Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:23 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 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 80 46 12 4144 1795 253 Max 81 47 13 4148 1819 257 Sum 5769 3321 897 298519 130155 18353 bravais-lattice index = 14 lattice parameter (alat) = 19.4850 a.u. unit-cell volume = 2990.3423 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 47.0000 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)= 19.484965 celldm(2)= 0.585200 celldm(3)= 0.700805 celldm(4)= 0.168833 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 0.585200 0.000000 ) a(3) = ( 0.000000 0.118319 0.690745 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.708817 -0.292707 ) b(3) = ( 0.000000 0.000000 1.447713 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 3 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. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( 0.0591597 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3453723 ) 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 ) ( -0.0591597 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3453723 ) 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 0.4825710), wk = 0.0740741 k( 3) = ( 0.0000000 0.5696056 -0.0975691), wk = 0.0740741 k( 4) = ( 0.0000000 0.5696056 0.3850019), wk = 0.0740741 k( 5) = ( 0.0000000 0.5696056 -0.5801401), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.4825710), wk = 0.1481481 k( 8) = ( 0.3333333 0.5696056 -0.0975691), wk = 0.1481481 k( 9) = ( 0.3333333 0.5696056 0.3850019), wk = 0.1481481 k( 10) = ( 0.3333333 0.5696056 -0.5801401), 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: 298519 G-vectors FFT dimensions: ( 120, 72, 80) Smooth grid: 130155 G-vectors FFT dimensions: ( 90, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 460, 144) NL pseudopotentials 1.82 Mb ( 230, 520) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.03 Mb ( 4147) G-vector shells 0.03 Mb ( 4033) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.04 Mb ( 460, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.29 Mb ( 520, 2, 144) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 119.99965, renormalised to 120.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 92.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 17.9 secs total energy = -538.94155136 Ry Harris-Foulkes estimate = -540.31225786 Ry estimated scf accuracy < 1.86263724 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.2 total cpu time spent up to now is 30.0 secs total energy = -538.78220877 Ry Harris-Foulkes estimate = -540.96897200 Ry estimated scf accuracy < 5.51850453 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.0 total cpu time spent up to now is 40.4 secs total energy = -539.86944023 Ry Harris-Foulkes estimate = -539.91474698 Ry estimated scf accuracy < 0.11419004 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-05, avg # of iterations = 3.0 total cpu time spent up to now is 48.8 secs total energy = -539.88315233 Ry Harris-Foulkes estimate = -539.89368417 Ry estimated scf accuracy < 0.02105613 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 3.0 total cpu time spent up to now is 58.0 secs total energy = -539.88853228 Ry Harris-Foulkes estimate = -539.88939260 Ry estimated scf accuracy < 0.00194698 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.3 total cpu time spent up to now is 66.6 secs total energy = -539.88892421 Ry Harris-Foulkes estimate = -539.88908615 Ry estimated scf accuracy < 0.00031255 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 2.1 total cpu time spent up to now is 74.7 secs total energy = -539.88900247 Ry Harris-Foulkes estimate = -539.88901780 Ry estimated scf accuracy < 0.00003403 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 3.0 total cpu time spent up to now is 83.5 secs total energy = -539.88901055 Ry Harris-Foulkes estimate = -539.88901097 Ry estimated scf accuracy < 0.00000089 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 93.3 secs total energy = -539.88901092 Ry Harris-Foulkes estimate = -539.88901097 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.2 total cpu time spent up to now is 101.5 secs total energy = -539.88901095 Ry Harris-Foulkes estimate = -539.88901096 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 3.0 total cpu time spent up to now is 110.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16279 PWs) bands (ev): -20.5733 -20.5733 -20.5662 -20.5662 -20.5360 -20.5360 -20.5329 -20.5329 -15.2797 -15.2797 -15.2173 -15.2173 -15.1678 -15.1678 -15.0995 -15.0995 -14.3760 -14.3760 -14.3036 -14.3036 -14.2928 -14.2928 -14.2901 -14.2901 -11.2683 -11.2683 -11.2612 -11.2612 -11.1862 -11.1862 -11.1701 -11.1701 -6.8377 -6.8377 -6.7597 -6.7597 -6.7535 -6.7535 -6.5907 -6.5907 -5.0676 -5.0676 -5.0094 -5.0094 -4.9160 -4.9160 -4.7893 -4.7893 -4.7526 -4.7526 -4.7025 -4.7025 -4.5906 -4.5906 -4.5117 -4.5117 -4.3415 -4.3415 -4.1419 -4.1419 -3.9248 -3.9248 -3.7809 -3.7809 -3.1817 -3.1817 -2.9284 -2.9284 -2.8644 -2.8644 -2.5854 -2.5854 -2.2347 -2.2347 -2.0033 -2.0033 -1.7563 -1.7563 -1.6657 -1.6657 -1.1382 -1.1382 -1.0528 -1.0528 -1.0202 -1.0202 -0.8767 -0.8767 -0.8710 -0.8710 -0.8436 -0.8436 -0.7057 -0.7057 -0.5887 -0.5887 -0.5657 -0.5657 -0.5145 -0.5145 -0.4810 -0.4810 -0.4774 -0.4774 -0.0633 -0.0633 -0.0014 -0.0014 0.2899 0.2899 0.3389 0.3389 0.9217 0.9217 0.9329 0.9329 1.1484 1.1484 1.1867 1.1867 4.4527 4.4527 4.4976 4.4976 4.6161 4.6161 4.7677 4.7677 5.3468 5.3468 5.4449 5.4449 5.4603 5.4603 5.4628 5.4628 5.7213 5.7213 6.0062 6.0062 6.3788 6.3788 6.4417 6.4417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4826 ( 16303 PWs) bands (ev): -20.5641 -20.5641 -20.5579 -20.5579 -20.5454 -20.5454 -20.5412 -20.5412 -15.2506 -15.2506 -15.2179 -15.2179 -15.1640 -15.1640 -15.1316 -15.1316 -14.3748 -14.3748 -14.3422 -14.3422 -14.2823 -14.2823 -14.2666 -14.2666 -11.2514 -11.2514 -11.2330 -11.2330 -11.2080 -11.2080 -11.1899 -11.1899 -6.8567 -6.8567 -6.8082 -6.8082 -6.6840 -6.6840 -6.6129 -6.6129 -5.0404 -5.0404 -5.0123 -5.0123 -4.8891 -4.8891 -4.8276 -4.8276 -4.7648 -4.7648 -4.7557 -4.7557 -4.5398 -4.5398 -4.5226 -4.5226 -4.2380 -4.2380 -4.0612 -4.0612 -4.0111 -4.0111 -3.8910 -3.8910 -3.0841 -3.0841 -2.9362 -2.9362 -2.8369 -2.8369 -2.6911 -2.6911 -2.0641 -2.0641 -1.9098 -1.9098 -1.8097 -1.8097 -1.7522 -1.7522 -1.1075 -1.1075 -0.9885 -0.9885 -0.9746 -0.9746 -0.9371 -0.9371 -0.8180 -0.8180 -0.8115 -0.8115 -0.7245 -0.7245 -0.6896 -0.6896 -0.6111 -0.6111 -0.5580 -0.5580 -0.5008 -0.5008 -0.4711 -0.4711 -0.0397 -0.0397 0.0087 0.0087 0.3024 0.3024 0.3285 0.3285 0.7598 0.7598 0.8020 0.8020 1.2343 1.2343 1.2384 1.2384 4.4462 4.4462 4.5488 4.5488 4.6166 4.6166 4.7329 4.7329 5.2514 5.2514 5.3028 5.3028 5.5020 5.5020 5.5547 5.5547 5.8113 5.8113 5.9577 5.9577 6.3247 6.3247 6.3406 6.3406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5696-0.0976 ( 16256 PWs) bands (ev): -20.5718 -20.5718 -20.5651 -20.5651 -20.5358 -20.5358 -20.5325 -20.5325 -15.2284 -15.2284 -15.1815 -15.1815 -15.1730 -15.1730 -15.1274 -15.1274 -14.3863 -14.3863 -14.3467 -14.3467 -14.3212 -14.3212 -14.3190 -14.3190 -11.2624 -11.2624 -11.2219 -11.2219 -11.2073 -11.2073 -11.1619 -11.1619 -6.7777 -6.7777 -6.7274 -6.7274 -6.6610 -6.6610 -6.6087 -6.6087 -5.1127 -5.1127 -5.0253 -5.0253 -4.9576 -4.9576 -4.8269 -4.8269 -4.7310 -4.7310 -4.6648 -4.6648 -4.5601 -4.5601 -4.4951 -4.4951 -4.3790 -4.3790 -4.2105 -4.2105 -3.9798 -3.9798 -3.8010 -3.8010 -3.1178 -3.1178 -3.0040 -3.0040 -2.7500 -2.7500 -2.7296 -2.7296 -2.0499 -2.0499 -1.9195 -1.9195 -1.6850 -1.6850 -1.5647 -1.5647 -1.2030 -1.2030 -1.1689 -1.1689 -1.1307 -1.1307 -1.0093 -1.0093 -0.8190 -0.8190 -0.7808 -0.7808 -0.7064 -0.7064 -0.6612 -0.6612 -0.5955 -0.5955 -0.4430 -0.4430 -0.3917 -0.3917 -0.3547 -0.3547 -0.0568 -0.0568 -0.0494 -0.0494 0.2918 0.2918 0.3244 0.3244 0.8932 0.8932 0.9826 0.9826 1.0116 1.0116 1.1865 1.1865 4.3248 4.3248 4.5778 4.5778 4.6129 4.6129 4.7367 4.7367 5.2708 5.2708 5.3045 5.3045 5.3410 5.3410 5.4410 5.4410 5.9346 5.9346 6.0488 6.0488 6.3554 6.3554 6.3569 6.3569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5696 0.3850 ( 16282 PWs) bands (ev): -20.5632 -20.5632 -20.5572 -20.5572 -20.5446 -20.5446 -20.5405 -20.5405 -15.2236 -15.2236 -15.1893 -15.1893 -15.1637 -15.1637 -15.1286 -15.1286 -14.3880 -14.3880 -14.3454 -14.3454 -14.3273 -14.3273 -14.3182 -14.3182 -11.2989 -11.2989 -11.2560 -11.2560 -11.1728 -11.1728 -11.1301 -11.1301 -6.7443 -6.7443 -6.7268 -6.7268 -6.6989 -6.6989 -6.5991 -6.5991 -5.0779 -5.0779 -5.0531 -5.0531 -4.9225 -4.9225 -4.8676 -4.8676 -4.7181 -4.7181 -4.7128 -4.7128 -4.4957 -4.4957 -4.4923 -4.4923 -4.3131 -4.3131 -4.1404 -4.1404 -4.0518 -4.0518 -3.9313 -3.9313 -3.1302 -3.1302 -3.0168 -3.0168 -2.7636 -2.7636 -2.6483 -2.6483 -1.9098 -1.9098 -1.7994 -1.7994 -1.7779 -1.7779 -1.6780 -1.6780 -1.2091 -1.2091 -1.0991 -1.0991 -1.0466 -1.0466 -1.0408 -1.0408 -0.8726 -0.8726 -0.8077 -0.8077 -0.6907 -0.6907 -0.6620 -0.6620 -0.6130 -0.6130 -0.4928 -0.4928 -0.4441 -0.4441 -0.4113 -0.4113 -0.0214 -0.0214 -0.0087 -0.0087 0.3219 0.3219 0.3419 0.3419 0.7982 0.7982 0.8217 0.8217 1.1455 1.1455 1.1786 1.1786 4.4822 4.4822 4.5030 4.5030 4.5669 4.5669 4.6996 4.6996 5.1391 5.1391 5.1533 5.1533 5.4675 5.4675 5.5251 5.5251 5.8645 5.8645 6.0535 6.0535 6.3379 6.3379 6.3794 6.3794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5696-0.5801 ( 16248 PWs) bands (ev): -20.5625 -20.5625 -20.5568 -20.5568 -20.5452 -20.5452 -20.5409 -20.5409 -15.2024 -15.2024 -15.1877 -15.1877 -15.1619 -15.1619 -15.1534 -15.1534 -14.4162 -14.4162 -14.3476 -14.3476 -14.3180 -14.3180 -14.2975 -14.2975 -11.2939 -11.2939 -11.2187 -11.2187 -11.2094 -11.2094 -11.1319 -11.1319 -6.7919 -6.7919 -6.7101 -6.7101 -6.7071 -6.7071 -6.5697 -6.5697 -5.1285 -5.1285 -5.0204 -5.0204 -4.9817 -4.9817 -4.7987 -4.7987 -4.7563 -4.7563 -4.6580 -4.6580 -4.5125 -4.5125 -4.4951 -4.4951 -4.2878 -4.2878 -4.1144 -4.1144 -4.0803 -4.0803 -3.9373 -3.9373 -3.1494 -3.1494 -2.8970 -2.8970 -2.8202 -2.8202 -2.6842 -2.6842 -1.9322 -1.9322 -1.8645 -1.8645 -1.6974 -1.6974 -1.6084 -1.6084 -1.2988 -1.2988 -1.1365 -1.1365 -1.1043 -1.1043 -0.9810 -0.9810 -0.9200 -0.9200 -0.8405 -0.8405 -0.6744 -0.6744 -0.5916 -0.5916 -0.4826 -0.4826 -0.4693 -0.4693 -0.4324 -0.4324 -0.3897 -0.3897 -0.0602 -0.0602 -0.0509 -0.0509 0.2936 0.2936 0.3111 0.3111 0.6951 0.6951 0.8614 0.8614 1.1593 1.1593 1.2275 1.2275 4.3404 4.3404 4.4832 4.4832 4.6757 4.6757 4.7630 4.7630 5.1250 5.1250 5.2083 5.2083 5.4214 5.4214 5.5109 5.5109 5.8131 5.8131 6.0660 6.0660 6.3890 6.3890 6.4596 6.4596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16260 PWs) bands (ev): -20.5716 -20.5716 -20.5680 -20.5680 -20.5352 -20.5352 -20.5336 -20.5336 -15.2696 -15.2696 -15.2421 -15.2421 -15.1417 -15.1417 -15.1113 -15.1113 -14.3610 -14.3610 -14.3275 -14.3275 -14.2890 -14.2890 -14.2849 -14.2849 -11.2672 -11.2672 -11.2636 -11.2636 -11.1818 -11.1818 -11.1738 -11.1738 -6.8264 -6.8264 -6.7995 -6.7995 -6.6893 -6.6893 -6.6200 -6.6200 -5.0391 -5.0391 -4.9616 -4.9616 -4.9468 -4.9468 -4.8384 -4.8384 -4.7191 -4.7191 -4.6643 -4.6643 -4.6319 -4.6319 -4.5727 -4.5727 -4.3208 -4.3208 -4.2240 -4.2240 -3.8631 -3.8631 -3.7993 -3.7993 -3.0935 -3.0935 -2.9672 -2.9672 -2.8008 -2.8008 -2.6654 -2.6654 -2.1913 -2.1913 -2.0798 -2.0798 -1.6985 -1.6985 -1.6482 -1.6482 -1.1061 -1.1061 -1.0765 -1.0765 -0.9783 -0.9783 -0.8996 -0.8996 -0.8755 -0.8755 -0.8564 -0.8564 -0.7124 -0.7124 -0.6797 -0.6797 -0.5638 -0.5638 -0.5406 -0.5406 -0.4658 -0.4658 -0.4570 -0.4570 0.0168 0.0168 0.1209 0.1209 0.1885 0.1885 0.2908 0.2908 0.9260 0.9260 0.9317 0.9317 1.1536 1.1536 1.1730 1.1730 4.4253 4.4253 4.4491 4.4491 4.6806 4.6806 4.7547 4.7547 5.3561 5.3561 5.3939 5.3939 5.4768 5.4768 5.4957 5.4957 5.7719 5.7719 5.9181 5.9181 6.4105 6.4105 6.4390 6.4390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4826 ( 16277 PWs) bands (ev): -20.5625 -20.5625 -20.5595 -20.5595 -20.5444 -20.5444 -20.5423 -20.5423 -15.2443 -15.2443 -15.2287 -15.2287 -15.1534 -15.1534 -15.1380 -15.1380 -14.3647 -14.3647 -14.3477 -14.3477 -14.2808 -14.2808 -14.2722 -14.2722 -11.2484 -11.2484 -11.2399 -11.2399 -11.2016 -11.2016 -11.1932 -11.1932 -6.8430 -6.8430 -6.8190 -6.8190 -6.6637 -6.6637 -6.6284 -6.6284 -5.0109 -5.0109 -4.9610 -4.9610 -4.9283 -4.9283 -4.8643 -4.8643 -4.7354 -4.7354 -4.7063 -4.7063 -4.6195 -4.6195 -4.5890 -4.5890 -4.2021 -4.2021 -4.1221 -4.1221 -3.9601 -3.9601 -3.9086 -3.9086 -3.0122 -3.0122 -2.9222 -2.9222 -2.8263 -2.8263 -2.7379 -2.7379 -2.0359 -2.0359 -1.9616 -1.9616 -1.7812 -1.7812 -1.7522 -1.7522 -1.0773 -1.0773 -1.0185 -1.0185 -0.9561 -0.9561 -0.9337 -0.9337 -0.8352 -0.8352 -0.8183 -0.8183 -0.7129 -0.7129 -0.6885 -0.6885 -0.6110 -0.6110 -0.5640 -0.5640 -0.5111 -0.5111 -0.4897 -0.4897 0.0332 0.0332 0.0803 0.0803 0.2306 0.2306 0.2723 0.2723 0.7713 0.7713 0.7932 0.7932 1.2318 1.2318 1.2345 1.2345 4.4550 4.4550 4.5095 4.5095 4.6450 4.6450 4.7075 4.7075 5.2854 5.2854 5.3188 5.3188 5.5075 5.5075 5.5319 5.5319 5.8298 5.8298 5.9095 5.9095 6.3261 6.3261 6.3397 6.3397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5696-0.0976 ( 16264 PWs) bands (ev): -20.5701 -20.5701 -20.5668 -20.5668 -20.5350 -20.5350 -20.5333 -20.5333 -15.2218 -15.2218 -15.2034 -15.2034 -15.1515 -15.1515 -15.1338 -15.1338 -14.3760 -14.3760 -14.3551 -14.3551 -14.3236 -14.3236 -14.3184 -14.3184 -11.2562 -11.2562 -11.2395 -11.2395 -11.1889 -11.1889 -11.1696 -11.1696 -6.7632 -6.7632 -6.7381 -6.7381 -6.6464 -6.6464 -6.6203 -6.6203 -5.0777 -5.0777 -5.0012 -5.0012 -4.9671 -4.9671 -4.8682 -4.8682 -4.6917 -4.6917 -4.6357 -4.6357 -4.5879 -4.5879 -4.5514 -4.5514 -4.3908 -4.3908 -4.2989 -4.2989 -3.9064 -3.9064 -3.8266 -3.8266 -3.0295 -3.0295 -2.9568 -2.9568 -2.7951 -2.7951 -2.7725 -2.7725 -2.0264 -2.0264 -1.9653 -1.9653 -1.6240 -1.6240 -1.5654 -1.5654 -1.2028 -1.2028 -1.1734 -1.1734 -1.0986 -1.0986 -1.0207 -1.0207 -0.8225 -0.8225 -0.8054 -0.8054 -0.6846 -0.6846 -0.6652 -0.6652 -0.5602 -0.5602 -0.4764 -0.4764 -0.4146 -0.4146 -0.4051 -0.4051 0.0022 0.0022 0.0218 0.0218 0.2325 0.2325 0.2594 0.2594 0.9056 0.9056 0.9368 0.9368 1.0895 1.0895 1.1628 1.1628 4.3879 4.3879 4.5129 4.5129 4.6450 4.6450 4.6980 4.6980 5.2774 5.2774 5.2935 5.2935 5.3737 5.3737 5.4239 5.4239 5.9531 5.9531 6.0179 6.0179 6.3363 6.3363 6.3595 6.3595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5696 0.3850 ( 16259 PWs) bands (ev): -20.5617 -20.5617 -20.5587 -20.5587 -20.5436 -20.5436 -20.5415 -20.5415 -15.2178 -15.2178 -15.2026 -15.2026 -15.1502 -15.1502 -15.1346 -15.1346 -14.3763 -14.3763 -14.3530 -14.3530 -14.3287 -14.3287 -14.3207 -14.3207 -11.2903 -11.2903 -11.2696 -11.2696 -11.1595 -11.1595 -11.1390 -11.1390 -6.7409 -6.7409 -6.7332 -6.7332 -6.6686 -6.6686 -6.6205 -6.6205 -5.0450 -5.0450 -4.9987 -4.9987 -4.9630 -4.9630 -4.9040 -4.9040 -4.6855 -4.6855 -4.6726 -4.6726 -4.5759 -4.5759 -4.5562 -4.5562 -4.2793 -4.2793 -4.1984 -4.1984 -4.0041 -4.0041 -3.9507 -3.9507 -3.0524 -3.0524 -2.9831 -2.9831 -2.7718 -2.7718 -2.7028 -2.7028 -1.8929 -1.8929 -1.8474 -1.8474 -1.7316 -1.7316 -1.6904 -1.6904 -1.1802 -1.1802 -1.1208 -1.1208 -1.0461 -1.0461 -1.0253 -1.0253 -0.8527 -0.8527 -0.8168 -0.8168 -0.7007 -0.7007 -0.6609 -0.6609 -0.5973 -0.5973 -0.5164 -0.5164 -0.4544 -0.4544 -0.4249 -0.4249 0.0202 0.0202 0.0381 0.0381 0.2861 0.2861 0.3067 0.3067 0.7879 0.7879 0.8005 0.8005 1.1613 1.1613 1.1779 1.1779 4.4780 4.4780 4.4978 4.4978 4.5961 4.5961 4.6648 4.6648 5.1448 5.1448 5.1655 5.1655 5.4755 5.4755 5.5029 5.5029 5.9105 5.9105 6.0090 6.0090 6.3406 6.3406 6.3687 6.3687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5696-0.5801 ( 16274 PWs) bands (ev): -20.5611 -20.5611 -20.5582 -20.5582 -20.5441 -20.5441 -20.5420 -20.5420 -15.1991 -15.1991 -15.1919 -15.1919 -15.1594 -15.1594 -15.1553 -15.1553 -14.4018 -14.4018 -14.3694 -14.3694 -14.3083 -14.3083 -14.2994 -14.2994 -11.2837 -11.2837 -11.2548 -11.2548 -11.1731 -11.1731 -11.1431 -11.1431 -6.7782 -6.7782 -6.7484 -6.7484 -6.6515 -6.6515 -6.5939 -6.5939 -5.1008 -5.1008 -5.0321 -5.0321 -4.9429 -4.9429 -4.8354 -4.8354 -4.7235 -4.7235 -4.6343 -4.6343 -4.5925 -4.5925 -4.5542 -4.5542 -4.2566 -4.2566 -4.1780 -4.1780 -4.0183 -4.0183 -3.9586 -3.9586 -3.0519 -3.0519 -2.9024 -2.9024 -2.8159 -2.8159 -2.7328 -2.7328 -1.9180 -1.9180 -1.8830 -1.8830 -1.6727 -1.6727 -1.6283 -1.6283 -1.2691 -1.2691 -1.1914 -1.1914 -1.0402 -1.0402 -0.9804 -0.9804 -0.8896 -0.8896 -0.8414 -0.8414 -0.6713 -0.6713 -0.6285 -0.6285 -0.5291 -0.5291 -0.5117 -0.5117 -0.4156 -0.4156 -0.3845 -0.3845 0.0047 0.0047 0.0696 0.0696 0.1919 0.1919 0.2482 0.2482 0.7317 0.7317 0.8128 0.8128 1.1871 1.1871 1.2193 1.2193 4.3714 4.3714 4.4486 4.4486 4.6861 4.6861 4.7283 4.7283 5.1541 5.1541 5.2021 5.2021 5.4398 5.4398 5.4969 5.4969 5.8532 5.8532 5.9791 5.9791 6.4259 6.4259 6.4598 6.4598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.1011 ev ! total energy = -539.88901095 Ry Harris-Foulkes estimate = -539.88901095 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -218.63873442 Ry hartree contribution = 154.63272970 Ry xc contribution = -154.65947406 Ry ewald contribution = -321.22353217 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CSCl2O.save init_run : 3.54s CPU 3.72s WALL ( 1 calls) electrons : 99.28s CPU 101.79s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 2.57s WALL ( 1 calls) potinit : 0.16s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 83.52s CPU 84.35s WALL ( 11 calls) sum_band : 12.72s CPU 13.57s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.17s CPU 0.17s WALL ( 12 calls) newd : 2.86s CPU 3.68s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 230 calls) cegterg : 79.06s CPU 79.78s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.74s CPU 1.75s WALL ( 110 calls) addusdens : 1.40s CPU 2.10s WALL ( 11 calls) Called by *egterg: h_psi : 50.26s CPU 50.99s WALL ( 448 calls) s_psi : 7.61s CPU 7.67s WALL ( 448 calls) g_psi : 0.05s CPU 0.08s WALL ( 328 calls) cdiaghg : 14.23s CPU 14.21s WALL ( 438 calls) cegterg:over : 3.54s CPU 3.57s WALL ( 328 calls) cegterg:upda : 2.50s CPU 2.56s WALL ( 328 calls) cegterg:last : 1.02s CPU 1.02s WALL ( 110 calls) cdiaghg:chol : 0.70s CPU 0.70s WALL ( 438 calls) cdiaghg:inve : 0.55s CPU 0.54s WALL ( 438 calls) cdiaghg:para : 1.06s CPU 1.06s WALL ( 876 calls) Called by h_psi: h_psi:vloc : 37.71s CPU 38.42s WALL ( 448 calls) h_psi:vnl : 12.43s CPU 12.44s WALL ( 448 calls) add_vuspsi : 6.58s CPU 6.58s WALL ( 448 calls) General routines calbec : 7.88s CPU 7.92s WALL ( 558 calls) fft : 0.50s CPU 0.52s WALL ( 356 calls) ffts : 0.03s CPU 0.04s WALL ( 92 calls) fftw : 41.65s CPU 42.53s WALL ( 209176 calls) interpolate : 0.14s CPU 0.16s WALL ( 92 calls) Parallel routines fft_scatter : 25.14s CPU 25.60s WALL ( 209624 calls) PWSCF : 1m49.17s CPU 1m55.28s WALL This run was terminated on: 5:59:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=