Program PWSCF v.5.4.0 starts on 21Mar2017 at 22: 5:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 42 11 6203 2950 420 Max 69 43 12 6209 2981 427 Sum 4939 3033 829 446791 213759 30475 bravais-lattice index = 14 lattice parameter (alat) = 12.1472 a.u. unit-cell volume = 4475.7372 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 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)= 12.147159 celldm(2)= 1.288581 celldm(3)= 1.976820 celldm(4)= 0.197486 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.288581 0.000000 ) a(3) = ( 0.000000 0.390395 1.937888 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.776047 -0.156338 ) b(3) = ( 0.000000 0.000000 0.516026 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 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. # 5 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) F 7.00 18.99840 F( 1.00) C 4.00 12.01070 C( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found 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 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1720086), wk = 0.0555556 k( 3) = ( 0.0000000 0.2586824 -0.0521125), wk = 0.0555556 k( 4) = ( 0.0000000 0.2586824 0.1198960), wk = 0.0555556 k( 5) = ( 0.0000000 0.2586824 -0.2241211), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.1720086), wk = 0.1111111 k( 8) = ( 0.2500000 0.2586824 -0.0521125), wk = 0.1111111 k( 9) = ( 0.2500000 0.2586824 0.1198960), wk = 0.1111111 k( 10) = ( 0.2500000 0.2586824 -0.2241211), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.1720086), wk = 0.0555556 k( 13) = ( -0.5000000 0.2586824 -0.0521125), wk = 0.0555556 k( 14) = ( -0.5000000 0.2586824 0.1198960), wk = 0.0555556 k( 15) = ( -0.5000000 0.2586824 -0.2241211), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 446791 G-vectors FFT dimensions: ( 72, 96, 144) Smooth grid: 213759 G-vectors FFT dimensions: ( 60, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.45 Mb ( 768, 124) NL pseudopotentials 2.41 Mb ( 384, 412) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.05 Mb ( 6205) G-vector shells 0.05 Mb ( 6205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.81 Mb ( 768, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.56 Mb ( 412, 2, 124) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000564 starting charge 103.99915, renormalised to 104.00000 negative rho (up, down): 5.639E-04 0.000E+00 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 14.4 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 negative rho (up, down): 8.119E-04 0.000E+00 total cpu time spent up to now is 46.4 secs total energy = -488.65426961 Ry Harris-Foulkes estimate = -489.86582720 Ry estimated scf accuracy < 1.83964928 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 3.7 negative rho (up, down): 7.686E-04 0.000E+00 total cpu time spent up to now is 79.2 secs total energy = -488.91503534 Ry Harris-Foulkes estimate = -489.83237065 Ry estimated scf accuracy < 1.83127224 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 4.0 negative rho (up, down): 7.745E-04 0.000E+00 total cpu time spent up to now is 106.7 secs total energy = -489.31446142 Ry Harris-Foulkes estimate = -489.37429458 Ry estimated scf accuracy < 0.11983590 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 6.1 negative rho (up, down): 8.199E-04 0.000E+00 total cpu time spent up to now is 140.2 secs total energy = -489.35561727 Ry Harris-Foulkes estimate = -489.37346838 Ry estimated scf accuracy < 0.03893865 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 5.2 negative rho (up, down): 8.476E-04 0.000E+00 total cpu time spent up to now is 167.8 secs total energy = -489.36313149 Ry Harris-Foulkes estimate = -489.36490902 Ry estimated scf accuracy < 0.00410465 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-06, avg # of iterations = 5.5 negative rho (up, down): 8.596E-04 0.000E+00 total cpu time spent up to now is 202.3 secs total energy = -489.36446928 Ry Harris-Foulkes estimate = -489.36464792 Ry estimated scf accuracy < 0.00036084 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 3.0 negative rho (up, down): 8.626E-04 0.000E+00 total cpu time spent up to now is 229.1 secs total energy = -489.36454838 Ry Harris-Foulkes estimate = -489.36456630 Ry estimated scf accuracy < 0.00003764 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-08, avg # of iterations = 4.0 negative rho (up, down): 8.640E-04 0.000E+00 total cpu time spent up to now is 259.8 secs total energy = -489.36455703 Ry Harris-Foulkes estimate = -489.36456168 Ry estimated scf accuracy < 0.00001037 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-09, avg # of iterations = 3.1 negative rho (up, down): 8.644E-04 0.000E+00 total cpu time spent up to now is 286.7 secs total energy = -489.36455919 Ry Harris-Foulkes estimate = -489.36455932 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 3.9 negative rho (up, down): 8.646E-04 0.000E+00 total cpu time spent up to now is 318.8 secs total energy = -489.36455936 Ry Harris-Foulkes estimate = -489.36455939 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-11, avg # of iterations = 3.0 negative rho (up, down): 8.646E-04 0.000E+00 total cpu time spent up to now is 343.4 secs total energy = -489.36455937 Ry Harris-Foulkes estimate = -489.36455938 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 3.0 negative rho (up, down): 8.646E-04 0.000E+00 total cpu time spent up to now is 374.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26731 PWs) bands (ev): -28.9453 -28.9453 -28.9153 -28.9153 -27.3967 -27.3967 -27.3721 -27.3721 -25.3891 -25.3891 -24.2592 -24.2592 -24.2128 -24.2128 -23.1043 -23.1043 -17.5977 -17.5977 -16.0712 -16.0712 -16.0555 -16.0555 -15.5273 -15.5273 -14.6285 -14.6285 -14.4043 -14.4043 -13.0328 -13.0328 -12.8642 -12.8642 -12.8404 -12.8404 -11.6874 -11.6874 -11.5038 -11.5038 -10.9759 -10.9759 -10.8853 -10.8853 -10.8213 -10.8213 -10.7318 -10.7318 -10.6418 -10.6418 -8.8886 -8.8886 -8.0536 -8.0536 -7.8641 -7.8641 -7.8005 -7.8005 -7.6435 -7.6435 -7.3278 -7.3278 -7.2663 -7.2663 -7.2227 -7.2227 -7.1707 -7.1707 -6.8533 -6.8533 -6.7889 -6.7889 -6.5741 -6.5741 -6.5421 -6.5421 -6.5170 -6.5170 -6.4831 -6.4831 -6.2546 -6.2546 -6.1670 -6.1670 -5.9373 -5.9373 -4.3220 -4.3220 -4.3113 -4.3113 -3.8929 -3.8929 -3.4735 -3.4735 -3.2874 -3.2874 -3.2170 -3.2170 -3.1169 -3.1169 -3.0118 -3.0118 -2.8554 -2.8554 -2.7567 -2.7567 1.4491 1.4491 1.8572 1.8572 1.9141 1.9141 2.0073 2.0073 2.1715 2.1715 2.2309 2.2309 3.1935 3.1935 3.4216 3.4216 3.4990 3.4990 3.9969 3.9970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1720 ( 26777 PWs) bands (ev): -28.9453 -28.9453 -28.9153 -28.9153 -27.3968 -27.3968 -27.3721 -27.3721 -25.3891 -25.3891 -24.2592 -24.2592 -24.2128 -24.2128 -23.1043 -23.1043 -17.5977 -17.5977 -16.0712 -16.0712 -16.0555 -16.0555 -15.5273 -15.5273 -14.6285 -14.6285 -14.4043 -14.4043 -13.0328 -13.0328 -12.8642 -12.8642 -12.8404 -12.8404 -11.6874 -11.6874 -11.5038 -11.5038 -10.9759 -10.9759 -10.8853 -10.8853 -10.8213 -10.8213 -10.7318 -10.7318 -10.6418 -10.6418 -8.8886 -8.8886 -8.0537 -8.0537 -7.8641 -7.8641 -7.8005 -7.8005 -7.6433 -7.6433 -7.3277 -7.3277 -7.2663 -7.2663 -7.2227 -7.2227 -7.1705 -7.1705 -6.8531 -6.8531 -6.7892 -6.7892 -6.5742 -6.5742 -6.5421 -6.5421 -6.5169 -6.5169 -6.4834 -6.4834 -6.2547 -6.2547 -6.1668 -6.1668 -5.9373 -5.9373 -4.3224 -4.3222 -4.3114 -4.3112 -3.8929 -3.8929 -3.4729 -3.4729 -3.2879 -3.2877 -3.2165 -3.2162 -3.1168 -3.1167 -3.0133 -3.0133 -2.8555 -2.8555 -2.7569 -2.7569 1.4613 1.4613 1.8556 1.8557 1.9178 1.9179 2.0052 2.0055 2.1900 2.1933 2.2284 2.2319 3.2168 3.2177 3.3494 3.3504 3.5186 3.5192 3.8153 3.8169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2587-0.0521 ( 26722 PWs) bands (ev): -28.9388 -28.9388 -28.9219 -28.9219 -27.3967 -27.3967 -27.3722 -27.3722 -25.3889 -25.3889 -24.2593 -24.2593 -24.2127 -24.2127 -23.1043 -23.1043 -17.6019 -17.6019 -16.0809 -16.0801 -16.0467 -16.0458 -15.5123 -15.5123 -14.5896 -14.5895 -14.4501 -14.4500 -13.0566 -13.0563 -12.8760 -12.8746 -12.8323 -12.8308 -11.6875 -11.6875 -11.4567 -11.4554 -11.0114 -11.0079 -10.8557 -10.8477 -10.8200 -10.8127 -10.7486 -10.7440 -10.6615 -10.6577 -8.8831 -8.8829 -8.0638 -8.0636 -7.8594 -7.8588 -7.8096 -7.8077 -7.6369 -7.6360 -7.3375 -7.3360 -7.2627 -7.2605 -7.2303 -7.2262 -7.1593 -7.1559 -6.8546 -6.8474 -6.7962 -6.7883 -6.5737 -6.5722 -6.5428 -6.5402 -6.5283 -6.5267 -6.4910 -6.4895 -6.3358 -6.3348 -6.0595 -6.0589 -5.9425 -5.9421 -4.3362 -4.3318 -4.2667 -4.2620 -3.7940 -3.7922 -3.4712 -3.4668 -3.3272 -3.3153 -3.2558 -3.2346 -3.2095 -3.1906 -3.0761 -3.0679 -2.9994 -2.9965 -2.5730 -2.5694 1.5195 1.5201 1.8354 1.8419 1.9888 1.9969 2.0305 2.0309 2.1531 2.1608 2.1688 2.1770 3.1553 3.1556 3.3546 3.3553 3.6230 3.6243 3.9701 3.9729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2587 0.1199 ( 26719 PWs) bands (ev): -28.9388 -28.9388 -28.9219 -28.9219 -27.3967 -27.3967 -27.3722 -27.3722 -25.3889 -25.3889 -24.2593 -24.2593 -24.2127 -24.2127 -23.1043 -23.1043 -17.6019 -17.6019 -16.0810 -16.0801 -16.0467 -16.0458 -15.5123 -15.5123 -14.5896 -14.5895 -14.4501 -14.4500 -13.0566 -13.0564 -12.8760 -12.8746 -12.8323 -12.8308 -11.6875 -11.6875 -11.4567 -11.4554 -11.0114 -11.0079 -10.8557 -10.8477 -10.8200 -10.8127 -10.7486 -10.7440 -10.6615 -10.6577 -8.8830 -8.8829 -8.0638 -8.0636 -7.8594 -7.8587 -7.8096 -7.8077 -7.6367 -7.6358 -7.3375 -7.3360 -7.2627 -7.2605 -7.2303 -7.2262 -7.1592 -7.1557 -6.8548 -6.8477 -6.7960 -6.7881 -6.5737 -6.5722 -6.5428 -6.5402 -6.5282 -6.5266 -6.4914 -6.4899 -6.3360 -6.3350 -6.0593 -6.0587 -5.9425 -5.9421 -4.3365 -4.3322 -4.2665 -4.2619 -3.7940 -3.7923 -3.4707 -3.4662 -3.3273 -3.3156 -3.2557 -3.2346 -3.2089 -3.1901 -3.0762 -3.0679 -3.0008 -2.9978 -2.5732 -2.5695 1.5251 1.5257 1.8355 1.8416 1.9895 1.9957 2.0390 2.0401 2.1483 2.1610 2.1685 2.1819 3.2049 3.2050 3.3487 3.3497 3.6142 3.6148 3.9754 3.9809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2587-0.2241 ( 26719 PWs) bands (ev): -28.9388 -28.9388 -28.9219 -28.9219 -27.3967 -27.3967 -27.3722 -27.3722 -25.3889 -25.3889 -24.2593 -24.2593 -24.2127 -24.2127 -23.1043 -23.1043 -17.6019 -17.6019 -16.0809 -16.0801 -16.0467 -16.0458 -15.5123 -15.5123 -14.5896 -14.5895 -14.4501 -14.4500 -13.0566 -13.0563 -12.8760 -12.8746 -12.8323 -12.8308 -11.6875 -11.6875 -11.4567 -11.4554 -11.0114 -11.0079 -10.8557 -10.8477 -10.8200 -10.8127 -10.7486 -10.7440 -10.6615 -10.6577 -8.8830 -8.8829 -8.0638 -8.0636 -7.8594 -7.8587 -7.8096 -7.8077 -7.6367 -7.6358 -7.3375 -7.3360 -7.2627 -7.2605 -7.2303 -7.2262 -7.1592 -7.1557 -6.8546 -6.8475 -6.7962 -6.7884 -6.5737 -6.5722 -6.5428 -6.5402 -6.5282 -6.5267 -6.4914 -6.4899 -6.3359 -6.3349 -6.0594 -6.0588 -5.9425 -5.9421 -4.3364 -4.3321 -4.2666 -4.2620 -3.7940 -3.7922 -3.4708 -3.4663 -3.3277 -3.3157 -3.2554 -3.2344 -3.2087 -3.1901 -3.0763 -3.0681 -3.0007 -2.9977 -2.5732 -2.5695 1.5283 1.5289 1.8357 1.8419 1.9892 1.9952 2.0413 2.0430 2.1548 2.1589 2.1712 2.1766 3.1761 3.1766 3.3454 3.3461 3.7026 3.7032 3.8550 3.8577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 26685 PWs) bands (ev): -28.9452 -28.9452 -28.9153 -28.9153 -27.3968 -27.3968 -27.3722 -27.3722 -25.3766 -25.3766 -24.2590 -24.2590 -24.2465 -24.2464 -23.0821 -23.0820 -17.6036 -17.6035 -16.0660 -16.0660 -16.0624 -16.0624 -15.5265 -15.5264 -14.5948 -14.5947 -14.4117 -14.4117 -13.0398 -13.0394 -12.8716 -12.8714 -12.8581 -12.8579 -11.6814 -11.6814 -11.4752 -11.4749 -10.9782 -10.9777 -10.8937 -10.8931 -10.8039 -10.8029 -10.7343 -10.7342 -10.6352 -10.6346 -8.8484 -8.8469 -8.0593 -8.0579 -8.0509 -8.0493 -7.8047 -7.8038 -7.6272 -7.6268 -7.3390 -7.3378 -7.2791 -7.2786 -7.2697 -7.2666 -7.2422 -7.2385 -6.8852 -6.8837 -6.8082 -6.8080 -6.5624 -6.5621 -6.5462 -6.5441 -6.4497 -6.4469 -6.2702 -6.2684 -6.2540 -6.2537 -6.1187 -6.1171 -5.9450 -5.9447 -4.3646 -4.3636 -4.3481 -4.3463 -3.7661 -3.7589 -3.4583 -3.4491 -3.3448 -3.3422 -3.2771 -3.2719 -3.2327 -3.2293 -3.0094 -3.0045 -2.8789 -2.8720 -2.6385 -2.6339 1.5693 1.5700 1.8097 1.8114 1.9267 1.9290 2.0834 2.0847 2.1606 2.1611 2.2463 2.2464 3.2169 3.2184 3.3842 3.3843 3.5489 3.5514 4.0766 4.0769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1720 ( 26733 PWs) bands (ev): -28.9452 -28.9452 -28.9153 -28.9153 -27.3968 -27.3968 -27.3722 -27.3722 -25.3766 -25.3766 -24.2590 -24.2590 -24.2465 -24.2464 -23.0821 -23.0820 -17.6036 -17.6035 -16.0660 -16.0660 -16.0624 -16.0624 -15.5265 -15.5264 -14.5948 -14.5947 -14.4117 -14.4117 -13.0398 -13.0394 -12.8716 -12.8714 -12.8581 -12.8579 -11.6814 -11.6814 -11.4752 -11.4749 -10.9782 -10.9777 -10.8937 -10.8931 -10.8039 -10.8029 -10.7343 -10.7342 -10.6352 -10.6346 -8.8484 -8.8469 -8.0593 -8.0579 -8.0509 -8.0493 -7.8047 -7.8038 -7.6270 -7.6266 -7.3389 -7.3377 -7.2791 -7.2785 -7.2697 -7.2666 -7.2423 -7.2385 -6.8850 -6.8835 -6.8085 -6.8082 -6.5625 -6.5622 -6.5461 -6.5440 -6.4500 -6.4472 -6.2703 -6.2684 -6.2540 -6.2537 -6.1185 -6.1169 -5.9450 -5.9447 -4.3646 -4.3635 -4.3484 -4.3466 -3.7661 -3.7589 -3.4577 -3.4485 -3.3447 -3.3420 -3.2765 -3.2712 -3.2338 -3.2303 -3.0098 -3.0050 -2.8791 -2.8722 -2.6388 -2.6342 1.5770 1.5777 1.8118 1.8129 1.9332 1.9345 2.0824 2.0837 2.1746 2.1755 2.2401 2.2413 3.2476 3.2489 3.3483 3.3491 3.6170 3.6188 3.8323 3.8335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2587-0.0521 ( 26698 PWs) bands (ev): -28.9387 -28.9387 -28.9219 -28.9219 -27.3968 -27.3968 -27.3722 -27.3722 -25.3764 -25.3764 -24.2591 -24.2591 -24.2465 -24.2463 -23.0821 -23.0820 -17.6080 -17.6080 -16.0746 -16.0731 -16.0554 -16.0538 -15.5104 -15.5103 -14.5589 -14.5588 -14.4535 -14.4534 -13.0655 -13.0650 -12.8756 -12.8709 -12.8621 -12.8574 -11.6815 -11.6815 -11.4277 -11.4263 -11.0130 -11.0095 -10.8555 -10.8475 -10.8046 -10.7962 -10.7478 -10.7438 -10.6636 -10.6592 -8.8425 -8.8409 -8.0662 -8.0648 -8.0463 -8.0428 -7.8149 -7.8131 -7.6205 -7.6195 -7.3401 -7.3361 -7.2949 -7.2914 -7.2608 -7.2581 -7.2374 -7.2331 -6.8876 -6.8814 -6.8102 -6.8022 -6.5707 -6.5695 -6.5544 -6.5528 -6.4625 -6.4601 -6.3331 -6.3303 -6.2459 -6.2443 -6.0328 -6.0316 -5.9491 -5.9483 -4.3578 -4.3513 -4.3156 -4.3089 -3.6812 -3.6722 -3.4684 -3.4568 -3.4057 -3.3925 -3.3259 -3.3243 -3.2539 -3.2421 -3.0384 -3.0271 -2.8438 -2.8290 -2.6717 -2.6596 1.5967 1.5974 1.8907 1.9047 1.9479 1.9554 2.0640 2.0763 2.1602 2.1698 2.2109 2.2199 3.1566 3.1581 3.2478 3.2489 3.7397 3.7421 4.0412 4.0449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2587 0.1199 ( 26720 PWs) bands (ev): -28.9387 -28.9387 -28.9219 -28.9219 -27.3968 -27.3968 -27.3722 -27.3722 -25.3764 -25.3764 -24.2591 -24.2591 -24.2465 -24.2463 -23.0821 -23.0820 -17.6080 -17.6080 -16.0746 -16.0731 -16.0554 -16.0538 -15.5104 -15.5103 -14.5589 -14.5588 -14.4535 -14.4534 -13.0655 -13.0650 -12.8756 -12.8709 -12.8621 -12.8574 -11.6815 -11.6815 -11.4277 -11.4263 -11.0130 -11.0095 -10.8555 -10.8475 -10.8046 -10.7962 -10.7478 -10.7438 -10.6636 -10.6592 -8.8425 -8.8408 -8.0662 -8.0649 -8.0463 -8.0428 -7.8149 -7.8131 -7.6202 -7.6192 -7.3401 -7.3361 -7.2948 -7.2914 -7.2608 -7.2582 -7.2374 -7.2331 -6.8878 -6.8816 -6.8100 -6.8020 -6.5707 -6.5696 -6.5544 -6.5528 -6.4629 -6.4605 -6.3332 -6.3304 -6.2459 -6.2443 -6.0327 -6.0314 -5.9491 -5.9484 -4.3582 -4.3517 -4.3155 -4.3088 -3.6812 -3.6721 -3.4679 -3.4563 -3.4060 -3.3928 -3.3259 -3.3244 -3.2533 -3.2416 -3.0391 -3.0278 -2.8441 -2.8293 -2.6720 -2.6599 1.6026 1.6033 1.8979 1.9125 1.9489 1.9567 2.0686 2.0806 2.1599 2.1699 2.2124 2.2220 3.1514 3.1531 3.2650 3.2663 3.7563 3.7589 3.9888 3.9906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2587-0.2241 ( 26707 PWs) bands (ev): -28.9387 -28.9387 -28.9219 -28.9219 -27.3968 -27.3968 -27.3722 -27.3722 -25.3764 -25.3764 -24.2591 -24.2591 -24.2465 -24.2463 -23.0821 -23.0820 -17.6080 -17.6080 -16.0746 -16.0731 -16.0554 -16.0538 -15.5104 -15.5103 -14.5589 -14.5588 -14.4535 -14.4534 -13.0655 -13.0650 -12.8756 -12.8709 -12.8621 -12.8574 -11.6815 -11.6815 -11.4277 -11.4263 -11.0130 -11.0095 -10.8555 -10.8475 -10.8046 -10.7962 -10.7478 -10.7438 -10.6636 -10.6592 -8.8425 -8.8408 -8.0662 -8.0649 -8.0463 -8.0428 -7.8149 -7.8131 -7.6202 -7.6192 -7.3401 -7.3360 -7.2948 -7.2914 -7.2608 -7.2581 -7.2374 -7.2331 -6.8876 -6.8813 -6.8102 -6.8023 -6.5707 -6.5695 -6.5545 -6.5528 -6.4628 -6.4605 -6.3332 -6.3304 -6.2459 -6.2443 -6.0327 -6.0315 -5.9491 -5.9483 -4.3580 -4.3516 -4.3156 -4.3090 -3.6811 -3.6721 -3.4682 -3.4566 -3.4055 -3.3923 -3.3260 -3.3244 -3.2533 -3.2416 -3.0392 -3.0279 -2.8443 -2.8295 -2.6718 -2.6597 1.6033 1.6040 1.8972 1.9117 1.9482 1.9559 2.0688 2.0809 2.1654 2.1761 2.2077 2.2176 3.1569 3.1584 3.2624 3.2633 3.8099 3.8106 3.9198 3.9232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 26720 PWs) bands (ev): -28.9451 -28.9451 -28.9152 -28.9152 -27.3969 -27.3969 -27.3722 -27.3722 -25.3636 -25.3636 -24.2797 -24.2797 -24.2587 -24.2587 -23.0608 -23.0608 -17.6094 -17.6094 -16.0745 -16.0745 -16.0553 -16.0553 -15.5260 -15.5260 -14.5596 -14.5596 -14.4192 -14.4192 -13.0461 -13.0461 -12.9023 -12.9023 -12.8541 -12.8541 -11.6757 -11.6757 -11.4453 -11.4453 -10.9758 -10.9758 -10.9016 -10.9016 -10.7895 -10.7895 -10.7366 -10.7366 -10.6274 -10.6274 -8.7753 -8.7753 -8.2783 -8.2783 -8.0594 -8.0594 -7.8072 -7.8072 -7.6038 -7.6038 -7.3568 -7.3568 -7.3025 -7.3025 -7.2931 -7.2931 -7.2472 -7.2472 -6.8909 -6.8909 -6.8062 -6.8062 -6.5658 -6.5658 -6.5317 -6.5317 -6.4434 -6.4434 -6.2817 -6.2817 -6.1858 -6.1858 -5.9554 -5.9554 -5.9506 -5.9506 -4.4171 -4.4171 -4.3784 -4.3784 -3.5377 -3.5377 -3.4497 -3.4497 -3.4149 -3.4149 -3.3742 -3.3742 -3.2758 -3.2758 -3.0307 -3.0307 -2.9573 -2.9573 -2.5153 -2.5153 1.6457 1.6457 1.7773 1.7773 2.0225 2.0225 2.0777 2.0777 2.1838 2.1838 2.2576 2.2576 3.2924 3.2924 3.3393 3.3393 3.9308 3.9308 4.1902 4.1909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1720 ( 26748 PWs) bands (ev): -28.9451 -28.9451 -28.9152 -28.9152 -27.3969 -27.3969 -27.3722 -27.3722 -25.3636 -25.3636 -24.2797 -24.2797 -24.2587 -24.2587 -23.0608 -23.0608 -17.6094 -17.6094 -16.0745 -16.0745 -16.0553 -16.0553 -15.5260 -15.5260 -14.5596 -14.5596 -14.4192 -14.4192 -13.0461 -13.0461 -12.9023 -12.9023 -12.8541 -12.8541 -11.6757 -11.6757 -11.4453 -11.4453 -10.9758 -10.9758 -10.9016 -10.9016 -10.7895 -10.7895 -10.7366 -10.7366 -10.6274 -10.6274 -8.7753 -8.7753 -8.2783 -8.2783 -8.0594 -8.0594 -7.8072 -7.8072 -7.6036 -7.6036 -7.3568 -7.3568 -7.3025 -7.3025 -7.2932 -7.2931 -7.2472 -7.2472 -6.8906 -6.8906 -6.8064 -6.8064 -6.5658 -6.5658 -6.5319 -6.5319 -6.4437 -6.4437 -6.2818 -6.2818 -6.1857 -6.1857 -5.9553 -5.9553 -5.9506 -5.9506 -4.4170 -4.4170 -4.3789 -4.3788 -3.5376 -3.5376 -3.4496 -3.4495 -3.4149 -3.4148 -3.3734 -3.3731 -3.2769 -3.2767 -3.0307 -3.0307 -2.9578 -2.9577 -2.5156 -2.5156 1.6465 1.6465 1.7847 1.7848 2.0315 2.0318 2.0869 2.0872 2.1833 2.1834 2.2511 2.2516 3.3008 3.3016 3.3227 3.3235 3.9487 3.9494 4.0301 4.0314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2587-0.0521 ( 26712 PWs) bands (ev): -28.9387 -28.9386 -28.9218 -28.9218 -27.3968 -27.3968 -27.3723 -27.3723 -25.3634 -25.3634 -24.2797 -24.2797 -24.2588 -24.2588 -23.0608 -23.0608 -17.6139 -17.6139 -16.0718 -16.0688 -16.0611 -16.0581 -15.5087 -15.5087 -14.5284 -14.5283 -14.4553 -14.4552 -13.0739 -13.0736 -12.8962 -12.8940 -12.8669 -12.8647 -11.6759 -11.6758 -11.3978 -11.3963 -11.0108 -11.0071 -10.8568 -10.8490 -10.7942 -10.7846 -10.7445 -10.7410 -10.6651 -10.6598 -8.7702 -8.7699 -8.2679 -8.2678 -8.0667 -8.0665 -7.8192 -7.8177 -7.6000 -7.5991 -7.3488 -7.3431 -7.3241 -7.3170 -7.2996 -7.2943 -7.2354 -7.2340 -6.8977 -6.8924 -6.8038 -6.7963 -6.5858 -6.5844 -6.5270 -6.5259 -6.4707 -6.4702 -6.3272 -6.3259 -6.1373 -6.1358 -5.9564 -5.9552 -5.9228 -5.9219 -4.3861 -4.3759 -4.3648 -4.3542 -3.5882 -3.5786 -3.4557 -3.4489 -3.3935 -3.3818 -3.3584 -3.3365 -3.3034 -3.2783 -3.0027 -2.9917 -2.9302 -2.9147 -2.6469 -2.6366 1.6615 1.6616 1.8321 1.8351 2.0793 2.0821 2.1303 2.1326 2.1503 2.1565 2.2382 2.2466 3.0806 3.0817 3.2658 3.2661 3.9625 3.9653 4.1906 4.1939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2587 0.1199 ( 26698 PWs) bands (ev): -28.9387 -28.9387 -28.9218 -28.9218 -27.3968 -27.3968 -27.3723 -27.3723 -25.3634 -25.3634 -24.2797 -24.2797 -24.2588 -24.2588 -23.0608 -23.0608 -17.6139 -17.6139 -16.0718 -16.0688 -16.0611 -16.0581 -15.5087 -15.5087 -14.5284 -14.5283 -14.4553 -14.4552 -13.0739 -13.0736 -12.8962 -12.8940 -12.8670 -12.8647 -11.6759 -11.6758 -11.3978 -11.3963 -11.0108 -11.0071 -10.8568 -10.8490 -10.7942 -10.7846 -10.7445 -10.7410 -10.6651 -10.6598 -8.7702 -8.7699 -8.2679 -8.2678 -8.0667 -8.0665 -7.8192 -7.8177 -7.5998 -7.5989 -7.3488 -7.3431 -7.3241 -7.3170 -7.2997 -7.2944 -7.2354 -7.2340 -6.8978 -6.8926 -6.8035 -6.7960 -6.5858 -6.5844 -6.5270 -6.5259 -6.4712 -6.4707 -6.3272 -6.3259 -6.1372 -6.1358 -5.9564 -5.9552 -5.9228 -5.9219 -4.3864 -4.3761 -4.3649 -4.3542 -3.5883 -3.5789 -3.4551 -3.4486 -3.3932 -3.3813 -3.3584 -3.3365 -3.3035 -3.2784 -3.0033 -2.9925 -2.9302 -2.9147 -2.6473 -2.6371 1.6669 1.6670 1.8421 1.8453 2.0804 2.0831 2.1346 2.1375 2.1546 2.1600 2.2397 2.2481 3.0685 3.0695 3.2778 3.2781 3.9633 3.9659 4.1054 4.1091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2587-0.2241 ( 26726 PWs) bands (ev): -28.9387 -28.9387 -28.9218 -28.9218 -27.3968 -27.3968 -27.3723 -27.3723 -25.3634 -25.3634 -24.2797 -24.2797 -24.2588 -24.2588 -23.0608 -23.0608 -17.6139 -17.6139 -16.0718 -16.0688 -16.0611 -16.0581 -15.5087 -15.5087 -14.5284 -14.5283 -14.4553 -14.4552 -13.0739 -13.0736 -12.8962 -12.8940 -12.8670 -12.8647 -11.6759 -11.6758 -11.3978 -11.3963 -11.0108 -11.0071 -10.8568 -10.8490 -10.7942 -10.7846 -10.7445 -10.7410 -10.6651 -10.6598 -8.7702 -8.7699 -8.2679 -8.2678 -8.0667 -8.0665 -7.8192 -7.8177 -7.5998 -7.5989 -7.3487 -7.3431 -7.3241 -7.3170 -7.2997 -7.2943 -7.2354 -7.2340 -6.8976 -6.8924 -6.8038 -6.7963 -6.5858 -6.5844 -6.5270 -6.5260 -6.4712 -6.4707 -6.3272 -6.3259 -6.1372 -6.1358 -5.9564 -5.9552 -5.9228 -5.9219 -4.3861 -4.3759 -4.3651 -4.3545 -3.5885 -3.5790 -3.4551 -3.4483 -3.3930 -3.3811 -3.3581 -3.3361 -3.3038 -3.2787 -3.0036 -2.9925 -2.9304 -2.9148 -2.6472 -2.6369 1.6658 1.6659 1.8408 1.8437 2.0810 2.0833 2.1366 2.1397 2.1546 2.1599 2.2368 2.2452 3.0742 3.0753 3.2753 3.2758 3.9936 3.9963 4.0525 4.0534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0719 ev ! total energy = -489.36455937 Ry Harris-Foulkes estimate = -489.36455938 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1346.22532941 Ry hartree contribution = 699.38693417 Ry xc contribution = -115.93427295 Ry ewald contribution = 273.40810881 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file P2CS2xOFx2.save init_run : 15.82s CPU 10.88s WALL ( 1 calls) electrons : 472.96s CPU 359.84s WALL ( 1 calls) Called by init_run: wfcinit : 12.20s CPU 8.02s WALL ( 1 calls) potinit : 0.59s CPU 0.53s WALL ( 1 calls) Called by electrons: c_bands : 372.48s CPU 306.81s WALL ( 12 calls) sum_band : 89.12s CPU 46.43s WALL ( 12 calls) v_of_rho : 0.81s CPU 0.43s WALL ( 13 calls) v_h : 0.07s CPU 0.04s WALL ( 13 calls) v_xc : 0.74s CPU 0.39s WALL ( 13 calls) newd : 9.81s CPU 5.83s WALL ( 13 calls) mix_rho : 0.73s CPU 0.38s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.20s CPU 0.64s WALL ( 375 calls) cegterg : 358.74s CPU 299.62s WALL ( 180 calls) Called by sum_band: sum_band:bec : 6.56s CPU 3.31s WALL ( 180 calls) addusdens : 5.79s CPU 3.68s WALL ( 12 calls) Called by *egterg: h_psi : 257.24s CPU 196.05s WALL ( 927 calls) s_psi : 9.15s CPU 8.86s WALL ( 927 calls) g_psi : 0.20s CPU 0.20s WALL ( 732 calls) cdiaghg : 70.41s CPU 70.70s WALL ( 912 calls) cegterg:over : 12.11s CPU 12.12s WALL ( 732 calls) cegterg:upda : 8.61s CPU 8.59s WALL ( 732 calls) cegterg:last : 2.83s CPU 2.81s WALL ( 180 calls) cdiaghg:chol : 2.36s CPU 2.47s WALL ( 912 calls) cdiaghg:inve : 2.02s CPU 1.96s WALL ( 912 calls) cdiaghg:para : 6.30s CPU 6.45s WALL ( 1824 calls) Called by h_psi: h_psi:vloc : 233.24s CPU 173.57s WALL ( 927 calls) h_psi:vnl : 23.43s CPU 22.05s WALL ( 927 calls) add_vuspsi : 10.06s CPU 9.56s WALL ( 927 calls) General routines calbec : 23.08s CPU 17.48s WALL ( 1107 calls) fft : 2.85s CPU 1.51s WALL ( 387 calls) ffts : 0.36s CPU 0.20s WALL ( 100 calls) fftw : 289.08s CPU 200.77s WALL ( 311024 calls) interpolate : 0.89s CPU 0.46s WALL ( 100 calls) Parallel routines fft_scatter : 229.39s CPU 168.32s WALL ( 311511 calls) PWSCF : 8m27.41s CPU 6m34.35s WALL This run was terminated on: 22:12:10 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=