 11.6214 11.7602 11.7602 12.9253 12.9253 13.3975 13.3975 13.7077 13.7077 13.7742 13.7742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 27021 PWs) bands (ev): -39.2228 -39.2228 -39.2228 -39.2228 -28.6657 -28.6657 -28.6649 -28.6649 -19.1656 -19.1656 -19.1223 -19.1223 -18.5863 -18.5863 -18.5338 -18.5338 -18.5205 -18.5205 -18.4920 -18.4920 -18.4573 -18.4573 -18.4114 -18.4114 -18.2335 -18.2335 -18.2246 -18.2246 -18.1764 -18.1764 -18.1470 -18.1470 -11.4268 -11.4268 -11.4186 -11.4186 -10.3320 -10.3320 -10.3168 -10.3168 -10.2907 -10.2907 -10.2817 -10.2817 -2.6401 -2.6401 -2.4255 -2.4255 -1.6197 -1.6197 -1.3579 -1.3579 -1.3493 -1.3493 -1.2694 -1.2694 -1.0895 -1.0895 -1.0715 -1.0715 -0.9998 -0.9998 -0.8188 -0.8188 -0.5727 -0.5727 -0.4471 -0.4471 -0.4252 -0.4252 -0.4011 -0.4011 0.0076 0.0076 0.0473 0.0473 0.0924 0.0924 0.1334 0.1334 0.2324 0.2324 0.4272 0.4272 0.5404 0.5404 0.5673 0.5673 0.6212 0.6212 0.6670 0.6670 0.6760 0.6760 0.7780 0.7780 0.7833 0.7833 0.8868 0.8868 0.9393 0.9393 0.9832 0.9832 1.1797 1.1797 1.2709 1.2709 1.3100 1.3100 1.3315 1.3315 1.3615 1.3615 1.3932 1.3932 10.6479 10.6479 11.1513 11.1513 11.3465 11.3465 11.3982 11.3982 11.5586 11.5586 11.6722 11.6722 11.7206 11.7206 12.3876 12.3876 12.5621 12.5621 13.0175 13.0175 13.3092 13.3092 13.3651 13.3651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1659 ( 27019 PWs) bands (ev): -39.2228 -39.2228 -39.2228 -39.2228 -28.6655 -28.6655 -28.6651 -28.6651 -19.1553 -19.1553 -19.1337 -19.1337 -18.5773 -18.5773 -18.5529 -18.5529 -18.5043 -18.5043 -18.4831 -18.4831 -18.4598 -18.4598 -18.4314 -18.4314 -18.2220 -18.2220 -18.2079 -18.2079 -18.1827 -18.1827 -18.1602 -18.1602 -11.4247 -11.4247 -11.4206 -11.4206 -10.3272 -10.3272 -10.3186 -10.3186 -10.2906 -10.2906 -10.2850 -10.2850 -2.5918 -2.5918 -2.4854 -2.4854 -1.5622 -1.5622 -1.4388 -1.4388 -1.2987 -1.2987 -1.2064 -1.2064 -1.1826 -1.1826 -1.0967 -1.0967 -0.9386 -0.9386 -0.8609 -0.8609 -0.5708 -0.5708 -0.5051 -0.5051 -0.4030 -0.4030 -0.3707 -0.3707 0.0002 0.0002 0.0396 0.0396 0.1314 0.1314 0.1635 0.1635 0.2780 0.2780 0.3907 0.3907 0.4912 0.4912 0.5373 0.5373 0.6027 0.6027 0.6728 0.6728 0.7340 0.7340 0.7706 0.7706 0.8054 0.8054 0.8506 0.8506 0.9654 0.9654 0.9984 0.9984 1.1998 1.1998 1.2583 1.2583 1.2887 1.2887 1.3034 1.3034 1.3776 1.3776 1.3936 1.3936 10.7789 10.7789 11.0389 11.0389 11.4021 11.4021 11.4543 11.4543 11.5174 11.5174 11.6434 11.6434 11.7129 11.7129 11.9679 11.9679 12.7958 12.7958 12.9914 12.9914 13.2589 13.2589 13.6313 13.6313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 27049 PWs) bands (ev): -39.2228 -39.2228 -39.2228 -39.2228 -28.6660 -28.6660 -28.6651 -28.6651 -19.1597 -19.1597 -19.1530 -19.1530 -18.5608 -18.5608 -18.5245 -18.5245 -18.5010 -18.5010 -18.4998 -18.4998 -18.4542 -18.4542 -18.4424 -18.4424 -18.2239 -18.2239 -18.2004 -18.2004 -18.1786 -18.1786 -18.1647 -18.1647 -11.4263 -11.4263 -11.4202 -11.4202 -10.3288 -10.3288 -10.3166 -10.3166 -10.2918 -10.2918 -10.2867 -10.2867 -2.5650 -2.5650 -2.5125 -2.5125 -1.4781 -1.4781 -1.4348 -1.4348 -1.4062 -1.4062 -1.2496 -1.2496 -1.2185 -1.2185 -1.1135 -1.1135 -0.8163 -0.8163 -0.7888 -0.7888 -0.6629 -0.6629 -0.6286 -0.6286 -0.4388 -0.4388 -0.3961 -0.3961 -0.0412 -0.0412 -0.0017 -0.0017 0.0947 0.0947 0.1464 0.1464 0.3813 0.3813 0.5125 0.5125 0.5281 0.5281 0.6616 0.6616 0.6742 0.6742 0.6748 0.6748 0.7311 0.7311 0.7480 0.7480 0.8222 0.8222 0.8541 0.8541 0.9100 0.9100 0.9182 0.9182 1.1824 1.1824 1.2508 1.2508 1.2914 1.2914 1.3506 1.3506 1.3671 1.3671 1.4006 1.4006 10.3991 10.3991 11.2003 11.2003 11.2883 11.2883 11.3511 11.3511 11.3985 11.3985 11.5668 11.5668 11.6790 11.6790 12.3005 12.3005 12.6832 12.6832 13.2561 13.2562 13.4218 13.4218 13.6414 13.6737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1659 ( 27034 PWs) bands (ev): -39.2228 -39.2228 -39.2228 -39.2228 -28.6657 -28.6657 -28.6653 -28.6653 -19.1585 -19.1585 -19.1538 -19.1538 -18.5604 -18.5604 -18.5265 -18.5265 -18.5115 -18.5115 -18.5078 -18.5078 -18.4502 -18.4502 -18.4194 -18.4194 -18.2319 -18.2319 -18.2055 -18.2055 -18.1824 -18.1824 -18.1551 -18.1551 -11.4293 -11.4293 -11.4171 -11.4171 -10.3307 -10.3307 -10.3133 -10.3133 -10.2948 -10.2948 -10.2852 -10.2852 -2.5438 -2.5438 -2.5327 -2.5327 -1.5268 -1.5268 -1.4180 -1.4180 -1.3283 -1.3283 -1.2731 -1.2731 -1.2427 -1.2427 -1.1297 -1.1297 -0.8217 -0.8217 -0.7468 -0.7468 -0.6921 -0.6921 -0.6297 -0.6297 -0.4320 -0.4320 -0.3653 -0.3653 -0.0713 -0.0713 -0.0086 -0.0086 0.1209 0.1209 0.1337 0.1337 0.4386 0.4386 0.4459 0.4459 0.5758 0.5758 0.5964 0.5964 0.6208 0.6208 0.6406 0.6406 0.7534 0.7534 0.8183 0.8183 0.8300 0.8300 0.8503 0.8503 0.9164 0.9164 0.9546 0.9546 1.2037 1.2037 1.2217 1.2217 1.2505 1.2505 1.3429 1.3429 1.3706 1.3706 1.4245 1.4245 10.5891 10.5891 10.9461 10.9461 11.3066 11.3066 11.3386 11.3386 11.4862 11.4862 11.5355 11.5355 11.7541 11.7541 11.8317 11.8317 13.0041 13.0041 13.2782 13.2782 13.3735 13.3735 13.7449 13.7450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26998 PWs) bands (ev): -39.2228 -39.2228 -39.2228 -39.2228 -28.6653 -28.6653 -28.6645 -28.6645 -19.1410 -19.1410 -19.1096 -19.1096 -18.5867 -18.5867 -18.5678 -18.5678 -18.5110 -18.5110 -18.4975 -18.4975 -18.4664 -18.4664 -18.4262 -18.4262 -18.2263 -18.2263 -18.2226 -18.2226 -18.1665 -18.1665 -18.1617 -18.1617 -11.4281 -11.4281 -11.4146 -11.4146 -10.3286 -10.3286 -10.3111 -10.3111 -10.2957 -10.2957 -10.2819 -10.2819 -2.5930 -2.5930 -2.4594 -2.4594 -1.5151 -1.5151 -1.3978 -1.3978 -1.2822 -1.2822 -1.2277 -1.2277 -1.1898 -1.1898 -1.1536 -1.1536 -0.8759 -0.8759 -0.7002 -0.7002 -0.6186 -0.6186 -0.5235 -0.5235 -0.4103 -0.4103 -0.3682 -0.3682 -0.1336 -0.1336 -0.0929 -0.0929 0.1043 0.1043 0.1685 0.1685 0.3729 0.3729 0.4278 0.4278 0.5044 0.5044 0.5628 0.5628 0.6297 0.6297 0.6584 0.6584 0.7513 0.7513 0.7825 0.7825 0.8170 0.8170 0.8434 0.8434 0.8671 0.8671 0.8861 0.8861 1.2213 1.2213 1.2976 1.2976 1.3237 1.3237 1.3436 1.3436 1.3629 1.3629 1.3804 1.3804 11.0661 11.0661 11.2652 11.2652 11.3976 11.3976 11.4385 11.4385 11.5321 11.5321 11.9388 11.9388 12.0465 12.0465 12.0606 12.0606 12.4785 12.4785 12.8494 12.8494 13.1293 13.1294 13.4826 13.4829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1659 ( 27007 PWs) bands (ev): -39.2228 -39.2228 -39.2228 -39.2228 -28.6651 -28.6651 -28.6648 -28.6648 -19.1335 -19.1335 -19.1174 -19.1174 -18.5770 -18.5770 -18.5722 -18.5722 -18.5399 -18.5399 -18.4843 -18.4843 -18.4551 -18.4551 -18.4204 -18.4204 -18.2256 -18.2256 -18.2120 -18.2120 -18.2095 -18.2095 -18.1362 -18.1362 -11.4339 -11.4339 -11.4087 -11.4087 -10.3330 -10.3330 -10.3074 -10.3074 -10.3011 -10.3011 -10.2760 -10.2760 -2.5615 -2.5615 -2.5007 -2.5007 -1.5539 -1.5539 -1.3181 -1.3181 -1.2898 -1.2898 -1.2747 -1.2747 -1.1889 -1.1889 -1.1321 -1.1321 -0.8195 -0.8195 -0.7549 -0.7549 -0.5789 -0.5789 -0.5145 -0.5145 -0.4157 -0.4157 -0.3466 -0.3466 -0.1460 -0.1460 -0.1085 -0.1085 0.0092 0.0092 0.2154 0.2154 0.3905 0.3905 0.4047 0.4047 0.5278 0.5278 0.5856 0.5856 0.6055 0.6055 0.6582 0.6582 0.7141 0.7141 0.7864 0.7864 0.7937 0.7937 0.8139 0.8139 0.8689 0.8689 0.9343 0.9343 1.2528 1.2528 1.2920 1.2920 1.3060 1.3060 1.3325 1.3325 1.3826 1.3826 1.3953 1.3953 11.1366 11.1366 11.2324 11.2324 11.3937 11.3937 11.5409 11.5409 11.5916 11.5916 11.7540 11.7540 11.8461 11.8461 12.1720 12.1721 12.4504 12.4504 12.6527 12.6527 13.2371 13.2371 13.5505 13.5505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1659 ( 27051 PWs) bands (ev): -39.2229 -39.2229 -39.2229 -39.2229 -28.6667 -28.6667 -28.6662 -28.6662 -19.2077 -19.2077 -19.1920 -19.1920 -18.5080 -18.5080 -18.5065 -18.5065 -18.4823 -18.4823 -18.4725 -18.4725 -18.4636 -18.4636 -18.4405 -18.4405 -18.2042 -18.2042 -18.1989 -18.1989 -18.1812 -18.1812 -18.1728 -18.1728 -11.4312 -11.4312 -11.4212 -11.4212 -10.3338 -10.3338 -10.3225 -10.3225 -10.2958 -10.2958 -10.2820 -10.2820 -2.5718 -2.5718 -2.5240 -2.5240 -1.5080 -1.5080 -1.4416 -1.4416 -1.3546 -1.3546 -1.3343 -1.3343 -1.2388 -1.2388 -1.1770 -1.1770 -0.8735 -0.8735 -0.8432 -0.8432 -0.7506 -0.7506 -0.6898 -0.6898 -0.5302 -0.5302 -0.4469 -0.4469 -0.0502 -0.0502 0.0312 0.0312 0.0867 0.0867 0.1770 0.1770 0.4088 0.4088 0.4621 0.4621 0.6114 0.6114 0.6308 0.6308 0.6430 0.6430 0.7779 0.7779 0.8179 0.8179 0.8675 0.8675 0.8866 0.8866 0.9393 0.9393 1.0308 1.0308 1.0508 1.0508 1.1313 1.1313 1.1581 1.1581 1.2974 1.2974 1.3222 1.3222 1.3701 1.3701 1.3914 1.3914 9.7837 9.7837 10.3578 10.3578 11.3847 11.3847 11.4239 11.4239 11.4614 11.4614 11.4924 11.4924 11.6214 11.6214 11.7602 11.7602 12.9253 12.9253 13.3975 13.3975 13.7077 13.7077 13.7742 13.7742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1659 ( 27019 PWs) bands (ev): -39.2228 -39.2228 -39.2228 -39.2228 -28.6655 -28.6655 -28.6651 -28.6651 -19.1553 -19.1553 -19.1337 -19.1337 -18.5773 -18.5773 -18.5529 -18.5529 -18.5043 -18.5043 -18.4831 -18.4831 -18.4599 -18.4599 -18.4314 -18.4314 -18.2220 -18.2220 -18.2079 -18.2079 -18.1827 -18.1827 -18.1602 -18.1602 -11.4247 -11.4247 -11.4206 -11.4206 -10.3272 -10.3272 -10.3186 -10.3186 -10.2906 -10.2906 -10.2850 -10.2850 -2.5918 -2.5918 -2.4854 -2.4854 -1.5622 -1.5622 -1.4388 -1.4388 -1.2987 -1.2987 -1.2064 -1.2064 -1.1826 -1.1826 -1.0967 -1.0967 -0.9386 -0.9386 -0.8609 -0.8609 -0.5708 -0.5708 -0.5051 -0.5051 -0.4030 -0.4030 -0.3707 -0.3707 0.0002 0.0002 0.0396 0.0396 0.1314 0.1314 0.1635 0.1635 0.2780 0.2780 0.3907 0.3907 0.4911 0.4911 0.5373 0.5373 0.6027 0.6027 0.6728 0.6728 0.7340 0.7340 0.7706 0.7706 0.8054 0.8054 0.8506 0.8506 0.9654 0.9654 0.9984 0.9984 1.1998 1.1998 1.2583 1.2583 1.2887 1.2887 1.3034 1.3034 1.3776 1.3776 1.3936 1.3936 10.7789 10.7789 11.0389 11.0389 11.4021 11.4021 11.4542 11.4542 11.5174 11.5174 11.6434 11.6434 11.7129 11.7129 11.9679 11.9679 12.7958 12.7958 12.9914 12.9914 13.2589 13.2589 13.6313 13.6313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1659 ( 27034 PWs) bands (ev): -39.2228 -39.2228 -39.2228 -39.2228 -28.6658 -28.6658 -28.6653 -28.6653 -19.1575 -19.1575 -19.1554 -19.1554 -18.5469 -18.5469 -18.5444 -18.5444 -18.4931 -18.4931 -18.4904 -18.4904 -18.4648 -18.4648 -18.4440 -18.4440 -18.2196 -18.2196 -18.2083 -18.2083 -18.1794 -18.1794 -18.1591 -18.1591 -11.4298 -11.4298 -11.4169 -11.4169 -10.3352 -10.3352 -10.3150 -10.3150 -10.2928 -10.2928 -10.2806 -10.2806 -2.5670 -2.5670 -2.5230 -2.5230 -1.5251 -1.5251 -1.3922 -1.3922 -1.3401 -1.3401 -1.3147 -1.3147 -1.1783 -1.1783 -1.1641 -1.1641 -0.8052 -0.8052 -0.7366 -0.7366 -0.7062 -0.7062 -0.6085 -0.6085 -0.3750 -0.3750 -0.3293 -0.3293 -0.0672 -0.0672 -0.0499 -0.0499 0.0724 0.0724 0.1258 0.1258 0.3431 0.3431 0.4895 0.4895 0.5150 0.5150 0.5822 0.5822 0.5989 0.5989 0.7069 0.7069 0.7333 0.7333 0.7666 0.7666 0.8723 0.8723 0.8962 0.8962 0.9152 0.9152 0.9394 0.9394 1.1976 1.1976 1.2424 1.2424 1.3001 1.3001 1.3553 1.3553 1.3821 1.3821 1.3974 1.3974 10.5340 10.5340 10.9612 10.9612 11.2854 11.2854 11.3573 11.3573 11.4531 11.4531 11.6268 11.6268 11.6479 11.6479 12.0406 12.0406 12.8294 12.8294 13.2032 13.2032 13.6151 13.6151 13.7812 13.7813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1659 ( 27007 PWs) bands (ev): -39.2228 -39.2228 -39.2228 -39.2228 -28.6652 -28.6652 -28.6647 -28.6647 -19.1331 -19.1331 -19.1176 -19.1176 -18.5927 -18.5927 -18.5710 -18.5710 -18.5282 -18.5282 -18.4803 -18.4803 -18.4422 -18.4422 -18.4319 -18.4319 -18.2357 -18.2357 -18.2142 -18.2142 -18.1998 -18.1998 -18.1366 -18.1366 -11.4285 -11.4285 -11.4142 -11.4142 -10.3294 -10.3294 -10.3089 -10.3089 -10.2972 -10.2972 -10.2818 -10.2818 -2.5658 -2.5658 -2.4926 -2.4926 -1.4947 -1.4947 -1.3965 -1.3965 -1.3145 -1.3145 -1.2903 -1.2903 -1.1528 -1.1528 -1.1233 -1.1233 -0.8302 -0.8302 -0.7232 -0.7232 -0.6100 -0.6100 -0.5678 -0.5678 -0.3584 -0.3584 -0.3128 -0.3128 -0.1660 -0.1660 -0.1339 -0.1339 0.0867 0.0867 0.1956 0.1956 0.3546 0.3546 0.4343 0.4343 0.5067 0.5067 0.5948 0.5948 0.6034 0.6034 0.6415 0.6415 0.7181 0.7181 0.7696 0.7696 0.7925 0.7925 0.8310 0.8310 0.8854 0.8854 0.9225 0.9225 1.2520 1.2520 1.2809 1.2809 1.3128 1.3128 1.3444 1.3444 1.3791 1.3791 1.3925 1.3925 11.1159 11.1159 11.2313 11.2313 11.4275 11.4275 11.4834 11.4834 11.5027 11.5027 11.8424 11.8424 11.8800 11.8800 12.1348 12.1348 12.7687 12.7687 12.7901 12.7901 13.0114 13.0114 13.3238 13.3238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.3518 ev ! total energy = -767.56834139 Ry Harris-Foulkes estimate = -767.56834139 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -353.07861248 Ry hartree contribution = 239.06887930 Ry xc contribution = -166.07485072 Ry ewald contribution = -487.48375749 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrLiAlF6.save init_run : 6.84s CPU 7.08s WALL ( 1 calls) electrons : 168.39s CPU 173.99s WALL ( 1 calls) Called by init_run: wfcinit : 6.12s CPU 6.20s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 147.87s CPU 151.74s WALL ( 8 calls) sum_band : 18.85s CPU 19.70s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.09s WALL ( 9 calls) newd : 1.62s CPU 2.58s WALL ( 9 calls) mix_rho : 0.09s CPU 0.08s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.67s WALL ( 238 calls) cegterg : 141.71s CPU 145.42s WALL ( 112 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.78s WALL ( 112 calls) addusdens : 1.09s CPU 1.84s WALL ( 8 calls) Called by *egterg: h_psi : 91.51s CPU 91.95s WALL ( 566 calls) s_psi : 7.69s CPU 7.64s WALL ( 566 calls) g_psi : 0.40s CPU 0.34s WALL ( 440 calls) cdiaghg : 19.90s CPU 20.15s WALL ( 552 calls) cegterg:over : 9.04s CPU 9.07s WALL ( 440 calls) cegterg:upda : 10.47s CPU 10.42s WALL ( 440 calls) cegterg:last : 3.20s CPU 3.21s WALL ( 112 calls) cdiaghg:chol : 1.29s CPU 1.28s WALL ( 552 calls) cdiaghg:inve : 1.02s CPU 1.01s WALL ( 552 calls) cdiaghg:para : 1.63s CPU 1.76s WALL ( 1104 calls) Called by h_psi: h_psi:vloc : 74.73s CPU 75.19s WALL ( 566 calls) h_psi:vnl : 15.84s CPU 15.79s WALL ( 566 calls) add_vuspsi : 7.76s CPU 7.73s WALL ( 566 calls) General routines calbec : 10.75s CPU 10.72s WALL ( 678 calls) fft : 0.22s CPU 0.20s WALL ( 167 calls) fftw : 82.45s CPU 83.03s WALL ( 211816 calls) Parallel routines fft_scatter : 19.84s CPU 20.21s WALL ( 211983 calls) PWSCF : 3m 4.42s CPU 3m12.80s WALL This run was terminated on: 19:18:22 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=