Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:59:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 36 10 3034 3034 432 Max 37 37 12 3047 3047 446 Sum 2601 2601 725 218797 218797 31695 bravais-lattice index = 14 lattice parameter (alat) = 8.9239 a.u. unit-cell volume = 1549.7318 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 8.923853 celldm(2)= 1.000000 celldm(3)= 2.180717 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.180717 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.458565 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) (note: 8 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 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 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 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 [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] 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 [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1528549), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1528549), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1528549), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.2500000 0.1528549), wk = 0.0833333 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1528549), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1528549), wk = 0.0416667 k( 13) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( -0.2500000 0.2500000 -0.1528549), 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 = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 13) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0833333 Dense grid: 218797 G-vectors FFT dimensions: ( 60, 60, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 774, 106) NL pseudopotentials 1.80 Mb ( 387, 304) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3042) G-vector shells 0.01 Mb ( 1539) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.01 Mb ( 774, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.98 Mb ( 304, 2, 106) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 87.98153, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 63.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 19.4 secs total energy = -454.49224688 Ry Harris-Foulkes estimate = -457.87510753 Ry estimated scf accuracy < 4.39436244 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.1 total cpu time spent up to now is 34.5 secs total energy = -454.88043214 Ry Harris-Foulkes estimate = -459.07907094 Ry estimated scf accuracy < 9.82989166 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.6 total cpu time spent up to now is 46.2 secs total energy = -456.56199990 Ry Harris-Foulkes estimate = -456.58617567 Ry estimated scf accuracy < 0.06445062 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-05, avg # of iterations = 6.2 total cpu time spent up to now is 64.8 secs total energy = -456.82262269 Ry Harris-Foulkes estimate = -456.85570758 Ry estimated scf accuracy < 0.10045144 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 73.0 secs total energy = -456.81933336 Ry Harris-Foulkes estimate = -456.82775326 Ry estimated scf accuracy < 0.02365577 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 3.1 total cpu time spent up to now is 85.0 secs total energy = -456.83018427 Ry Harris-Foulkes estimate = -456.83070402 Ry estimated scf accuracy < 0.00191956 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 3.5 total cpu time spent up to now is 94.9 secs total energy = -456.82999348 Ry Harris-Foulkes estimate = -456.83033845 Ry estimated scf accuracy < 0.00076557 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-07, avg # of iterations = 3.1 total cpu time spent up to now is 107.7 secs total energy = -456.83029356 Ry Harris-Foulkes estimate = -456.83032303 Ry estimated scf accuracy < 0.00006136 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-08, avg # of iterations = 3.6 total cpu time spent up to now is 118.6 secs total energy = -456.83029729 Ry Harris-Foulkes estimate = -456.83030263 Ry estimated scf accuracy < 0.00000884 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 3.9 total cpu time spent up to now is 132.6 secs total energy = -456.83030522 Ry Harris-Foulkes estimate = -456.83031009 Ry estimated scf accuracy < 0.00001381 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 1.0 total cpu time spent up to now is 140.7 secs total energy = -456.83030407 Ry Harris-Foulkes estimate = -456.83030585 Ry estimated scf accuracy < 0.00000372 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-09, avg # of iterations = 3.3 total cpu time spent up to now is 153.7 secs total energy = -456.83030623 Ry Harris-Foulkes estimate = -456.83030660 Ry estimated scf accuracy < 0.00000110 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 161.9 secs total energy = -456.83030615 Ry Harris-Foulkes estimate = -456.83030628 Ry estimated scf accuracy < 0.00000032 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 173.9 secs total energy = -456.83030630 Ry Harris-Foulkes estimate = -456.83030631 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 3.4 total cpu time spent up to now is 184.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27463 PWs) bands (ev): -40.6823 -40.6823 -40.6823 -40.6823 -40.6739 -40.6739 -40.6739 -40.6739 -19.9508 -19.9508 -19.8690 -19.8690 -19.8156 -19.8156 -19.7343 -19.7343 -16.6575 -16.6575 -16.6574 -16.6574 -16.5579 -16.5579 -16.5578 -16.5578 -10.4008 -10.4008 -10.2517 -10.2517 -10.1562 -10.1562 -10.0230 -10.0230 -4.6155 -4.6155 -4.5412 -4.5412 -4.5326 -4.5326 -4.5258 -4.5258 -4.5145 -4.5145 -4.2986 -4.2986 -3.4912 -3.4912 -3.4345 -3.4345 -3.4161 -3.4161 -3.2009 -3.2009 -3.1576 -3.1576 -3.1411 -3.1411 -0.6609 -0.6609 -0.4761 -0.4761 -0.4038 -0.4038 -0.3614 -0.3614 -0.3484 -0.3484 -0.2001 -0.2001 0.1651 0.1651 0.1792 0.1792 0.1810 0.1810 0.5387 0.5387 0.7990 0.7990 0.8006 0.8006 2.2005 2.2005 2.2061 2.2061 2.9249 2.9249 2.9315 2.9315 5.5668 5.5668 5.8019 5.8019 6.7354 6.7354 6.8195 6.8195 6.8216 6.8216 6.8798 6.8798 6.8860 6.8860 6.9118 6.9118 8.5037 8.5037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1529 ( 27375 PWs) bands (ev): -40.6823 -40.6823 -40.6822 -40.6822 -40.6738 -40.6738 -40.6738 -40.6738 -19.9372 -19.9372 -19.9012 -19.9012 -19.7835 -19.7835 -19.7478 -19.7478 -16.6575 -16.6575 -16.6574 -16.6574 -16.5579 -16.5579 -16.5578 -16.5578 -10.3756 -10.3756 -10.3097 -10.3097 -10.1021 -10.1021 -10.0441 -10.0441 -4.5624 -4.5624 -4.5328 -4.5328 -4.5286 -4.5286 -4.5275 -4.5275 -4.5165 -4.5165 -4.3948 -4.3948 -3.4310 -3.4310 -3.4199 -3.4199 -3.3901 -3.3901 -3.2436 -3.2436 -3.1620 -3.1620 -3.1616 -3.1616 -0.6331 -0.6331 -0.5568 -0.5568 -0.3653 -0.3653 -0.3608 -0.3608 -0.3184 -0.3184 -0.2326 -0.2326 0.1864 0.1864 0.1875 0.1875 0.2661 0.2661 0.4507 0.4507 0.7886 0.7886 0.7895 0.7895 2.2097 2.2097 2.2126 2.2126 2.9239 2.9239 2.9272 2.9272 5.6181 5.6181 5.7356 5.7356 6.7772 6.7772 6.7986 6.7986 6.8118 6.8118 6.8784 6.8784 6.8969 6.8969 6.8989 6.8989 8.6145 8.6147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 27391 PWs) bands (ev): -40.6810 -40.6810 -40.6810 -40.6810 -40.6751 -40.6751 -40.6751 -40.6751 -19.9158 -19.9158 -19.8558 -19.8558 -19.8179 -19.8179 -19.7623 -19.7623 -16.6510 -16.6510 -16.6488 -16.6488 -16.5809 -16.5809 -16.5775 -16.5775 -10.3572 -10.3572 -10.2396 -10.2396 -10.1713 -10.1713 -10.0895 -10.0895 -4.5760 -4.5760 -4.5638 -4.5638 -4.5451 -4.5451 -4.5040 -4.5040 -4.3633 -4.3633 -4.1780 -4.1780 -3.7386 -3.7386 -3.5041 -3.5041 -3.3976 -3.3976 -3.3500 -3.3500 -3.3037 -3.3037 -3.2618 -3.2618 -0.4835 -0.4835 -0.4009 -0.4009 -0.3594 -0.3594 -0.2859 -0.2859 -0.2552 -0.2552 -0.1500 -0.1500 0.0434 0.0434 0.3350 0.3350 0.3690 0.3690 0.3716 0.3716 0.7312 0.7312 0.7726 0.7726 2.2641 2.2641 2.2794 2.2794 2.7947 2.7947 2.8350 2.8350 5.9950 5.9950 6.0788 6.0788 6.5161 6.5161 6.7499 6.7499 6.8199 6.8199 6.8466 6.8466 6.9179 6.9179 7.1480 7.1480 8.9072 8.9072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.1529 ( 27370 PWs) bands (ev): -40.6810 -40.6810 -40.6810 -40.6810 -40.6751 -40.6751 -40.6750 -40.6750 -19.9057 -19.9057 -19.8792 -19.8792 -19.7956 -19.7956 -19.7713 -19.7713 -16.6505 -16.6505 -16.6494 -16.6494 -16.5800 -16.5800 -16.5784 -16.5784 -10.3364 -10.3364 -10.2837 -10.2837 -10.1361 -10.1361 -10.1013 -10.1013 -4.5848 -4.5848 -4.5670 -4.5670 -4.5380 -4.5380 -4.5128 -4.5128 -4.3148 -4.3148 -4.2235 -4.2235 -3.6685 -3.6685 -3.5264 -3.5264 -3.4697 -3.4697 -3.4092 -3.4092 -3.2501 -3.2501 -3.2206 -3.2206 -0.4667 -0.4667 -0.4281 -0.4281 -0.3411 -0.3411 -0.3062 -0.3062 -0.2281 -0.2281 -0.1783 -0.1783 0.1045 0.1045 0.2326 0.2326 0.3929 0.3929 0.4120 0.4120 0.7331 0.7331 0.7548 0.7548 2.2753 2.2753 2.2835 2.2835 2.8004 2.8004 2.8209 2.8209 5.9989 5.9989 6.0388 6.0388 6.5927 6.5927 6.7286 6.7286 6.7776 6.7776 6.8419 6.8419 6.9803 6.9803 7.0987 7.0987 9.0252 9.0252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 27332 PWs) bands (ev): -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -19.8355 -19.8355 -19.8355 -19.8355 -19.8314 -19.8314 -19.8314 -19.8314 -16.6242 -16.6242 -16.6242 -16.6242 -16.6187 -16.6187 -16.6187 -16.6187 -10.2349 -10.2349 -10.2349 -10.2349 -10.2070 -10.2070 -10.2070 -10.2070 -4.5683 -4.5683 -4.5683 -4.5683 -4.4798 -4.4798 -4.4798 -4.4798 -4.0328 -4.0328 -4.0328 -4.0328 -3.9102 -3.9102 -3.9102 -3.9102 -3.5165 -3.5165 -3.5165 -3.5165 -3.3357 -3.3357 -3.3357 -3.3357 -0.3081 -0.3081 -0.3081 -0.3081 -0.2779 -0.2779 -0.2779 -0.2779 -0.0226 -0.0226 -0.0226 -0.0226 0.0321 0.0321 0.0321 0.0321 0.5620 0.5620 0.5620 0.5620 0.5802 0.5802 0.5802 0.5802 2.4913 2.4913 2.4913 2.4913 2.5567 2.5567 2.5567 2.5567 6.4585 6.4585 6.4585 6.4585 6.6888 6.6888 6.6888 6.6888 6.8435 6.8435 6.8435 6.8435 6.8955 6.8955 6.8955 6.8955 10.0085 10.0085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1529 ( 27332 PWs) bands (ev): -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -19.8345 -19.8345 -19.8345 -19.8345 -19.8324 -19.8324 -19.8324 -19.8324 -16.6229 -16.6229 -16.6229 -16.6229 -16.6201 -16.6201 -16.6201 -16.6201 -10.2279 -10.2279 -10.2279 -10.2279 -10.2140 -10.2140 -10.2140 -10.2140 -4.5486 -4.5486 -4.5486 -4.5486 -4.5040 -4.5040 -4.5040 -4.5040 -4.0068 -4.0068 -4.0068 -4.0068 -3.9429 -3.9429 -3.9429 -3.9429 -3.4656 -3.4656 -3.4656 -3.4656 -3.3756 -3.3756 -3.3756 -3.3756 -0.3017 -0.3017 -0.3017 -0.3017 -0.2863 -0.2863 -0.2863 -0.2863 -0.0080 -0.0080 -0.0080 -0.0080 0.0195 0.0195 0.0195 0.0195 0.5663 0.5663 0.5663 0.5663 0.5756 0.5756 0.5756 0.5756 2.5080 2.5080 2.5080 2.5080 2.5409 2.5409 2.5409 2.5409 6.5102 6.5102 6.5102 6.5102 6.6244 6.6244 6.6244 6.6244 6.8567 6.8567 6.8567 6.8567 6.8877 6.8877 6.8877 6.8877 10.0989 10.0990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 27376 PWs) bands (ev): -40.6801 -40.6801 -40.6801 -40.6801 -40.6759 -40.6759 -40.6759 -40.6759 -19.8974 -19.8974 -19.8370 -19.8370 -19.8274 -19.8274 -19.7712 -19.7712 -16.6720 -16.6720 -16.6241 -16.6241 -16.6187 -16.6187 -16.5662 -16.5662 -10.3787 -10.3787 -10.2863 -10.2863 -10.1407 -10.1407 -10.0930 -10.0930 -4.6115 -4.6115 -4.5408 -4.5408 -4.5036 -4.5036 -4.4827 -4.4827 -4.3750 -4.3750 -4.0000 -4.0000 -3.8948 -3.8948 -3.6825 -3.6825 -3.4945 -3.4945 -3.3938 -3.3938 -3.3457 -3.3457 -3.2315 -3.2315 -0.3371 -0.3371 -0.2606 -0.2606 -0.2513 -0.2513 -0.2364 -0.2364 -0.2274 -0.2274 -0.1180 -0.1180 0.0816 0.0816 0.1800 0.1800 0.2756 0.2756 0.5303 0.5303 0.5695 0.5695 0.8693 0.8693 2.2928 2.2928 2.3669 2.3669 2.6577 2.6577 2.8062 2.8062 6.0531 6.0531 6.4652 6.4652 6.5042 6.5042 6.6506 6.6506 6.8667 6.8667 6.9444 6.9444 7.0479 7.0479 7.0802 7.0802 9.2702 9.2702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.1529 ( 27367 PWs) bands (ev): -40.6801 -40.6801 -40.6801 -40.6801 -40.6759 -40.6759 -40.6759 -40.6759 -19.8945 -19.8945 -19.8496 -19.8496 -19.8167 -19.8167 -19.7722 -19.7722 -16.6720 -16.6720 -16.6241 -16.6241 -16.6187 -16.6187 -16.5662 -16.5662 -10.3852 -10.3852 -10.2576 -10.2576 -10.1830 -10.1830 -10.0730 -10.0730 -4.6226 -4.6226 -4.5276 -4.5276 -4.5171 -4.5171 -4.4971 -4.4971 -4.3402 -4.3402 -4.0032 -4.0032 -3.8944 -3.8944 -3.6817 -3.6817 -3.4875 -3.4875 -3.4038 -3.4038 -3.3506 -3.3506 -3.2322 -3.2322 -0.3363 -0.3363 -0.2924 -0.2924 -0.2487 -0.2487 -0.2255 -0.2255 -0.1841 -0.1841 -0.1241 -0.1241 0.0466 0.0466 0.2059 0.2059 0.2785 0.2785 0.5234 0.5234 0.5652 0.5652 0.8675 0.8675 2.2920 2.2920 2.3707 2.3707 2.6550 2.6550 2.8070 2.8070 5.9999 5.9999 6.4940 6.4940 6.5574 6.5574 6.6455 6.6455 6.8869 6.8869 6.9359 6.9359 7.0364 7.0364 7.0529 7.0529 9.3535 9.3535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 27310 PWs) bands (ev): -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -19.8580 -19.8580 -19.8580 -19.8580 -19.7991 -19.7991 -19.7991 -19.7991 -16.6655 -16.6655 -16.6654 -16.6654 -16.5865 -16.5865 -16.5865 -16.5865 -10.3621 -10.3621 -10.3618 -10.3618 -10.1080 -10.1080 -10.1077 -10.1077 -4.5403 -4.5403 -4.5374 -4.5374 -4.4686 -4.4686 -4.4666 -4.4666 -4.2856 -4.2856 -4.2799 -4.2799 -3.7695 -3.7695 -3.7500 -3.7500 -3.5386 -3.5386 -3.5185 -3.5185 -3.3326 -3.3326 -3.3268 -3.3268 -0.2024 -0.2024 -0.2009 -0.2009 -0.1757 -0.1757 -0.1751 -0.1751 -0.0600 -0.0600 -0.0577 -0.0577 0.0450 0.0450 0.0484 0.0484 0.3551 0.3551 0.3618 0.3618 0.7532 0.7532 0.7542 0.7542 2.4275 2.4275 2.4309 2.4309 2.6101 2.6101 2.6129 2.6129 6.4415 6.4415 6.4437 6.4437 6.5787 6.5787 6.5860 6.5860 6.9409 6.9409 6.9454 6.9454 7.0979 7.0979 7.0992 7.0992 10.2835 10.2859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.1529 ( 27366 PWs) bands (ev): -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -40.6780 -19.8580 -19.8580 -19.8579 -19.8579 -19.7992 -19.7992 -19.7991 -19.7991 -16.6655 -16.6655 -16.6654 -16.6654 -16.5866 -16.5866 -16.5865 -16.5865 -10.3612 -10.3612 -10.3610 -10.3610 -10.1089 -10.1089 -10.1087 -10.1087 -4.5248 -4.5248 -4.5216 -4.5216 -4.4890 -4.4890 -4.4860 -4.4860 -4.2801 -4.2801 -4.2775 -4.2775 -3.7301 -3.7301 -3.7146 -3.7146 -3.6026 -3.6026 -3.5879 -3.5879 -3.2997 -3.2997 -3.2980 -3.2980 -0.2654 -0.2654 -0.2648 -0.2648 -0.1063 -0.1063 -0.1059 -0.1059 -0.0677 -0.0677 -0.0669 -0.0669 0.0689 0.0689 0.0716 0.0716 0.3301 0.3301 0.3341 0.3341 0.7568 0.7568 0.7573 0.7573 2.4321 2.4321 2.4339 2.4339 2.6068 2.6068 2.6082 2.6082 6.4109 6.4109 6.4113 6.4113 6.6397 6.6397 6.6430 6.6430 6.9181 6.9181 6.9206 6.9206 7.0970 7.0970 7.0976 7.0976 10.2648 10.2668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 27368 PWs) bands (ev): -40.6780 -40.6780 -40.6780 -40.6780 -40.6779 -40.6779 -40.6779 -40.6779 -19.8654 -19.8654 -19.8654 -19.8654 -19.7819 -19.7819 -19.7819 -19.7819 -16.6865 -16.6865 -16.6865 -16.6865 -16.5746 -16.5746 -16.5746 -16.5746 -10.4270 -10.4270 -10.4269 -10.4269 -10.0706 -10.0706 -10.0706 -10.0706 -4.5572 -4.5572 -4.5572 -4.5572 -4.4475 -4.4475 -4.4474 -4.4474 -4.3271 -4.3271 -4.3271 -4.3271 -3.8811 -3.8811 -3.8811 -3.8811 -3.4534 -3.4534 -3.4534 -3.4534 -3.2992 -3.2992 -3.2992 -3.2992 -0.2612 -0.2612 -0.2612 -0.2612 0.0326 0.0326 0.0326 0.0326 0.0785 0.0785 0.0785 0.0785 0.0967 0.0967 0.0968 0.0968 0.1148 0.1148 0.1148 0.1148 0.8143 0.8143 0.8144 0.8144 2.3752 2.3752 2.3752 2.3752 2.6628 2.6628 2.6628 2.6628 6.3827 6.3827 6.3827 6.3827 6.5349 6.5349 6.5349 6.5349 7.0967 7.0967 7.0967 7.0967 7.2168 7.2168 7.2168 7.2168 10.3266 10.3266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.1529 ( 27352 PWs) bands (ev): -40.6780 -40.6780 -40.6780 -40.6780 -40.6779 -40.6779 -40.6779 -40.6779 -19.8654 -19.8654 -19.8654 -19.8654 -19.7819 -19.7819 -19.7819 -19.7819 -16.6865 -16.6865 -16.6865 -16.6865 -16.5746 -16.5746 -16.5746 -16.5746 -10.4260 -10.4260 -10.4260 -10.4260 -10.0717 -10.0717 -10.0717 -10.0717 -4.5329 -4.5329 -4.5329 -4.5329 -4.4760 -4.4760 -4.4760 -4.4760 -4.3239 -4.3239 -4.3239 -4.3239 -3.8779 -3.8779 -3.8779 -3.8779 -3.4569 -3.4569 -3.4569 -3.4569 -3.2988 -3.2988 -3.2987 -3.2987 -0.2400 -0.2400 -0.2400 -0.2400 0.0327 0.0327 0.0327 0.0327 0.0762 0.0762 0.0762 0.0762 0.0926 0.0926 0.0927 0.0927 0.0986 0.0986 0.0986 0.0986 0.8150 0.8150 0.8150 0.8150 2.3823 2.3823 2.3823 2.3823 2.6543 2.6543 2.6543 2.6543 6.3967 6.3967 6.3967 6.3967 6.5365 6.5365 6.5365 6.5365 7.0859 7.0859 7.0859 7.0859 7.2170 7.2170 7.2170 7.2170 10.3662 10.3662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.0000 ( 27376 PWs) bands (ev): -40.6801 -40.6801 -40.6801 -40.6801 -40.6759 -40.6759 -40.6759 -40.6759 -19.8974 -19.8974 -19.8370 -19.8370 -19.8274 -19.8274 -19.7712 -19.7712 -16.6720 -16.6720 -16.6241 -16.6241 -16.6187 -16.6187 -16.5662 -16.5662 -10.3787 -10.3787 -10.2863 -10.2863 -10.1407 -10.1407 -10.0930 -10.0930 -4.6115 -4.6115 -4.5408 -4.5408 -4.5036 -4.5036 -4.4827 -4.4827 -4.3750 -4.3750 -4.0000 -4.0000 -3.8948 -3.8948 -3.6825 -3.6825 -3.4945 -3.4945 -3.3938 -3.3938 -3.3457 -3.3457 -3.2315 -3.2315 -0.3372 -0.3372 -0.2606 -0.2606 -0.2513 -0.2513 -0.2364 -0.2364 -0.2274 -0.2274 -0.1180 -0.1180 0.0816 0.0816 0.1800 0.1800 0.2756 0.2756 0.5303 0.5303 0.5695 0.5695 0.8693 0.8693 2.2928 2.2928 2.3669 2.3669 2.6577 2.6577 2.8062 2.8062 6.0531 6.0531 6.4652 6.4652 6.5042 6.5042 6.6506 6.6506 6.8667 6.8667 6.9444 6.9444 7.0479 7.0479 7.0802 7.0802 9.2701 9.2701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.1529 ( 27367 PWs) bands (ev): -40.6801 -40.6801 -40.6801 -40.6801 -40.6759 -40.6759 -40.6759 -40.6759 -19.8945 -19.8945 -19.8495 -19.8495 -19.8167 -19.8167 -19.7722 -19.7722 -16.6720 -16.6720 -16.6241 -16.6241 -16.6187 -16.6187 -16.5662 -16.5662 -10.3852 -10.3852 -10.2576 -10.2576 -10.1830 -10.1830 -10.0730 -10.0730 -4.6226 -4.6226 -4.5276 -4.5276 -4.5171 -4.5171 -4.4971 -4.4971 -4.3402 -4.3402 -4.0032 -4.0032 -3.8944 -3.8944 -3.6817 -3.6817 -3.4875 -3.4875 -3.4038 -3.4038 -3.3506 -3.3506 -3.2322 -3.2322 -0.3363 -0.3363 -0.2924 -0.2924 -0.2487 -0.2487 -0.2254 -0.2254 -0.1841 -0.1841 -0.1241 -0.1241 0.0467 0.0467 0.2059 0.2059 0.2785 0.2785 0.5234 0.5234 0.5652 0.5652 0.8674 0.8674 2.2920 2.2920 2.3707 2.3707 2.6550 2.6550 2.8070 2.8070 6.0000 6.0000 6.4940 6.4940 6.5574 6.5574 6.6456 6.6456 6.8869 6.8869 6.9359 6.9359 7.0364 7.0364 7.0529 7.0529 9.3532 9.3532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0056 ev ! total energy = -456.83030630 Ry Harris-Foulkes estimate = -456.83030631 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -223.69175948 Ry hartree contribution = 145.85622287 Ry xc contribution = -117.75882955 Ry ewald contribution = -261.23594014 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file LiClO2.save init_run : 5.35s CPU 5.51s WALL ( 1 calls) electrons : 175.38s CPU 176.79s WALL ( 1 calls) Called by init_run: wfcinit : 3.77s CPU 3.83s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 152.51s CPU 153.68s WALL ( 15 calls) sum_band : 21.30s CPU 21.46s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.11s WALL ( 16 calls) newd : 1.36s CPU 1.39s WALL ( 16 calls) mix_rho : 0.12s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.50s WALL ( 434 calls) cegterg : 147.25s CPU 148.29s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.34s WALL ( 210 calls) addusdens : 0.86s CPU 0.88s WALL ( 15 calls) Called by *egterg: h_psi : 96.64s CPU 97.75s WALL ( 903 calls) s_psi : 6.90s CPU 6.86s WALL ( 903 calls) g_psi : 0.18s CPU 0.19s WALL ( 679 calls) cdiaghg : 24.96s CPU 25.09s WALL ( 889 calls) cegterg:over : 7.33s CPU 7.34s WALL ( 679 calls) cegterg:upda : 6.08s CPU 6.05s WALL ( 679 calls) cegterg:last : 2.13s CPU 2.10s WALL ( 212 calls) cdiaghg:chol : 0.98s CPU 1.02s WALL ( 889 calls) cdiaghg:inve : 0.70s CPU 0.73s WALL ( 889 calls) cdiaghg:para : 1.66s CPU 1.68s WALL ( 1778 calls) Called by h_psi: h_psi:vloc : 82.68s CPU 83.73s WALL ( 903 calls) h_psi:vnl : 13.65s CPU 13.68s WALL ( 903 calls) add_vuspsi : 6.48s CPU 6.49s WALL ( 903 calls) General routines calbec : 9.76s CPU 9.79s WALL ( 1113 calls) fft : 0.22s CPU 0.23s WALL ( 300 calls) fftw : 95.22s CPU 96.37s WALL ( 291912 calls) Parallel routines fft_scatter : 59.17s CPU 59.34s WALL ( 292212 calls) PWSCF : 3m 9.79s CPU 3m13.30s WALL This run was terminated on: 10: 2:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=