Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27: 1 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 162 158 42 9525 9213 1255 Max 163 159 43 9528 9232 1259 Sum 5837 5715 1513 342925 331993 45237 bravais-lattice index = 14 lattice parameter (alat) = 19.4075 a.u. unit-cell volume = 3434.5918 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 19.407486 celldm(2)= 0.595910 celldm(3)= 0.792600 celldm(4)= 0.101924 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 0.595910 0.000000 ) a(3) = ( 0.000000 0.080785 0.788472 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.678105 -0.171935 ) b(3) = ( 0.000000 0.000000 1.268276 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] 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 ) ( 0.0403927 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3942360 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0403927 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3942360 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4227586), wk = 0.0740741 k( 3) = ( 0.0000000 0.5593682 -0.0573118), wk = 0.0740741 k( 4) = ( 0.0000000 0.5593682 0.3654468), wk = 0.0740741 k( 5) = ( 0.0000000 0.5593682 -0.4800704), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.4227586), wk = 0.1481481 k( 8) = ( 0.3333333 0.5593682 -0.0573118), wk = 0.1481481 k( 9) = ( 0.3333333 0.5593682 0.3654468), wk = 0.1481481 k( 10) = ( 0.3333333 0.5593682 -0.4800704), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 342925 G-vectors FFT dimensions: ( 120, 72, 90) Smooth grid: 331993 G-vectors FFT dimensions: ( 120, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.79 Mb ( 2318, 192) NL pseudopotentials 12.73 Mb ( 1159, 720) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 9526) G-vector shells 0.07 Mb ( 9280) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 27.16 Mb ( 2318, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 4.22 Mb ( 720, 2, 192) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 159.69431, renormalised to 160.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 13.8 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 66.1 secs total energy = -752.81277699 Ry Harris-Foulkes estimate = -756.75776624 Ry estimated scf accuracy < 5.14559629 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 4.8 total cpu time spent up to now is 112.1 secs total energy = -753.71302038 Ry Harris-Foulkes estimate = -756.61164608 Ry estimated scf accuracy < 6.08177528 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 5.2 total cpu time spent up to now is 145.1 secs total energy = -754.37334784 Ry Harris-Foulkes estimate = -754.55783622 Ry estimated scf accuracy < 0.40204494 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 5.5 total cpu time spent up to now is 203.3 secs total energy = -755.15803560 Ry Harris-Foulkes estimate = -755.31830630 Ry estimated scf accuracy < 0.76876004 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 230.6 secs total energy = -755.02188399 Ry Harris-Foulkes estimate = -755.17080773 Ry estimated scf accuracy < 0.41881985 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 3.0 total cpu time spent up to now is 266.5 secs total energy = -755.10164512 Ry Harris-Foulkes estimate = -755.10669993 Ry estimated scf accuracy < 0.01574056 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-06, avg # of iterations = 10.3 total cpu time spent up to now is 315.6 secs total energy = -755.10313423 Ry Harris-Foulkes estimate = -755.10414446 Ry estimated scf accuracy < 0.00243668 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 4.2 total cpu time spent up to now is 360.0 secs total energy = -755.10374630 Ry Harris-Foulkes estimate = -755.10421348 Ry estimated scf accuracy < 0.00185793 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 1.0 total cpu time spent up to now is 387.4 secs total energy = -755.10349778 Ry Harris-Foulkes estimate = -755.10380278 Ry estimated scf accuracy < 0.00086214 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 3.0 total cpu time spent up to now is 425.6 secs total energy = -755.10374590 Ry Harris-Foulkes estimate = -755.10375260 Ry estimated scf accuracy < 0.00002257 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 4.9 total cpu time spent up to now is 462.4 secs total energy = -755.10374969 Ry Harris-Foulkes estimate = -755.10375202 Ry estimated scf accuracy < 0.00000780 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 3.7 total cpu time spent up to now is 496.0 secs total energy = -755.10375004 Ry Harris-Foulkes estimate = -755.10375095 Ry estimated scf accuracy < 0.00000256 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 3.8 total cpu time spent up to now is 533.2 secs total energy = -755.10375059 Ry Harris-Foulkes estimate = -755.10375069 Ry estimated scf accuracy < 0.00000039 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 4.1 total cpu time spent up to now is 572.6 secs total energy = -755.10375066 Ry Harris-Foulkes estimate = -755.10375069 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-11, avg # of iterations = 3.9 total cpu time spent up to now is 611.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 41509 PWs) bands (ev): -16.5739 -16.5739 -16.5271 -16.5271 -16.4876 -16.4876 -16.4724 -16.4724 -14.3750 -14.3750 -14.1617 -14.1617 -14.0810 -14.0810 -13.9824 -13.9824 -13.9257 -13.9257 -13.8935 -13.8935 -13.8862 -13.8862 -13.8576 -13.8576 -13.2534 -13.2534 -13.2153 -13.2153 -13.1680 -13.1680 -13.1470 -13.1470 -13.1231 -13.1231 -13.0846 -13.0846 -12.9520 -12.9520 -12.8759 -12.8759 -3.8513 -3.8513 -3.5731 -3.5731 -3.5579 -3.5579 -3.4209 -3.4209 -3.0633 -3.0633 -3.0609 -3.0609 -3.0150 -3.0150 -2.7775 -2.7775 -2.7252 -2.7252 -2.5315 -2.5315 -2.4507 -2.4507 -2.3870 -2.3870 -2.0835 -2.0835 -2.0466 -2.0466 -1.8411 -1.8411 -1.7693 -1.7693 -1.7596 -1.7596 -1.5963 -1.5963 -1.5930 -1.5930 -1.5006 -1.5006 -1.4167 -1.4167 -1.2409 -1.2409 -1.2038 -1.2038 -1.1452 -1.1452 -1.0082 -1.0082 -0.7590 -0.7590 -0.5853 -0.5853 -0.5001 -0.5001 -0.2790 -0.2790 -0.2295 -0.2295 -0.1416 -0.1416 -0.1065 -0.1065 -0.0264 -0.0264 0.0102 0.0102 0.0774 0.0774 0.1023 0.1023 0.6631 0.6631 0.7667 0.7667 0.8675 0.8675 0.9551 0.9551 3.2316 3.2316 3.2587 3.2587 3.2745 3.2745 3.3573 3.3573 3.4872 3.4872 3.5237 3.5237 3.5700 3.5700 3.6386 3.6386 3.6742 3.6742 3.7511 3.7511 3.7538 3.7538 3.7763 3.7763 3.8688 3.8688 3.9839 3.9839 3.9962 3.9962 4.0546 4.0546 4.9250 4.9250 4.9784 4.9784 5.0305 5.0305 5.1443 5.1443 8.6553 8.6553 9.8385 9.8385 9.9085 9.9085 9.9480 9.9480 9.9746 9.9746 10.2196 10.2196 10.2950 10.2950 10.3484 10.3484 10.3569 10.3569 10.4662 10.4662 10.7064 10.7064 10.7723 10.7723 10.9824 10.9824 10.9848 10.9849 11.0412 11.0412 11.3438 11.3438 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.4228 ( 41522 PWs) bands (ev): -16.5611 -16.5611 -16.5371 -16.5371 -16.4852 -16.4852 -16.4770 -16.4770 -14.3356 -14.3356 -14.2389 -14.2389 -14.0307 -14.0307 -13.9831 -13.9831 -13.9642 -13.9642 -13.9629 -13.9629 -13.8286 -13.8286 -13.8229 -13.8229 -13.2492 -13.2492 -13.2323 -13.2323 -13.1564 -13.1564 -13.1458 -13.1458 -13.1145 -13.1145 -13.0936 -13.0936 -12.9307 -12.9307 -12.8929 -12.8929 -3.7739 -3.7739 -3.6348 -3.6348 -3.5212 -3.5212 -3.4566 -3.4566 -3.0873 -3.0873 -3.0422 -3.0422 -2.9785 -2.9785 -2.8395 -2.8395 -2.6898 -2.6898 -2.5643 -2.5643 -2.4372 -2.4372 -2.3806 -2.3806 -2.0514 -2.0514 -2.0031 -2.0031 -1.8922 -1.8922 -1.8572 -1.8572 -1.7422 -1.7422 -1.6283 -1.6283 -1.5503 -1.5503 -1.4757 -1.4757 -1.3827 -1.3827 -1.3341 -1.3341 -1.1968 -1.1968 -1.1167 -1.1167 -0.8665 -0.8665 -0.7201 -0.7201 -0.6288 -0.6288 -0.5798 -0.5798 -0.2631 -0.2631 -0.2106 -0.2106 -0.1690 -0.1690 -0.1279 -0.1279 -0.0746 -0.0746 -0.0164 -0.0164 0.0632 0.0632 0.0962 0.0962 0.6763 0.6763 0.7420 0.7420 0.8755 0.8755 0.9215 0.9215 3.2325 3.2325 3.2718 3.2718 3.3256 3.3256 3.3461 3.3461 3.4502 3.4502 3.4931 3.4931 3.5916 3.5916 3.6178 3.6178 3.7395 3.7395 3.7694 3.7694 3.8154 3.8154 3.8361 3.8361 3.8788 3.8788 3.9294 3.9294 4.0053 4.0053 4.0310 4.0310 4.9265 4.9265 4.9520 4.9520 5.0519 5.0519 5.1082 5.1082 9.1017 9.1017 9.7524 9.7524 9.8820 9.8820 9.8940 9.8940 10.0532 10.0532 10.0796 10.0796 10.3984 10.3984 10.4138 10.4138 10.5833 10.5833 10.6669 10.6669 10.8126 10.8126 10.8224 10.8224 10.9611 10.9611 10.9691 10.9691 11.1095 11.1095 11.1971 11.1971 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.5594-0.0573 ( 41513 PWs) bands (ev): -16.5408 -16.5408 -16.5104 -16.5104 -16.4889 -16.4889 -16.4869 -16.4869 -14.2881 -14.2881 -14.1721 -14.1721 -14.0768 -14.0768 -14.0730 -14.0730 -13.9966 -13.9966 -13.9747 -13.9747 -13.9282 -13.9282 -13.8194 -13.8194 -13.2748 -13.2748 -13.2643 -13.2643 -13.1680 -13.1680 -13.1678 -13.1678 -13.0108 -13.0108 -12.9740 -12.9740 -12.9578 -12.9578 -12.8874 -12.8874 -3.8539 -3.8539 -3.7229 -3.7229 -3.6204 -3.6204 -3.3856 -3.3856 -3.0891 -3.0891 -3.0240 -3.0240 -2.9507 -2.9507 -2.8772 -2.8772 -2.5759 -2.5759 -2.5084 -2.5084 -2.3830 -2.3830 -2.3333 -2.3333 -2.1156 -2.1156 -1.9542 -1.9542 -1.8669 -1.8669 -1.7506 -1.7506 -1.6642 -1.6642 -1.5824 -1.5824 -1.4685 -1.4685 -1.3938 -1.3938 -1.3496 -1.3496 -1.2714 -1.2714 -1.1532 -1.1532 -1.1267 -1.1267 -0.8451 -0.8451 -0.7065 -0.7065 -0.6592 -0.6592 -0.6004 -0.6004 -0.4168 -0.4168 -0.2858 -0.2858 -0.2215 -0.2215 -0.1687 -0.1687 -0.0830 -0.0830 -0.0059 -0.0059 0.1804 0.1804 0.2357 0.2357 0.5340 0.5340 0.6944 0.6944 0.7836 0.7836 0.8792 0.8792 3.1246 3.1246 3.2602 3.2602 3.3295 3.3295 3.3396 3.3396 3.4487 3.4487 3.5323 3.5323 3.5469 3.5469 3.5878 3.5878 3.6460 3.6460 3.7142 3.7142 3.7539 3.7539 3.7996 3.7996 3.8295 3.8295 3.9263 3.9263 3.9525 3.9525 4.0019 4.0019 4.8232 4.8232 5.0565 5.0565 5.1420 5.1420 5.1564 5.1564 9.2608 9.2608 9.3727 9.3727 9.7842 9.7842 9.8298 9.8298 9.9032 9.9032 10.0530 10.0530 10.2021 10.2021 10.2380 10.2380 10.4672 10.4672 10.5936 10.5936 10.6618 10.6618 10.8895 10.8895 11.0524 11.0524 11.0702 11.0702 11.3415 11.3415 11.3939 11.3940 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.5594 0.3654 ( 41484 PWs) bands (ev): -16.5321 -16.5321 -16.5172 -16.5172 -16.4888 -16.4888 -16.4878 -16.4878 -14.2843 -14.2843 -14.1528 -14.1528 -14.1489 -14.1489 -14.0799 -14.0799 -13.9635 -13.9635 -13.9606 -13.9606 -13.8902 -13.8902 -13.8464 -13.8464 -13.2743 -13.2743 -13.2667 -13.2667 -13.1886 -13.1886 -13.1842 -13.1842 -12.9832 -12.9832 -12.9788 -12.9788 -12.9397 -12.9397 -12.8921 -12.8921 -3.7966 -3.7966 -3.7257 -3.7257 -3.5901 -3.5901 -3.5046 -3.5046 -3.0589 -3.0589 -2.9923 -2.9923 -2.9460 -2.9460 -2.8739 -2.8739 -2.5380 -2.5380 -2.4595 -2.4595 -2.3926 -2.3926 -2.3557 -2.3557 -2.0201 -2.0201 -1.9795 -1.9795 -1.8701 -1.8701 -1.7537 -1.7537 -1.7095 -1.7095 -1.6289 -1.6289 -1.5384 -1.5384 -1.4197 -1.4197 -1.3386 -1.3386 -1.2662 -1.2662 -1.1409 -1.1409 -1.0672 -1.0672 -0.9345 -0.9345 -0.7374 -0.7374 -0.7189 -0.7189 -0.5969 -0.5969 -0.4091 -0.4091 -0.2681 -0.2681 -0.2115 -0.2115 -0.1419 -0.1419 -0.1039 -0.1039 -0.0193 -0.0193 0.1461 0.1461 0.2554 0.2554 0.5244 0.5244 0.7062 0.7062 0.8190 0.8190 0.8437 0.8437 3.1257 3.1257 3.2334 3.2334 3.2699 3.2699 3.3283 3.3283 3.4574 3.4574 3.5135 3.5135 3.6285 3.6285 3.6589 3.6589 3.6934 3.6934 3.7152 3.7152 3.7789 3.7789 3.8442 3.8442 3.8774 3.8774 3.8879 3.8879 3.9338 3.9338 3.9983 3.9983 4.8640 4.8640 5.0154 5.0154 5.1196 5.1196 5.1515 5.1515 9.4270 9.4270 9.6328 9.6328 9.8602 9.8602 9.9558 9.9558 10.0649 10.0649 10.0888 10.0888 10.2448 10.2448 10.4203 10.4203 10.4832 10.4832 10.5650 10.5650 10.7396 10.7396 10.7999 10.7999 10.9261 10.9261 10.9847 10.9847 11.2602 11.2602 11.3158 11.3158 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.5594-0.4801 ( 41525 PWs) bands (ev): -16.5326 -16.5326 -16.5164 -16.5164 -16.4893 -16.4893 -16.4876 -16.4876 -14.2355 -14.2355 -14.2307 -14.2307 -14.1264 -14.1264 -14.0696 -14.0696 -13.9909 -13.9909 -13.9633 -13.9633 -13.8909 -13.8909 -13.8185 -13.8185 -13.2778 -13.2778 -13.2678 -13.2678 -13.1842 -13.1842 -13.1805 -13.1805 -12.9983 -12.9983 -12.9669 -12.9669 -12.9259 -12.9259 -12.9065 -12.9065 -3.7885 -3.7885 -3.7061 -3.7061 -3.6548 -3.6548 -3.4451 -3.4451 -3.1128 -3.1128 -2.9980 -2.9980 -2.9650 -2.9650 -2.8727 -2.8727 -2.5654 -2.5654 -2.4267 -2.4267 -2.3973 -2.3973 -2.3246 -2.3246 -2.0959 -2.0959 -1.9344 -1.9344 -1.8647 -1.8647 -1.7683 -1.7683 -1.7044 -1.7044 -1.5762 -1.5762 -1.4796 -1.4796 -1.3763 -1.3763 -1.3172 -1.3172 -1.2575 -1.2575 -1.1879 -1.1879 -1.0834 -1.0834 -0.8903 -0.8903 -0.8706 -0.8706 -0.6393 -0.6393 -0.6320 -0.6320 -0.3636 -0.3636 -0.2866 -0.2866 -0.2315 -0.2315 -0.1614 -0.1614 -0.0525 -0.0525 0.0427 0.0427 0.1018 0.1018 0.1855 0.1855 0.5780 0.5780 0.6465 0.6465 0.7725 0.7725 0.8709 0.8709 3.1752 3.1752 3.2355 3.2355 3.2762 3.2762 3.2891 3.2891 3.4904 3.4904 3.4937 3.4937 3.6263 3.6263 3.6465 3.6465 3.7134 3.7134 3.7335 3.7335 3.7700 3.7700 3.8125 3.8125 3.8223 3.8223 3.9352 3.9352 3.9519 3.9519 3.9861 3.9861 4.8887 4.8887 4.9680 4.9680 5.1228 5.1228 5.1674 5.1674 9.4965 9.4965 9.5151 9.5151 9.7587 9.7587 9.7919 9.7919 10.0064 10.0064 10.2732 10.2732 10.3151 10.3151 10.4347 10.4347 10.5639 10.5639 10.6187 10.6187 10.6568 10.6568 10.8846 10.8846 11.0917 11.0917 11.1821 11.1821 11.2560 11.2560 11.2899 11.2899 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 41487 PWs) bands (ev): -16.5625 -16.5625 -16.5391 -16.5391 -16.4837 -16.4837 -16.4761 -16.4761 -14.3411 -14.3411 -14.2457 -14.2457 -14.0578 -14.0578 -13.9964 -13.9964 -13.9121 -13.9121 -13.8790 -13.8790 -13.8609 -13.8609 -13.8564 -13.8564 -13.2502 -13.2502 -13.2299 -13.2299 -13.1615 -13.1615 -13.1514 -13.1514 -13.1139 -13.1139 -13.0945 -13.0945 -12.9352 -12.9352 -12.8972 -12.8972 -3.8177 -3.8177 -3.7084 -3.7084 -3.4708 -3.4708 -3.4183 -3.4183 -3.0777 -3.0777 -3.0062 -3.0062 -2.9594 -2.9594 -2.8453 -2.8453 -2.6664 -2.6664 -2.5258 -2.5258 -2.4607 -2.4607 -2.4455 -2.4455 -2.0736 -2.0736 -1.9993 -1.9993 -1.8754 -1.8754 -1.8504 -1.8504 -1.6867 -1.6867 -1.5961 -1.5961 -1.5388 -1.5388 -1.5040 -1.5040 -1.4159 -1.4159 -1.3564 -1.3564 -1.2317 -1.2317 -1.1893 -1.1893 -0.8665 -0.8665 -0.7754 -0.7754 -0.6212 -0.6212 -0.5623 -0.5623 -0.2613 -0.2613 -0.1992 -0.1992 -0.1439 -0.1439 -0.1036 -0.1036 -0.0247 -0.0247 0.0034 0.0034 0.0881 0.0881 0.1416 0.1416 0.6583 0.6583 0.7243 0.7243 0.8986 0.8986 0.9438 0.9438 3.2388 3.2388 3.2467 3.2467 3.3409 3.3409 3.3854 3.3854 3.4887 3.4887 3.5412 3.5412 3.5624 3.5624 3.5717 3.5717 3.6770 3.6770 3.7585 3.7585 3.7931 3.7931 3.8234 3.8234 3.8598 3.8598 3.9165 3.9165 3.9817 3.9817 4.0052 4.0052 4.9785 4.9785 5.0008 5.0008 5.0180 5.0180 5.0958 5.0958 8.9260 8.9260 9.4735 9.4735 9.9872 9.9872 9.9991 9.9991 10.1106 10.1106 10.1887 10.1887 10.2922 10.2922 10.3591 10.3591 10.4217 10.4217 10.5221 10.5221 10.6475 10.6475 10.6761 10.6761 10.7668 10.7668 11.1137 11.1137 11.1491 11.1491 11.1630 11.1630 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.0000 0.4228 ( 41522 PWs) bands (ev): -16.5534 -16.5534 -16.5408 -16.5408 -16.4855 -16.4855 -16.4808 -16.4808 -14.3165 -14.3165 -14.2675 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3.7379 3.7379 3.7896 3.7896 3.8084 3.8084 3.8495 3.8495 3.8825 3.8825 3.9137 3.9137 3.9732 3.9732 3.9996 3.9996 4.9694 4.9694 4.9792 4.9792 5.0295 5.0295 5.0681 5.0681 9.2949 9.2949 9.6591 9.6591 9.8304 9.8304 9.9421 9.9421 9.9720 9.9720 10.0586 10.0586 10.2560 10.2560 10.4195 10.4195 10.6055 10.6055 10.6318 10.6318 10.8479 10.8479 10.9271 10.9271 10.9618 10.9618 11.0378 11.0378 11.1860 11.1861 11.2494 11.2494 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.5594-0.0573 ( 41468 PWs) bands (ev): -16.5333 -16.5333 -16.5181 -16.5181 -16.4883 -16.4883 -16.4872 -16.4872 -14.2717 -14.2717 -14.2160 -14.2160 -14.1192 -14.1192 -14.0912 -14.0912 -13.9411 -13.9411 -13.9329 -13.9329 -13.8969 -13.8969 -13.8417 -13.8417 -13.2795 -13.2795 -13.2748 -13.2748 -13.1669 -13.1669 -13.1638 -13.1638 -13.0107 -13.0107 -12.9978 -12.9978 -12.9300 -12.9300 -12.9007 -12.9007 -3.8517 -3.8517 -3.8015 -3.8015 -3.5078 -3.5078 -3.3920 -3.3920 -3.0836 -3.0836 -3.0244 -3.0244 -2.9396 -2.9396 -2.8635 -2.8635 -2.6081 -2.6081 -2.5238 -2.5238 -2.3639 -2.3639 -2.3102 -2.3102 -2.1200 -2.1200 -2.0064 -2.0064 -1.8593 -1.8593 -1.8104 -1.8104 -1.6331 -1.6331 -1.5557 -1.5557 -1.4716 -1.4716 -1.4156 -1.4156 -1.3408 -1.3408 -1.2595 -1.2595 -1.1745 -1.1745 -1.0997 -1.0997 -0.8340 -0.8340 -0.7560 -0.7560 -0.6632 -0.6632 -0.6159 -0.6159 -0.3795 -0.3795 -0.2980 -0.2980 -0.2088 -0.2088 -0.1677 -0.1677 -0.0668 -0.0668 -0.0221 -0.0221 0.1722 0.1722 0.2220 0.2220 0.5739 0.5739 0.6490 0.6490 0.8284 0.8284 0.8740 0.8740 3.1459 3.1459 3.2130 3.2130 3.3275 3.3275 3.3516 3.3516 3.5075 3.5075 3.5409 3.5409 3.5589 3.5589 3.6056 3.6056 3.6420 3.6420 3.6987 3.6987 3.7310 3.7310 3.7651 3.7651 3.8361 3.8361 3.8951 3.8951 3.9563 3.9563 3.9893 3.9893 4.9057 4.9057 5.0392 5.0392 5.1259 5.1259 5.1379 5.1379 9.3058 9.3058 9.4432 9.4432 9.7233 9.7233 9.8565 9.8565 9.9818 9.9818 10.1503 10.1503 10.3212 10.3212 10.4253 10.4253 10.4495 10.4495 10.4842 10.4842 10.6311 10.6311 10.8265 10.8265 10.9538 10.9538 11.0977 11.0977 11.2772 11.2772 11.3101 11.3102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.5594 0.3654 ( 41484 PWs) bands (ev): -16.5274 -16.5274 -16.5197 -16.5197 -16.4897 -16.4897 -16.4889 -16.4889 -14.2734 -14.2734 -14.2193 -14.2193 -14.1368 -14.1368 -14.0932 -14.0932 -13.9467 -13.9467 -13.9168 -13.9168 -13.8717 -13.8717 -13.8477 -13.8477 -13.2807 -13.2807 -13.2746 -13.2746 -13.1900 -13.1900 -13.1836 -13.1836 -12.9906 -12.9906 -12.9857 -12.9857 -12.9232 -12.9232 -12.9014 -12.9014 -3.7821 -3.7821 -3.7477 -3.7477 -3.5447 -3.5447 -3.4898 -3.4898 -3.0464 -3.0464 -3.0085 -3.0085 -2.9771 -2.9771 -2.9320 -2.9320 -2.5016 -2.5016 -2.4458 -2.4458 -2.3818 -2.3818 -2.3443 -2.3443 -2.0671 -2.0671 -2.0038 -2.0038 -1.8668 -1.8668 -1.8025 -1.8025 -1.6602 -1.6602 -1.5964 -1.5964 -1.5024 -1.5024 -1.4533 -1.4533 -1.3121 -1.3121 -1.2482 -1.2482 -1.1468 -1.1468 -1.0857 -1.0857 -0.9068 -0.9068 -0.8317 -0.8317 -0.6214 -0.6214 -0.5682 -0.5682 -0.4408 -0.4408 -0.3394 -0.3394 -0.2185 -0.2185 -0.1663 -0.1663 -0.0548 -0.0548 0.0083 0.0083 0.1288 0.1288 0.2059 0.2059 0.5643 0.5643 0.6633 0.6633 0.8199 0.8199 0.8703 0.8703 3.1465 3.1465 3.2129 3.2129 3.3069 3.3069 3.3382 3.3382 3.5109 3.5109 3.5290 3.5290 3.6049 3.6049 3.6475 3.6475 3.6787 3.6787 3.7266 3.7266 3.7645 3.7645 3.8033 3.8033 3.8421 3.8421 3.8958 3.8958 3.9509 3.9509 3.9928 3.9928 4.9290 4.9290 5.0322 5.0322 5.0820 5.0820 5.1248 5.1248 9.4531 9.4531 9.5588 9.5588 9.8753 9.8753 10.0481 10.0481 10.1099 10.1099 10.1351 10.1351 10.2223 10.2223 10.3764 10.3764 10.5221 10.5221 10.6575 10.6575 10.7136 10.7136 10.7775 10.7775 11.0080 11.0080 11.0516 11.0516 11.1692 11.1692 11.2777 11.2777 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.5594-0.4801 ( 41500 PWs) bands (ev): -16.5277 -16.5277 -16.5193 -16.5193 -16.4899 -16.4899 -16.4887 -16.4887 -14.2371 -14.2371 -14.2349 -14.2349 -14.1516 -14.1516 -14.1173 -14.1173 -13.9464 -13.9464 -13.9201 -13.9201 -13.8670 -13.8670 -13.8313 -13.8313 -13.2792 -13.2792 -13.2748 -13.2748 -13.1900 -13.1900 -13.1852 -13.1852 -12.9900 -12.9900 -12.9739 -12.9739 -12.9228 -12.9228 -12.9137 -12.9137 -3.7691 -3.7691 -3.7334 -3.7334 -3.5838 -3.5838 -3.4757 -3.4757 -3.1007 -3.1007 -3.0194 -3.0194 -2.9711 -2.9711 -2.9218 -2.9218 -2.5592 -2.5592 -2.4827 -2.4827 -2.3232 -2.3232 -2.2959 -2.2959 -2.0863 -2.0863 -1.9608 -1.9608 -1.8641 -1.8641 -1.7890 -1.7890 -1.6611 -1.6611 -1.5675 -1.5675 -1.5086 -1.5086 -1.4182 -1.4182 -1.2840 -1.2840 -1.2194 -1.2194 -1.1595 -1.1595 -1.0971 -1.0971 -0.9147 -0.9147 -0.8722 -0.8722 -0.6448 -0.6448 -0.6107 -0.6107 -0.3854 -0.3854 -0.3493 -0.3493 -0.2181 -0.2181 -0.1675 -0.1675 -0.0411 -0.0411 0.0123 0.0123 0.1282 0.1282 0.1780 0.1780 0.5933 0.5933 0.6318 0.6318 0.8009 0.8009 0.8595 0.8595 3.1948 3.1948 3.2429 3.2429 3.2794 3.2794 3.3098 3.3098 3.5171 3.5171 3.5348 3.5348 3.6231 3.6231 3.6320 3.6320 3.6959 3.6959 3.7196 3.7196 3.7440 3.7440 3.7921 3.7921 3.8556 3.8556 3.9064 3.9064 3.9415 3.9415 3.9708 3.9708 4.9397 4.9397 4.9830 4.9830 5.1114 5.1114 5.1336 5.1336 9.4089 9.4089 9.5120 9.5120 9.8203 9.8203 9.9962 9.9962 10.0657 10.0657 10.1852 10.1852 10.2360 10.2360 10.3450 10.3450 10.6309 10.6309 10.7030 10.7030 10.7946 10.7946 10.9174 10.9174 10.9797 10.9797 11.0999 11.0999 11.1892 11.1892 11.3156 11.3157 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 7.9184 ev ! total energy = -755.10375069 Ry Harris-Foulkes estimate = -755.10375069 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -338.33137038 Ry hartree contribution = 248.43610573 Ry xc contribution = -159.88891632 Ry ewald contribution = -505.31956972 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Cs2CO3.save init_run : 17.15s CPU 12.86s WALL ( 1 calls) electrons : 768.31s CPU 597.43s WALL ( 1 calls) Called by init_run: wfcinit : 13.16s CPU 9.84s WALL ( 1 calls) potinit : 0.48s CPU 0.45s WALL ( 1 calls) Called by electrons: c_bands : 606.09s CPU 506.47s WALL ( 15 calls) sum_band : 137.11s CPU 71.35s WALL ( 15 calls) v_of_rho : 0.59s CPU 0.31s WALL ( 16 calls) v_h : 0.05s CPU 0.02s WALL ( 16 calls) v_xc : 0.54s CPU 0.29s WALL ( 16 calls) newd : 24.97s CPU 19.65s WALL ( 16 calls) mix_rho : 0.74s CPU 0.39s WALL ( 15 calls) Called by c_bands: init_us_2 : 5.22s CPU 2.78s WALL ( 310 calls) cegterg : 512.36s CPU 455.76s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.19s WALL ( 150 calls) addusdens : 1.59s CPU 1.08s WALL ( 15 calls) Called by *egterg: h_psi : 323.36s CPU 261.28s WALL ( 818 calls) s_psi : 38.98s CPU 38.87s WALL ( 818 calls) g_psi : 1.05s CPU 1.09s WALL ( 658 calls) cdiaghg : 65.56s CPU 66.41s WALL ( 808 calls) cegterg:over : 33.47s CPU 33.52s WALL ( 658 calls) cegterg:upda : 31.14s CPU 32.94s WALL ( 658 calls) cegterg:last : 11.58s CPU 11.62s WALL ( 154 calls) cdiaghg:chol : 4.48s CPU 4.54s WALL ( 808 calls) cdiaghg:inve : 3.24s CPU 3.33s WALL ( 808 calls) cdiaghg:para : 6.32s CPU 6.38s WALL ( 1616 calls) Called by h_psi: h_psi:vloc : 221.17s CPU 158.97s WALL ( 818 calls) h_psi:vnl : 100.06s CPU 100.26s WALL ( 818 calls) add_vuspsi : 52.28s CPU 52.54s WALL ( 818 calls) General routines calbec : 97.28s CPU 72.93s WALL ( 968 calls) fft : 1.11s CPU 0.58s WALL ( 480 calls) ffts : 0.33s CPU 0.17s WALL ( 124 calls) fftw : 278.63s CPU 183.23s WALL ( 383912 calls) interpolate : 0.62s CPU 0.33s WALL ( 124 calls) Parallel routines fft_scatter : 64.29s CPU 53.53s WALL ( 384516 calls) PWSCF : 13m16.67s CPU 10m26.97s WALL This run was terminated on: 0:37:28 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=