Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:24: 5 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 file B.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 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 97 97 26 5649 5649 814 Max 99 99 27 5651 5651 819 Sum 3501 3501 963 203375 203375 29439 bravais-lattice index = 14 lattice parameter (alat) = 8.3734 a.u. unit-cell volume = 1440.8951 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 8.373376 celldm(2)= 1.522907 celldm(3)= 1.611600 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 1.522907 0.000000 ) a(3) = ( 0.000000 0.000000 1.611600 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.656639 -0.000000 ) b(3) = ( 0.000000 0.000000 0.620501 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7614534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8058000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7614534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8058000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7614534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8058000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7614534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8058000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1551253), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3102507), wk = 0.0104167 k( 4) = ( 0.0000000 0.1641598 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1641598 0.1551253), wk = 0.0416667 k( 6) = ( 0.0000000 0.1641598 -0.3102507), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3283195 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3283195 0.1551253), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3283195 -0.3102507), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1551253), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3102507), wk = 0.0208333 k( 13) = ( 0.1666667 0.1641598 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1641598 0.1551253), wk = 0.0833333 k( 15) = ( 0.1666667 0.1641598 -0.3102507), wk = 0.0416667 k( 16) = ( 0.1666667 -0.3283195 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3283195 0.1551253), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3283195 -0.3102507), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1551253), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3102507), wk = 0.0208333 k( 22) = ( 0.3333333 0.1641598 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.1641598 0.1551253), wk = 0.0833333 k( 24) = ( 0.3333333 0.1641598 -0.3102507), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3283195 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3283195 0.1551253), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3283195 -0.3102507), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1551253), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3102507), wk = 0.0104167 k( 31) = ( -0.5000000 0.1641598 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1641598 0.1551253), wk = 0.0416667 k( 33) = ( -0.5000000 0.1641598 -0.3102507), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3283195 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3283195 0.1551253), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3283195 -0.3102507), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 25) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0416667 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 203375 G-vectors FFT dimensions: ( 60, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 1428, 48) NL pseudopotentials 1.57 Mb ( 714, 144) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5649) G-vector shells 0.02 Mb ( 2744) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.18 Mb ( 1428, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.21 Mb ( 144, 2, 48) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 39.98029, renormalised to 40.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 11.8 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 28.7 secs total energy = -102.89779346 Ry Harris-Foulkes estimate = -105.00197421 Ry estimated scf accuracy < 3.32227549 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 44.2 secs total energy = -103.65179010 Ry Harris-Foulkes estimate = -103.99547655 Ry estimated scf accuracy < 0.62253745 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 2.2 total cpu time spent up to now is 60.2 secs total energy = -103.77889101 Ry Harris-Foulkes estimate = -103.78182311 Ry estimated scf accuracy < 0.01148079 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 5.8 total cpu time spent up to now is 79.3 secs total energy = -103.78096899 Ry Harris-Foulkes estimate = -103.78105069 Ry estimated scf accuracy < 0.00034759 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-07, avg # of iterations = 3.6 total cpu time spent up to now is 95.9 secs total energy = -103.78103426 Ry Harris-Foulkes estimate = -103.78101745 Ry estimated scf accuracy < 0.00002310 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 111.8 secs total energy = -103.78103805 Ry Harris-Foulkes estimate = -103.78103871 Ry estimated scf accuracy < 0.00000312 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-09, avg # of iterations = 2.0 total cpu time spent up to now is 126.2 secs total energy = -103.78103836 Ry Harris-Foulkes estimate = -103.78103836 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 143.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25453 PWs) bands (ev): -46.0656 -46.0656 -46.0650 -46.0650 -46.0641 -46.0641 -46.0641 -46.0641 -10.0139 -10.0139 -9.4006 -9.4006 -9.2530 -9.2530 -8.9585 -8.9585 -5.0464 -5.0464 -4.6389 -4.6389 -4.3012 -4.3012 -4.1428 -4.1428 -4.0574 -4.0574 -3.8987 -3.8987 -3.6676 -3.6676 -3.5257 -3.5257 -3.4963 -3.4963 -3.3326 -3.3326 -3.3093 -3.3093 -3.2931 -3.2931 4.3042 4.3042 4.3449 4.3449 4.7926 4.7926 5.0039 5.0039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1551 ( 25474 PWs) bands (ev): -46.0655 -46.0655 -46.0651 -46.0651 -46.0641 -46.0641 -46.0641 -46.0641 -9.9463 -9.9463 -9.5400 -9.5400 -9.1742 -9.1742 -8.9908 -8.9908 -4.8581 -4.8581 -4.6793 -4.6793 -4.3569 -4.3569 -4.1674 -4.1674 -4.0075 -4.0075 -3.7390 -3.7390 -3.6785 -3.6785 -3.6775 -3.6775 -3.4821 -3.4821 -3.4213 -3.4213 -3.3245 -3.3245 -3.3184 -3.3184 4.4306 4.4306 4.4681 4.4681 4.7943 4.7943 5.0963 5.0964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3103 ( 25480 PWs) bands (ev): -46.0653 -46.0653 -46.0653 -46.0653 -46.0641 -46.0641 -46.0641 -46.0641 -9.7654 -9.7654 -9.7654 -9.7654 -9.0726 -9.0726 -9.0726 -9.0726 -4.6455 -4.6455 -4.6455 -4.6455 -4.3305 -4.3305 -4.3305 -4.3305 -3.8808 -3.8808 -3.8808 -3.8808 -3.6756 -3.6756 -3.6756 -3.6756 -3.4230 -3.4230 -3.4230 -3.4230 -3.4005 -3.4005 -3.4005 -3.4005 4.6448 4.6448 4.6448 4.6448 4.9637 4.9637 4.9637 4.9637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1642-0.0000 ( 25439 PWs) bands (ev): -46.0655 -46.0655 -46.0651 -46.0651 -46.0641 -46.0641 -46.0641 -46.0641 -9.9395 -9.9395 -9.5126 -9.5126 -9.2073 -9.2073 -8.9940 -8.9940 -5.0692 -5.0692 -4.5766 -4.5766 -4.3562 -4.3562 -4.0422 -4.0422 -3.9885 -3.9885 -3.7520 -3.7520 -3.6151 -3.6151 -3.6143 -3.6143 -3.4722 -3.4722 -3.4458 -3.4458 -3.4089 -3.4089 -3.3482 -3.3482 4.3898 4.3898 4.6011 4.6011 4.6614 4.6614 5.2444 5.2444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1642 0.1551 ( 25456 PWs) bands (ev): -46.0655 -46.0655 -46.0652 -46.0652 -46.0641 -46.0641 -46.0641 -46.0641 -9.8785 -9.8785 -9.5657 -9.5657 -9.2028 -9.2028 -9.0376 -9.0376 -4.8998 -4.8998 -4.5395 -4.5395 -4.3426 -4.3426 -4.1208 -4.1208 -3.9414 -3.9414 -3.7711 -3.7711 -3.6941 -3.6941 -3.5851 -3.5851 -3.5561 -3.5561 -3.4653 -3.4653 -3.3843 -3.3843 -3.3820 -3.3820 4.4605 4.4605 4.6496 4.6496 4.8035 4.8035 5.2332 5.2332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1642-0.3103 ( 25462 PWs) bands (ev): -46.0653 -46.0653 -46.0653 -46.0653 -46.0641 -46.0641 -46.0641 -46.0641 -9.7230 -9.7230 -9.7230 -9.7230 -9.1345 -9.1345 -9.1345 -9.1345 -4.5767 -4.5767 -4.5767 -4.5767 -4.3017 -4.3017 -4.3017 -4.3017 -3.8229 -3.8229 -3.8229 -3.8229 -3.7521 -3.7521 -3.7521 -3.7521 -3.4699 -3.4699 -3.4699 -3.4699 -3.4146 -3.4146 -3.4146 -3.4146 4.6514 4.6514 4.6514 4.6514 5.0517 5.0517 5.0517 5.0517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3283 0.0000 ( 25490 PWs) bands (ev): -46.0653 -46.0653 -46.0653 -46.0653 -46.0641 -46.0641 -46.0641 -46.0641 -9.7432 -9.7432 -9.7432 -9.7432 -9.0971 -9.0971 -9.0971 -9.0971 -4.9160 -4.9160 -4.9160 -4.9160 -3.8770 -3.8770 -3.8770 -3.8770 -3.8116 -3.8116 -3.8116 -3.8116 -3.7997 -3.7997 -3.7997 -3.7997 -3.4826 -3.4826 -3.4826 -3.4826 -3.4475 -3.4475 -3.4475 -3.4475 4.5407 4.5407 4.5407 4.5407 5.2807 5.2807 5.2807 5.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3283 0.1551 ( 25410 PWs) bands (ev): -46.0653 -46.0653 -46.0653 -46.0653 -46.0641 -46.0641 -46.0641 -46.0641 -9.7101 -9.7101 -9.7101 -9.7101 -9.1486 -9.1486 -9.1486 -9.1486 -4.7645 -4.7645 -4.7645 -4.7645 -4.0383 -4.0383 -4.0383 -4.0383 -3.7840 -3.7840 -3.7840 -3.7840 -3.7758 -3.7758 -3.7758 -3.7758 -3.5233 -3.5233 -3.5233 -3.5233 -3.4412 -3.4412 -3.4412 -3.4412 4.5732 4.5732 4.5732 4.5732 5.3433 5.3433 5.3433 5.3433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3283-0.3103 ( 25420 PWs) bands (ev): -46.0653 -46.0653 -46.0653 -46.0653 -46.0641 -46.0641 -46.0641 -46.0641 -9.6704 -9.6704 -9.6704 -9.6704 -9.2063 -9.2063 -9.2063 -9.2063 -4.4245 -4.4245 -4.4245 -4.4245 -4.3850 -4.3850 -4.3850 -4.3850 -3.7597 -3.7597 -3.7597 -3.7597 -3.7217 -3.7217 -3.7217 -3.7217 -3.5824 -3.5824 -3.5824 -3.5824 -3.4468 -3.4468 -3.4468 -3.4468 4.6785 4.6785 4.6785 4.6785 5.0033 5.0033 5.0033 5.0033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 25443 PWs) bands (ev): -46.0655 -46.0655 -46.0650 -46.0650 -46.0642 -46.0642 -46.0641 -46.0641 -9.9263 -9.9263 -9.3552 -9.3552 -9.2236 -9.2236 -8.9895 -8.9895 -4.9327 -4.9327 -4.6698 -4.6698 -4.2463 -4.2463 -4.2453 -4.2453 -4.1380 -4.1380 -3.9226 -3.9226 -3.8649 -3.8649 -3.8252 -3.8252 -3.5739 -3.5739 -3.3308 -3.3308 -3.3285 -3.3285 -3.2791 -3.2791 4.5190 4.5190 4.5259 4.5259 5.0899 5.0899 5.3409 5.4347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1551 ( 25451 PWs) bands (ev): -46.0654 -46.0654 -46.0650 -46.0650 -46.0642 -46.0642 -46.0641 -46.0641 -9.8624 -9.8624 -9.4829 -9.4829 -9.1567 -9.1567 -9.0134 -9.0134 -4.7677 -4.7677 -4.6505 -4.6505 -4.3359 -4.3359 -4.3318 -4.3318 -4.0852 -4.0852 -3.9988 -3.9988 -3.7722 -3.7722 -3.6957 -3.6957 -3.6071 -3.6071 -3.5347 -3.5347 -3.3062 -3.3062 -3.2606 -3.2606 4.5887 4.5887 4.6445 4.6445 5.0997 5.0997 5.2214 5.2214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3103 ( 25482 PWs) bands (ev): -46.0652 -46.0652 -46.0652 -46.0652 -46.0642 -46.0642 -46.0642 -46.0642 -9.6923 -9.6923 -9.6923 -9.6923 -9.0755 -9.0755 -9.0755 -9.0755 -4.5910 -4.5910 -4.5908 -4.5908 -4.3530 -4.3530 -4.3526 -4.3526 -4.1362 -4.1362 -4.1359 -4.1359 -3.6814 -3.6814 -3.6812 -3.6812 -3.5972 -3.5972 -3.5967 -3.5967 -3.3103 -3.3103 -3.3099 -3.3099 4.7310 4.7310 4.7311 4.7311 5.1256 5.1256 5.1259 5.1259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1642-0.0000 ( 25440 PWs) bands (ev): -46.0654 -46.0654 -46.0650 -46.0650 -46.0642 -46.0642 -46.0641 -46.0641 -9.8564 -9.8564 -9.4591 -9.4591 -9.1849 -9.1849 -9.0138 -9.0138 -4.9705 -4.9705 -4.5057 -4.5057 -4.4761 -4.4761 -4.2354 -4.2354 -4.0548 -4.0548 -3.9637 -3.9637 -3.8043 -3.8043 -3.7236 -3.7236 -3.5152 -3.5152 -3.4938 -3.4938 -3.3237 -3.3237 -3.2456 -3.2456 4.6158 4.6158 4.7936 4.7936 4.9395 4.9395 5.6017 5.6019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1642 0.1551 ( 25445 PWs) bands (ev): -46.0653 -46.0653 -46.0651 -46.0651 -46.0642 -46.0642 -46.0641 -46.0641 -9.7990 -9.7990 -9.5077 -9.5077 -9.1834 -9.1834 -9.0488 -9.0488 -4.8333 -4.8333 -4.5415 -4.5415 -4.4481 -4.4481 -4.1566 -4.1566 -4.0601 -4.0601 -4.0304 -4.0304 -3.8230 -3.8230 -3.7864 -3.7864 -3.5311 -3.5311 -3.4791 -3.4791 -3.3200 -3.3200 -3.2868 -3.2868 4.6969 4.6969 4.7167 4.7167 5.0905 5.0905 5.3316 5.3316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1642-0.3103 ( 25454 PWs) bands (ev): -46.0652 -46.0652 -46.0652 -46.0652 -46.0642 -46.0642 -46.0642 -46.0642 -9.6535 -9.6535 -9.6535 -9.6535 -9.1281 -9.1281 -9.1281 -9.1281 -4.6117 -4.6117 -4.6116 -4.6116 -4.3215 -4.3215 -4.3214 -4.3214 -4.0103 -4.0103 -4.0101 -4.0101 -3.8729 -3.8729 -3.8725 -3.8725 -3.4997 -3.4997 -3.4994 -3.4994 -3.3252 -3.3252 -3.3249 -3.3249 4.7310 4.7310 4.7311 4.7311 5.1971 5.1971 5.1972 5.1972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3283 0.0000 ( 25464 PWs) bands (ev): -46.0652 -46.0652 -46.0652 -46.0652 -46.0641 -46.0641 -46.0641 -46.0641 -9.6729 -9.6729 -9.6729 -9.6729 -9.0939 -9.0939 -9.0939 -9.0939 -4.8281 -4.8281 -4.8280 -4.8280 -4.3060 -4.3060 -4.3060 -4.3060 -3.8966 -3.8966 -3.8962 -3.8962 -3.7816 -3.7816 -3.7811 -3.7811 -3.5247 -3.5247 -3.5241 -3.5241 -3.2983 -3.2983 -3.2978 -3.2978 4.8240 4.8240 4.8241 4.8241 5.5134 5.5134 5.5134 5.5134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3283 0.1551 ( 25444 PWs) bands (ev): -46.0652 -46.0652 -46.0652 -46.0652 -46.0642 -46.0642 -46.0642 -46.0642 -9.6422 -9.6422 -9.6422 -9.6422 -9.1389 -9.1389 -9.1389 -9.1389 -4.7302 -4.7302 -4.7301 -4.7301 -4.2937 -4.2937 -4.2936 -4.2936 -3.9981 -3.9981 -3.9980 -3.9980 -3.7372 -3.7372 -3.7371 -3.7371 -3.5508 -3.5508 -3.5505 -3.5505 -3.3140 -3.3140 -3.3137 -3.3137 4.7909 4.7909 4.7910 4.7910 5.2861 5.2861 5.2862 5.2862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3283-0.3103 ( 25408 PWs) bands (ev): -46.0652 -46.0652 -46.0652 -46.0652 -46.0642 -46.0642 -46.0642 -46.0642 -9.6054 -9.6054 -9.6054 -9.6054 -9.1898 -9.1898 -9.1898 -9.1898 -4.5800 -4.5800 -4.5800 -4.5800 -4.3641 -4.3641 -4.3641 -4.3641 -4.0109 -4.0109 -4.0109 -4.0109 -3.7819 -3.7819 -3.7819 -3.7819 -3.5325 -3.5325 -3.5325 -3.5325 -3.3440 -3.3440 -3.3440 -3.3440 4.7540 4.7540 4.7540 4.7540 5.1434 5.1434 5.1434 5.1434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 25425 PWs) bands (ev): -46.0652 -46.0652 -46.0647 -46.0647 -46.0644 -46.0644 -46.0643 -46.0643 -9.6883 -9.6883 -9.2512 -9.2512 -9.1703 -9.1703 -9.1196 -9.1196 -4.7970 -4.7970 -4.6174 -4.6174 -4.3028 -4.3028 -4.3023 -4.3023 -4.2938 -4.2938 -4.2037 -4.2037 -3.9718 -3.9718 -3.9387 -3.9387 -3.8860 -3.8860 -3.5127 -3.5127 -3.4833 -3.4833 -3.2921 -3.2921 4.6883 4.6883 4.9925 4.9925 5.3605 5.3605 5.5589 5.5646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1551 ( 25428 PWs) bands (ev): -46.0651 -46.0651 -46.0648 -46.0648 -46.0644 -46.0644 -46.0643 -46.0643 -9.6365 -9.6365 -9.3420 -9.3420 -9.1416 -9.1416 -9.1195 -9.1195 -4.7514 -4.7514 -4.6113 -4.6113 -4.4206 -4.4206 -4.4109 -4.4109 -4.1828 -4.1828 -4.1249 -4.1249 -4.0438 -4.0438 -3.8527 -3.8527 -3.7928 -3.7928 -3.6158 -3.6158 -3.4838 -3.4838 -3.2818 -3.2818 4.8315 4.8315 4.9325 4.9325 5.1485 5.1485 5.6831 5.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3103 ( 25430 PWs) bands (ev): -46.0650 -46.0650 -46.0650 -46.0650 -46.0643 -46.0643 -46.0643 -46.0643 -9.5013 -9.5013 -9.5013 -9.5013 -9.1236 -9.1236 -9.1236 -9.1236 -4.6608 -4.6608 -4.6606 -4.6606 -4.4745 -4.4745 -4.4740 -4.4740 -4.1268 -4.1268 -4.1262 -4.1262 -3.8912 -3.8912 -3.8911 -3.8911 -3.7563 -3.7563 -3.7562 -3.7562 -3.3631 -3.3631 -3.3628 -3.3628 4.8189 4.8189 4.8190 4.8190 5.5437 5.5438 5.5442 5.5442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1642-0.0000 ( 25417 PWs) bands (ev): -46.0651 -46.0651 -46.0648 -46.0648 -46.0644 -46.0644 -46.0643 -46.0643 -9.6339 -9.6339 -9.3346 -9.3346 -9.1538 -9.1538 -9.1079 -9.1079 -4.8484 -4.8484 -4.6081 -4.6081 -4.5481 -4.5481 -4.3265 -4.3265 -4.2762 -4.2762 -4.1460 -4.1460 -4.1388 -4.1388 -3.8116 -3.8116 -3.7004 -3.7004 -3.5111 -3.5111 -3.3180 -3.3180 -3.2870 -3.2870 4.8601 4.8601 5.0751 5.0751 5.1959 5.1959 5.5821 5.5821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1642 0.1551 ( 25421 PWs) bands (ev): -46.0651 -46.0651 -46.0649 -46.0649 -46.0644 -46.0644 -46.0643 -46.0643 -9.5881 -9.5881 -9.3662 -9.3662 -9.1678 -9.1678 -9.1180 -9.1180 -4.8547 -4.8547 -4.7149 -4.7149 -4.5039 -4.5039 -4.3600 -4.3600 -4.2182 -4.2182 -4.1728 -4.1728 -3.9601 -3.9601 -3.8029 -3.8029 -3.6699 -3.6699 -3.5491 -3.5491 -3.3946 -3.3946 -3.2870 -3.2870 4.7523 4.7523 4.9852 4.9852 5.2580 5.2580 5.5487 5.5488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1642-0.3103 ( 25442 PWs) bands (ev): -46.0650 -46.0650 -46.0650 -46.0650 -46.0643 -46.0643 -46.0643 -46.0643 -9.4743 -9.4743 -9.4743 -9.4743 -9.1507 -9.1507 -9.1507 -9.1507 -4.8107 -4.8107 -4.8107 -4.8107 -4.4959 -4.4959 -4.4957 -4.4957 -4.0247 -4.0247 -4.0244 -4.0244 -3.9140 -3.9140 -3.9139 -3.9139 -3.6056 -3.6056 -3.6055 -3.6055 -3.3779 -3.3779 -3.3776 -3.3776 4.7562 4.7562 4.7562 4.7562 5.3964 5.3964 5.3966 5.3966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3283-0.0000 ( 25390 PWs) bands (ev): -46.0650 -46.0650 -46.0650 -46.0650 -46.0643 -46.0643 -46.0643 -46.0643 -9.4943 -9.4943 -9.4943 -9.4943 -9.1212 -9.1212 -9.1212 -9.1212 -4.7619 -4.7619 -4.7616 -4.7616 -4.5898 -4.5898 -4.5893 -4.5893 -4.1868 -4.1868 -4.1864 -4.1864 -3.9342 -3.9342 -3.9340 -3.9340 -3.4860 -3.4860 -3.4855 -3.4855 -3.2616 -3.2616 -3.2611 -3.2611 5.1703 5.1703 5.1705 5.1705 5.4615 5.4615 5.4617 5.4617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3283 0.1551 ( 25408 PWs) bands (ev): -46.0650 -46.0650 -46.0650 -46.0650 -46.0643 -46.0643 -46.0643 -46.0643 -9.4705 -9.4705 -9.4705 -9.4705 -9.1499 -9.1499 -9.1499 -9.1499 -4.8532 -4.8532 -4.8531 -4.8531 -4.5217 -4.5217 -4.5215 -4.5215 -4.1935 -4.1935 -4.1933 -4.1933 -3.7709 -3.7709 -3.7708 -3.7708 -3.5540 -3.5540 -3.5535 -3.5535 -3.3090 -3.3090 -3.3087 -3.3087 4.9206 4.9206 4.9207 4.9207 5.2679 5.2679 5.2680 5.2680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3283-0.3103 ( 25444 PWs) bands (ev): -46.0650 -46.0650 -46.0650 -46.0650 -46.0644 -46.0644 -46.0644 -46.0644 -9.4416 -9.4416 -9.4416 -9.4416 -9.1836 -9.1836 -9.1836 -9.1836 -4.8830 -4.8830 -4.8830 -4.8830 -4.5904 -4.5904 -4.5904 -4.5904 -4.0160 -4.0160 -4.0160 -4.0160 -3.7425 -3.7425 -3.7425 -3.7425 -3.5498 -3.5498 -3.5498 -3.5498 -3.4027 -3.4027 -3.4027 -3.4027 4.7822 4.7822 4.7822 4.7822 5.1174 5.1174 5.1174 5.1174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 25392 PWs) bands (ev): -46.0648 -46.0648 -46.0648 -46.0648 -46.0645 -46.0645 -46.0645 -46.0645 -9.3788 -9.3788 -9.3788 -9.3788 -9.1692 -9.1692 -9.1692 -9.1692 -4.6734 -4.6734 -4.6734 -4.6734 -4.4602 -4.4602 -4.4602 -4.4602 -4.2086 -4.2086 -4.2086 -4.2086 -3.9952 -3.9952 -3.9952 -3.9952 -3.8138 -3.8138 -3.8138 -3.8138 -3.4499 -3.4499 -3.4499 -3.4499 4.8628 4.8628 4.8628 4.8628 5.4818 5.4818 5.4818 5.4818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1551 ( 25396 PWs) bands (ev): -46.0647 -46.0647 -46.0647 -46.0647 -46.0645 -46.0645 -46.0645 -46.0645 -9.3492 -9.3492 -9.3492 -9.3492 -9.2011 -9.2011 -9.2011 -9.2011 -4.6720 -4.6720 -4.6720 -4.6720 -4.5855 -4.5855 -4.5855 -4.5855 -4.0243 -4.0243 -4.0243 -4.0243 -4.0160 -4.0160 -4.0160 -4.0160 -3.8119 -3.8119 -3.8119 -3.8119 -3.4732 -3.4732 -3.4732 -3.4732 5.0405 5.0405 5.0405 5.0405 5.2953 5.2953 5.2953 5.2953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3103 ( 25380 PWs) bands (ev): -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -9.2763 -9.2763 -9.2763 -9.2763 -9.2763 -9.2763 -9.2763 -9.2763 -4.6623 -4.6623 -4.6623 -4.6623 -4.6622 -4.6622 -4.6622 -4.6622 -4.0026 -4.0026 -4.0026 -4.0026 -4.0023 -4.0023 -4.0023 -4.0023 -3.6177 -3.6177 -3.6177 -3.6177 -3.6174 -3.6174 -3.6174 -3.6174 5.1755 5.1755 5.1755 5.1755 5.1755 5.1755 5.1755 5.1755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1642 0.0000 ( 25446 PWs) bands (ev): -46.0648 -46.0648 -46.0648 -46.0648 -46.0645 -46.0645 -46.0645 -46.0645 -9.3619 -9.3619 -9.3619 -9.3619 -9.1810 -9.1810 -9.1810 -9.1810 -4.8235 -4.8235 -4.8234 -4.8234 -4.4219 -4.4219 -4.4219 -4.4219 -4.2078 -4.2078 -4.2070 -4.2070 -4.1569 -4.1569 -4.1560 -4.1560 -3.5340 -3.5340 -3.5334 -3.5334 -3.4108 -3.4108 -3.4102 -3.4102 4.8585 4.8586 4.8586 4.8586 5.7517 5.7517 5.7517 5.7517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1642 0.1551 ( 25396 PWs) bands (ev): -46.0647 -46.0647 -46.0647 -46.0647 -46.0645 -46.0645 -46.0645 -46.0645 -9.3359 -9.3359 -9.3359 -9.3359 -9.2079 -9.2079 -9.2079 -9.2079 -4.8507 -4.8507 -4.8507 -4.8507 -4.6136 -4.6136 -4.6135 -4.6135 -4.0844 -4.0844 -4.0842 -4.0842 -3.9166 -3.9166 -3.9165 -3.9165 -3.6249 -3.6249 -3.6244 -3.6244 -3.4444 -3.4444 -3.4440 -3.4440 4.8413 4.8413 4.8413 4.8413 5.4862 5.4862 5.4864 5.4864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1642-0.3103 ( 25432 PWs) bands (ev): -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -9.2723 -9.2723 -9.2723 -9.2723 -9.2723 -9.2723 -9.2723 -9.2723 -4.8025 -4.8025 -4.8025 -4.8025 -4.8025 -4.8025 -4.8024 -4.8024 -3.8432 -3.8432 -3.8430 -3.8430 -3.8429 -3.8429 -3.8426 -3.8426 -3.6122 -3.6122 -3.6119 -3.6119 -3.6118 -3.6118 -3.6117 -3.6117 5.0072 5.0072 5.0072 5.0072 5.0073 5.0073 5.0074 5.0074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3283 0.0000 ( 25352 PWs) bands (ev): -46.0648 -46.0648 -46.0648 -46.0648 -46.0645 -46.0645 -46.0645 -46.0645 -9.3420 -9.3420 -9.3420 -9.3420 -9.1958 -9.1958 -9.1958 -9.1958 -4.9138 -4.9138 -4.9138 -4.9138 -4.5046 -4.5046 -4.5046 -4.5046 -4.1776 -4.1776 -4.1776 -4.1776 -4.1653 -4.1653 -4.1653 -4.1653 -3.3889 -3.3889 -3.3889 -3.3889 -3.3546 -3.3546 -3.3546 -3.3546 5.0214 5.0214 5.0214 5.0214 5.5232 5.5232 5.5232 5.5232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3283 0.1551 ( 25444 PWs) bands (ev): -46.0647 -46.0647 -46.0647 -46.0647 -46.0645 -46.0645 -46.0645 -46.0645 -9.3204 -9.3204 -9.3204 -9.3204 -9.2169 -9.2169 -9.2169 -9.2169 -4.9491 -4.9491 -4.9491 -4.9491 -4.7068 -4.7068 -4.7068 -4.7068 -4.0016 -4.0016 -4.0016 -4.0016 -3.9435 -3.9435 -3.9435 -3.9435 -3.4531 -3.4531 -3.4531 -3.4531 -3.4302 -3.4302 -3.4302 -3.4302 4.8585 4.8585 4.8585 4.8585 5.3031 5.3031 5.3031 5.3031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3283-0.3103 ( 25408 PWs) bands (ev): -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -46.0646 -9.2683 -9.2683 -9.2683 -9.2683 -9.2683 -9.2683 -9.2683 -9.2683 -4.9064 -4.9064 -4.9064 -4.9064 -4.9064 -4.9064 -4.9064 -4.9064 -3.7276 -3.7276 -3.7276 -3.7276 -3.7273 -3.7273 -3.7273 -3.7273 -3.5982 -3.5982 -3.5982 -3.5982 -3.5980 -3.5980 -3.5980 -3.5980 4.9134 4.9134 4.9134 4.9134 4.9134 4.9134 4.9134 4.9134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.7050 ev ! total energy = -103.78103837 Ry Harris-Foulkes estimate = -103.78103838 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.87087584 Ry hartree contribution = 35.38344310 Ry xc contribution = -38.78839598 Ry ewald contribution = -36.50520966 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiBH4.save init_run : 20.68s CPU 11.10s WALL ( 1 calls) electrons : 230.46s CPU 131.80s WALL ( 1 calls) Called by init_run: wfcinit : 19.74s CPU 10.51s WALL ( 1 calls) potinit : 0.39s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 192.01s CPU 111.84s WALL ( 8 calls) sum_band : 37.38s CPU 19.34s WALL ( 8 calls) v_of_rho : 0.21s CPU 0.12s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.20s CPU 0.11s WALL ( 9 calls) newd : 0.60s CPU 0.35s WALL ( 9 calls) mix_rho : 0.20s CPU 0.11s WALL ( 8 calls) Called by c_bands: init_us_2 : 1.32s CPU 0.72s WALL ( 612 calls) cegterg : 185.17s CPU 108.25s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.36s WALL ( 288 calls) addusdens : 0.43s CPU 0.28s WALL ( 8 calls) Called by *egterg: h_psi : 159.21s CPU 90.03s WALL ( 1161 calls) s_psi : 6.86s CPU 3.87s WALL ( 1161 calls) g_psi : 0.41s CPU 0.23s WALL ( 837 calls) cdiaghg : 10.58s CPU 7.56s WALL ( 1125 calls) cegterg:over : 6.70s CPU 4.61s WALL ( 837 calls) cegterg:upda : 8.19s CPU 4.83s WALL ( 837 calls) cegterg:last : 1.49s CPU 1.33s WALL ( 288 calls) cdiaghg:chol : 0.64s CPU 0.46s WALL ( 1125 calls) cdiaghg:inve : 0.32s CPU 0.25s WALL ( 1125 calls) cdiaghg:para : 0.52s CPU 0.41s WALL ( 2250 calls) Called by h_psi: h_psi:vloc : 143.28s CPU 80.81s WALL ( 1161 calls) h_psi:vnl : 15.07s CPU 8.73s WALL ( 1161 calls) add_vuspsi : 7.11s CPU 4.03s WALL ( 1161 calls) General routines calbec : 10.93s CPU 6.23s WALL ( 1449 calls) fft : 0.32s CPU 0.18s WALL ( 167 calls) fftw : 164.92s CPU 91.55s WALL ( 196344 calls) Parallel routines fft_scatter : 52.66s CPU 30.11s WALL ( 196511 calls) PWSCF : 4m18.42s CPU 2m33.03s WALL This run was terminated on: 0:26:38 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=