Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 2 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 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 70 42 12 4950 2335 372 Max 71 43 13 4957 2367 381 Sum 2535 1539 451 178319 84613 13491 bravais-lattice index = 14 lattice parameter (alat) = 11.7985 a.u. unit-cell volume = 2475.8282 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.798510 celldm(2)= 1.000000 celldm(3)= 1.733001 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.493332 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.493332 0.869841 0.000000 ) a(3) = ( 0.000000 0.000000 1.733001 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.567151 -0.000000 ) b(2) = ( 0.000000 1.149635 -0.000000 ) b(3) = ( 0.000000 0.000000 0.577034 ) PseudoPot. # 1 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. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1923445), wk = 0.0416667 k( 3) = ( 0.0000000 0.2874087 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2874087 0.1923445), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5748174 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5748174 0.1923445), wk = 0.0416667 k( 7) = ( 0.2500000 0.1417878 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.1417878 0.1923445), wk = 0.0833333 k( 9) = ( 0.2500000 0.4291965 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.4291965 0.1923445), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4330297 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4330297 0.1923445), wk = 0.0833333 k( 13) = ( 0.2500000 -0.1456209 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1456209 0.1923445), wk = 0.0833333 k( 15) = ( -0.5000000 -0.2835756 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.2835756 0.1923445), wk = 0.0416667 k( 17) = ( -0.5000000 0.0038332 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.0038332 0.1923445), wk = 0.0833333 k( 19) = ( -0.5000000 -0.8583930 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.8583930 0.1923445), 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 = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 178319 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 84613 G-vectors FFT dimensions: ( 48, 48, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 606, 96) NL pseudopotentials 1.46 Mb ( 303, 316) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 4952) G-vector shells 0.02 Mb ( 2380) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.55 Mb ( 606, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.93 Mb ( 316, 2, 96) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 79.97515, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 61.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.08E-04, avg # of iterations = 3.6 total cpu time spent up to now is 25.1 secs total energy = -328.32641605 Ry Harris-Foulkes estimate = -328.52023548 Ry estimated scf accuracy < 0.40872356 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 5.7 total cpu time spent up to now is 36.5 secs total energy = -328.40938728 Ry Harris-Foulkes estimate = -328.44132099 Ry estimated scf accuracy < 0.05976960 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-05, avg # of iterations = 5.8 total cpu time spent up to now is 48.5 secs total energy = -328.42418592 Ry Harris-Foulkes estimate = -328.42468242 Ry estimated scf accuracy < 0.00377911 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.72E-06, avg # of iterations = 8.2 total cpu time spent up to now is 62.0 secs total energy = -328.42486587 Ry Harris-Foulkes estimate = -328.42538755 Ry estimated scf accuracy < 0.00115702 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 2.6 total cpu time spent up to now is 70.6 secs total energy = -328.42507216 Ry Harris-Foulkes estimate = -328.42507854 Ry estimated scf accuracy < 0.00002576 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 3.5 total cpu time spent up to now is 81.3 secs total energy = -328.42508301 Ry Harris-Foulkes estimate = -328.42508492 Ry estimated scf accuracy < 0.00000558 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 89.5 secs total energy = -328.42508410 Ry Harris-Foulkes estimate = -328.42508438 Ry estimated scf accuracy < 0.00000064 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-10, avg # of iterations = 3.0 total cpu time spent up to now is 98.7 secs total energy = -328.42508428 Ry Harris-Foulkes estimate = -328.42508432 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.9 total cpu time spent up to now is 107.3 secs total energy = -328.42508432 Ry Harris-Foulkes estimate = -328.42508433 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 2.0 total cpu time spent up to now is 115.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10571 PWs) bands (ev): -29.7002 -29.7002 -29.6999 -29.6999 -12.5259 -12.5259 -12.5138 -12.5138 -11.4246 -11.4246 -11.3801 -11.3801 -11.3743 -11.3743 -11.3678 -11.3678 -8.3958 -8.3958 -8.0820 -8.0820 -7.1782 -7.1782 -7.0808 -7.0808 -7.0194 -7.0194 -6.9064 -6.9064 -6.8893 -6.8893 -6.5840 -6.5840 -0.3134 -0.3134 -0.0028 -0.0028 0.0661 0.0661 0.1060 0.1060 0.7134 0.7134 1.3609 1.3609 1.5131 1.5131 1.7192 1.7192 1.7595 1.7595 1.9261 1.9261 2.0743 2.0743 2.1973 2.1973 2.2718 2.2718 2.8404 2.8404 3.2620 3.2620 3.5044 3.5044 3.6439 3.6439 3.6859 3.6859 3.8414 3.8414 3.9511 3.9511 4.0711 4.0711 4.5069 4.5069 4.5094 4.5094 4.7369 4.7369 7.7613 7.7613 7.9407 7.9407 8.5210 8.5210 8.9137 8.9137 9.0306 9.0306 9.0497 9.0497 9.4053 9.4053 9.5557 9.5557 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 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 10555 PWs) bands (ev): -29.7001 -29.7001 -29.7000 -29.7000 -12.5228 -12.5228 -12.5167 -12.5167 -11.4134 -11.4134 -11.3900 -11.3900 -11.3746 -11.3746 -11.3700 -11.3700 -8.3274 -8.3274 -8.1728 -8.1728 -7.1733 -7.1733 -7.1474 -7.1474 -6.9021 -6.9021 -6.8936 -6.8936 -6.8550 -6.8550 -6.6625 -6.6625 -0.2495 -0.2495 -0.0975 -0.0975 0.0617 0.0617 0.0904 0.0904 0.7632 0.7632 1.0831 1.0831 1.5358 1.5358 1.6098 1.6098 1.9684 1.9684 2.0565 2.0565 2.1973 2.1973 2.3067 2.3067 2.4989 2.4989 2.5535 2.5535 3.3655 3.3655 3.5330 3.5330 3.5975 3.5975 3.8081 3.8081 3.8419 3.8419 3.8683 3.8683 3.9781 3.9781 4.2592 4.2592 4.5524 4.5524 4.5832 4.5832 7.9558 7.9558 8.2339 8.2339 8.5047 8.5047 8.6404 8.6404 8.9584 8.9584 9.2393 9.2393 9.3153 9.3153 9.5189 9.5189 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 0.0000 0.0000 0.0000 0.0000 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 0.2874-0.0000 ( 10567 PWs) bands (ev): -29.7002 -29.7002 -29.6999 -29.6999 -12.5272 -12.5272 -12.5160 -12.5160 -11.4237 -11.4237 -11.3858 -11.3858 -11.3771 -11.3771 -11.3726 -11.3726 -8.2250 -8.2250 -7.9641 -7.9641 -7.2688 -7.2688 -7.2333 -7.2333 -7.0152 -7.0152 -6.9563 -6.9563 -6.9417 -6.9417 -6.6324 -6.6324 -0.4277 -0.4277 -0.3375 -0.3375 0.1451 0.1451 0.4499 0.4499 1.1579 1.1579 1.2799 1.2799 1.3597 1.3597 1.5146 1.5146 1.6774 1.6774 1.9826 1.9826 2.7131 2.7131 2.7757 2.7757 2.9296 2.9296 3.0042 3.0042 3.1334 3.1334 3.2850 3.2850 3.3599 3.3599 3.5363 3.5363 3.7928 3.7928 3.8778 3.8778 3.9862 3.9862 4.1231 4.1231 4.1778 4.1778 4.5834 4.5834 8.1877 8.1877 8.4418 8.4418 8.5403 8.5403 8.8875 8.8875 8.9537 8.9537 9.0695 9.0695 9.2939 9.2939 9.4052 9.4053 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 0.0000 0.0000 0.0000 0.0000 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 0.2874 0.1923 ( 10564 PWs) bands (ev): -29.7001 -29.7001 -29.6999 -29.6999 -12.5244 -12.5244 -12.5186 -12.5186 -11.4132 -11.4132 -11.3914 -11.3914 -11.3803 -11.3803 -11.3752 -11.3752 -8.1666 -8.1666 -8.0359 -8.0359 -7.2704 -7.2704 -7.2576 -7.2576 -7.0155 -7.0155 -6.9568 -6.9568 -6.8404 -6.8404 -6.6911 -6.6911 -0.3737 -0.3737 -0.3292 -0.3292 0.0944 0.0944 0.3303 0.3303 0.9528 0.9528 1.1191 1.1191 1.3683 1.3683 1.7671 1.7671 2.0517 2.0517 2.1891 2.1891 2.7296 2.7296 2.7980 2.7980 2.8890 2.8890 3.0169 3.0169 3.0968 3.0968 3.1889 3.1889 3.3879 3.3879 3.4892 3.4892 3.6822 3.6822 3.7709 3.7709 3.9595 3.9595 4.1314 4.1314 4.2389 4.2389 4.3751 4.3751 8.1966 8.1966 8.4198 8.4198 8.6460 8.6460 8.8952 8.8952 9.1087 9.1087 9.1828 9.1828 9.2847 9.2847 9.3922 9.3923 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5748 0.0000 ( 10586 PWs) bands (ev): -29.7002 -29.7002 -29.6998 -29.6998 -12.5284 -12.5284 -12.5183 -12.5183 -11.4230 -11.4230 -11.3937 -11.3937 -11.3778 -11.3778 -11.3769 -11.3769 -7.9264 -7.9264 -7.7764 -7.7764 -7.5205 -7.5205 -7.4415 -7.4415 -7.1124 -7.1124 -7.0196 -7.0196 -6.8034 -6.8034 -6.7413 -6.7413 -0.4433 -0.4433 -0.2421 -0.2421 0.2385 0.2385 0.2774 0.2774 1.2163 1.2163 1.2173 1.2173 1.3129 1.3129 1.5259 1.5259 2.1980 2.1980 2.2830 2.2830 2.6127 2.6127 2.7925 2.7925 2.8175 2.8175 3.1612 3.1612 3.2244 3.2244 3.4422 3.4422 3.5000 3.5000 3.5690 3.5690 3.6593 3.6593 3.9010 3.9010 4.0005 4.0005 4.0353 4.0353 4.2029 4.2029 4.2339 4.2339 7.8701 7.8701 8.4649 8.4649 8.7600 8.7600 8.7819 8.7819 8.8249 8.8249 8.9455 8.9455 9.3481 9.3486 9.3841 9.3846 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5748 0.1923 ( 10580 PWs) bands (ev): -29.7001 -29.7001 -29.6999 -29.6999 -12.5258 -12.5258 -12.5208 -12.5208 -11.4133 -11.4133 -11.3955 -11.3955 -11.3835 -11.3835 -11.3798 -11.3798 -7.9040 -7.9040 -7.7730 -7.7730 -7.5553 -7.5553 -7.4484 -7.4484 -7.1121 -7.1121 -7.0196 -7.0196 -6.7893 -6.7893 -6.7364 -6.7364 -0.3809 -0.3809 -0.1645 -0.1645 0.0664 0.0664 0.0939 0.0939 1.2236 1.2236 1.2466 1.2466 1.4159 1.4159 1.5391 1.5391 2.3801 2.3801 2.4541 2.4541 2.6542 2.6542 2.7275 2.7275 2.9921 2.9921 3.1522 3.1522 3.2651 3.2651 3.3786 3.3786 3.4257 3.4257 3.5669 3.5669 3.6628 3.6628 3.8398 3.8398 3.8801 3.8801 3.9656 3.9656 4.0788 4.0788 4.1126 4.1126 7.9300 7.9300 8.3299 8.3299 8.3801 8.3801 8.6310 8.6310 9.2873 9.2873 9.3028 9.3028 9.4988 9.4991 9.5118 9.5120 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 0.0000 0.0000 0.0000 0.0000 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 0.1418-0.0000 ( 10567 PWs) bands (ev): -29.7002 -29.7002 -29.6999 -29.6999 -12.5272 -12.5272 -12.5160 -12.5160 -11.4237 -11.4237 -11.3858 -11.3858 -11.3771 -11.3771 -11.3726 -11.3726 -8.2250 -8.2250 -7.9641 -7.9641 -7.2688 -7.2688 -7.2333 -7.2333 -7.0152 -7.0152 -6.9563 -6.9563 -6.9417 -6.9417 -6.6324 -6.6324 -0.4277 -0.4277 -0.3375 -0.3375 0.1451 0.1451 0.4499 0.4499 1.1578 1.1578 1.2799 1.2799 1.3597 1.3597 1.5146 1.5146 1.6774 1.6774 1.9826 1.9826 2.7131 2.7131 2.7757 2.7757 2.9296 2.9296 3.0042 3.0042 3.1334 3.1334 3.2850 3.2850 3.3599 3.3599 3.5363 3.5363 3.7928 3.7928 3.8778 3.8778 3.9862 3.9862 4.1231 4.1231 4.1778 4.1778 4.5834 4.5834 8.1877 8.1877 8.4418 8.4418 8.5403 8.5403 8.8875 8.8875 8.9537 8.9537 9.0695 9.0695 9.2939 9.2940 9.4053 9.4063 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 0.0000 0.0000 0.0000 0.0000 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 0.1418 0.1923 ( 10564 PWs) bands (ev): -29.7001 -29.7001 -29.6999 -29.6999 -12.5244 -12.5244 -12.5186 -12.5186 -11.4132 -11.4132 -11.3914 -11.3914 -11.3803 -11.3803 -11.3752 -11.3752 -8.1666 -8.1666 -8.0359 -8.0359 -7.2704 -7.2704 -7.2576 -7.2576 -7.0155 -7.0155 -6.9568 -6.9568 -6.8404 -6.8404 -6.6911 -6.6911 -0.3737 -0.3737 -0.3292 -0.3292 0.0944 0.0944 0.3303 0.3303 0.9528 0.9528 1.1191 1.1191 1.3683 1.3683 1.7671 1.7671 2.0517 2.0517 2.1891 2.1891 2.7296 2.7296 2.7980 2.7980 2.8890 2.8890 3.0169 3.0169 3.0968 3.0968 3.1889 3.1889 3.3879 3.3879 3.4892 3.4892 3.6822 3.6822 3.7709 3.7709 3.9595 3.9595 4.1314 4.1314 4.2389 4.2389 4.3751 4.3751 8.1966 8.1966 8.4198 8.4198 8.6459 8.6459 8.8952 8.8952 9.1087 9.1087 9.1828 9.1828 9.2847 9.2848 9.3921 9.3922 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 0.0000 0.0000 0.0000 0.0000 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 0.4292-0.0000 ( 10566 PWs) bands (ev): -29.7002 -29.7002 -29.6998 -29.6998 -12.5287 -12.5287 -12.5180 -12.5180 -11.4227 -11.4227 -11.3906 -11.3906 -11.3817 -11.3817 -11.3765 -11.3765 -7.9344 -7.9344 -7.7984 -7.7984 -7.4564 -7.4564 -7.4328 -7.4328 -7.1086 -7.1086 -7.0703 -7.0703 -6.7957 -6.7957 -6.7490 -6.7490 -0.5333 -0.5333 -0.0841 -0.0841 0.1604 0.1604 0.6690 0.6690 1.0818 1.0818 1.1813 1.1813 1.2651 1.2651 1.3768 1.3768 1.8122 1.8122 2.3322 2.3322 2.4456 2.4456 2.6617 2.6617 2.8004 2.8004 3.3434 3.3434 3.4297 3.4297 3.5360 3.5360 3.6007 3.6007 3.7038 3.7038 3.7743 3.7743 3.8642 3.8642 3.9782 3.9782 4.0411 4.0411 4.1940 4.1940 4.2898 4.2898 7.8418 7.8418 8.4572 8.4572 8.4700 8.4700 8.6644 8.6644 9.0408 9.0408 9.1667 9.1667 9.3769 9.3769 9.4591 9.4591 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 0.0000 0.0000 0.0000 0.0000 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 0.4292 0.1923 ( 10601 PWs) bands (ev): -29.7001 -29.7001 -29.6999 -29.6999 -12.5263 -12.5263 -12.5203 -12.5203 -11.4129 -11.4129 -11.3917 -11.3917 -11.3872 -11.3872 -11.3806 -11.3806 -7.8960 -7.8960 -7.8263 -7.8263 -7.4638 -7.4638 -7.4495 -7.4495 -7.1005 -7.1005 -7.0817 -7.0817 -6.7736 -6.7736 -6.7509 -6.7509 -0.4391 -0.4391 -0.2031 -0.2031 0.1713 0.1713 0.4201 0.4201 1.0936 1.0936 1.1522 1.1522 1.3729 1.3729 1.4246 1.4246 2.0879 2.0879 2.3140 2.3140 2.6001 2.6001 2.7915 2.7915 2.8455 2.8455 3.1563 3.1563 3.4151 3.4151 3.5141 3.5141 3.6071 3.6071 3.7340 3.7340 3.8007 3.8007 3.8198 3.8198 3.8873 3.8873 3.9900 3.9900 4.0480 4.0480 4.1733 4.1733 8.0056 8.0056 8.2328 8.2328 8.4654 8.4654 8.5994 8.5994 9.0113 9.0113 9.1347 9.1347 9.2590 9.2590 9.3733 9.3733 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4330 0.0000 ( 10591 PWs) bands (ev): -29.7001 -29.7001 -29.6998 -29.6998 -12.5300 -12.5300 -12.5203 -12.5203 -11.4231 -11.4231 -11.3979 -11.3979 -11.3837 -11.3837 -11.3795 -11.3795 -7.9801 -7.9801 -7.8180 -7.8180 -7.3506 -7.3506 -7.3117 -7.3117 -7.1828 -7.1828 -7.1243 -7.1243 -6.8762 -6.8762 -6.6329 -6.6329 -0.2405 -0.2405 -0.2196 -0.2196 -0.1552 -0.1552 0.2250 0.2250 1.1665 1.1665 1.3078 1.3078 1.5832 1.5832 1.8003 1.8003 1.9727 1.9727 2.2751 2.2751 2.3653 2.3653 2.7164 2.7164 2.8680 2.8680 3.0670 3.0670 3.2413 3.2413 3.3683 3.3683 3.5306 3.5306 3.6162 3.6162 3.6801 3.6801 3.7101 3.7101 3.8339 3.8339 4.0206 4.0206 4.2674 4.2674 4.5198 4.5198 8.1696 8.1696 8.2620 8.2620 8.4132 8.4132 8.7648 8.7648 8.7887 8.7887 8.8918 8.8918 8.9654 8.9654 9.1166 9.1166 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4330 0.1923 ( 10597 PWs) bands (ev): -29.7001 -29.7001 -29.6999 -29.6999 -12.5276 -12.5276 -12.5225 -12.5225 -11.4136 -11.4136 -11.3970 -11.3970 -11.3893 -11.3893 -11.3849 -11.3849 -7.9447 -7.9447 -7.8559 -7.8559 -7.3502 -7.3502 -7.3181 -7.3181 -7.1912 -7.1912 -7.1338 -7.1338 -6.8007 -6.8007 -6.6803 -6.6803 -0.2140 -0.2140 -0.2023 -0.2023 -0.1193 -0.1193 0.0758 0.0758 0.9824 0.9824 1.2215 1.2215 1.8238 1.8238 1.9054 1.9054 2.0868 2.0868 2.4442 2.4442 2.5342 2.5342 2.6751 2.6751 2.8178 2.8178 3.0731 3.0731 3.1476 3.1476 3.3839 3.3839 3.4417 3.4417 3.5308 3.5308 3.6518 3.6518 3.7635 3.7635 3.8661 3.8661 3.9779 3.9779 4.1636 4.1636 4.3054 4.3054 8.0272 8.0272 8.3178 8.3178 8.4209 8.4209 8.8145 8.8145 8.9281 8.9281 8.9441 8.9441 9.0745 9.0746 9.3879 9.3880 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1456-0.0000 ( 10571 PWs) bands (ev): -29.7002 -29.7002 -29.6998 -29.6998 -12.5287 -12.5287 -12.5180 -12.5180 -11.4239 -11.4239 -11.3905 -11.3905 -11.3805 -11.3805 -11.3772 -11.3772 -8.2329 -8.2329 -7.9799 -7.9799 -7.2019 -7.2019 -7.1003 -7.1003 -7.0811 -7.0811 -7.0317 -7.0317 -6.9634 -6.9634 -6.5753 -6.5753 -0.5739 -0.5739 -0.2212 -0.2212 0.1190 0.1190 0.2602 0.2602 0.8324 0.8324 1.5740 1.5740 1.6105 1.6105 1.9127 1.9127 2.0359 2.0359 2.0557 2.0557 2.1169 2.1169 2.6923 2.6923 2.8608 2.8608 2.9323 2.9323 2.9598 2.9598 3.3167 3.3167 3.4677 3.4677 3.5291 3.5291 3.7036 3.7036 3.7603 3.7603 3.8634 3.8634 3.9797 3.9797 4.1739 4.1739 4.7363 4.7363 8.1731 8.1731 8.5015 8.5015 8.5105 8.5105 8.7473 8.7473 8.7891 8.7891 8.9095 8.9095 9.1326 9.1326 9.6316 9.6318 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1456 0.1923 ( 10556 PWs) bands (ev): -29.7001 -29.7001 -29.6999 -29.6999 -12.5260 -12.5260 -12.5205 -12.5205 -11.4136 -11.4136 -11.3925 -11.3925 -11.3864 -11.3864 -11.3805 -11.3805 -8.1768 -8.1768 -8.0517 -8.0517 -7.1899 -7.1899 -7.1529 -7.1529 -7.0719 -7.0719 -7.0483 -7.0483 -6.8255 -6.8255 -6.6482 -6.6482 -0.5026 -0.5026 -0.3306 -0.3306 0.1205 0.1205 0.1870 0.1870 0.9494 0.9494 1.2911 1.2911 1.8376 1.8376 1.9303 1.9303 2.0071 2.0071 2.3248 2.3248 2.3440 2.3440 2.4598 2.4598 2.6985 2.6985 2.8722 2.8722 3.1622 3.1622 3.2214 3.2214 3.5080 3.5080 3.6220 3.6220 3.6983 3.6983 3.7500 3.7500 3.8471 3.8471 3.9275 3.9275 4.1878 4.1878 4.4083 4.4083 8.3712 8.3712 8.4608 8.4608 8.6444 8.6444 8.7817 8.7817 8.8418 8.8418 9.1291 9.1291 9.3108 9.3108 9.3321 9.3322 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2836 0.0000 ( 10586 PWs) bands (ev): -29.7002 -29.7002 -29.6998 -29.6998 -12.5284 -12.5284 -12.5183 -12.5183 -11.4230 -11.4230 -11.3937 -11.3937 -11.3778 -11.3778 -11.3769 -11.3769 -7.9264 -7.9264 -7.7764 -7.7764 -7.5205 -7.5205 -7.4415 -7.4415 -7.1124 -7.1124 -7.0196 -7.0196 -6.8034 -6.8034 -6.7413 -6.7413 -0.4433 -0.4433 -0.2421 -0.2421 0.2385 0.2385 0.2774 0.2774 1.2163 1.2163 1.2173 1.2173 1.3129 1.3129 1.5259 1.5259 2.1980 2.1980 2.2830 2.2830 2.6127 2.6127 2.7925 2.7925 2.8175 2.8175 3.1612 3.1612 3.2244 3.2244 3.4422 3.4422 3.5000 3.5000 3.5690 3.5690 3.6593 3.6593 3.9010 3.9010 4.0005 4.0005 4.0353 4.0353 4.2029 4.2029 4.2339 4.2339 7.8701 7.8701 8.4649 8.4649 8.7600 8.7600 8.7819 8.7819 8.8249 8.8249 8.9455 8.9455 9.3422 9.3422 9.3672 9.3672 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2836 0.1923 ( 10580 PWs) bands (ev): -29.7001 -29.7001 -29.6999 -29.6999 -12.5258 -12.5258 -12.5208 -12.5208 -11.4133 -11.4133 -11.3955 -11.3955 -11.3835 -11.3835 -11.3798 -11.3798 -7.9040 -7.9040 -7.7730 -7.7730 -7.5553 -7.5553 -7.4484 -7.4484 -7.1121 -7.1121 -7.0196 -7.0196 -6.7893 -6.7893 -6.7364 -6.7364 -0.3809 -0.3809 -0.1645 -0.1645 0.0664 0.0664 0.0939 0.0939 1.2236 1.2236 1.2466 1.2466 1.4159 1.4159 1.5391 1.5391 2.3801 2.3801 2.4541 2.4541 2.6542 2.6542 2.7275 2.7275 2.9921 2.9921 3.1522 3.1522 3.2651 3.2651 3.3786 3.3786 3.4257 3.4257 3.5669 3.5669 3.6628 3.6628 3.8398 3.8398 3.8801 3.8801 3.9656 3.9656 4.0788 4.0788 4.1126 4.1126 7.9300 7.9300 8.3299 8.3299 8.3801 8.3801 8.6310 8.6310 9.2873 9.2873 9.3028 9.3028 9.4989 9.4990 9.5118 9.5119 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 0.0000 0.0000 0.0000 0.0000 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 0.0038 0.0000 ( 10591 PWs) bands (ev): -29.7001 -29.7001 -29.6998 -29.6998 -12.5300 -12.5300 -12.5203 -12.5203 -11.4231 -11.4231 -11.3979 -11.3979 -11.3837 -11.3837 -11.3795 -11.3795 -7.9801 -7.9801 -7.8180 -7.8180 -7.3506 -7.3506 -7.3117 -7.3117 -7.1828 -7.1828 -7.1243 -7.1243 -6.8762 -6.8762 -6.6329 -6.6329 -0.2405 -0.2405 -0.2196 -0.2196 -0.1552 -0.1552 0.2250 0.2250 1.1665 1.1665 1.3078 1.3078 1.5832 1.5832 1.8003 1.8003 1.9727 1.9727 2.2751 2.2751 2.3653 2.3653 2.7164 2.7164 2.8680 2.8680 3.0670 3.0670 3.2413 3.2413 3.3683 3.3683 3.5306 3.5306 3.6162 3.6162 3.6801 3.6801 3.7101 3.7101 3.8339 3.8339 4.0206 4.0206 4.2674 4.2674 4.5198 4.5198 8.1696 8.1696 8.2620 8.2620 8.4132 8.4132 8.7648 8.7648 8.7887 8.7887 8.8918 8.8918 8.9654 8.9654 9.1166 9.1166 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 0.0000 0.0000 0.0000 0.0000 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 0.0038 0.1923 ( 10597 PWs) bands (ev): -29.7001 -29.7001 -29.6999 -29.6999 -12.5276 -12.5276 -12.5225 -12.5225 -11.4136 -11.4136 -11.3970 -11.3970 -11.3893 -11.3893 -11.3849 -11.3849 -7.9447 -7.9447 -7.8559 -7.8559 -7.3502 -7.3502 -7.3181 -7.3181 -7.1912 -7.1912 -7.1338 -7.1338 -6.8007 -6.8007 -6.6803 -6.6803 -0.2140 -0.2140 -0.2023 -0.2023 -0.1193 -0.1193 0.0758 0.0758 0.9824 0.9824 1.2215 1.2215 1.8238 1.8238 1.9054 1.9054 2.0868 2.0868 2.4442 2.4442 2.5342 2.5342 2.6751 2.6751 2.8178 2.8178 3.0731 3.0731 3.1476 3.1476 3.3839 3.3839 3.4417 3.4417 3.5308 3.5308 3.6518 3.6518 3.7636 3.7636 3.8661 3.8661 3.9779 3.9779 4.1636 4.1636 4.3054 4.3054 8.0272 8.0272 8.3178 8.3178 8.4209 8.4209 8.8145 8.8145 8.9281 8.9281 8.9441 8.9441 9.0745 9.0745 9.3878 9.3878 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8584 0.0000 ( 10572 PWs) bands (ev): -29.7001 -29.7001 -29.6998 -29.6998 -12.5314 -12.5314 -12.5224 -12.5224 -11.4235 -11.4235 -11.4043 -11.4043 -11.3876 -11.3876 -11.3812 -11.3812 -7.9858 -7.9858 -7.8309 -7.8309 -7.3855 -7.3855 -7.2393 -7.2393 -7.1811 -7.1811 -7.1010 -7.1010 -6.9069 -6.9069 -6.5666 -6.5666 -0.7393 -0.7393 -0.3428 -0.3428 0.1462 0.1462 0.3113 0.3113 1.3328 1.3328 1.4431 1.4431 2.0101 2.0101 2.1364 2.1364 2.1840 2.1840 2.3682 2.3682 2.4419 2.4419 2.6533 2.6533 2.7121 2.7121 2.7393 2.7393 2.8273 2.8273 2.9302 2.9302 3.2673 3.2673 3.2918 3.2918 3.4790 3.4790 3.7825 3.7825 3.9255 3.9255 3.9495 3.9495 4.4641 4.4641 4.6625 4.6625 7.8884 7.8884 8.4704 8.4704 8.7361 8.7361 8.7984 8.7984 8.8275 8.8275 8.9410 8.9410 9.0417 9.0417 9.2680 9.2681 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8584 0.1923 ( 10580 PWs) bands (ev): -29.7000 -29.7000 -29.6999 -29.6999 -12.5290 -12.5290 -12.5246 -12.5246 -11.4146 -11.4146 -11.4024 -11.4024 -11.3916 -11.3916 -11.3888 -11.3888 -7.9514 -7.9514 -7.8746 -7.8746 -7.3490 -7.3490 -7.2759 -7.2759 -7.1747 -7.1747 -7.1447 -7.1447 -6.7932 -6.7932 -6.6334 -6.6334 -0.6600 -0.6600 -0.4672 -0.4672 0.1580 0.1580 0.2336 0.2336 1.4529 1.4529 1.6681 1.6681 1.7793 1.7793 2.1346 2.1346 2.1720 2.1720 2.3121 2.3121 2.4791 2.4791 2.7480 2.7480 2.7665 2.7665 2.8155 2.8155 2.9198 2.9198 3.0197 3.0197 3.1041 3.1041 3.2250 3.2250 3.6445 3.6445 3.7436 3.7436 3.8230 3.8230 4.0536 4.0536 4.2791 4.2791 4.3287 4.3287 8.1525 8.1525 8.6200 8.6200 8.6866 8.6866 8.7265 8.7265 8.9566 8.9566 8.9737 8.9737 9.0494 9.0494 9.1563 9.1563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1973 ev ! total energy = -328.42508433 Ry Harris-Foulkes estimate = -328.42508433 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -41.12078154 Ry hartree contribution = 51.10379480 Ry xc contribution = -99.38199503 Ry ewald contribution = -239.02610256 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SrxAlSe2x2.save init_run : 3.52s CPU 3.70s WALL ( 1 calls) electrons : 106.18s CPU 108.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.94s CPU 3.02s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 91.02s CPU 91.90s WALL ( 11 calls) sum_band : 13.30s CPU 14.28s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 1.80s CPU 2.75s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.40s WALL ( 460 calls) cegterg : 85.98s CPU 86.76s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.74s CPU 1.72s WALL ( 220 calls) addusdens : 1.23s CPU 2.12s WALL ( 11 calls) Called by *egterg: h_psi : 53.11s CPU 53.76s WALL ( 1123 calls) s_psi : 5.23s CPU 5.15s WALL ( 1123 calls) g_psi : 0.15s CPU 0.14s WALL ( 883 calls) cdiaghg : 18.08s CPU 18.31s WALL ( 1083 calls) cegterg:over : 4.18s CPU 4.15s WALL ( 883 calls) cegterg:upda : 3.56s CPU 3.66s WALL ( 883 calls) cegterg:last : 1.17s CPU 1.18s WALL ( 220 calls) cdiaghg:chol : 1.01s CPU 1.10s WALL ( 1083 calls) cdiaghg:inve : 0.78s CPU 0.81s WALL ( 1083 calls) cdiaghg:para : 1.46s CPU 1.46s WALL ( 2166 calls) Called by h_psi: h_psi:vloc : 41.58s CPU 42.13s WALL ( 1123 calls) h_psi:vnl : 11.33s CPU 11.42s WALL ( 1123 calls) add_vuspsi : 5.83s CPU 5.87s WALL ( 1123 calls) General routines calbec : 7.41s CPU 7.47s WALL ( 1343 calls) fft : 0.24s CPU 0.22s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 45.64s CPU 46.17s WALL ( 281612 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 15.73s CPU 15.96s WALL ( 282035 calls) PWSCF : 1m54.74s CPU 2m 0.35s WALL This run was terminated on: 19:17: 3 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=