Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 18 5 3446 1606 259 Max 31 19 6 3477 1645 280 Sum 1113 673 205 124775 58705 9595 bravais-lattice index = 14 lattice parameter (alat) = 7.3557 a.u. unit-cell volume = 1783.2662 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 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)= 7.355683 celldm(2)= 1.008617 celldm(3)= 4.442435 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 1.008617 0.000000 ) a(3) = ( 0.000000 0.000000 4.442435 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.991457 -0.000000 ) b(3) = ( 0.000000 0.000000 0.225102 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 As 5.00 74.92160 As( 1.00) Se 6.00 78.96000 Se( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.5043083 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2212175 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5043083 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.5000000 ) 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 ) ( 2.2212175 ) 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 ) ( 0.5043083 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2212175 ) 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 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5043083 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( -0.5000000 ) 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 ) ( -2.2212175 ) 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= 18 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 0.0750339), wk = 0.0416667 k( 3) = ( 0.0000000 0.2478642 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2478642 0.0750339), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4957285 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4957285 0.0750339), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.0750339), wk = 0.0833333 k( 9) = ( 0.2500000 0.2478642 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2478642 0.0750339), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4957285 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4957285 0.0750339), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.0750339), wk = 0.0416667 k( 15) = ( -0.5000000 0.2478642 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2478642 0.0750339), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4957285 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4957285 0.0750339), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 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 = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 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 Dense grid: 124775 G-vectors FFT dimensions: ( 40, 40, 180) Smooth grid: 58705 G-vectors FFT dimensions: ( 30, 30, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 434, 106) NL pseudopotentials 0.82 Mb ( 217, 248) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.03 Mb ( 3465) G-vector shells 0.01 Mb ( 1671) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.81 Mb ( 434, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.80 Mb ( 248, 2, 106) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 87.98252, renormalised to 88.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 2.1 total cpu time spent up to now is 14.8 secs total energy = -500.32844747 Ry Harris-Foulkes estimate = -500.48501400 Ry estimated scf accuracy < 0.25913059 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 4.5 total cpu time spent up to now is 23.1 secs total energy = -500.21908313 Ry Harris-Foulkes estimate = -500.56108985 Ry estimated scf accuracy < 0.89489290 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 4.1 total cpu time spent up to now is 30.7 secs total energy = -500.40704213 Ry Harris-Foulkes estimate = -500.45476003 Ry estimated scf accuracy < 0.15190111 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.3 total cpu time spent up to now is 36.5 secs total energy = -500.42473576 Ry Harris-Foulkes estimate = -500.42772030 Ry estimated scf accuracy < 0.00948283 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 5.2 total cpu time spent up to now is 43.7 secs total energy = -500.42616783 Ry Harris-Foulkes estimate = -500.42623530 Ry estimated scf accuracy < 0.00017241 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.96E-07, avg # of iterations = 9.0 total cpu time spent up to now is 55.0 secs total energy = -500.42624508 Ry Harris-Foulkes estimate = -500.42625514 Ry estimated scf accuracy < 0.00002712 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.7 total cpu time spent up to now is 60.7 secs total energy = -500.42625044 Ry Harris-Foulkes estimate = -500.42625095 Ry estimated scf accuracy < 0.00000187 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 2.1 total cpu time spent up to now is 65.9 secs total energy = -500.42625067 Ry Harris-Foulkes estimate = -500.42625078 Ry estimated scf accuracy < 0.00000038 Ry iteration # 9 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 2.4 total cpu time spent up to now is 71.2 secs total energy = -500.42625072 Ry Harris-Foulkes estimate = -500.42625073 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 3.3 total cpu time spent up to now is 77.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7381 PWs) bands (ev): -32.7595 -32.7595 -32.7594 -32.7594 -32.7580 -32.7580 -32.7578 -32.7578 -13.7535 -13.7535 -13.7477 -13.7477 -13.7356 -13.7356 -13.7299 -13.7299 -12.3703 -12.3703 -12.3560 -12.3560 -12.3326 -12.3326 -12.3176 -12.3176 -12.2696 -12.2696 -12.2684 -12.2684 -12.2626 -12.2626 -12.2614 -12.2614 -3.9255 -3.9255 -3.6594 -3.6594 -3.4946 -3.4946 -3.0570 -3.0570 -2.5918 -2.5918 -2.4297 -2.4297 2.6077 2.6077 2.6088 2.6088 4.8805 4.8805 5.1578 5.1578 5.8289 5.8289 6.1356 6.1356 6.1397 6.1397 6.4558 6.4558 6.4690 6.4690 6.8769 6.8769 7.3098 7.3098 7.3139 7.3139 7.5559 7.5559 7.5703 7.5703 7.8840 7.8840 8.6786 8.6786 8.7310 8.7310 8.8281 8.8281 8.8557 8.8557 9.0983 9.0983 9.1136 9.1136 9.3146 9.3146 9.9734 9.9734 10.4409 10.4409 11.5481 11.5481 12.0907 12.0907 12.3774 12.3774 12.4275 12.4275 12.5101 12.5101 12.5398 12.5398 12.6545 12.6558 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0750 ( 7403 PWs) bands (ev): -32.7595 -32.7595 -32.7594 -32.7594 -32.7580 -32.7580 -32.7579 -32.7579 -13.7524 -13.7524 -13.7496 -13.7496 -13.7337 -13.7337 -13.7310 -13.7310 -12.3676 -12.3676 -12.3608 -12.3608 -12.3276 -12.3276 -12.3205 -12.3205 -12.2693 -12.2693 -12.2687 -12.2687 -12.2623 -12.2623 -12.2617 -12.2617 -3.8854 -3.8854 -3.7735 -3.7735 -3.3473 -3.3473 -3.1533 -3.1533 -2.5379 -2.5379 -2.4605 -2.4605 2.6080 2.6080 2.6085 2.6085 4.9284 4.9284 5.0569 5.0569 6.0515 6.0515 6.1361 6.1361 6.1406 6.1406 6.4396 6.4396 6.4695 6.4695 6.5531 6.5531 7.3056 7.3056 7.3077 7.3077 7.5594 7.5594 7.5667 7.5667 8.2884 8.2884 8.6888 8.6888 8.7159 8.7159 8.7989 8.7989 8.8514 8.8514 9.0632 9.0632 9.1080 9.1080 9.1107 9.1107 10.0879 10.0879 10.3183 10.3183 11.6599 11.6599 11.9392 11.9392 12.3875 12.3875 12.4076 12.4076 12.4719 12.4719 12.4839 12.4839 12.6070 12.6070 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 0.2479-0.0000 ( 7333 PWs) bands (ev): -32.7553 -32.7553 -32.7551 -32.7551 -32.7543 -32.7543 -32.7541 -32.7541 -13.7698 -13.7698 -13.7665 -13.7665 -13.7561 -13.7561 -13.7527 -13.7527 -12.3889 -12.3889 -12.3824 -12.3824 -12.3630 -12.3630 -12.3560 -12.3560 -12.2947 -12.2947 -12.2914 -12.2914 -12.2842 -12.2842 -12.2814 -12.2814 -3.4162 -3.4162 -3.1444 -3.1444 -3.1171 -3.1171 -2.7052 -2.7052 -2.4372 -2.4372 -2.3155 -2.3155 0.8658 0.8658 0.8706 0.8706 4.8505 4.8505 5.2724 5.2724 5.7366 5.7366 6.1036 6.1036 6.5175 6.5175 6.8931 6.8931 6.9027 6.9027 6.9775 6.9775 7.0221 7.0221 7.2511 7.2511 7.3115 7.3115 7.3408 7.3408 7.4049 7.4049 7.9983 7.9983 8.0489 8.0489 8.1200 8.1200 8.2265 8.2265 9.0524 9.0524 9.2491 9.2491 9.2883 9.2883 11.3213 11.3213 11.3832 11.3832 11.4832 11.4832 11.5722 11.5722 11.7486 11.7486 11.7744 11.7744 12.0322 12.0322 12.1973 12.1973 12.3290 12.3290 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 0.2479 0.0750 ( 7330 PWs) bands (ev): -32.7553 -32.7553 -32.7552 -32.7552 -32.7542 -32.7542 -32.7541 -32.7541 -13.7691 -13.7691 -13.7675 -13.7675 -13.7551 -13.7551 -13.7534 -13.7534 -12.3876 -12.3876 -12.3843 -12.3843 -12.3609 -12.3609 -12.3574 -12.3574 -12.2942 -12.2942 -12.2923 -12.2923 -12.2834 -12.2834 -12.2819 -12.2819 -3.3813 -3.3813 -3.2815 -3.2815 -2.9544 -2.9544 -2.7890 -2.7890 -2.3930 -2.3930 -2.3366 -2.3366 0.8670 0.8670 0.8694 0.8694 4.9241 4.9241 5.1159 5.1159 5.9163 5.9163 6.0881 6.0881 6.4921 6.4921 6.5990 6.5990 6.9462 6.9462 6.9609 6.9609 7.2175 7.2175 7.2728 7.2728 7.2922 7.2922 7.3268 7.3268 7.5368 7.5368 7.8424 7.8424 8.0822 8.0822 8.1375 8.1375 8.3559 8.3559 8.7498 8.7498 9.3240 9.3240 9.3823 9.3823 11.3438 11.3438 11.3825 11.3825 11.5270 11.5270 11.6095 11.6095 11.6689 11.6689 11.7135 11.7135 12.0842 12.0842 12.1875 12.1875 12.3283 12.3283 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 0.9995 0.9995 0.9657 0.9657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4957 0.0000 ( 7334 PWs) bands (ev): -32.7508 -32.7508 -32.7508 -32.7508 -32.7508 -32.7508 -32.7508 -32.7508 -13.7833 -13.7833 -13.7833 -13.7833 -13.7832 -13.7832 -13.7832 -13.7832 -12.4213 -12.4213 -12.4213 -12.4213 -12.4202 -12.4202 -12.4202 -12.4202 -12.2860 -12.2860 -12.2860 -12.2860 -12.2848 -12.2848 -12.2848 -12.2848 -2.5494 -2.5494 -2.5494 -2.5494 -2.5303 -2.5303 -2.5303 -2.5303 -1.4753 -1.4753 -1.4753 -1.4753 -1.4384 -1.4384 -1.4384 -1.4384 4.8953 4.8953 4.8953 4.8953 5.2585 5.2585 5.2585 5.2585 6.5294 6.5294 6.5294 6.5294 7.1809 7.1809 7.1809 7.1809 7.2091 7.2091 7.2091 7.2091 7.3541 7.3541 7.3541 7.3541 8.2564 8.2564 8.2564 8.2564 8.3583 8.3583 8.3583 8.3583 8.5998 8.5998 8.5998 8.5998 8.8248 8.8248 8.8248 8.8248 9.8053 9.8053 9.8053 9.8053 10.1010 10.1010 10.1010 10.1010 12.5277 12.5277 12.5277 12.5277 12.7828 12.7828 12.7829 12.7829 12.9058 12.9058 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 = 0.0000-0.4957 0.0750 ( 7318 PWs) bands (ev): -32.7508 -32.7508 -32.7508 -32.7508 -32.7508 -32.7508 -32.7508 -32.7508 -13.7833 -13.7833 -13.7833 -13.7833 -13.7832 -13.7832 -13.7832 -13.7832 -12.4212 -12.4212 -12.4212 -12.4212 -12.4203 -12.4203 -12.4203 -12.4203 -12.2859 -12.2859 -12.2859 -12.2859 -12.2850 -12.2850 -12.2850 -12.2850 -2.5448 -2.5448 -2.5448 -2.5448 -2.5352 -2.5352 -2.5352 -2.5352 -1.4660 -1.4660 -1.4660 -1.4660 -1.4475 -1.4475 -1.4475 -1.4475 4.9684 4.9684 4.9684 4.9684 5.1447 5.1447 5.1447 5.1447 6.7173 6.7173 6.7173 6.7173 7.0586 7.0586 7.0586 7.0586 7.2215 7.2215 7.2215 7.2215 7.2676 7.2676 7.2676 7.2676 8.2848 8.2848 8.2848 8.2848 8.3340 8.3340 8.3340 8.3340 8.6873 8.6873 8.6873 8.6873 8.7937 8.7937 8.7937 8.7937 9.8677 9.8677 9.8677 9.8677 10.0163 10.0163 10.0163 10.0163 12.6068 12.6068 12.6069 12.6069 12.7818 12.7818 12.7819 12.7819 12.8922 12.8922 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 = 0.2500-0.0000-0.0000 ( 7353 PWs) bands (ev): -32.7549 -32.7549 -32.7547 -32.7547 -32.7538 -32.7538 -32.7537 -32.7537 -13.7707 -13.7707 -13.7673 -13.7673 -13.7573 -13.7573 -13.7539 -13.7539 -12.3874 -12.3874 -12.3809 -12.3809 -12.3623 -12.3623 -12.3552 -12.3552 -12.2990 -12.2990 -12.2958 -12.2958 -12.2885 -12.2885 -12.2858 -12.2858 -3.4196 -3.4196 -3.1398 -3.1398 -3.1348 -3.1348 -2.7215 -2.7215 -2.4294 -2.4294 -2.3132 -2.3132 1.0044 1.0044 1.0091 1.0091 4.8738 4.8738 5.2924 5.2924 5.7731 5.7731 6.1191 6.1191 6.4975 6.4975 6.6790 6.6790 6.6866 6.6866 6.8722 6.8722 6.9945 6.9945 7.2013 7.2013 7.2375 7.2375 7.3488 7.3488 7.4700 7.4700 7.9927 7.9927 8.0075 8.0075 8.1162 8.1162 8.2515 8.2515 9.0542 9.0542 9.2239 9.2239 9.3509 9.3509 11.2989 11.2989 11.3851 11.3851 11.5376 11.5376 11.5715 11.5715 11.5972 11.5972 11.7579 11.7579 11.9762 11.9762 12.1128 12.1128 12.2912 12.2912 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 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0750 ( 7325 PWs) bands (ev): -32.7548 -32.7548 -32.7547 -32.7547 -32.7537 -32.7537 -32.7537 -32.7537 -13.7700 -13.7700 -13.7683 -13.7683 -13.7562 -13.7562 -13.7546 -13.7546 -12.3861 -12.3861 -12.3829 -12.3829 -12.3601 -12.3601 -12.3566 -12.3566 -12.2983 -12.2983 -12.2968 -12.2968 -12.2876 -12.2876 -12.2863 -12.2863 -3.3849 -3.3849 -3.2859 -3.2859 -2.9637 -2.9637 -2.8016 -2.8016 -2.3884 -2.3884 -2.3339 -2.3339 1.0056 1.0056 1.0080 1.0080 4.9484 4.9484 5.1404 5.1404 5.9393 5.9393 6.0998 6.0998 6.4865 6.4865 6.6042 6.6042 6.6841 6.6841 6.6938 6.6938 7.1801 7.1801 7.2102 7.2102 7.2368 7.2368 7.3103 7.3103 7.6132 7.6132 7.8886 7.8886 8.0238 8.0238 8.0875 8.0875 8.3913 8.3913 8.7659 8.7659 9.3298 9.3298 9.3985 9.3985 11.3510 11.3510 11.3961 11.3961 11.5192 11.5192 11.5333 11.5333 11.6304 11.6304 11.7079 11.7079 12.0352 12.0352 12.1668 12.1668 12.2067 12.2067 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 0.9992 0.9992 0.8953 0.8953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2479-0.0000 ( 7341 PWs) bands (ev): -32.7509 -32.7509 -32.7507 -32.7507 -32.7501 -32.7501 -32.7500 -32.7500 -13.7826 -13.7826 -13.7806 -13.7806 -13.7729 -13.7729 -13.7708 -13.7708 -12.3745 -12.3745 -12.3711 -12.3711 -12.3589 -12.3589 -12.3539 -12.3539 -12.3467 -12.3467 -12.3407 -12.3407 -12.3376 -12.3376 -12.3344 -12.3344 -3.0647 -3.0647 -2.9310 -2.9310 -2.6787 -2.6787 -2.4170 -2.4170 -2.3725 -2.3725 -2.2606 -2.2606 0.5294 0.5294 0.5297 0.5297 4.5763 4.5763 4.7992 4.7992 5.3147 5.3147 5.7452 5.7452 5.8526 5.8526 6.0827 6.0827 6.1225 6.1225 6.1757 6.1757 6.3805 6.3805 7.0858 7.0858 7.3455 7.3455 7.5584 7.5584 7.6262 7.6262 7.8802 7.8802 8.0597 8.0597 8.1146 8.1146 8.3516 8.3516 8.4981 8.4981 8.7940 8.7940 8.8908 8.8908 10.6787 10.6787 10.6834 10.6834 12.0132 12.0132 12.2282 12.2282 12.4537 12.4537 12.5491 12.5491 12.9324 12.9324 12.9669 12.9669 13.0958 13.0958 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 0.2479 0.0750 ( 7332 PWs) bands (ev): -32.7508 -32.7508 -32.7508 -32.7508 -32.7501 -32.7501 -32.7500 -32.7500 -13.7822 -13.7822 -13.7812 -13.7812 -13.7723 -13.7723 -13.7713 -13.7713 -12.3744 -12.3744 -12.3714 -12.3714 -12.3579 -12.3579 -12.3546 -12.3546 -12.3462 -12.3462 -12.3421 -12.3421 -12.3366 -12.3366 -12.3345 -12.3345 -3.0400 -3.0400 -2.9771 -2.9771 -2.6146 -2.6146 -2.5013 -2.5013 -2.3169 -2.3169 -2.2745 -2.2745 0.5295 0.5295 0.5296 0.5296 4.6234 4.6234 4.7335 4.7335 5.3939 5.3939 5.6220 5.6220 5.8868 5.8868 6.0604 6.0604 6.1187 6.1187 6.1235 6.1235 6.6011 6.6011 6.9126 6.9126 7.4695 7.4695 7.5841 7.5841 7.6502 7.6502 7.7878 7.7878 7.9657 7.9657 8.0312 8.0312 8.5012 8.5012 8.6424 8.6424 8.7150 8.7150 8.8233 8.8233 10.6821 10.6821 10.6864 10.6864 12.1184 12.1184 12.2576 12.2576 12.3690 12.3690 12.4050 12.4050 12.9992 12.9992 13.0237 13.0237 13.0943 13.0943 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 = 0.2500-0.4957 0.0000 ( 7330 PWs) bands (ev): -32.7466 -32.7466 -32.7466 -32.7466 -32.7466 -32.7466 -32.7466 -32.7466 -13.7940 -13.7940 -13.7939 -13.7939 -13.7928 -13.7928 -13.7927 -13.7927 -12.4066 -12.4066 -12.4063 -12.4063 -12.4051 -12.4051 -12.4050 -12.4050 -12.3363 -12.3363 -12.3351 -12.3351 -12.3347 -12.3347 -12.3340 -12.3340 -2.5758 -2.5758 -2.5753 -2.5753 -2.5655 -2.5655 -2.5653 -2.5653 -1.1221 -1.1221 -1.1163 -1.1163 -1.1029 -1.1029 -1.0962 -1.0962 5.1181 5.1181 5.1539 5.1539 5.2165 5.2165 5.2572 5.2572 5.5431 5.5431 5.5569 5.5569 5.7463 5.7463 5.7496 5.7496 6.7979 6.7979 6.8397 6.8397 6.9112 6.9112 6.9296 6.9296 7.2375 7.2375 7.3583 7.3583 7.4116 7.4116 7.4670 7.4670 8.2658 8.2658 8.2692 8.2692 8.3502 8.3502 8.3639 8.3639 12.1209 12.1209 12.1640 12.1640 12.2207 12.2207 12.2239 12.2239 12.9550 12.9550 13.0007 13.0007 13.1537 13.1537 13.1652 13.1652 13.3751 13.3752 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 = 0.2500-0.4957 0.0750 ( 7336 PWs) bands (ev): -32.7466 -32.7466 -32.7466 -32.7466 -32.7466 -32.7466 -32.7466 -32.7466 -13.7940 -13.7940 -13.7939 -13.7939 -13.7927 -13.7927 -13.7927 -13.7927 -12.4065 -12.4065 -12.4062 -12.4062 -12.4052 -12.4052 -12.4051 -12.4051 -12.3363 -12.3363 -12.3350 -12.3350 -12.3348 -12.3348 -12.3341 -12.3341 -2.5733 -2.5733 -2.5728 -2.5728 -2.5681 -2.5681 -2.5678 -2.5678 -1.1173 -1.1173 -1.1113 -1.1113 -1.1077 -1.1077 -1.1012 -1.1012 5.1370 5.1370 5.1728 5.1728 5.1846 5.1846 5.2218 5.2218 5.6037 5.6037 5.6124 5.6124 5.7030 5.7030 5.7074 5.7074 6.7980 6.7980 6.8406 6.8406 6.8450 6.8450 6.8820 6.8820 7.3507 7.3507 7.4165 7.4165 7.4407 7.4407 7.4584 7.4584 8.2584 8.2584 8.2646 8.2646 8.3042 8.3042 8.3143 8.3143 12.2364 12.2364 12.2718 12.2718 12.2948 12.2948 12.3121 12.3121 12.8902 12.8902 12.9372 12.9372 13.0096 13.0096 13.0374 13.0375 13.3293 13.3296 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 0.0000 0.0000 ( 7330 PWs) bands (ev): -32.7499 -32.7499 -32.7499 -32.7499 -32.7499 -32.7499 -32.7499 -32.7499 -13.7859 -13.7859 -13.7859 -13.7859 -13.7854 -13.7854 -13.7854 -13.7854 -12.4237 -12.4237 -12.4237 -12.4237 -12.4224 -12.4224 -12.4224 -12.4224 -12.2892 -12.2892 -12.2892 -12.2892 -12.2883 -12.2883 -12.2883 -12.2883 -2.5439 -2.5439 -2.5439 -2.5439 -2.5144 -2.5144 -2.5144 -2.5144 -1.9681 -1.9681 -1.9681 -1.9681 -0.7895 -0.7895 -0.7895 -0.7895 4.9022 4.9022 4.9022 4.9022 5.2635 5.2635 5.2635 5.2635 6.5180 6.5180 6.5180 6.5180 7.0499 7.0499 7.0499 7.0499 7.1502 7.1502 7.1502 7.1502 7.3348 7.3348 7.3348 7.3348 8.0617 8.0617 8.0617 8.0617 8.2191 8.2191 8.2191 8.2191 8.5553 8.5553 8.5553 8.5553 9.3124 9.3124 9.3124 9.3124 9.4401 9.4401 9.4401 9.4401 9.9301 9.9301 9.9301 9.9301 12.5279 12.5279 12.5279 12.5279 12.7156 12.7156 12.7156 12.7156 13.0037 13.0037 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 0.9998 0.9998 0.9998 0.9998 0.2857 0.2857 0.2857 0.2857 0.0000 0.0000 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 0.0750 ( 7322 PWs) bands (ev): -32.7499 -32.7499 -32.7499 -32.7499 -32.7499 -32.7499 -32.7499 -32.7499 -13.7859 -13.7859 -13.7859 -13.7859 -13.7854 -13.7854 -13.7854 -13.7854 -12.4237 -12.4237 -12.4237 -12.4237 -12.4225 -12.4225 -12.4225 -12.4225 -12.2890 -12.2890 -12.2890 -12.2890 -12.2885 -12.2885 -12.2885 -12.2885 -2.5412 -2.5412 -2.5412 -2.5412 -2.5174 -2.5174 -2.5174 -2.5174 -1.9678 -1.9678 -1.9678 -1.9678 -0.7897 -0.7897 -0.7897 -0.7897 4.9695 4.9695 4.9695 4.9695 5.1583 5.1583 5.1583 5.1583 6.6673 6.6673 6.6673 6.6673 7.0235 7.0235 7.0235 7.0235 7.1493 7.1493 7.1493 7.1493 7.2175 7.2175 7.2175 7.2175 8.0646 8.0646 8.0646 8.0646 8.2060 8.2060 8.2060 8.2060 8.5817 8.5817 8.5817 8.5817 9.3595 9.3595 9.3595 9.3595 9.4972 9.4972 9.4972 9.4972 9.8313 9.8313 9.8313 9.8313 12.6163 12.6163 12.6163 12.6163 12.7971 12.7971 12.7971 12.7971 12.8500 12.8500 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 0.9934 0.9934 0.9934 0.9934 0.0060 0.0060 0.0060 0.0060 0.0000 0.0000 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 0.2479 0.0000 ( 7334 PWs) bands (ev): -32.7462 -32.7462 -32.7462 -32.7462 -32.7462 -32.7462 -32.7462 -32.7462 -13.7956 -13.7956 -13.7956 -13.7956 -13.7939 -13.7939 -13.7938 -13.7938 -12.4099 -12.4099 -12.4099 -12.4099 -12.4088 -12.4088 -12.4086 -12.4086 -12.3354 -12.3354 -12.3349 -12.3349 -12.3333 -12.3333 -12.3326 -12.3326 -2.5708 -2.5708 -2.5704 -2.5704 -2.5574 -2.5574 -2.5572 -2.5572 -1.5508 -1.5508 -1.5504 -1.5504 -0.5530 -0.5530 -0.5526 -0.5526 4.8558 4.8558 4.8711 4.8711 5.2224 5.2224 5.2567 5.2567 5.4627 5.4627 5.4864 5.4864 5.9455 5.9455 5.9516 5.9516 6.7181 6.7181 6.7541 6.7541 6.9460 6.9460 7.0090 7.0090 7.2260 7.2260 7.3600 7.3600 7.3849 7.3849 7.4676 7.4676 8.2474 8.2474 8.3152 8.3152 8.3404 8.3404 8.3997 8.3997 12.0831 12.0831 12.1157 12.1157 12.2052 12.2052 12.2163 12.2163 12.8330 12.8330 12.8473 12.8473 13.1013 13.1013 13.1063 13.1063 13.4462 13.4480 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 0.2479 0.0750 ( 7350 PWs) bands (ev): -32.7462 -32.7462 -32.7462 -32.7462 -32.7462 -32.7462 -32.7462 -32.7462 -13.7956 -13.7956 -13.7956 -13.7956 -13.7939 -13.7939 -13.7939 -13.7939 -12.4098 -12.4098 -12.4098 -12.4098 -12.4088 -12.4088 -12.4087 -12.4087 -12.3353 -12.3353 -12.3350 -12.3350 -12.3331 -12.3331 -12.3327 -12.3327 -2.5692 -2.5692 -2.5689 -2.5689 -2.5590 -2.5590 -2.5588 -2.5588 -1.5506 -1.5506 -1.5504 -1.5504 -0.5530 -0.5530 -0.5528 -0.5528 4.8534 4.8534 4.8607 4.8607 5.2565 5.2565 5.2765 5.2765 5.4458 5.4458 5.4609 5.4609 5.9506 5.9506 5.9538 5.9538 6.6988 6.6988 6.7132 6.7132 6.9395 6.9395 6.9655 6.9655 7.3183 7.3183 7.3812 7.3812 7.4428 7.4428 7.4833 7.4833 8.2321 8.2321 8.2684 8.2684 8.3299 8.3299 8.3611 8.3611 12.1929 12.1929 12.2121 12.2121 12.3135 12.3135 12.3220 12.3220 12.7548 12.7548 12.7694 12.7694 12.9568 12.9568 12.9599 12.9599 13.3525 13.3530 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 =-0.5000-0.4957 0.0000 ( 7308 PWs) bands (ev): -32.7424 -32.7424 -32.7424 -32.7424 -32.7424 -32.7424 -32.7424 -32.7424 -13.8058 -13.8058 -13.8058 -13.8058 -13.8058 -13.8058 -13.8058 -13.8058 -12.4139 -12.4139 -12.4139 -12.4139 -12.4132 -12.4132 -12.4132 -12.4132 -12.3577 -12.3577 -12.3577 -12.3577 -12.3569 -12.3569 -12.3569 -12.3569 -2.6084 -2.6084 -2.6084 -2.6084 -2.6040 -2.6040 -2.6040 -2.6040 -0.6506 -0.6506 -0.6506 -0.6506 -0.6488 -0.6488 -0.6488 -0.6488 3.9057 3.9057 3.9057 3.9057 4.0164 4.0164 4.0164 4.0164 5.4856 5.4856 5.4856 5.4856 5.4864 5.4864 5.4864 5.4864 6.9947 6.9947 6.9947 6.9947 7.2529 7.2529 7.2529 7.2529 7.3836 7.3836 7.3836 7.3836 7.5968 7.5968 7.5968 7.5968 7.6503 7.6503 7.6503 7.6503 7.9763 7.9763 7.9763 7.9763 12.3816 12.3816 12.3816 12.3816 12.7640 12.7640 12.7640 12.7640 13.0147 13.0147 13.0147 13.0147 13.9363 13.9363 13.9363 13.9363 14.2863 14.2890 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 =-0.5000-0.4957 0.0750 ( 7312 PWs) bands (ev): -32.7425 -32.7425 -32.7425 -32.7425 -32.7424 -32.7424 -32.7424 -32.7424 -13.8058 -13.8058 -13.8058 -13.8058 -13.8058 -13.8058 -13.8058 -13.8058 -12.4139 -12.4139 -12.4139 -12.4139 -12.4132 -12.4132 -12.4132 -12.4132 -12.3577 -12.3577 -12.3577 -12.3577 -12.3570 -12.3570 -12.3570 -12.3570 -2.6073 -2.6073 -2.6073 -2.6073 -2.6051 -2.6051 -2.6051 -2.6051 -0.6502 -0.6502 -0.6502 -0.6502 -0.6492 -0.6492 -0.6492 -0.6492 3.9320 3.9320 3.9320 3.9320 3.9873 3.9873 3.9873 3.9873 5.4857 5.4857 5.4857 5.4857 5.4865 5.4865 5.4865 5.4865 7.0718 7.0718 7.0718 7.0718 7.2185 7.2185 7.2185 7.2185 7.3688 7.3688 7.3688 7.3688 7.4802 7.4802 7.4802 7.4802 7.7843 7.7843 7.7843 7.7843 7.9226 7.9226 7.9226 7.9226 12.6239 12.6239 12.6239 12.6239 12.8489 12.8489 12.8489 12.8490 12.9351 12.9351 12.9351 12.9351 13.3534 13.3534 13.3534 13.3534 14.2892 14.2897 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 9.4277 ev ! total energy = -500.42625073 Ry Harris-Foulkes estimate = -500.42625073 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.48651257 Ry hartree contribution = 62.03126282 Ry xc contribution = -144.04927420 Ry ewald contribution = -369.92157939 Ry smearing contrib. (-TS) = -0.00014738 Ry convergence has been achieved in 10 iterations Writing output data file YAsSe.save init_run : 2.74s CPU 2.85s WALL ( 1 calls) electrons : 71.89s CPU 72.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 2.43s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 62.69s CPU 63.40s WALL ( 11 calls) sum_band : 8.18s CPU 8.27s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.07s CPU 0.06s WALL ( 11 calls) newd : 0.96s CPU 0.99s WALL ( 11 calls) mix_rho : 0.05s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 414 calls) cegterg : 60.36s CPU 60.99s WALL ( 198 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.14s WALL ( 198 calls) addusdens : 0.66s CPU 0.68s WALL ( 11 calls) Called by *egterg: h_psi : 32.21s CPU 32.54s WALL ( 955 calls) s_psi : 3.67s CPU 3.70s WALL ( 955 calls) g_psi : 0.08s CPU 0.09s WALL ( 739 calls) cdiaghg : 18.06s CPU 18.34s WALL ( 919 calls) cegterg:over : 2.89s CPU 2.95s WALL ( 739 calls) cegterg:upda : 2.46s CPU 2.47s WALL ( 739 calls) cegterg:last : 0.86s CPU 0.86s WALL ( 198 calls) cdiaghg:chol : 1.12s CPU 1.12s WALL ( 919 calls) cdiaghg:inve : 0.76s CPU 0.83s WALL ( 919 calls) cdiaghg:para : 1.51s CPU 1.50s WALL ( 1838 calls) Called by h_psi: h_psi:vloc : 25.12s CPU 25.45s WALL ( 955 calls) h_psi:vnl : 6.94s CPU 6.93s WALL ( 955 calls) add_vuspsi : 3.50s CPU 3.54s WALL ( 955 calls) General routines calbec : 4.65s CPU 4.62s WALL ( 1153 calls) fft : 0.08s CPU 0.12s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 27.80s CPU 28.08s WALL ( 273672 calls) interpolate : 0.04s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 9.57s CPU 9.77s WALL ( 274095 calls) PWSCF : 1m18.39s CPU 1m22.28s WALL This run was terminated on: 19:37:37 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=