Program PWSCF v.5.4.0 starts on 21Mar2017 at 20:55:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 66 18 4134 4134 586 Max 68 68 19 4138 4138 594 Sum 4775 4775 1301 297807 297807 42489 bravais-lattice index = 14 lattice parameter (alat) = 14.0643 a.u. unit-cell volume = 3081.7855 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 14.064289 celldm(2)= 1.000000 celldm(3)= 1.168559 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.318334 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.318334 0.947979 0.000000 ) a(3) = ( 0.000000 0.000000 1.168559 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.335803 -0.000000 ) b(2) = ( 0.000000 1.054876 -0.000000 ) b(3) = ( 0.000000 0.000000 0.855755 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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. # 2 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 Te 6.00 127.60000 Te( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5842793 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 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 0.2852517), wk = 0.0416667 k( 3) = ( 0.0000000 0.2637190 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2637190 0.2852517), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5274380 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5274380 0.2852517), wk = 0.0416667 k( 7) = ( 0.2500000 0.0839507 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0839507 0.2852517), wk = 0.0833333 k( 9) = ( 0.2500000 0.3476697 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.3476697 0.2852517), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4434873 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4434873 0.2852517), wk = 0.0833333 k( 13) = ( 0.2500000 -0.1797683 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1797683 0.2852517), wk = 0.0833333 k( 15) = ( -0.5000000 -0.1679014 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.1679014 0.2852517), wk = 0.0416667 k( 17) = ( -0.5000000 0.0958176 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.0958176 0.2852517), wk = 0.0833333 k( 19) = ( -0.5000000 -0.6953395 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.6953395 0.2852517), 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: 297807 G-vectors FFT dimensions: ( 81, 81, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 1046, 86) NL pseudopotentials 3.61 Mb ( 523, 452) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.03 Mb ( 4138) G-vector shells 0.02 Mb ( 2087) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.49 Mb ( 1046, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 1.19 Mb ( 452, 2, 86) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 71.84594, renormalised to 72.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 3.5 total cpu time spent up to now is 53.8 secs total energy = -329.42716710 Ry Harris-Foulkes estimate = -329.71884962 Ry estimated scf accuracy < 0.44415082 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 3.9 total cpu time spent up to now is 77.2 secs total energy = -329.51102039 Ry Harris-Foulkes estimate = -329.60587895 Ry estimated scf accuracy < 0.15803891 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 4.5 total cpu time spent up to now is 100.0 secs total energy = -329.55459042 Ry Harris-Foulkes estimate = -329.56840446 Ry estimated scf accuracy < 0.02898238 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 8.2 total cpu time spent up to now is 124.8 secs total energy = -329.56173957 Ry Harris-Foulkes estimate = -329.56222363 Ry estimated scf accuracy < 0.00148310 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 8.1 total cpu time spent up to now is 156.7 secs total energy = -329.56218222 Ry Harris-Foulkes estimate = -329.56218920 Ry estimated scf accuracy < 0.00010884 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 4.0 total cpu time spent up to now is 180.8 secs total energy = -329.56222270 Ry Harris-Foulkes estimate = -329.56222999 Ry estimated scf accuracy < 0.00002412 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 203.9 secs total energy = -329.56223078 Ry Harris-Foulkes estimate = -329.56223118 Ry estimated scf accuracy < 0.00000183 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 4.0 total cpu time spent up to now is 228.9 secs total energy = -329.56223169 Ry Harris-Foulkes estimate = -329.56223164 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 4.0 total cpu time spent up to now is 256.9 secs total energy = -329.56223178 Ry Harris-Foulkes estimate = -329.56223177 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 3.1 total cpu time spent up to now is 279.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37197 PWs) bands (ev): -15.8470 -15.8470 -15.8278 -15.8278 -15.6415 -15.6415 -15.6351 -15.6351 -7.3994 -7.3994 -7.1339 -7.1339 -5.7063 -5.7063 -5.4515 -5.4515 -5.2527 -5.2527 -4.7066 -4.7066 -4.6721 -4.6721 -4.5127 -4.5127 -4.4041 -4.4041 -4.1625 -4.1625 -3.4071 -3.4071 -3.2890 -3.2890 -3.1903 -3.1903 -3.1496 -3.1496 -3.0532 -3.0532 -2.9891 -2.9891 -2.9403 -2.9403 -2.8850 -2.8850 0.5465 0.5465 0.7019 0.7019 1.6542 1.6542 1.8873 1.8873 2.2886 2.2886 2.5398 2.5398 3.1424 3.1424 3.2969 3.2969 3.3901 3.3901 3.5127 3.5127 3.7976 3.7976 3.9651 3.9651 4.0332 4.0332 4.1852 4.1852 4.9100 4.9100 5.5948 5.5948 6.3745 6.3745 7.2144 7.2144 7.4452 7.4452 7.9736 7.9737 8.1681 8.1681 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 0.0000 0.0000 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 0.2853 ( 37201 PWs) bands (ev): -15.8422 -15.8422 -15.8326 -15.8326 -15.6399 -15.6399 -15.6367 -15.6367 -7.3487 -7.3487 -7.2195 -7.2195 -5.6459 -5.6459 -5.5188 -5.5188 -5.0583 -5.0583 -4.7894 -4.7894 -4.6460 -4.6460 -4.5452 -4.5452 -4.3770 -4.3770 -4.2669 -4.2669 -3.3907 -3.3907 -3.3083 -3.3083 -3.2177 -3.2177 -3.1859 -3.1859 -3.0101 -3.0101 -2.9873 -2.9873 -2.9228 -2.9228 -2.8906 -2.8906 0.8034 0.8034 0.9629 0.9629 1.3593 1.3593 1.5632 1.5632 2.2801 2.2801 2.3874 2.3874 3.0644 3.0644 3.2357 3.2357 3.4098 3.4099 3.4569 3.4569 3.8276 3.8277 3.9368 3.9368 4.1101 4.1101 4.3121 4.3121 5.3408 5.3408 6.0086 6.0086 6.1875 6.1875 6.8993 6.8993 7.4823 7.4823 7.7452 7.7452 8.2764 8.2764 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 0.0000 0.0000 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 0.2637-0.0000 ( 37242 PWs) bands (ev): -15.8455 -15.8455 -15.8283 -15.8283 -15.6423 -15.6423 -15.6348 -15.6348 -7.3711 -7.3703 -7.1799 -7.1783 -5.8193 -5.7873 -5.5793 -5.5654 -5.0673 -4.9911 -4.7511 -4.6936 -4.6808 -4.6199 -4.5221 -4.4981 -4.3762 -4.3521 -4.2303 -4.1806 -3.3965 -3.3513 -3.2963 -3.2608 -3.2045 -3.1945 -3.1343 -3.1244 -3.0427 -3.0162 -2.9768 -2.9663 -2.9446 -2.9077 -2.8809 -2.8627 0.4607 0.5752 0.9504 1.1004 1.2647 1.3404 1.7772 1.9557 2.2019 2.2157 2.3919 2.4040 2.8816 3.0889 3.1753 3.2466 3.2981 3.3985 3.4298 3.4923 3.5802 3.8027 3.8678 3.9161 4.0266 4.1187 4.3349 4.3393 5.1443 5.2598 5.7969 5.9165 6.5268 6.6038 6.9927 7.0295 7.5142 7.6035 7.9504 7.9639 8.0504 8.0687 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 0.0000 0.0000 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 0.2637 0.2853 ( 37219 PWs) bands (ev): -15.8412 -15.8412 -15.8326 -15.8326 -15.6404 -15.6404 -15.6367 -15.6367 -7.3338 -7.3331 -7.2399 -7.2388 -5.7633 -5.7407 -5.6440 -5.6308 -4.9220 -4.8603 -4.7595 -4.7195 -4.6592 -4.6138 -4.5517 -4.5013 -4.3813 -4.3534 -4.2807 -4.2357 -3.3749 -3.3554 -3.3027 -3.2781 -3.2045 -3.1939 -3.1791 -3.1520 -3.0209 -3.0133 -2.9783 -2.9549 -2.9347 -2.9111 -2.8962 -2.8873 0.5243 0.5797 0.9325 0.9365 1.3497 1.4418 1.7915 1.8215 2.2387 2.2624 2.3683 2.4111 3.0109 3.1300 3.1792 3.2204 3.2655 3.3165 3.4195 3.4552 3.6587 3.7358 3.7666 3.8272 4.0813 4.1300 4.2340 4.2461 5.2686 5.2944 5.9316 5.9720 6.4640 6.5139 7.0733 7.0816 7.6629 7.7161 7.8007 7.8164 8.0621 8.0676 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 0.0000 0.0000 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 = 0.0000-0.5274 0.0000 ( 37228 PWs) bands (ev): -15.8439 -15.8439 -15.8289 -15.8289 -15.6431 -15.6431 -15.6346 -15.6346 -7.2872 -7.2872 -7.2815 -7.2815 -5.7940 -5.7940 -5.7379 -5.7379 -4.8273 -4.8273 -4.7686 -4.7686 -4.6096 -4.6096 -4.5038 -4.5038 -4.3715 -4.3715 -4.2328 -4.2328 -3.3289 -3.3289 -3.2717 -3.2717 -3.2131 -3.2131 -3.1037 -3.1037 -3.0110 -3.0110 -2.9588 -2.9588 -2.9147 -2.9147 -2.8518 -2.8518 0.7284 0.7284 0.8388 0.8388 1.4439 1.4439 1.6514 1.6514 2.1093 2.1093 2.2232 2.2232 2.9597 2.9597 3.1458 3.1458 3.2987 3.2987 3.4320 3.4320 3.5294 3.5294 3.7333 3.7333 4.2028 4.2028 4.3015 4.3015 6.0528 6.0528 6.1709 6.1709 6.3260 6.3260 6.5045 6.5045 7.9919 7.9919 8.1036 8.1036 8.2146 8.2146 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 0.0000 0.0000 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 = 0.0000-0.5274 0.2853 ( 37204 PWs) bands (ev): -15.8402 -15.8402 -15.8326 -15.8326 -15.6410 -15.6410 -15.6367 -15.6367 -7.2916 -7.2892 -7.2888 -7.2863 -5.7953 -5.7933 -5.7695 -5.7664 -4.7794 -4.7344 -4.7344 -4.6947 -4.6384 -4.5822 -4.5562 -4.5035 -4.3622 -4.3175 -4.2755 -4.2443 -3.3299 -3.3238 -3.2992 -3.2812 -3.2067 -3.1686 -3.1343 -3.1175 -3.0329 -2.9989 -2.9975 -2.9526 -2.9179 -2.9052 -2.8852 -2.8796 0.5184 0.5561 0.5904 0.6236 1.7349 1.7769 1.8382 1.8534 2.1881 2.2493 2.2578 2.2919 2.9652 3.1114 3.1502 3.2079 3.2823 3.3290 3.3474 3.4542 3.5073 3.5713 3.6176 3.7341 4.1003 4.1313 4.1477 4.1812 5.4627 5.4923 5.5190 5.5560 6.9660 7.0644 7.1039 7.1912 8.0293 8.0319 8.0594 8.0733 8.1690 8.1878 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 0.0000 0.0000 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 0.0840-0.0000 ( 37242 PWs) bands (ev): -15.8455 -15.8455 -15.8283 -15.8283 -15.6423 -15.6423 -15.6348 -15.6348 -7.3711 -7.3703 -7.1799 -7.1783 -5.8193 -5.7873 -5.5793 -5.5654 -5.0673 -4.9911 -4.7511 -4.6936 -4.6808 -4.6199 -4.5221 -4.4980 -4.3762 -4.3521 -4.2303 -4.1806 -3.3965 -3.3513 -3.2963 -3.2608 -3.2045 -3.1945 -3.1343 -3.1244 -3.0427 -3.0162 -2.9768 -2.9663 -2.9446 -2.9077 -2.8809 -2.8627 0.4607 0.5752 0.9504 1.1004 1.2647 1.3404 1.7772 1.9557 2.2019 2.2157 2.3919 2.4040 2.8816 3.0889 3.1753 3.2466 3.2981 3.3985 3.4298 3.4923 3.5802 3.8027 3.8678 3.9161 4.0266 4.1187 4.3349 4.3393 5.1443 5.2598 5.7969 5.9165 6.5268 6.6038 6.9927 7.0295 7.5142 7.6035 7.9503 7.9639 8.0504 8.0687 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 0.0000 0.0000 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 0.0840 0.2853 ( 37219 PWs) bands (ev): -15.8412 -15.8412 -15.8326 -15.8326 -15.6404 -15.6404 -15.6367 -15.6367 -7.3338 -7.3331 -7.2399 -7.2388 -5.7633 -5.7407 -5.6440 -5.6308 -4.9220 -4.8603 -4.7595 -4.7195 -4.6592 -4.6138 -4.5517 -4.5013 -4.3813 -4.3534 -4.2807 -4.2357 -3.3749 -3.3554 -3.3027 -3.2781 -3.2045 -3.1939 -3.1791 -3.1520 -3.0209 -3.0133 -2.9783 -2.9549 -2.9347 -2.9111 -2.8962 -2.8873 0.5243 0.5797 0.9325 0.9365 1.3497 1.4418 1.7915 1.8215 2.2387 2.2624 2.3683 2.4111 3.0109 3.1300 3.1792 3.2204 3.2655 3.3165 3.4195 3.4552 3.6587 3.7358 3.7666 3.8272 4.0813 4.1300 4.2340 4.2461 5.2686 5.2944 5.9316 5.9720 6.4640 6.5139 7.0733 7.0816 7.6629 7.7161 7.8007 7.8164 8.0621 8.0676 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 0.0000 0.0000 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 0.3477-0.0000 ( 37227 PWs) bands (ev): -15.8442 -15.8442 -15.8287 -15.8287 -15.6431 -15.6431 -15.6346 -15.6346 -7.2949 -7.2947 -7.2751 -7.2738 -5.7895 -5.7753 -5.7550 -5.7399 -4.8473 -4.8100 -4.7901 -4.7373 -4.6471 -4.5661 -4.5484 -4.4722 -4.3991 -4.3389 -4.2567 -4.2148 -3.3593 -3.3500 -3.2565 -3.2477 -3.2060 -3.1847 -3.1125 -3.1103 -3.0241 -2.9781 -2.9530 -2.9447 -2.9150 -2.8971 -2.8966 -2.8790 0.6922 0.7757 0.7904 0.8816 1.4237 1.4630 1.6120 1.6837 2.0869 2.1191 2.2479 2.2945 2.8536 2.9892 3.0239 3.2062 3.2970 3.3343 3.4173 3.4484 3.4970 3.6154 3.7057 3.7752 4.2053 4.2180 4.2830 4.2988 6.0250 6.0604 6.1126 6.1658 6.3382 6.3815 6.4324 6.4978 7.8735 7.8900 7.8927 7.9232 8.0486 8.0569 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 0.0000 0.0000 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 0.3477 0.2853 ( 37244 PWs) bands (ev): -15.8403 -15.8403 -15.8325 -15.8325 -15.6410 -15.6410 -15.6367 -15.6367 -7.2949 -7.2944 -7.2845 -7.2835 -5.7907 -5.7849 -5.7759 -5.7680 -4.7743 -4.7694 -4.7251 -4.6899 -4.6287 -4.5776 -4.5477 -4.4952 -4.3788 -4.3080 -4.2936 -4.2369 -3.3375 -3.3355 -3.2641 -3.2619 -3.2082 -3.1790 -3.1472 -3.1382 -3.0433 -3.0029 -2.9653 -2.9530 -2.9103 -2.9037 -2.8989 -2.8893 0.5234 0.5562 0.6040 0.6295 1.7255 1.7828 1.8214 1.8637 2.1764 2.1944 2.2937 2.3024 2.9758 3.1047 3.1168 3.2152 3.2559 3.3128 3.4213 3.4399 3.5169 3.6099 3.6328 3.7386 4.1144 4.1233 4.1568 4.1602 5.4526 5.4744 5.5171 5.5521 7.0011 7.0197 7.1376 7.1525 7.6686 7.6750 7.8137 7.8182 8.1640 8.1737 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 0.0000 0.0000 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 = 0.2500-0.4435 0.0000 ( 37287 PWs) bands (ev): -15.8430 -15.8430 -15.8292 -15.8292 -15.6436 -15.6436 -15.6343 -15.6343 -7.4043 -7.4033 -7.1819 -7.1792 -5.8475 -5.8148 -5.6046 -5.5948 -5.0895 -5.0323 -4.8327 -4.7767 -4.6241 -4.5925 -4.4813 -4.4262 -4.3629 -4.3203 -4.2183 -4.1428 -3.3464 -3.3355 -3.2540 -3.2347 -3.1536 -3.1421 -3.0888 -3.0740 -3.0456 -3.0141 -2.9350 -2.9091 -2.8982 -2.8808 -2.8521 -2.8317 0.4109 0.5368 0.8976 1.0458 1.3076 1.3954 1.6692 1.7797 2.0031 2.0479 2.3902 2.4274 2.9149 3.1377 3.2387 3.2423 3.2908 3.3266 3.3399 3.4142 3.5515 3.7057 3.7876 3.8595 3.9653 4.0339 4.3630 4.3997 5.0999 5.1744 5.8023 5.8820 6.5683 6.6299 7.0317 7.0375 7.8897 7.8970 8.0242 8.0354 8.1499 8.1673 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 0.0000 0.0000 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 = 0.2500-0.4435 0.2853 ( 37241 PWs) bands (ev): -15.8395 -15.8395 -15.8326 -15.8326 -15.6413 -15.6413 -15.6366 -15.6366 -7.3604 -7.3592 -7.2509 -7.2489 -5.7974 -5.7741 -5.6738 -5.6648 -4.9442 -4.9050 -4.8074 -4.7832 -4.6255 -4.5854 -4.4987 -4.4176 -4.3637 -4.3352 -4.2552 -4.1976 -3.3223 -3.3145 -3.2383 -3.2307 -3.1950 -3.1751 -3.1243 -3.1083 -3.0346 -2.9938 -2.9441 -2.9329 -2.9044 -2.8844 -2.8656 -2.8599 0.5007 0.5622 0.9422 0.9480 1.2855 1.3737 1.6959 1.7189 2.0991 2.1440 2.2936 2.3385 3.0039 3.0564 3.1452 3.2089 3.2802 3.3346 3.3919 3.4610 3.6483 3.6729 3.7257 3.8361 4.0376 4.1096 4.2276 4.2630 5.1923 5.1956 5.9035 5.9434 6.4850 6.5247 7.0969 7.1293 7.8372 7.8629 7.9822 8.0034 8.1375 8.1597 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 0.0000 0.0000 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 = 0.2500-0.1798-0.0000 ( 37245 PWs) bands (ev): -15.8445 -15.8445 -15.8288 -15.8287 -15.6428 -15.6428 -15.6345 -15.6345 -7.4286 -7.4278 -7.1387 -7.1377 -5.7752 -5.7737 -5.4594 -5.4591 -5.2444 -5.2397 -4.8368 -4.7753 -4.6358 -4.6350 -4.4666 -4.4604 -4.3740 -4.3505 -4.1970 -4.1052 -3.3822 -3.3597 -3.2616 -3.2156 -3.1899 -3.1348 -3.1198 -3.0979 -3.0764 -3.0538 -2.9539 -2.9190 -2.8956 -2.8945 -2.8498 -2.8367 0.5115 0.5270 0.6510 0.6583 1.6350 1.6414 1.7825 1.7894 2.1053 2.1717 2.4455 2.5460 3.1383 3.2380 3.2559 3.2722 3.3470 3.3516 3.4286 3.4706 3.7458 3.8608 3.9029 3.9218 3.9866 4.0375 4.2367 4.2498 4.7710 4.7818 5.5023 5.5052 6.4842 6.5144 7.4051 7.4103 7.6546 7.6593 7.9432 7.9801 8.0345 8.0407 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 0.0000 0.0000 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 = 0.2500-0.1798 0.2853 ( 37268 PWs) bands (ev): -15.8405 -15.8405 -15.8327 -15.8326 -15.6408 -15.6408 -15.6366 -15.6366 -7.3730 -7.3722 -7.2319 -7.2311 -5.7041 -5.7034 -5.5476 -5.5476 -5.0673 -5.0555 -4.8620 -4.8268 -4.6260 -4.6099 -4.5047 -4.4794 -4.3700 -4.3196 -4.2714 -4.1996 -3.3540 -3.3318 -3.2603 -3.2464 -3.2013 -3.1960 -3.1499 -3.1399 -3.0111 -3.0068 -2.9397 -2.9313 -2.9142 -2.8997 -2.8878 -2.8680 0.7822 0.7945 0.9137 0.9217 1.3471 1.3519 1.5078 1.5151 2.1235 2.1309 2.3038 2.3389 3.0453 3.1065 3.2310 3.2336 3.3420 3.3668 3.3878 3.4151 3.7726 3.8383 3.8962 3.9038 4.0508 4.0910 4.2672 4.2710 5.3207 5.3458 5.9573 5.9607 6.2207 6.2315 6.8960 6.8971 7.6171 7.6228 7.7913 7.8364 8.3041 8.3135 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 0.0000 0.0000 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 =-0.5000-0.1679 0.0000 ( 37228 PWs) bands (ev): -15.8439 -15.8439 -15.8289 -15.8289 -15.6431 -15.6431 -15.6346 -15.6346 -7.2872 -7.2872 -7.2815 -7.2815 -5.7940 -5.7940 -5.7379 -5.7379 -4.8273 -4.8273 -4.7686 -4.7686 -4.6096 -4.6096 -4.5038 -4.5038 -4.3715 -4.3715 -4.2328 -4.2328 -3.3289 -3.3289 -3.2717 -3.2717 -3.2131 -3.2131 -3.1037 -3.1037 -3.0110 -3.0110 -2.9588 -2.9588 -2.9147 -2.9147 -2.8518 -2.8518 0.7284 0.7284 0.8388 0.8388 1.4439 1.4439 1.6514 1.6514 2.1093 2.1093 2.2232 2.2232 2.9597 2.9597 3.1458 3.1458 3.2988 3.2988 3.4320 3.4320 3.5294 3.5294 3.7333 3.7333 4.2028 4.2028 4.3015 4.3015 6.0528 6.0528 6.1709 6.1709 6.3260 6.3260 6.5045 6.5045 7.9919 7.9919 8.1036 8.1036 8.2146 8.2146 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 0.0000 0.0000 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 =-0.5000-0.1679 0.2853 ( 37204 PWs) bands (ev): -15.8402 -15.8402 -15.8326 -15.8326 -15.6410 -15.6410 -15.6367 -15.6367 -7.2916 -7.2892 -7.2888 -7.2863 -5.7953 -5.7933 -5.7695 -5.7663 -4.7794 -4.7344 -4.7344 -4.6947 -4.6384 -4.5822 -4.5562 -4.5035 -4.3622 -4.3175 -4.2755 -4.2443 -3.3299 -3.3238 -3.2992 -3.2812 -3.2067 -3.1686 -3.1343 -3.1175 -3.0329 -2.9989 -2.9975 -2.9526 -2.9179 -2.9052 -2.8852 -2.8797 0.5184 0.5561 0.5904 0.6236 1.7349 1.7769 1.8382 1.8534 2.1881 2.2493 2.2578 2.2919 2.9652 3.1114 3.1502 3.2079 3.2823 3.3290 3.3474 3.4542 3.5073 3.5713 3.6176 3.7341 4.1003 4.1314 4.1477 4.1812 5.4627 5.4923 5.5190 5.5560 6.9660 7.0644 7.1039 7.1912 8.0293 8.0319 8.0594 8.0733 8.1689 8.1877 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 0.0000 0.0000 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 0.0958 0.0000 ( 37287 PWs) bands (ev): -15.8430 -15.8430 -15.8292 -15.8292 -15.6436 -15.6436 -15.6343 -15.6343 -7.4043 -7.4033 -7.1819 -7.1792 -5.8475 -5.8148 -5.6046 -5.5948 -5.0895 -5.0323 -4.8327 -4.7767 -4.6241 -4.5925 -4.4813 -4.4262 -4.3629 -4.3203 -4.2183 -4.1428 -3.3464 -3.3355 -3.2540 -3.2347 -3.1536 -3.1421 -3.0888 -3.0740 -3.0456 -3.0141 -2.9350 -2.9091 -2.8982 -2.8808 -2.8521 -2.8317 0.4109 0.5368 0.8976 1.0458 1.3076 1.3954 1.6692 1.7797 2.0030 2.0479 2.3902 2.4274 2.9149 3.1377 3.2387 3.2423 3.2908 3.3266 3.3399 3.4142 3.5515 3.7057 3.7876 3.8595 3.9653 4.0339 4.3630 4.3997 5.0999 5.1744 5.8023 5.8820 6.5683 6.6299 7.0317 7.0375 7.8897 7.8970 8.0242 8.0354 8.1499 8.1673 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 0.0000 0.0000 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 0.0958 0.2853 ( 37241 PWs) bands (ev): -15.8395 -15.8395 -15.8326 -15.8326 -15.6413 -15.6413 -15.6366 -15.6366 -7.3604 -7.3592 -7.2509 -7.2489 -5.7974 -5.7741 -5.6738 -5.6648 -4.9442 -4.9050 -4.8074 -4.7832 -4.6255 -4.5854 -4.4987 -4.4176 -4.3637 -4.3352 -4.2552 -4.1976 -3.3223 -3.3145 -3.2383 -3.2307 -3.1950 -3.1751 -3.1243 -3.1083 -3.0346 -2.9938 -2.9441 -2.9329 -2.9044 -2.8844 -2.8656 -2.8599 0.5007 0.5622 0.9422 0.9480 1.2855 1.3737 1.6959 1.7189 2.0991 2.1440 2.2936 2.3385 3.0039 3.0564 3.1452 3.2089 3.2802 3.3346 3.3919 3.4610 3.6483 3.6729 3.7257 3.8361 4.0376 4.1096 4.2276 4.2630 5.1923 5.1956 5.9036 5.9434 6.4850 6.5247 7.0969 7.1293 7.8372 7.8629 7.9822 8.0034 8.1375 8.1598 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 0.0000 0.0000 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 =-0.5000-0.6953 0.0000 ( 37284 PWs) bands (ev): -15.8420 -15.8420 -15.8297 -15.8297 -15.6441 -15.6441 -15.6340 -15.6340 -7.4572 -7.4572 -7.1420 -7.1420 -5.8309 -5.8309 -5.4752 -5.4752 -5.2156 -5.2156 -4.8939 -4.8939 -4.6048 -4.6048 -4.4551 -4.4551 -4.3154 -4.3154 -4.1296 -4.1296 -3.3265 -3.3265 -3.2539 -3.2539 -3.0738 -3.0738 -3.0550 -3.0550 -3.0272 -3.0272 -2.9180 -2.9180 -2.8663 -2.8663 -2.8166 -2.8166 0.4865 0.4865 0.6519 0.6519 1.5719 1.5719 1.7032 1.7032 1.9698 1.9698 2.4806 2.4806 3.1750 3.1750 3.2196 3.2196 3.3265 3.3265 3.3894 3.3894 3.7937 3.7937 3.8751 3.8751 4.0140 4.0140 4.3057 4.3057 4.6969 4.6969 5.4225 5.4225 6.5618 6.5618 7.3826 7.3826 7.9992 7.9992 8.1636 8.1636 8.2104 8.2104 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 0.0000 0.0000 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 =-0.5000-0.6953 0.2853 ( 37272 PWs) bands (ev): -15.8389 -15.8389 -15.8327 -15.8327 -15.6416 -15.6416 -15.6365 -15.6365 -7.3969 -7.3969 -7.2435 -7.2435 -5.7534 -5.7534 -5.5781 -5.5781 -5.0462 -5.0462 -4.8885 -4.8885 -4.6001 -4.6001 -4.4680 -4.4680 -4.3133 -4.3133 -4.2051 -4.2051 -3.3048 -3.3048 -3.2196 -3.2196 -3.1518 -3.1518 -3.1088 -3.1088 -3.0071 -3.0071 -2.9146 -2.9146 -2.8690 -2.8690 -2.8381 -2.8381 0.7728 0.7728 0.8989 0.8989 1.3360 1.3360 1.4396 1.4396 1.9760 1.9760 2.2351 2.2351 3.0767 3.0767 3.2069 3.2069 3.3002 3.3002 3.3414 3.3414 3.7842 3.7842 3.8900 3.8900 4.0614 4.0614 4.2458 4.2458 5.3306 5.3306 5.9280 5.9280 6.2549 6.2549 6.9126 6.9126 7.8548 7.8548 7.8997 7.8997 8.2178 8.2179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5536 ev ! total energy = -329.56223179 Ry Harris-Foulkes estimate = -329.56223179 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -17.31567234 Ry hartree contribution = 34.00265190 Ry xc contribution = -124.77214321 Ry ewald contribution = -221.47706811 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 10 iterations Writing output data file Cs2Te3.save init_run : 13.59s CPU 7.65s WALL ( 1 calls) electrons : 394.28s CPU 270.98s WALL ( 1 calls) Called by init_run: wfcinit : 11.49s CPU 6.22s WALL ( 1 calls) potinit : 0.27s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 316.96s CPU 228.74s WALL ( 11 calls) sum_band : 65.55s CPU 33.88s WALL ( 11 calls) v_of_rho : 0.41s CPU 0.22s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.37s CPU 0.20s WALL ( 11 calls) newd : 12.23s CPU 8.74s WALL ( 11 calls) mix_rho : 0.22s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.38s CPU 1.23s WALL ( 460 calls) cegterg : 274.14s CPU 206.81s WALL ( 220 calls) Called by sum_band: sum_band:bec : 5.14s CPU 2.62s WALL ( 220 calls) addusdens : 1.42s CPU 0.95s WALL ( 11 calls) Called by *egterg: h_psi : 213.68s CPU 145.11s WALL ( 1266 calls) s_psi : 10.39s CPU 9.29s WALL ( 1266 calls) g_psi : 0.27s CPU 0.24s WALL ( 1026 calls) cdiaghg : 34.14s CPU 33.94s WALL ( 1226 calls) cegterg:over : 8.67s CPU 8.62s WALL ( 1026 calls) cegterg:upda : 7.50s CPU 7.44s WALL ( 1026 calls) cegterg:last : 2.18s CPU 2.19s WALL ( 220 calls) cdiaghg:chol : 1.31s CPU 1.33s WALL ( 1226 calls) cdiaghg:inve : 0.94s CPU 0.94s WALL ( 1226 calls) cdiaghg:para : 2.18s CPU 2.19s WALL ( 2452 calls) Called by h_psi: h_psi:vloc : 180.09s CPU 117.47s WALL ( 1266 calls) h_psi:vnl : 33.07s CPU 27.25s WALL ( 1266 calls) add_vuspsi : 17.72s CPU 14.85s WALL ( 1266 calls) General routines calbec : 26.02s CPU 17.83s WALL ( 1486 calls) fft : 0.72s CPU 0.40s WALL ( 211 calls) fftw : 217.24s CPU 135.23s WALL ( 262988 calls) Parallel routines fft_scatter : 119.55s CPU 83.80s WALL ( 263199 calls) PWSCF : 7m 2.52s CPU 4m55.94s WALL This run was terminated on: 21: 0:21 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=