Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:30:45 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 65 17 4181 4181 583 Max 66 66 18 4186 4186 590 Sum 4693 4693 1275 301125 301125 42235 bravais-lattice index = 14 lattice parameter (alat) = 11.6936 a.u. unit-cell volume = 2132.2611 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.693624 celldm(2)= 1.047835 celldm(3)= 1.272624 celldm(4)= 0.000000 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 1.047835 0.000000 ) a(3) = ( 0.000000 0.000000 1.272624 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.954349 -0.000000 ) b(3) = ( 0.000000 0.000000 0.785778 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (note: 2 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5239173 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6363122 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 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 0.2619259), wk = 0.0416667 k( 3) = ( 0.0000000 0.2385873 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2385873 0.2619259), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4771746 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4771746 0.2619259), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2619259), wk = 0.0833333 k( 9) = ( 0.2500000 0.2385873 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2385873 0.2619259), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4771746 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4771746 0.2619259), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2619259), wk = 0.0416667 k( 15) = ( -0.5000000 0.2385873 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2385873 0.2619259), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4771746 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4771746 0.2619259), wk = 0.0416667 k( 19) = ( -0.2500000 0.2385873 0.0000000), wk = 0.0416667 k( 20) = ( -0.2500000 0.2385873 -0.2619259), wk = 0.0833333 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 = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 20) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0833333 Dense grid: 301125 G-vectors FFT dimensions: ( 75, 80, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 1076, 86) NL pseudopotentials 3.81 Mb ( 538, 464) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.03 Mb ( 4181) G-vector shells 0.02 Mb ( 2076) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.65 Mb ( 1076, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 1.22 Mb ( 464, 2, 86) Arrays for rho mixing 1.46 Mb ( 12000, 8) Initial potential from superposition of free atoms starting charge 71.97225, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 35.1 secs total energy = -248.27037552 Ry Harris-Foulkes estimate = -248.71920272 Ry estimated scf accuracy < 0.78680045 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 3.4 total cpu time spent up to now is 58.3 secs total energy = -248.48709321 Ry Harris-Foulkes estimate = -248.65229207 Ry estimated scf accuracy < 0.31193911 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 2.1 total cpu time spent up to now is 79.2 secs total energy = -248.55645060 Ry Harris-Foulkes estimate = -248.55813250 Ry estimated scf accuracy < 0.00887762 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 8.5 total cpu time spent up to now is 110.7 secs total energy = -248.55860319 Ry Harris-Foulkes estimate = -248.55891733 Ry estimated scf accuracy < 0.00099776 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 2.5 total cpu time spent up to now is 133.4 secs total energy = -248.55879393 Ry Harris-Foulkes estimate = -248.55882192 Ry estimated scf accuracy < 0.00007624 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 154.7 secs total energy = -248.55880946 Ry Harris-Foulkes estimate = -248.55880979 Ry estimated scf accuracy < 0.00000727 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.2 total cpu time spent up to now is 175.9 secs total energy = -248.55881161 Ry Harris-Foulkes estimate = -248.55881192 Ry estimated scf accuracy < 0.00000089 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 196.6 secs total energy = -248.55881183 Ry Harris-Foulkes estimate = -248.55881182 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-11, avg # of iterations = 3.0 total cpu time spent up to now is 223.6 secs total energy = -248.55881185 Ry Harris-Foulkes estimate = -248.55881185 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 244.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37615 PWs) bands (ev): -40.8854 -40.8854 -40.8850 -40.8850 -40.8848 -40.8848 -40.8843 -40.8843 -9.3807 -9.3807 -8.7462 -8.7462 -8.4799 -8.4799 -8.2070 -8.2070 -8.1085 -8.1085 -8.0638 -8.0638 -7.9803 -7.9803 -7.9661 -7.9661 -2.2158 -2.2158 -1.7829 -1.7829 -1.0965 -1.0965 -0.3874 -0.3874 -0.2956 -0.2956 -0.1992 -0.1992 -0.1958 -0.1958 0.0643 0.0643 0.4163 0.4163 0.4907 0.4907 0.7683 0.7683 1.1707 1.1707 1.4745 1.4745 1.5168 1.5168 1.6350 1.6350 1.7276 1.7276 1.8613 1.8613 1.8835 1.8835 2.2065 2.2065 2.3289 2.3289 2.5117 2.5117 2.6687 2.6687 2.7960 2.7960 2.9145 2.9145 6.8523 6.8523 7.2111 7.2111 7.4990 7.4990 7.7332 7.7332 7.8099 7.8099 7.9763 7.9763 8.4532 8.4532 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 0.0000 0.0000 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 0.2619 ( 37620 PWs) bands (ev): -40.8854 -40.8854 -40.8852 -40.8852 -40.8846 -40.8846 -40.8844 -40.8844 -9.2737 -9.2737 -8.9955 -8.9955 -8.2849 -8.2848 -8.1732 -8.1731 -8.0978 -8.0977 -8.0731 -8.0731 -8.0564 -8.0563 -7.9908 -7.9907 -2.0725 -2.0725 -1.8643 -1.8636 -0.9435 -0.9428 -0.6917 -0.6908 -0.4039 -0.4001 -0.1429 -0.1321 0.2100 0.2208 0.2521 0.2785 0.4133 0.4164 0.5520 0.5642 0.7734 0.7896 0.8860 0.8975 1.3603 1.3607 1.4828 1.5142 1.5934 1.6091 1.6967 1.6992 1.8426 1.8498 1.9021 1.9098 2.1425 2.1540 2.1957 2.2064 2.3178 2.3217 2.6153 2.6171 2.6550 2.6575 2.8188 2.8210 7.2470 7.2518 7.5509 7.5562 7.7249 7.7269 7.8238 7.8315 8.3175 8.3207 8.4610 8.4661 8.4690 8.4714 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 0.0000 0.0000 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 0.2386-0.0000 ( 37656 PWs) bands (ev): -40.8854 -40.8854 -40.8849 -40.8849 -40.8849 -40.8849 -40.8844 -40.8844 -9.2853 -9.2852 -8.8127 -8.8126 -8.4372 -8.4372 -8.2557 -8.2554 -8.1834 -8.1831 -8.0550 -8.0547 -7.9928 -7.9928 -7.9564 -7.9560 -2.1471 -2.1454 -1.8372 -1.8364 -0.9845 -0.9820 -0.7121 -0.7099 -0.3121 -0.3012 -0.1772 -0.1717 -0.0233 -0.0172 0.0692 0.0713 0.6059 0.6223 0.6324 0.6399 0.9693 0.9755 1.1178 1.1197 1.3111 1.3193 1.5465 1.5523 1.6263 1.6437 1.6570 1.6595 1.9173 1.9345 2.1208 2.1237 2.2025 2.2147 2.2401 2.2504 2.4080 2.4194 2.5093 2.5136 2.6493 2.6526 2.8404 2.8432 7.1818 7.1845 7.1894 7.1911 7.6547 7.6589 7.7009 7.7015 7.7818 7.7864 7.9731 7.9781 8.4330 8.4342 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 0.0000 0.0000 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 0.2386 0.2619 ( 37623 PWs) bands (ev): -40.8853 -40.8853 -40.8851 -40.8851 -40.8847 -40.8847 -40.8845 -40.8845 -9.1902 -9.1902 -8.9620 -8.9620 -8.3797 -8.3794 -8.2691 -8.2688 -8.1563 -8.1557 -8.0842 -8.0836 -7.9920 -7.9915 -7.9608 -7.9602 -2.0169 -2.0155 -1.8688 -1.8680 -0.8333 -0.8315 -0.6880 -0.6827 -0.3723 -0.3606 -0.1543 -0.1470 0.0584 0.0700 0.1338 0.1525 0.4625 0.4752 0.6363 0.6409 0.9331 0.9409 1.1361 1.1478 1.3199 1.3271 1.4470 1.4581 1.5247 1.5286 1.6133 1.6367 1.7432 1.7512 1.8973 1.9153 2.1331 2.1457 2.1847 2.2023 2.4663 2.4692 2.5574 2.5702 2.6663 2.6720 2.7627 2.7734 7.3472 7.3538 7.4152 7.4191 7.8206 7.8259 7.9582 7.9617 8.1443 8.1487 8.2774 8.2836 8.4490 8.4551 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 0.0000 0.0000 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 = 0.0000-0.4772 0.0000 ( 37616 PWs) bands (ev): -40.8851 -40.8851 -40.8851 -40.8851 -40.8847 -40.8847 -40.8847 -40.8847 -9.0427 -9.0427 -9.0426 -9.0426 -8.3642 -8.3642 -8.3641 -8.3641 -8.1056 -8.1056 -8.1051 -8.1051 -7.9992 -7.9992 -7.9991 -7.9991 -1.9891 -1.9891 -1.9874 -1.9874 -0.8938 -0.8938 -0.8904 -0.8904 -0.1926 -0.1926 -0.1880 -0.1880 0.0759 0.0759 0.0762 0.0762 0.8675 0.8675 0.8678 0.8678 1.0946 1.0946 1.1095 1.1095 1.3607 1.3607 1.3637 1.3637 1.4673 1.4673 1.4725 1.4725 1.8282 1.8282 1.8557 1.8557 2.3553 2.3553 2.3565 2.3565 2.5202 2.5202 2.5339 2.5339 2.7090 2.7090 2.7096 2.7096 7.0070 7.0070 7.0090 7.0090 7.6478 7.6478 7.6506 7.6506 7.8331 7.8331 7.8345 7.8345 8.6802 8.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.4772 0.2619 ( 37636 PWs) bands (ev): -40.8851 -40.8851 -40.8851 -40.8851 -40.8847 -40.8847 -40.8847 -40.8847 -9.0086 -9.0086 -9.0086 -9.0086 -8.4412 -8.4412 -8.4411 -8.4411 -8.0941 -8.0941 -8.0938 -8.0938 -7.9765 -7.9765 -7.9763 -7.9763 -1.9180 -1.9180 -1.9169 -1.9169 -0.7471 -0.7471 -0.7442 -0.7442 -0.1455 -0.1455 -0.1395 -0.1395 -0.0221 -0.0221 -0.0134 -0.0134 0.6844 0.6844 0.6881 0.6881 1.0070 1.0070 1.0230 1.0230 1.2432 1.2432 1.2491 1.2491 1.5822 1.5822 1.5944 1.5944 1.9393 1.9393 1.9662 1.9662 2.2347 2.2347 2.2709 2.2709 2.4259 2.4259 2.4437 2.4437 2.6442 2.6442 2.6497 2.6497 7.4100 7.4100 7.4122 7.4122 7.8640 7.8640 7.8689 7.8689 8.1299 8.1299 8.1312 8.1312 8.7967 8.7972 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 0.0000 0.0000 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 ( 37630 PWs) bands (ev): -40.8854 -40.8854 -40.8851 -40.8851 -40.8847 -40.8847 -40.8844 -40.8844 -9.2671 -9.2671 -8.6550 -8.6550 -8.6279 -8.6279 -8.1858 -8.1858 -8.1744 -8.1744 -8.0871 -8.0871 -8.0167 -8.0167 -7.9851 -7.9851 -2.2196 -2.2196 -1.5286 -1.5286 -1.4875 -1.4875 -0.7235 -0.7235 -0.1499 -0.1499 -0.0965 -0.0965 -0.0177 -0.0177 0.4405 0.4405 0.4948 0.4948 0.5513 0.5513 0.8957 0.8957 1.0438 1.0438 1.3377 1.3377 1.5000 1.5000 1.7165 1.7165 1.7893 1.7893 2.0890 2.0890 2.0944 2.0944 2.1802 2.1802 2.2380 2.2380 2.4269 2.4269 2.4587 2.4587 2.7170 2.7170 2.7629 2.7629 7.0701 7.0701 7.2920 7.2920 7.3721 7.3721 7.4246 7.4246 8.2159 8.2159 8.2279 8.2279 8.2457 8.2457 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 0.0000 0.0000 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 0.2619 ( 37640 PWs) bands (ev): -40.8853 -40.8853 -40.8852 -40.8852 -40.8846 -40.8846 -40.8845 -40.8845 -9.1684 -9.1684 -8.9173 -8.9172 -8.4328 -8.4325 -8.2555 -8.2551 -8.1450 -8.1449 -8.0607 -8.0605 -8.0401 -8.0400 -7.9949 -7.9949 -2.0745 -2.0740 -1.8093 -1.8078 -1.0866 -1.0841 -0.7789 -0.7767 -0.2651 -0.2642 -0.1095 -0.1075 0.3253 0.3285 0.4089 0.4093 0.4796 0.4822 0.5476 0.5642 0.8532 0.8673 1.0806 1.0810 1.2966 1.3057 1.4087 1.4102 1.6320 1.6354 1.6820 1.6910 1.7946 1.8032 1.9368 1.9396 2.2024 2.2067 2.2407 2.2512 2.2856 2.2869 2.5334 2.5342 2.6195 2.6223 2.7172 2.7196 7.4211 7.4222 7.6114 7.6149 7.8481 7.8491 7.9070 7.9076 8.3776 8.3824 8.3993 8.4043 8.6248 8.6314 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 0.0000 0.0000 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 0.2386-0.0000 ( 37630 PWs) bands (ev): -40.8853 -40.8853 -40.8850 -40.8850 -40.8848 -40.8848 -40.8845 -40.8845 -9.1743 -9.1743 -8.7188 -8.7187 -8.5627 -8.5627 -8.2697 -8.2693 -8.1810 -8.1808 -8.1210 -8.1205 -8.0268 -8.0267 -7.9949 -7.9946 -2.1276 -2.1262 -1.6566 -1.6560 -1.3736 -1.3720 -0.9917 -0.9901 -0.0674 -0.0585 0.0096 0.0097 0.1191 0.1232 0.3363 0.3380 0.5053 0.5120 0.8775 0.8921 1.0872 1.1114 1.1141 1.1192 1.3244 1.3457 1.6139 1.6222 1.6490 1.6637 1.7393 1.7481 1.9225 1.9241 1.9519 1.9535 2.1667 2.1708 2.2373 2.2419 2.3417 2.3482 2.4273 2.4317 2.6145 2.6189 2.7340 2.7354 6.9698 6.9707 7.3246 7.3287 7.4199 7.4224 7.6053 7.6054 7.9597 7.9651 8.0610 8.0619 8.3241 8.3272 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 0.0000 0.0000 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 0.2386 0.2619 ( 37640 PWs) bands (ev): -40.8852 -40.8852 -40.8851 -40.8851 -40.8847 -40.8847 -40.8846 -40.8846 -9.0865 -9.0864 -8.8760 -8.8760 -8.4484 -8.4482 -8.3146 -8.3143 -8.1874 -8.1871 -8.1388 -8.1385 -8.0171 -8.0167 -7.9999 -7.9994 -1.9903 -1.9889 -1.7823 -1.7807 -1.1235 -1.1213 -0.8929 -0.8889 -0.1700 -0.1681 0.0488 0.0575 0.2410 0.2489 0.3354 0.3462 0.5741 0.5829 0.7605 0.7679 0.9136 0.9322 1.0971 1.1014 1.2639 1.2713 1.3710 1.3818 1.5008 1.5117 1.6121 1.6177 1.7811 1.7930 1.9085 1.9185 2.1962 2.2141 2.2324 2.2482 2.3865 2.4049 2.5072 2.5167 2.5902 2.6006 2.7256 2.7280 7.1701 7.1742 7.6001 7.6019 7.6937 7.6970 7.8431 7.8481 8.1618 8.1686 8.3151 8.3188 8.4680 8.4703 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 0.0000 0.0000 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 = 0.2500-0.4772 0.0000 ( 37664 PWs) bands (ev): -40.8850 -40.8850 -40.8850 -40.8850 -40.8847 -40.8847 -40.8847 -40.8847 -8.9398 -8.9397 -8.9397 -8.9396 -8.4176 -8.4175 -8.4173 -8.4171 -8.1603 -8.1597 -8.1596 -8.1593 -8.0318 -8.0317 -8.0316 -8.0315 -1.9127 -1.9125 -1.9115 -1.9111 -1.2185 -1.2181 -1.2167 -1.2155 0.0477 0.0494 0.0538 0.0547 0.3756 0.3759 0.3778 0.3829 0.8201 0.8319 0.8428 0.8432 1.0720 1.0785 1.0891 1.0917 1.3521 1.3595 1.3686 1.3751 1.6857 1.6920 1.6955 1.7041 1.7959 1.7981 1.8104 1.8127 2.2529 2.2595 2.2632 2.2642 2.4248 2.4262 2.4413 2.4429 2.6488 2.6537 2.6547 2.6599 6.9519 6.9522 6.9534 6.9577 7.2698 7.2715 7.2721 7.2726 7.9380 7.9411 7.9437 7.9450 8.4112 8.4124 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 0.0000 0.0000 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 = 0.2500-0.4772 0.2619 ( 37630 PWs) bands (ev): -40.8850 -40.8850 -40.8850 -40.8850 -40.8847 -40.8847 -40.8847 -40.8847 -8.9094 -8.9094 -8.9074 -8.9074 -8.4579 -8.4579 -8.4521 -8.4519 -8.1713 -8.1712 -8.1659 -8.1657 -8.0290 -8.0289 -8.0278 -8.0277 -1.8586 -1.8582 -1.8051 -1.8047 -1.1688 -1.1687 -0.9853 -0.9850 -0.0019 0.0004 0.1695 0.1706 0.2142 0.2150 0.3961 0.3987 0.6192 0.6207 0.7710 0.7721 0.9563 0.9606 1.1062 1.1105 1.2429 1.2490 1.3768 1.3922 1.4847 1.4987 1.5044 1.5189 1.9240 1.9260 1.9392 1.9531 2.0487 2.0497 2.2402 2.2475 2.3182 2.3211 2.4878 2.4886 2.5972 2.5998 2.7520 2.7532 7.1140 7.1156 7.4279 7.4300 7.6543 7.6546 7.7903 7.7917 7.9216 7.9228 8.0357 8.0368 8.4176 8.4193 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 0.0000 0.0000 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 0.0000 0.0000 ( 37582 PWs) bands (ev): -40.8852 -40.8852 -40.8852 -40.8852 -40.8846 -40.8846 -40.8845 -40.8845 -8.9682 -8.9682 -8.9682 -8.9682 -8.4238 -8.4238 -8.4237 -8.4237 -8.1044 -8.1044 -8.1044 -8.1044 -8.0356 -8.0356 -8.0356 -8.0356 -2.0015 -2.0015 -2.0015 -2.0015 -1.1283 -1.1283 -1.1283 -1.1283 0.0888 0.0888 0.0888 0.0888 0.2478 0.2478 0.2479 0.2479 0.8680 0.8680 0.8680 0.8680 0.9490 0.9490 0.9490 0.9490 1.2794 1.2794 1.2794 1.2794 1.4861 1.4861 1.4861 1.4861 2.2279 2.2279 2.2279 2.2279 2.2678 2.2678 2.2678 2.2678 2.5347 2.5347 2.5347 2.5347 2.6103 2.6103 2.6103 2.6103 7.1276 7.1276 7.1276 7.1276 7.4416 7.4416 7.4416 7.4416 7.8937 7.8937 7.8937 7.8937 8.5647 8.5647 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 0.0000 0.0000 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 0.0000 0.2619 ( 37686 PWs) bands (ev): -40.8852 -40.8852 -40.8852 -40.8852 -40.8846 -40.8846 -40.8846 -40.8846 -8.9230 -8.9230 -8.9229 -8.9229 -8.5081 -8.5080 -8.5079 -8.5079 -8.0938 -8.0938 -8.0934 -8.0934 -8.0161 -8.0161 -8.0158 -8.0157 -1.9639 -1.9638 -1.9628 -1.9628 -0.9923 -0.9923 -0.9900 -0.9900 0.0418 0.0418 0.0584 0.0584 0.2321 0.2321 0.2451 0.2451 0.8219 0.8219 0.8292 0.8293 0.9849 0.9849 0.9940 0.9940 1.2101 1.2101 1.2216 1.2216 1.5735 1.5735 1.5962 1.5962 1.8535 1.8535 1.8701 1.8701 2.2429 2.2429 2.2694 2.2694 2.3346 2.3346 2.3488 2.3488 2.7475 2.7475 2.7505 2.7505 7.4999 7.4999 7.5046 7.5046 7.8015 7.8015 7.8099 7.8099 8.2779 8.2780 8.2838 8.2838 8.6240 8.6265 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 0.0000 0.0000 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 0.2386 0.0000 ( 37578 PWs) bands (ev): -40.8851 -40.8851 -40.8851 -40.8851 -40.8847 -40.8847 -40.8846 -40.8846 -8.8843 -8.8843 -8.8843 -8.8843 -8.4825 -8.4825 -8.4824 -8.4823 -8.1104 -8.1104 -8.1103 -8.1103 -8.0818 -8.0818 -8.0815 -8.0815 -1.8847 -1.8847 -1.8836 -1.8836 -1.3503 -1.3503 -1.3496 -1.3495 0.1228 0.1228 0.1301 0.1301 0.4251 0.4252 0.4277 0.4277 0.9863 0.9863 1.0009 1.0009 1.0192 1.0192 1.0227 1.0227 1.4492 1.4492 1.4563 1.4563 1.5275 1.5275 1.5278 1.5278 2.0432 2.0432 2.0458 2.0458 2.1334 2.1334 2.1341 2.1341 2.4178 2.4178 2.4247 2.4247 2.5646 2.5647 2.5655 2.5655 7.1024 7.1024 7.1046 7.1046 7.4638 7.4638 7.4700 7.4700 7.9735 7.9735 7.9743 7.9743 8.3768 8.3785 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 0.0000 0.0000 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 0.2386 0.2619 ( 37674 PWs) bands (ev): -40.8851 -40.8851 -40.8851 -40.8851 -40.8847 -40.8847 -40.8846 -40.8846 -8.8442 -8.8442 -8.8441 -8.8441 -8.5250 -8.5250 -8.5248 -8.5248 -8.1371 -8.1371 -8.1366 -8.1366 -8.0648 -8.0648 -8.0641 -8.0640 -1.8410 -1.8410 -1.8393 -1.8393 -1.1906 -1.1906 -1.1883 -1.1883 0.1374 0.1374 0.1467 0.1467 0.4341 0.4341 0.4448 0.4449 0.7666 0.7666 0.7761 0.7761 1.0424 1.0424 1.0497 1.0497 1.3247 1.3247 1.3431 1.3431 1.4665 1.4666 1.4811 1.4811 1.8306 1.8306 1.8476 1.8476 2.2203 2.2203 2.2292 2.2292 2.3438 2.3438 2.3583 2.3583 2.6582 2.6582 2.6626 2.6626 7.3765 7.3765 7.3816 7.3816 7.6349 7.6350 7.6385 7.6385 8.1843 8.1843 8.1870 8.1870 8.4702 8.4723 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 0.0000 0.0000 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 =-0.5000-0.4772 0.0000 ( 37708 PWs) bands (ev): -40.8849 -40.8849 -40.8849 -40.8849 -40.8849 -40.8849 -40.8849 -40.8849 -8.6760 -8.6760 -8.6760 -8.6760 -8.6759 -8.6759 -8.6758 -8.6758 -8.1166 -8.1166 -8.1164 -8.1164 -8.1164 -8.1164 -8.1161 -8.1161 -1.6543 -1.6543 -1.6541 -1.6541 -1.6534 -1.6534 -1.6524 -1.6524 0.4069 0.4069 0.4089 0.4089 0.4172 0.4172 0.4185 0.4185 1.0442 1.0442 1.0467 1.0467 1.0626 1.0626 1.0646 1.0646 1.5137 1.5137 1.5199 1.5199 1.5204 1.5204 1.5274 1.5274 2.0084 2.0084 2.0089 2.0089 2.0167 2.0167 2.0175 2.0175 2.4372 2.4372 2.4385 2.4385 2.4409 2.4409 2.4498 2.4498 7.0926 7.0926 7.0949 7.0949 7.0981 7.0981 7.0995 7.0995 8.0824 8.0825 8.0827 8.0829 8.0849 8.0877 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 0.0000 0.0000 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 =-0.5000-0.4772 0.2619 ( 37652 PWs) bands (ev): -40.8849 -40.8849 -40.8849 -40.8849 -40.8849 -40.8849 -40.8849 -40.8849 -8.6601 -8.6601 -8.6600 -8.6600 -8.6554 -8.6554 -8.6553 -8.6553 -8.1441 -8.1441 -8.1439 -8.1439 -8.1402 -8.1402 -8.1401 -8.1401 -1.6002 -1.6002 -1.5999 -1.5999 -1.4803 -1.4803 -1.4802 -1.4802 0.2413 0.2413 0.2417 0.2417 0.4983 0.4983 0.5000 0.5000 0.9482 0.9482 0.9495 0.9495 1.0589 1.0589 1.0609 1.0609 1.4095 1.4095 1.4146 1.4146 1.4535 1.4535 1.4623 1.4623 1.7419 1.7419 1.7439 1.7439 2.0837 2.0837 2.0916 2.0916 2.4313 2.4313 2.4370 2.4370 2.5228 2.5228 2.5246 2.5246 7.2914 7.2914 7.2923 7.2923 7.4876 7.4876 7.4877 7.4877 8.2379 8.2379 8.2398 8.2398 8.3611 8.3616 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 0.0000 0.0000 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 0.2386 0.0000 ( 37630 PWs) bands (ev): -40.8853 -40.8853 -40.8850 -40.8850 -40.8848 -40.8848 -40.8845 -40.8845 -9.1743 -9.1743 -8.7188 -8.7187 -8.5627 -8.5627 -8.2697 -8.2693 -8.1810 -8.1808 -8.1210 -8.1205 -8.0268 -8.0267 -7.9949 -7.9946 -2.1276 -2.1262 -1.6566 -1.6560 -1.3736 -1.3720 -0.9918 -0.9901 -0.0674 -0.0585 0.0096 0.0097 0.1191 0.1232 0.3363 0.3380 0.5053 0.5120 0.8775 0.8921 1.0872 1.1114 1.1141 1.1192 1.3244 1.3457 1.6139 1.6222 1.6490 1.6637 1.7393 1.7481 1.9225 1.9241 1.9519 1.9535 2.1667 2.1708 2.2373 2.2419 2.3417 2.3482 2.4273 2.4316 2.6145 2.6189 2.7340 2.7354 6.9698 6.9707 7.3246 7.3287 7.4199 7.4224 7.6053 7.6054 7.9597 7.9651 8.0610 8.0619 8.3240 8.3272 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 0.0000 0.0000 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 0.2386-0.2619 ( 37640 PWs) bands (ev): -40.8852 -40.8852 -40.8851 -40.8851 -40.8847 -40.8847 -40.8846 -40.8846 -9.0865 -9.0864 -8.8760 -8.8760 -8.4484 -8.4482 -8.3146 -8.3143 -8.1874 -8.1871 -8.1388 -8.1386 -8.0171 -8.0167 -7.9999 -7.9994 -1.9903 -1.9889 -1.7823 -1.7807 -1.1235 -1.1213 -0.8929 -0.8889 -0.1700 -0.1681 0.0488 0.0575 0.2410 0.2490 0.3354 0.3462 0.5741 0.5829 0.7605 0.7679 0.9136 0.9322 1.0971 1.1014 1.2639 1.2713 1.3710 1.3818 1.5008 1.5117 1.6121 1.6177 1.7811 1.7929 1.9085 1.9185 2.1962 2.2141 2.2324 2.2482 2.3865 2.4049 2.5072 2.5167 2.5902 2.6006 2.7256 2.7281 7.1701 7.1742 7.6001 7.6019 7.6937 7.6970 7.8431 7.8481 8.1618 8.1686 8.3151 8.3188 8.4680 8.4703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7158 ev ! total energy = -248.55881185 Ry Harris-Foulkes estimate = -248.55881185 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -43.10113949 Ry hartree contribution = 44.20151213 Ry xc contribution = -66.23525372 Ry ewald contribution = -183.42393078 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file LiAlS2.save init_run : 16.47s CPU 10.21s WALL ( 1 calls) electrons : 341.75s CPU 231.90s WALL ( 1 calls) Called by init_run: wfcinit : 14.44s CPU 9.01s WALL ( 1 calls) potinit : 0.33s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 267.31s CPU 192.98s WALL ( 10 calls) sum_band : 66.22s CPU 34.32s WALL ( 10 calls) v_of_rho : 0.31s CPU 0.16s WALL ( 11 calls) v_h : 0.03s CPU 0.02s WALL ( 11 calls) v_xc : 0.28s CPU 0.14s WALL ( 11 calls) newd : 8.13s CPU 4.55s WALL ( 11 calls) mix_rho : 0.24s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.18s CPU 1.14s WALL ( 420 calls) cegterg : 240.80s CPU 179.38s WALL ( 200 calls) Called by sum_band: sum_band:bec : 9.31s CPU 4.73s WALL ( 200 calls) addusdens : 2.65s CPU 1.76s WALL ( 10 calls) Called by *egterg: h_psi : 193.32s CPU 131.23s WALL ( 862 calls) s_psi : 13.75s CPU 12.01s WALL ( 862 calls) g_psi : 0.19s CPU 0.21s WALL ( 642 calls) cdiaghg : 23.37s CPU 23.07s WALL ( 842 calls) cegterg:over : 7.60s CPU 7.59s WALL ( 642 calls) cegterg:upda : 6.13s CPU 5.89s WALL ( 642 calls) cegterg:last : 2.07s CPU 2.05s WALL ( 200 calls) cdiaghg:chol : 1.06s CPU 1.04s WALL ( 842 calls) cdiaghg:inve : 0.72s CPU 0.69s WALL ( 842 calls) cdiaghg:para : 1.62s CPU 1.71s WALL ( 1684 calls) Called by h_psi: h_psi:vloc : 164.75s CPU 107.92s WALL ( 862 calls) h_psi:vnl : 27.90s CPU 22.81s WALL ( 862 calls) add_vuspsi : 13.57s CPU 11.24s WALL ( 862 calls) General routines calbec : 24.24s CPU 16.63s WALL ( 1062 calls) fft : 0.90s CPU 0.45s WALL ( 205 calls) fftw : 199.37s CPU 124.62s WALL ( 237704 calls) Parallel routines fft_scatter : 120.39s CPU 82.98s WALL ( 237909 calls) PWSCF : 6m15.18s CPU 4m22.68s WALL This run was terminated on: 15:35: 8 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=