Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:45:28 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 49 13 2889 2889 409 Max 50 50 14 2898 2898 418 Sum 3571 3571 973 208237 208237 29685 bravais-lattice index = 14 lattice parameter (alat) = 11.3950 a.u. unit-cell volume = 2153.4949 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.395048 celldm(2)= 1.081095 celldm(3)= 1.346269 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 1.081095 0.000000 ) a(3) = ( 0.000000 0.000000 1.346269 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.924988 -0.000000 ) b(3) = ( 0.000000 0.000000 0.742794 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6731343 ) 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 ) ( 0.5405473 ) ( 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5405473 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6731343 ) 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6731343 ) 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 ) ( 0.5405473 ) ( 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 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5405473 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6731343 ) 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 0.2475979), wk = 0.0416667 k( 3) = ( 0.0000000 0.2312471 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2312471 0.2475979), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4624942 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4624942 0.2475979), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2475979), wk = 0.0833333 k( 9) = ( 0.2500000 0.2312471 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2312471 0.2475979), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4624942 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4624942 0.2475979), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2475979), wk = 0.0416667 k( 15) = ( -0.5000000 0.2312471 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2312471 0.2475979), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4624942 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4624942 0.2475979), 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: 208237 G-vectors FFT dimensions: ( 72, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 732, 106) NL pseudopotentials 2.28 Mb ( 366, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2894) G-vector shells 0.01 Mb ( 1472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.74 Mb ( 732, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.32 Mb ( 408, 2, 106) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 87.82771, renormalised to 88.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 113.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 total cpu time spent up to now is 30.9 secs total energy = -471.08810274 Ry Harris-Foulkes estimate = -472.42713928 Ry estimated scf accuracy < 2.14771457 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 4.1 total cpu time spent up to now is 46.7 secs total energy = -471.64296119 Ry Harris-Foulkes estimate = -471.73263317 Ry estimated scf accuracy < 0.15005350 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 8.6 total cpu time spent up to now is 69.2 secs total energy = -471.69415715 Ry Harris-Foulkes estimate = -471.69401567 Ry estimated scf accuracy < 0.00433553 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-06, avg # of iterations = 9.7 total cpu time spent up to now is 94.5 secs total energy = -471.69590339 Ry Harris-Foulkes estimate = -471.69582316 Ry estimated scf accuracy < 0.00042523 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-07, avg # of iterations = 4.5 total cpu time spent up to now is 112.1 secs total energy = -471.69607205 Ry Harris-Foulkes estimate = -471.69607516 Ry estimated scf accuracy < 0.00005198 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-08, avg # of iterations = 3.9 total cpu time spent up to now is 129.2 secs total energy = -471.69609239 Ry Harris-Foulkes estimate = -471.69609253 Ry estimated scf accuracy < 0.00000233 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 4.3 total cpu time spent up to now is 150.9 secs total energy = -471.69609445 Ry Harris-Foulkes estimate = -471.69609437 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-11, avg # of iterations = 4.6 total cpu time spent up to now is 170.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25985 PWs) bands (ev): -33.8702 -33.8702 -33.8698 -33.8698 -33.8147 -33.8147 -33.8144 -33.8144 -15.4614 -15.4614 -15.4548 -15.4548 -15.2451 -15.2451 -15.2393 -15.2393 -15.0179 -15.0179 -15.0159 -15.0159 -14.8396 -14.8396 -14.8322 -14.8322 -14.7284 -14.7284 -14.7254 -14.7254 -14.5812 -14.5812 -14.5804 -14.5804 -14.3494 -14.3494 -14.3165 -14.3165 -13.6026 -13.6026 -13.5884 -13.5884 -4.0087 -4.0087 -3.9181 -3.9181 -3.0342 -3.0342 -2.7565 -2.7565 -2.3112 -2.3112 -2.1705 -2.1705 -2.0524 -2.0524 -1.5438 -1.5438 -1.3420 -1.3420 -1.0307 -1.0307 -0.2758 -0.2758 -0.2192 -0.2192 1.9887 1.9887 2.6662 2.6662 4.2132 4.2132 4.2982 4.2982 4.4388 4.4388 4.9114 4.9114 4.9788 4.9788 5.0810 5.0810 5.2633 5.2633 5.4316 5.4316 5.5702 5.5702 5.8349 5.8349 7.3388 7.3388 8.1529 8.1529 8.7257 8.7258 8.8648 8.8648 9.2497 9.2497 9.2749 9.2750 9.5718 9.5718 9.6250 9.6250 9.9223 9.9237 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 0.2476 ( 26014 PWs) bands (ev): -33.8701 -33.8701 -33.8699 -33.8699 -33.8146 -33.8146 -33.8145 -33.8145 -15.4597 -15.4597 -15.4564 -15.4564 -15.2438 -15.2438 -15.2409 -15.2409 -15.0174 -15.0174 -15.0164 -15.0164 -14.8385 -14.8385 -14.8348 -14.8348 -14.7281 -14.7281 -14.7265 -14.7265 -14.5814 -14.5814 -14.5810 -14.5810 -14.3392 -14.3392 -14.3229 -14.3229 -13.5992 -13.5992 -13.5921 -13.5921 -3.9849 -3.9849 -3.9396 -3.9396 -2.9738 -2.9738 -2.8367 -2.8367 -2.2740 -2.2740 -2.2058 -2.2058 -1.9544 -1.9544 -1.7162 -1.7162 -1.2434 -1.2434 -1.0980 -1.0980 -0.2676 -0.2676 -0.2416 -0.2416 2.3091 2.3091 2.6512 2.6512 4.1988 4.1988 4.3255 4.3255 4.5480 4.5480 4.7991 4.7991 4.8918 4.8918 4.9704 4.9704 5.0958 5.0958 5.4048 5.4048 5.5999 5.5999 5.6039 5.6039 7.5646 7.5646 7.9672 7.9672 8.6225 8.6225 8.6760 8.6760 9.3637 9.3637 9.5598 9.5599 9.6944 9.6944 9.7592 9.7592 9.9197 9.9199 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 0.2312-0.0000 ( 25995 PWs) bands (ev): -33.8621 -33.8621 -33.8618 -33.8618 -33.8229 -33.8229 -33.8226 -33.8226 -15.4068 -15.4068 -15.4015 -15.4015 -15.2528 -15.2528 -15.2486 -15.2486 -15.0068 -15.0068 -15.0057 -15.0057 -14.8545 -14.8545 -14.8498 -14.8498 -14.7344 -14.7344 -14.7337 -14.7337 -14.6468 -14.6468 -14.6439 -14.6439 -14.2321 -14.2321 -14.2048 -14.2048 -13.7165 -13.7165 -13.7000 -13.7000 -3.7039 -3.7039 -3.6557 -3.6557 -3.0274 -3.0274 -2.7947 -2.7947 -2.2753 -2.2753 -2.1297 -2.1297 -1.9273 -1.9273 -1.5139 -1.5139 -1.4697 -1.4697 -1.1472 -1.1472 -0.7062 -0.7062 -0.6895 -0.6895 2.3141 2.3141 2.9328 2.9328 4.1033 4.1033 4.3504 4.3504 4.4469 4.4469 4.4740 4.4740 4.7224 4.7224 4.9656 4.9656 5.3469 5.3469 5.4539 5.4539 5.6523 5.6523 5.7708 5.7708 7.6213 7.6213 8.3710 8.3710 8.9562 8.9562 9.0554 9.0554 9.0739 9.0739 9.3768 9.3768 9.5701 9.5702 9.7587 9.7587 9.7654 9.7655 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 0.2312 0.2476 ( 26049 PWs) bands (ev): -33.8620 -33.8620 -33.8619 -33.8619 -33.8228 -33.8228 -33.8227 -33.8227 -15.4055 -15.4055 -15.4028 -15.4028 -15.2519 -15.2519 -15.2496 -15.2496 -15.0070 -15.0070 -15.0056 -15.0056 -14.8549 -14.8549 -14.8499 -14.8499 -14.7362 -14.7362 -14.7329 -14.7329 -14.6463 -14.6463 -14.6448 -14.6448 -14.2241 -14.2241 -14.2105 -14.2105 -13.7123 -13.7123 -13.7041 -13.7041 -3.6922 -3.6922 -3.6640 -3.6640 -2.9807 -2.9807 -2.8535 -2.8535 -2.2422 -2.2422 -2.1559 -2.1559 -1.8519 -1.8519 -1.6522 -1.6522 -1.3864 -1.3864 -1.2282 -1.2282 -0.7018 -0.7018 -0.6945 -0.6945 2.6050 2.6050 2.9257 2.9257 4.2268 4.2268 4.3325 4.3325 4.4330 4.4330 4.4725 4.4725 4.7241 4.7241 4.7760 4.7760 5.2660 5.2660 5.3506 5.3506 5.5636 5.5636 5.6878 5.6878 7.7738 7.7739 8.1067 8.1067 8.8918 8.8918 8.9151 8.9151 9.1060 9.1060 9.3069 9.3069 9.6482 9.6482 9.8285 9.8285 9.9176 9.9177 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 = 0.0000-0.4625 0.0000 ( 26068 PWs) bands (ev): -33.8426 -33.8426 -33.8426 -33.8426 -33.8423 -33.8423 -33.8423 -33.8423 -15.3048 -15.3048 -15.3048 -15.3048 -15.3021 -15.3021 -15.3021 -15.3021 -14.9386 -14.9386 -14.9386 -14.9386 -14.9357 -14.9357 -14.9357 -14.9357 -14.7205 -14.7205 -14.7205 -14.7205 -14.7143 -14.7143 -14.7143 -14.7143 -13.9774 -13.9774 -13.9774 -13.9774 -13.9559 -13.9559 -13.9559 -13.9559 -3.2012 -3.2012 -3.2012 -3.2012 -3.0955 -3.0955 -3.0955 -3.0955 -1.9580 -1.9580 -1.9580 -1.9580 -1.7908 -1.7908 -1.7908 -1.7908 -1.4708 -1.4708 -1.4708 -1.4708 -1.1727 -1.1727 -1.1727 -1.1727 3.0868 3.0868 3.0868 3.0868 3.6333 3.6333 3.6333 3.6333 4.6972 4.6972 4.6972 4.6972 4.8160 4.8160 4.8160 4.8160 5.3234 5.3234 5.3234 5.3234 5.6196 5.6196 5.6196 5.6196 8.3067 8.3067 8.3067 8.3067 8.9510 8.9510 8.9510 8.9510 9.7193 9.7193 9.7195 9.7196 9.7327 9.7328 9.7330 9.7331 9.8190 9.8190 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 = 0.0000-0.4625 0.2476 ( 26014 PWs) bands (ev): -33.8425 -33.8425 -33.8425 -33.8425 -33.8423 -33.8423 -33.8423 -33.8423 -15.3059 -15.3059 -15.3054 -15.3054 -15.3015 -15.3015 -15.3010 -15.3010 -14.9394 -14.9394 -14.9392 -14.9392 -14.9351 -14.9351 -14.9350 -14.9350 -14.7212 -14.7212 -14.7198 -14.7198 -14.7156 -14.7156 -14.7142 -14.7142 -13.9755 -13.9755 -13.9745 -13.9745 -13.9579 -13.9579 -13.9569 -13.9569 -3.1912 -3.1912 -3.1785 -3.1785 -3.1178 -3.1178 -3.1036 -3.1036 -1.9403 -1.9403 -1.8813 -1.8813 -1.8555 -1.8555 -1.7952 -1.7952 -1.4779 -1.4779 -1.4379 -1.4379 -1.2508 -1.2508 -1.2096 -1.2096 3.3127 3.3127 3.3411 3.3411 3.6386 3.6386 3.6559 3.6559 4.5338 4.5338 4.5416 4.5416 4.7111 4.7111 4.7578 4.7578 5.3602 5.3602 5.3823 5.3823 5.5081 5.5081 5.5614 5.5614 8.1944 8.1944 8.1961 8.1961 8.9852 8.9852 8.9929 8.9929 9.5124 9.5126 9.5231 9.5233 9.5930 9.5932 9.5983 9.5984 9.8339 9.8342 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 ( 26038 PWs) bands (ev): -33.8701 -33.8701 -33.8699 -33.8699 -33.8147 -33.8147 -33.8145 -33.8145 -15.4760 -15.4760 -15.4715 -15.4715 -15.2649 -15.2649 -15.2615 -15.2615 -15.0184 -15.0184 -15.0173 -15.0173 -14.8572 -14.8572 -14.8529 -14.8529 -14.7291 -14.7291 -14.7269 -14.7269 -14.5831 -14.5831 -14.5827 -14.5827 -14.2293 -14.2293 -14.2073 -14.2073 -13.6491 -13.6491 -13.6401 -13.6401 -3.9520 -3.9520 -3.8854 -3.8854 -3.0980 -3.0980 -2.9223 -2.9223 -2.2407 -2.2407 -2.1363 -2.1363 -2.0034 -2.0034 -1.7052 -1.7052 -1.2646 -1.2646 -1.0262 -1.0262 -0.3263 -0.3263 -0.2846 -0.2846 2.3657 2.3657 2.8551 2.8551 4.1043 4.1043 4.1602 4.1602 4.4118 4.4118 4.7923 4.7923 4.9154 4.9154 4.9282 4.9282 5.2956 5.2956 5.3772 5.3772 5.7219 5.7219 5.7797 5.7797 7.6648 7.6648 8.1950 8.1950 8.2857 8.2857 8.8536 8.8536 8.9510 8.9510 9.3160 9.3160 9.4346 9.4346 9.6139 9.6140 9.6244 9.6244 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 0.2476 ( 26048 PWs) bands (ev): -33.8701 -33.8701 -33.8699 -33.8699 -33.8146 -33.8146 -33.8145 -33.8145 -15.4749 -15.4749 -15.4727 -15.4727 -15.2641 -15.2641 -15.2625 -15.2625 -15.0182 -15.0182 -15.0176 -15.0176 -14.8565 -14.8565 -14.8544 -14.8544 -14.7287 -14.7287 -14.7276 -14.7276 -14.5832 -14.5832 -14.5829 -14.5829 -14.2225 -14.2225 -14.2116 -14.2116 -13.6471 -13.6471 -13.6425 -13.6425 -3.9342 -3.9342 -3.9009 -3.9009 -3.0718 -3.0718 -2.9851 -2.9851 -2.2013 -2.2013 -2.1445 -2.1445 -1.9474 -1.9474 -1.7933 -1.7933 -1.1920 -1.1920 -1.0762 -1.0762 -0.3176 -0.3176 -0.2966 -0.2966 2.5794 2.5794 2.8408 2.8408 3.9591 3.9591 4.1181 4.1181 4.4258 4.4258 4.6082 4.6082 4.6669 4.6669 4.9226 4.9226 5.4621 5.4621 5.6810 5.6810 5.6938 5.6938 5.8277 5.8277 7.8354 7.8354 8.0458 8.0458 8.2534 8.2534 8.5534 8.5534 8.8038 8.8038 9.1529 9.1530 9.3176 9.3176 9.3831 9.3831 9.7195 9.7195 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 0.2312-0.0000 ( 26025 PWs) bands (ev): -33.8621 -33.8621 -33.8618 -33.8618 -33.8228 -33.8228 -33.8226 -33.8226 -15.4197 -15.4197 -15.4161 -15.4161 -15.2661 -15.2661 -15.2636 -15.2636 -15.0087 -15.0087 -15.0082 -15.0082 -14.8677 -14.8677 -14.8646 -14.8646 -14.7364 -14.7364 -14.7351 -14.7351 -14.6440 -14.6440 -14.6421 -14.6421 -14.1479 -14.1479 -14.1287 -14.1287 -13.7423 -13.7423 -13.7313 -13.7313 -3.6818 -3.6818 -3.6493 -3.6493 -3.0587 -3.0587 -2.9057 -2.9057 -2.2320 -2.2320 -2.1284 -2.1284 -1.9037 -1.9037 -1.6284 -1.6284 -1.4374 -1.4374 -1.1807 -1.1807 -0.7129 -0.7129 -0.6673 -0.6673 2.6579 2.6579 3.1175 3.1175 4.1267 4.1267 4.1623 4.1623 4.4088 4.4088 4.6488 4.6488 4.7630 4.7630 4.9113 4.9113 5.1136 5.1136 5.3600 5.3600 5.6339 5.6339 5.6897 5.6897 7.9023 7.9023 8.3162 8.3162 8.3643 8.3643 8.8463 8.8463 8.9783 8.9783 9.4058 9.4059 9.4500 9.4501 9.5454 9.5454 9.7646 9.7646 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 0.2312 0.2476 ( 26018 PWs) bands (ev): -33.8620 -33.8620 -33.8619 -33.8619 -33.8228 -33.8228 -33.8227 -33.8227 -15.4189 -15.4189 -15.4171 -15.4171 -15.2656 -15.2656 -15.2643 -15.2643 -15.0090 -15.0090 -15.0080 -15.0080 -14.8678 -14.8678 -14.8648 -14.8648 -14.7369 -14.7369 -14.7350 -14.7350 -14.6436 -14.6436 -14.6427 -14.6427 -14.1422 -14.1422 -14.1325 -14.1325 -13.7395 -13.7395 -13.7341 -13.7341 -3.6751 -3.6751 -3.6554 -3.6554 -3.0357 -3.0357 -2.9524 -2.9524 -2.2060 -2.2060 -2.1483 -2.1483 -1.8479 -1.8479 -1.7110 -1.7110 -1.3582 -1.3582 -1.2303 -1.2303 -0.7006 -0.7006 -0.6771 -0.6771 2.8525 2.8525 3.1065 3.1065 3.9854 3.9854 4.1265 4.1265 4.4715 4.4715 4.5603 4.5603 4.6473 4.6473 4.7924 4.7924 5.2555 5.2555 5.4271 5.4271 5.6506 5.6506 5.7440 5.7440 8.0510 8.0510 8.1946 8.1946 8.2780 8.2780 8.5854 8.5854 8.9568 8.9568 9.2092 9.2092 9.4793 9.4794 9.5150 9.5150 9.8533 9.8535 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 = 0.2500-0.4625 0.0000 ( 25980 PWs) bands (ev): -33.8425 -33.8425 -33.8425 -33.8425 -33.8423 -33.8423 -33.8423 -33.8423 -15.3145 -15.3145 -15.3145 -15.3145 -15.3117 -15.3117 -15.3117 -15.3117 -14.9453 -14.9453 -14.9453 -14.9453 -14.9392 -14.9392 -14.9392 -14.9392 -14.7220 -14.7220 -14.7220 -14.7220 -14.7162 -14.7162 -14.7162 -14.7162 -13.9523 -13.9523 -13.9523 -13.9523 -13.9372 -13.9372 -13.9372 -13.9372 -3.2225 -3.2225 -3.2225 -3.2225 -3.1463 -3.1463 -3.1463 -3.1463 -1.9613 -1.9613 -1.9613 -1.9613 -1.7992 -1.7992 -1.7992 -1.7992 -1.4168 -1.4168 -1.4168 -1.4168 -1.2106 -1.2106 -1.2106 -1.2106 3.3740 3.3740 3.3740 3.3740 3.7551 3.7551 3.7551 3.7551 4.5633 4.5633 4.5633 4.5633 4.8043 4.8043 4.8043 4.8043 5.3577 5.3577 5.3577 5.3577 5.3979 5.3979 5.3979 5.3979 8.3516 8.3516 8.3516 8.3516 8.6659 8.6659 8.6659 8.6659 9.2191 9.2192 9.2192 9.2192 9.3838 9.3838 9.3839 9.3840 10.0720 10.0721 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 = 0.2500-0.4625 0.2476 ( 25998 PWs) bands (ev): -33.8425 -33.8425 -33.8425 -33.8425 -33.8423 -33.8423 -33.8423 -33.8423 -15.3153 -15.3153 -15.3150 -15.3150 -15.3113 -15.3113 -15.3110 -15.3110 -14.9459 -14.9459 -14.9457 -14.9457 -14.9388 -14.9388 -14.9387 -14.9387 -14.7223 -14.7223 -14.7218 -14.7218 -14.7168 -14.7168 -14.7163 -14.7163 -13.9508 -13.9508 -13.9502 -13.9502 -13.9385 -13.9385 -13.9378 -13.9378 -3.2209 -3.2209 -3.2119 -3.2119 -3.1644 -3.1644 -3.1541 -3.1541 -1.9368 -1.9368 -1.9319 -1.9319 -1.8274 -1.8274 -1.8270 -1.8270 -1.4099 -1.4099 -1.3723 -1.3723 -1.2500 -1.2500 -1.2179 -1.2179 3.4826 3.4826 3.5069 3.5069 3.7552 3.7552 3.7838 3.7838 4.4535 4.4535 4.4588 4.4588 4.7030 4.7030 4.7031 4.7031 5.3506 5.3506 5.3593 5.3593 5.4489 5.4489 5.4701 5.4701 8.2783 8.2783 8.2819 8.2819 8.6989 8.6989 8.7060 8.7060 9.1552 9.1552 9.1580 9.1580 9.5391 9.5392 9.5431 9.5432 9.9552 9.9559 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 ( 26012 PWs) bands (ev): -33.8700 -33.8700 -33.8700 -33.8700 -33.8145 -33.8145 -33.8145 -33.8145 -15.4925 -15.4925 -15.4925 -15.4925 -15.2787 -15.2787 -15.2787 -15.2787 -15.0183 -15.0183 -15.0183 -15.0183 -14.8673 -14.8673 -14.8673 -14.8673 -14.7285 -14.7285 -14.7285 -14.7285 -14.5838 -14.5838 -14.5838 -14.5838 -14.0973 -14.0973 -14.0973 -14.0973 -13.7118 -13.7118 -13.7118 -13.7118 -3.8714 -3.8714 -3.8714 -3.8714 -3.1171 -3.1171 -3.1171 -3.1171 -2.1296 -2.1296 -2.1296 -2.1296 -1.9096 -1.9096 -1.9096 -1.9096 -1.1125 -1.1125 -1.1125 -1.1125 -0.3636 -0.3636 -0.3636 -0.3636 2.9252 2.9252 2.9252 2.9252 4.1060 4.1060 4.1060 4.1060 4.4957 4.4957 4.4957 4.4957 4.5301 4.5301 4.5301 4.5301 5.5806 5.5806 5.5806 5.5806 5.7870 5.7870 5.7870 5.7870 7.9694 7.9694 7.9694 7.9694 8.3068 8.3068 8.3068 8.3068 8.9673 8.9673 8.9673 8.9673 9.5630 9.5630 9.5630 9.5630 10.0527 10.0527 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 0.2476 ( 26042 PWs) bands (ev): -33.8700 -33.8700 -33.8700 -33.8700 -33.8145 -33.8145 -33.8145 -33.8145 -15.4926 -15.4926 -15.4926 -15.4926 -15.2788 -15.2788 -15.2788 -15.2788 -15.0183 -15.0183 -15.0183 -15.0183 -14.8675 -14.8675 -14.8675 -14.8675 -14.7286 -14.7286 -14.7286 -14.7286 -14.5838 -14.5838 -14.5838 -14.5838 -14.0963 -14.0963 -14.0963 -14.0963 -13.7121 -13.7121 -13.7121 -13.7121 -3.8699 -3.8699 -3.8699 -3.8699 -3.1426 -3.1426 -3.1426 -3.1426 -2.1007 -2.1007 -2.1007 -2.1007 -1.9155 -1.9155 -1.9155 -1.9155 -1.0963 -1.0963 -1.0963 -1.0963 -0.3615 -0.3615 -0.3615 -0.3615 2.9695 2.9695 2.9695 2.9695 3.8165 3.8165 3.8165 3.8165 4.3641 4.3641 4.3641 4.3641 4.7151 4.7151 4.7151 4.7151 5.8510 5.8510 5.8510 5.8510 5.9240 5.9240 5.9240 5.9240 7.8254 7.8254 7.8254 7.8254 8.3194 8.3194 8.3194 8.3194 8.5700 8.5700 8.5700 8.5700 9.5798 9.5798 9.5798 9.5798 10.0070 10.0070 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 0.2312 0.0000 ( 26020 PWs) bands (ev): -33.8619 -33.8619 -33.8619 -33.8619 -33.8227 -33.8227 -33.8227 -33.8227 -15.4343 -15.4343 -15.4339 -15.4339 -15.2756 -15.2756 -15.2753 -15.2753 -15.0104 -15.0104 -15.0102 -15.0102 -14.8772 -14.8772 -14.8757 -14.8757 -14.7375 -14.7375 -14.7362 -14.7362 -14.6423 -14.6423 -14.6409 -14.6409 -14.0504 -14.0504 -14.0500 -14.0500 -13.7781 -13.7781 -13.7776 -13.7776 -3.6599 -3.6599 -3.6449 -3.6449 -3.0557 -3.0557 -3.0406 -3.0406 -2.1833 -2.1833 -2.1260 -2.1260 -1.8184 -1.8184 -1.8170 -1.8170 -1.3195 -1.3195 -1.2861 -1.2861 -0.7166 -0.7166 -0.6581 -0.6581 3.2041 3.2041 3.2063 3.2063 4.1487 4.1487 4.1859 4.1859 4.4681 4.4681 4.4893 4.4893 4.5834 4.5834 4.6037 4.6037 5.2170 5.2170 5.2424 5.2424 5.6884 5.6884 5.6902 5.6902 8.1109 8.1109 8.1126 8.1126 8.5140 8.5140 8.5223 8.5223 8.7971 8.7971 8.8159 8.8159 9.4901 9.4901 9.4944 9.4945 10.0124 10.0133 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 0.2312 0.2476 ( 26020 PWs) bands (ev): -33.8619 -33.8619 -33.8619 -33.8619 -33.8227 -33.8227 -33.8227 -33.8227 -15.4343 -15.4343 -15.4341 -15.4341 -15.2756 -15.2756 -15.2755 -15.2755 -15.0104 -15.0104 -15.0103 -15.0103 -14.8770 -14.8770 -14.8762 -14.8762 -14.7373 -14.7373 -14.7366 -14.7366 -14.6420 -14.6420 -14.6413 -14.6413 -14.0495 -14.0495 -14.0493 -14.0493 -13.7780 -13.7780 -13.7778 -13.7778 -3.6579 -3.6579 -3.6504 -3.6504 -3.0678 -3.0678 -3.0608 -3.0608 -2.1690 -2.1690 -2.1426 -2.1426 -1.8088 -1.8088 -1.8070 -1.8070 -1.2883 -1.2883 -1.2721 -1.2721 -0.6971 -0.6971 -0.6675 -0.6675 3.2338 3.2338 3.2350 3.2350 3.8701 3.8701 3.8781 3.8781 4.4770 4.4770 4.5006 4.5006 4.6368 4.6368 4.6611 4.6611 5.4795 5.4795 5.4827 5.4827 5.7305 5.7305 5.7364 5.7364 8.0901 8.0901 8.0925 8.0925 8.4252 8.4252 8.4408 8.4408 8.6781 8.6781 8.6996 8.6996 9.4417 9.4418 9.4430 9.4430 9.9627 9.9688 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 =-0.5000-0.4625 0.0000 ( 26024 PWs) bands (ev): -33.8424 -33.8424 -33.8424 -33.8424 -33.8424 -33.8424 -33.8424 -33.8424 -15.3229 -15.3229 -15.3229 -15.3229 -15.3227 -15.3227 -15.3227 -15.3227 -14.9473 -14.9473 -14.9473 -14.9473 -14.9465 -14.9465 -14.9465 -14.9465 -14.7213 -14.7213 -14.7213 -14.7213 -14.7197 -14.7197 -14.7197 -14.7197 -13.9237 -13.9237 -13.9237 -13.9237 -13.9231 -13.9231 -13.9231 -13.9231 -3.2341 -3.2341 -3.2341 -3.2341 -3.2045 -3.2045 -3.2045 -3.2045 -1.9451 -1.9451 -1.9451 -1.9451 -1.8246 -1.8246 -1.8246 -1.8246 -1.3533 -1.3533 -1.3533 -1.3533 -1.2634 -1.2634 -1.2634 -1.2634 3.8860 3.8860 3.8860 3.8860 3.8890 3.8890 3.8890 3.8890 4.4367 4.4367 4.4367 4.4367 4.4384 4.4384 4.4384 4.4384 5.3427 5.3427 5.3427 5.3427 5.3596 5.3596 5.3596 5.3596 8.4691 8.4691 8.4691 8.4691 8.4772 8.4772 8.4772 8.4772 9.1265 9.1266 9.1267 9.1268 9.1282 9.1282 9.1282 9.1283 9.8148 9.8174 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 =-0.5000-0.4625 0.2476 ( 25992 PWs) bands (ev): -33.8424 -33.8424 -33.8424 -33.8424 -33.8424 -33.8424 -33.8424 -33.8424 -15.3238 -15.3238 -15.3237 -15.3237 -15.3221 -15.3221 -15.3220 -15.3220 -14.9490 -14.9490 -14.9486 -14.9486 -14.9453 -14.9453 -14.9449 -14.9449 -14.7219 -14.7219 -14.7211 -14.7211 -14.7202 -14.7202 -14.7193 -14.7193 -13.9233 -13.9233 -13.9231 -13.9231 -13.9230 -13.9230 -13.9228 -13.9228 -3.2409 -3.2409 -3.2269 -3.2269 -3.2266 -3.2266 -3.2115 -3.2115 -1.9509 -1.9509 -1.8975 -1.8975 -1.8881 -1.8881 -1.8255 -1.8255 -1.3384 -1.3384 -1.2897 -1.2897 -1.2768 -1.2768 -1.2396 -1.2396 3.7768 3.7768 3.7858 3.7858 3.7879 3.7879 3.8006 3.8006 4.5022 4.5022 4.5171 4.5171 4.5194 4.5194 4.5313 4.5313 5.3570 5.3570 5.3620 5.3620 5.3671 5.3671 5.3693 5.3693 8.5048 8.5048 8.5113 8.5113 8.5188 8.5188 8.5200 8.5200 9.1630 9.1631 9.1654 9.1654 9.1733 9.1734 9.1765 9.1765 9.7651 9.7668 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 6.6620 ev ! total energy = -471.69609449 Ry Harris-Foulkes estimate = -471.69609448 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -153.87827889 Ry hartree contribution = 101.84312260 Ry xc contribution = -83.36583821 Ry ewald contribution = -336.29510000 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsCaH3.save init_run : 5.40s CPU 5.60s WALL ( 1 calls) electrons : 161.16s CPU 162.31s WALL ( 1 calls) Called by init_run: wfcinit : 4.63s CPU 4.71s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 143.77s CPU 144.70s WALL ( 8 calls) sum_band : 13.88s CPU 14.02s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.07s WALL ( 9 calls) newd : 3.76s CPU 3.80s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.47s WALL ( 306 calls) cegterg : 134.94s CPU 135.74s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.83s WALL ( 144 calls) addusdens : 0.32s CPU 0.35s WALL ( 8 calls) Called by *egterg: h_psi : 86.50s CPU 87.28s WALL ( 1029 calls) s_psi : 5.54s CPU 5.64s WALL ( 1029 calls) g_psi : 0.14s CPU 0.17s WALL ( 867 calls) cdiaghg : 29.34s CPU 29.40s WALL ( 1011 calls) cegterg:over : 6.85s CPU 6.86s WALL ( 867 calls) cegterg:upda : 6.00s CPU 6.05s WALL ( 867 calls) cegterg:last : 1.57s CPU 1.59s WALL ( 150 calls) cdiaghg:chol : 1.35s CPU 1.39s WALL ( 1011 calls) cdiaghg:inve : 0.94s CPU 1.05s WALL ( 1011 calls) cdiaghg:para : 2.16s CPU 2.09s WALL ( 2022 calls) Called by h_psi: h_psi:vloc : 69.86s CPU 70.64s WALL ( 1029 calls) h_psi:vnl : 16.37s CPU 16.39s WALL ( 1029 calls) add_vuspsi : 9.00s CPU 9.11s WALL ( 1029 calls) General routines calbec : 9.41s CPU 9.30s WALL ( 1173 calls) fft : 0.14s CPU 0.12s WALL ( 167 calls) fftw : 76.63s CPU 77.25s WALL ( 240072 calls) Parallel routines fft_scatter : 38.55s CPU 39.15s WALL ( 240239 calls) PWSCF : 2m55.50s CPU 2m59.80s WALL This run was terminated on: 5:48:28 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=