Program PWSCF v.5.4.0 starts on 22Mar2017 at 4: 4:30 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 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 44 44 11 3720 3645 501 Max 45 45 12 3735 3672 512 Sum 3217 3205 847 268493 263417 36623 bravais-lattice index = 14 lattice parameter (alat) = 12.0122 a.u. unit-cell volume = 2724.8720 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 12.012194 celldm(2)= 1.000000 celldm(3)= 1.815300 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.815300 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.550873 ) 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 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 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 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 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 0.1836244), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1836244), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1836244), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1836244), wk = 0.2500000 k( 9) = ( 0.0000000 -0.2886751 0.1836244), wk = 0.1250000 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 = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 268493 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 263417 G-vectors FFT dimensions: ( 72, 72, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.26 Mb ( 936, 158) NL pseudopotentials 3.94 Mb ( 468, 552) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3724) G-vector shells 0.01 Mb ( 1774) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.03 Mb ( 936, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.66 Mb ( 552, 2, 158) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 131.84710, renormalised to 132.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 32.9 secs total energy = -628.71793985 Ry Harris-Foulkes estimate = -632.33067350 Ry estimated scf accuracy < 4.79972236 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 5.0 total cpu time spent up to now is 55.1 secs total energy = -629.34502664 Ry Harris-Foulkes estimate = -632.89117955 Ry estimated scf accuracy < 7.82635452 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 3.2 total cpu time spent up to now is 68.9 secs total energy = -630.20339431 Ry Harris-Foulkes estimate = -630.37443210 Ry estimated scf accuracy < 0.49069649 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 6.6 total cpu time spent up to now is 97.7 secs total energy = -630.96849709 Ry Harris-Foulkes estimate = -631.11568232 Ry estimated scf accuracy < 0.44821262 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 1.3 total cpu time spent up to now is 110.1 secs total energy = -630.91304844 Ry Harris-Foulkes estimate = -630.98524477 Ry estimated scf accuracy < 0.14596920 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.1 total cpu time spent up to now is 131.3 secs total energy = -630.99933169 Ry Harris-Foulkes estimate = -631.01405673 Ry estimated scf accuracy < 0.06257207 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 1.8 total cpu time spent up to now is 143.3 secs total energy = -630.98736624 Ry Harris-Foulkes estimate = -631.00052185 Ry estimated scf accuracy < 0.03072061 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 3.7 total cpu time spent up to now is 161.9 secs total energy = -630.99730254 Ry Harris-Foulkes estimate = -630.99779111 Ry estimated scf accuracy < 0.00132484 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 15.1 total cpu time spent up to now is 187.1 secs total energy = -630.99732375 Ry Harris-Foulkes estimate = -630.99741593 Ry estimated scf accuracy < 0.00030001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 4.7 total cpu time spent up to now is 207.5 secs total energy = -630.99743388 Ry Harris-Foulkes estimate = -630.99743806 Ry estimated scf accuracy < 0.00000799 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-09, avg # of iterations = 4.8 total cpu time spent up to now is 227.9 secs total energy = -630.99743749 Ry Harris-Foulkes estimate = -630.99743715 Ry estimated scf accuracy < 0.00000060 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-10, avg # of iterations = 4.0 total cpu time spent up to now is 250.5 secs total energy = -630.99743750 Ry Harris-Foulkes estimate = -630.99743821 Ry estimated scf accuracy < 0.00000418 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-10, avg # of iterations = 1.0 total cpu time spent up to now is 262.8 secs total energy = -630.99743645 Ry Harris-Foulkes estimate = -630.99743755 Ry estimated scf accuracy < 0.00000264 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-10, avg # of iterations = 4.0 total cpu time spent up to now is 286.5 secs total energy = -630.99743710 Ry Harris-Foulkes estimate = -630.99743712 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-11, avg # of iterations = 1.3 total cpu time spent up to now is 299.3 secs total energy = -630.99743710 Ry Harris-Foulkes estimate = -630.99743710 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-12, avg # of iterations = 4.0 total cpu time spent up to now is 320.4 secs total energy = -630.99743711 Ry Harris-Foulkes estimate = -630.99743711 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-12, avg # of iterations = 1.0 total cpu time spent up to now is 332.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32895 PWs) bands (ev): -19.9841 -19.9841 -19.9702 -19.9702 -19.1829 -19.1829 -19.1645 -19.1645 -16.1873 -16.1873 -16.1810 -16.1810 -16.1735 -16.1735 -16.1672 -16.1672 -15.7662 -15.7662 -15.7591 -15.7591 -15.7535 -15.7535 -15.7464 -15.7464 -14.7894 -14.7894 -14.7779 -14.7779 -14.7312 -14.7312 -14.7205 -14.7205 -7.6769 -7.6769 -7.6040 -7.6040 -4.8577 -4.8577 -4.8369 -4.8369 -4.1053 -4.1053 -4.0354 -4.0354 -3.8313 -3.8313 -3.7465 -3.7465 -3.5951 -3.5951 -3.4609 -3.4609 -3.1118 -3.1118 -3.0311 -3.0311 -2.8419 -2.8419 -2.6673 -2.6673 -2.5933 -2.5933 -2.5577 -2.5577 -2.4668 -2.4668 -2.4005 -2.4005 -2.0991 -2.0991 -1.9852 -1.9852 -1.8852 -1.8852 -1.8278 -1.8278 -1.8008 -1.8008 -1.6680 -1.6680 -1.6430 -1.6430 -1.4651 -1.4651 -1.0890 -1.0890 -0.8064 -0.8064 0.2405 0.2405 0.3333 0.3333 0.3675 0.3675 0.4305 0.4305 0.5467 0.5467 0.6158 0.6158 0.7091 0.7091 0.7261 0.7261 0.8234 0.8234 0.8398 0.8398 0.9158 0.9158 0.9578 0.9578 1.7950 1.7950 1.8102 1.8102 1.8268 1.8268 1.8340 1.8340 2.2657 2.2657 2.3658 2.3658 2.4211 2.4211 2.6111 2.6111 2.6695 2.6695 2.6948 2.6948 8.5081 8.5081 8.8555 8.8555 9.3323 9.3323 9.3600 9.3600 9.3727 9.3727 9.5026 9.5026 9.5203 9.5203 9.5878 9.5878 9.8451 9.8451 10.4717 10.4717 10.4825 10.4825 10.5468 10.5468 10.5491 10.5491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1836 ( 32948 PWs) bands (ev): -19.9807 -19.9807 -19.9737 -19.9737 -19.1782 -19.1782 -19.1690 -19.1690 -16.1858 -16.1858 -16.1826 -16.1826 -16.1720 -16.1720 -16.1688 -16.1688 -15.7644 -15.7644 -15.7609 -15.7609 -15.7517 -15.7517 -15.7481 -15.7481 -14.7867 -14.7867 -14.7810 -14.7810 -14.7283 -14.7283 -14.7230 -14.7230 -7.6592 -7.6592 -7.6227 -7.6227 -4.8531 -4.8531 -4.8426 -4.8426 -4.0857 -4.0857 -4.0517 -4.0517 -3.8089 -3.8089 -3.7673 -3.7673 -3.5631 -3.5631 -3.4962 -3.4962 -3.0933 -3.0933 -3.0533 -3.0533 -2.8042 -2.8042 -2.7192 -2.7192 -2.5939 -2.5939 -2.5750 -2.5750 -2.4384 -2.4384 -2.4071 -2.4071 -2.0324 -2.0324 -1.9713 -1.9713 -1.9248 -1.9248 -1.9053 -1.9053 -1.7588 -1.7588 -1.6959 -1.6959 -1.5811 -1.5811 -1.4988 -1.4988 -1.0199 -1.0199 -0.8798 -0.8798 0.2661 0.2661 0.3263 0.3263 0.3568 0.3568 0.4054 0.4054 0.5944 0.5944 0.6417 0.6417 0.6718 0.6718 0.6971 0.6971 0.8296 0.8296 0.8384 0.8384 0.9287 0.9287 0.9496 0.9496 1.8028 1.8028 1.8160 1.8160 1.8187 1.8187 1.8279 1.8279 2.3774 2.3774 2.3791 2.3791 2.4046 2.4046 2.5928 2.5928 2.6285 2.6285 2.6575 2.6575 8.6053 8.6053 8.7911 8.7911 9.3869 9.3869 9.4476 9.4476 9.4633 9.4633 9.4828 9.4828 9.5349 9.5349 9.5491 9.5491 9.8968 9.8968 10.1857 10.1857 10.3108 10.3114 10.3181 10.3624 10.3659 10.3668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 32932 PWs) bands (ev): -19.9798 -19.9798 -19.9696 -19.9696 -19.1782 -19.1782 -19.1648 -19.1648 -16.1940 -16.1940 -16.1901 -16.1901 -16.1770 -16.1770 -16.1716 -16.1716 -15.7733 -15.7733 -15.7688 -15.7688 -15.7567 -15.7567 -15.7505 -15.7505 -14.7728 -14.7727 -14.7706 -14.7706 -14.7259 -14.7259 -14.7248 -14.7248 -7.6717 -7.6705 -7.6071 -7.6069 -4.8394 -4.8122 -4.7531 -4.7467 -4.1567 -4.1349 -4.1142 -3.9846 -3.7905 -3.7184 -3.6525 -3.6197 -3.5982 -3.5346 -3.4752 -3.3490 -2.9388 -2.9366 -2.9082 -2.8950 -2.7839 -2.7617 -2.7134 -2.6967 -2.6465 -2.6001 -2.5999 -2.5617 -2.5374 -2.4941 -2.3760 -2.3545 -2.1830 -2.1228 -2.0927 -2.0452 -2.0218 -2.0181 -1.8903 -1.8545 -1.8248 -1.8157 -1.7623 -1.6685 -1.6593 -1.5763 -1.5741 -1.5354 -1.0460 -1.0305 -0.8521 -0.8430 0.2126 0.2597 0.2618 0.2787 0.2998 0.3000 0.4222 0.4259 0.5166 0.5199 0.5240 0.5467 0.5945 0.6052 0.6972 0.6973 0.7673 0.7775 0.7913 0.8044 0.8696 0.8768 0.9224 0.9262 1.7699 1.7705 1.7977 1.7985 1.8066 1.8090 1.8266 1.8267 2.3406 2.3408 2.3457 2.3671 2.3911 2.3938 2.5828 2.5833 2.6370 2.6379 2.6433 2.6448 8.9298 8.9345 9.0625 9.0640 9.4178 9.4286 9.4862 9.4869 9.5824 9.5854 9.6574 9.6589 9.7947 9.8006 9.8642 9.8741 9.9316 9.9378 10.1947 10.2006 10.5232 10.5251 10.5906 10.6010 10.6606 10.6713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1836 ( 32899 PWs) bands (ev): -19.9773 -19.9773 -19.9722 -19.9722 -19.1748 -19.1748 -19.1681 -19.1681 -16.1929 -16.1928 -16.1909 -16.1909 -16.1759 -16.1759 -16.1731 -16.1731 -15.7720 -15.7720 -15.7696 -15.7696 -15.7554 -15.7554 -15.7522 -15.7522 -14.7722 -14.7721 -14.7711 -14.7711 -14.7257 -14.7257 -14.7252 -14.7251 -7.6560 -7.6550 -7.6237 -7.6233 -4.8156 -4.7969 -4.7691 -4.7674 -4.1532 -4.1418 -4.0860 -4.0238 -3.7459 -3.6928 -3.6766 -3.6438 -3.5897 -3.5552 -3.4433 -3.3805 -2.9282 -2.9190 -2.9119 -2.8967 -2.7795 -2.7498 -2.7405 -2.7236 -2.6362 -2.6135 -2.5995 -2.5625 -2.5261 -2.4979 -2.3671 -2.3540 -2.1660 -2.1119 -2.1105 -2.0664 -2.0014 -1.9869 -1.9334 -1.9057 -1.7886 -1.7637 -1.7609 -1.6898 -1.6518 -1.6029 -1.5687 -1.5491 -0.9922 -0.9860 -0.8959 -0.8926 0.2182 0.2415 0.2648 0.2746 0.3185 0.3227 0.3749 0.3789 0.5461 0.5661 0.5755 0.5803 0.5900 0.5993 0.6600 0.6602 0.7677 0.7729 0.7923 0.7981 0.8857 0.8916 0.9115 0.9159 1.7741 1.7752 1.7934 1.7948 1.8057 1.8057 1.8197 1.8197 2.3509 2.3513 2.3743 2.3759 2.4295 2.4418 2.5743 2.5792 2.5993 2.5996 2.6263 2.6266 8.9892 8.9908 9.0752 9.0766 9.4660 9.4704 9.5187 9.5193 9.6039 9.6142 9.6682 9.6689 9.7608 9.7616 9.7920 9.7948 9.9826 9.9961 10.1698 10.1773 10.4058 10.4249 10.4276 10.4314 10.5284 10.5426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 32944 PWs) bands (ev): -19.9744 -19.9744 -19.9702 -19.9702 -19.1720 -19.1720 -19.1666 -19.1666 -16.2056 -16.2056 -16.1980 -16.1980 -16.1795 -16.1795 -16.1731 -16.1731 -15.7854 -15.7854 -15.7764 -15.7764 -15.7589 -15.7589 -15.7516 -15.7516 -14.7663 -14.7663 -14.7632 -14.7632 -14.7205 -14.7205 -14.7203 -14.7203 -7.6605 -7.6605 -7.6146 -7.6146 -4.7821 -4.7821 -4.6504 -4.6504 -4.1616 -4.1616 -4.0429 -4.0429 -3.6767 -3.6767 -3.6045 -3.6045 -3.5376 -3.5376 -3.4293 -3.4293 -2.8562 -2.8562 -2.8077 -2.8077 -2.7000 -2.7000 -2.6873 -2.6873 -2.5671 -2.5671 -2.5020 -2.5020 -2.4448 -2.4448 -2.3425 -2.3425 -2.2088 -2.2088 -2.0838 -2.0838 -2.0677 -2.0677 -1.9912 -1.9912 -1.8943 -1.8943 -1.7908 -1.7908 -1.6914 -1.6914 -1.6898 -1.6898 -0.9338 -0.9338 -0.9159 -0.9159 0.0424 0.0424 0.1867 0.1867 0.3244 0.3244 0.3811 0.3811 0.4133 0.4133 0.5133 0.5133 0.5521 0.5521 0.6228 0.6228 0.7495 0.7495 0.7872 0.7872 0.8891 0.8891 0.9268 0.9268 1.7587 1.7587 1.7794 1.7794 1.7940 1.7940 1.8232 1.8232 2.3152 2.3152 2.3622 2.3622 2.4579 2.4579 2.5508 2.5508 2.5578 2.5578 2.6022 2.6022 9.3384 9.3384 9.3586 9.3586 9.3835 9.3835 9.6129 9.6129 9.8950 9.8950 9.9498 9.9498 9.9774 9.9774 10.0753 10.0753 10.1095 10.1095 10.4513 10.4513 10.4920 10.4920 10.5257 10.5257 10.6421 10.6421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1836 ( 32948 PWs) bands (ev): -19.9734 -19.9734 -19.9713 -19.9713 -19.1706 -19.1706 -19.1679 -19.1679 -16.2036 -16.2036 -16.1997 -16.1997 -16.1782 -16.1782 -16.1749 -16.1749 -15.7829 -15.7829 -15.7784 -15.7784 -15.7573 -15.7573 -15.7536 -15.7536 -14.7655 -14.7655 -14.7640 -14.7640 -14.7204 -14.7204 -14.7203 -14.7203 -7.6494 -7.6494 -7.6264 -7.6264 -4.7500 -4.7500 -4.6844 -4.6844 -4.1347 -4.1347 -4.0766 -4.0766 -3.6521 -3.6521 -3.6182 -3.6182 -3.5113 -3.5113 -3.4571 -3.4571 -2.8424 -2.8424 -2.8185 -2.8185 -2.6948 -2.6948 -2.6870 -2.6870 -2.5498 -2.5498 -2.5140 -2.5140 -2.4300 -2.4300 -2.3771 -2.3771 -2.1873 -2.1873 -2.1288 -2.1288 -2.0539 -2.0539 -2.0173 -2.0173 -1.8310 -1.8310 -1.7759 -1.7759 -1.7222 -1.7222 -1.7113 -1.7113 -0.9201 -0.9201 -0.9116 -0.9116 0.0718 0.0718 0.1398 0.1398 0.3347 0.3347 0.3647 0.3647 0.4565 0.4565 0.5189 0.5189 0.5498 0.5498 0.6016 0.6016 0.7599 0.7599 0.7792 0.7792 0.8975 0.8975 0.9168 0.9168 1.7547 1.7547 1.7640 1.7640 1.8015 1.8015 1.8162 1.8162 2.3251 2.3251 2.3484 2.3484 2.4894 2.4894 2.5349 2.5349 2.5713 2.5713 2.5930 2.5930 9.3070 9.3070 9.3266 9.3266 9.5592 9.5592 9.6764 9.6764 9.8954 9.8954 9.9408 9.9408 10.0097 10.0097 10.0523 10.0523 10.0766 10.0766 10.2221 10.2221 10.4855 10.4855 10.5501 10.5502 10.5773 10.5773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 32947 PWs) bands (ev): -19.9746 -19.9745 -19.9701 -19.9701 -19.1722 -19.1722 -19.1664 -19.1664 -16.2006 -16.2006 -16.1970 -16.1969 -16.1838 -16.1838 -16.1751 -16.1751 -15.7811 -15.7811 -15.7743 -15.7743 -15.7604 -15.7604 -15.7566 -15.7566 -14.7640 -14.7640 -14.7630 -14.7630 -14.7223 -14.7223 -14.7206 -14.7206 -7.6554 -7.6549 -7.6203 -7.6199 -4.7654 -4.7467 -4.6798 -4.6785 -4.1933 -4.1177 -4.0636 -4.0249 -3.7099 -3.6813 -3.6363 -3.5929 -3.5470 -3.5338 -3.4480 -3.3164 -2.8491 -2.8352 -2.8046 -2.7507 -2.7367 -2.7262 -2.7181 -2.7016 -2.6073 -2.5647 -2.5360 -2.4746 -2.4300 -2.4212 -2.4157 -2.3423 -2.1910 -2.1273 -2.1271 -2.0743 -2.0678 -2.0558 -2.0022 -2.0004 -1.9480 -1.9169 -1.7797 -1.7623 -1.7257 -1.7248 -1.6639 -1.5899 -0.9647 -0.9554 -0.8980 -0.8943 0.0531 0.0613 0.1799 0.2009 0.2523 0.2775 0.3410 0.3505 0.4696 0.4785 0.5032 0.5073 0.5634 0.5721 0.6549 0.6554 0.7381 0.7526 0.7799 0.7996 0.8705 0.8733 0.9340 0.9391 1.7612 1.7650 1.7744 1.7751 1.8013 1.8043 1.8086 1.8094 2.3214 2.3217 2.3508 2.3527 2.4400 2.4489 2.5346 2.5357 2.5832 2.5860 2.5926 2.5940 9.3055 9.3150 9.3692 9.3705 9.4509 9.4589 9.7140 9.7256 9.7791 9.7792 9.8107 9.8215 9.9733 9.9774 10.0645 10.0685 10.2665 10.2703 10.2983 10.3072 10.5564 10.5658 10.5948 10.6085 10.7015 10.7149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1836 ( 32954 PWs) bands (ev): -19.9734 -19.9734 -19.9712 -19.9712 -19.1707 -19.1707 -19.1678 -19.1678 -16.2005 -16.2005 -16.1959 -16.1959 -16.1832 -16.1832 -16.1770 -16.1770 -15.7789 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9.9834 10.2636 10.2661 10.2730 10.2756 10.4753 10.4870 10.5339 10.5424 10.6633 10.6757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2887 0.1836 ( 32899 PWs) bands (ev): -19.9773 -19.9773 -19.9722 -19.9722 -19.1748 -19.1748 -19.1681 -19.1681 -16.1929 -16.1928 -16.1909 -16.1909 -16.1759 -16.1759 -16.1731 -16.1731 -15.7720 -15.7720 -15.7696 -15.7696 -15.7554 -15.7554 -15.7522 -15.7522 -14.7722 -14.7721 -14.7711 -14.7711 -14.7257 -14.7257 -14.7252 -14.7251 -7.6560 -7.6550 -7.6237 -7.6233 -4.8156 -4.7969 -4.7691 -4.7674 -4.1532 -4.1418 -4.0860 -4.0238 -3.7459 -3.6928 -3.6766 -3.6438 -3.5897 -3.5552 -3.4433 -3.3805 -2.9282 -2.9190 -2.9119 -2.8967 -2.7795 -2.7498 -2.7405 -2.7236 -2.6362 -2.6135 -2.5995 -2.5625 -2.5261 -2.4979 -2.3671 -2.3540 -2.1660 -2.1119 -2.1105 -2.0664 -2.0014 -1.9869 -1.9334 -1.9057 -1.7886 -1.7637 -1.7609 -1.6898 -1.6518 -1.6029 -1.5687 -1.5491 -0.9922 -0.9860 -0.8959 -0.8926 0.2182 0.2415 0.2648 0.2746 0.3185 0.3227 0.3749 0.3789 0.5461 0.5661 0.5755 0.5803 0.5900 0.5993 0.6600 0.6602 0.7677 0.7729 0.7923 0.7981 0.8857 0.8916 0.9115 0.9159 1.7741 1.7752 1.7934 1.7948 1.8057 1.8057 1.8197 1.8197 2.3509 2.3513 2.3743 2.3759 2.4295 2.4418 2.5743 2.5792 2.5993 2.5996 2.6263 2.6266 8.9892 8.9908 9.0752 9.0766 9.4660 9.4704 9.5187 9.5193 9.6039 9.6142 9.6682 9.6689 9.7608 9.7616 9.7920 9.7948 9.9826 9.9961 10.1698 10.1773 10.4058 10.4246 10.4272 10.4313 10.5283 10.5409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.0538 ev ! total energy = -630.99743710 Ry Harris-Foulkes estimate = -630.99743711 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -355.72747593 Ry hartree contribution = 239.29926753 Ry xc contribution = -137.11844545 Ry ewald contribution = -377.45078325 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file CsSO3.save init_run : 9.16s CPU 5.98s WALL ( 1 calls) electrons : 426.81s CPU 325.23s WALL ( 1 calls) Called by init_run: wfcinit : 6.66s CPU 4.36s WALL ( 1 calls) potinit : 0.31s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 337.66s CPU 275.06s WALL ( 17 calls) sum_band : 68.33s CPU 35.69s WALL ( 17 calls) v_of_rho : 0.41s CPU 0.22s WALL ( 18 calls) v_h : 0.04s CPU 0.02s WALL ( 18 calls) v_xc : 0.37s CPU 0.20s WALL ( 18 calls) newd : 20.46s CPU 14.29s WALL ( 18 calls) mix_rho : 0.50s CPU 0.26s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.66s CPU 0.89s WALL ( 315 calls) cegterg : 310.60s CPU 261.13s WALL ( 153 calls) Called by sum_band: sum_band:bec : 3.64s CPU 1.87s WALL ( 153 calls) addusdens : 2.66s CPU 1.80s WALL ( 17 calls) Called by *egterg: h_psi : 204.60s CPU 154.54s WALL ( 799 calls) s_psi : 13.52s CPU 13.54s WALL ( 799 calls) g_psi : 0.28s CPU 0.29s WALL ( 637 calls) cdiaghg : 58.20s CPU 58.55s WALL ( 790 calls) cegterg:over : 14.85s CPU 14.73s WALL ( 637 calls) cegterg:upda : 11.53s CPU 11.61s WALL ( 637 calls) cegterg:last : 3.78s CPU 3.76s WALL ( 157 calls) cdiaghg:chol : 2.23s CPU 2.33s WALL ( 790 calls) cdiaghg:inve : 1.88s CPU 1.86s WALL ( 790 calls) cdiaghg:para : 4.14s CPU 4.23s WALL ( 1580 calls) Called by h_psi: h_psi:vloc : 168.51s CPU 119.17s WALL ( 799 calls) h_psi:vnl : 35.04s CPU 34.54s WALL ( 799 calls) add_vuspsi : 17.90s CPU 17.85s WALL ( 799 calls) General routines calbec : 31.90s CPU 24.20s WALL ( 952 calls) fft : 1.87s CPU 0.98s WALL ( 542 calls) ffts : 0.41s CPU 0.24s WALL ( 140 calls) fftw : 204.76s CPU 136.33s WALL ( 335808 calls) interpolate : 0.80s CPU 0.43s WALL ( 140 calls) Parallel routines fft_scatter : 126.70s CPU 94.35s WALL ( 336490 calls) PWSCF : 7m26.98s CPU 5m44.00s WALL This run was terminated on: 4:10:14 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=