Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36:12 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 101 58 16 5651 2478 362 Max 102 59 17 5656 2509 367 Sum 3649 2113 581 203479 89887 13105 bravais-lattice index = 14 lattice parameter (alat) = 10.2253 a.u. unit-cell volume = 2065.5331 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 47.0000 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)= 10.225307 celldm(2)= 1.348549 celldm(3)= 1.432637 celldm(4)= 0.000000 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 1.348549 0.000000 ) a(3) = ( 0.000000 0.000000 1.432637 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.741538 -0.000000 ) b(3) = ( 0.000000 0.000000 0.698013 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Rb 9.00 85.46780 Rb( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 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 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7163186 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7163186 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7163186 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7163186 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.2326711), wk = 0.0555556 k( 3) = ( 0.0000000 0.2471792 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2471792 0.2326711), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2326711), wk = 0.1111111 k( 7) = ( 0.2500000 0.2471792 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2471792 0.2326711), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2326711), wk = 0.0555556 k( 11) = ( -0.5000000 0.2471792 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2471792 0.2326711), wk = 0.1111111 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 = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 203479 G-vectors FFT dimensions: ( 60, 80, 90) Smooth grid: 89887 G-vectors FFT dimensions: ( 45, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 642, 124) NL pseudopotentials 1.49 Mb ( 321, 304) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5653) G-vector shells 0.02 Mb ( 2766) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.86 Mb ( 642, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.15 Mb ( 304, 2, 124) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.90769, renormalised to 104.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 59.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 11.4 secs total energy = -575.33558212 Ry Harris-Foulkes estimate = -579.31413279 Ry estimated scf accuracy < 5.08899384 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-03, avg # of iterations = 4.0 total cpu time spent up to now is 21.0 secs total energy = -574.89420406 Ry Harris-Foulkes estimate = -581.56797741 Ry estimated scf accuracy < 17.50194485 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-03, avg # of iterations = 3.5 total cpu time spent up to now is 29.0 secs total energy = -578.27057302 Ry Harris-Foulkes estimate = -578.45438596 Ry estimated scf accuracy < 0.51703650 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 3.1 total cpu time spent up to now is 35.1 secs total energy = -578.29832110 Ry Harris-Foulkes estimate = -578.33042567 Ry estimated scf accuracy < 0.10748554 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 4.3 total cpu time spent up to now is 43.7 secs total energy = -578.32991279 Ry Harris-Foulkes estimate = -578.33636681 Ry estimated scf accuracy < 0.01764622 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 3.8 total cpu time spent up to now is 50.6 secs total energy = -578.33294552 Ry Harris-Foulkes estimate = -578.33314250 Ry estimated scf accuracy < 0.00053011 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 7.2 total cpu time spent up to now is 62.4 secs total energy = -578.33313929 Ry Harris-Foulkes estimate = -578.33323059 Ry estimated scf accuracy < 0.00023707 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 67.7 secs total energy = -578.33314726 Ry Harris-Foulkes estimate = -578.33316559 Ry estimated scf accuracy < 0.00004224 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 3.2 total cpu time spent up to now is 75.2 secs total energy = -578.33316590 Ry Harris-Foulkes estimate = -578.33317234 Ry estimated scf accuracy < 0.00002217 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 80.3 secs total energy = -578.33316473 Ry Harris-Foulkes estimate = -578.33316704 Ry estimated scf accuracy < 0.00000661 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 3.1 total cpu time spent up to now is 87.5 secs total energy = -578.33316715 Ry Harris-Foulkes estimate = -578.33316739 Ry estimated scf accuracy < 0.00000056 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-10, avg # of iterations = 3.2 total cpu time spent up to now is 93.7 secs total energy = -578.33316724 Ry Harris-Foulkes estimate = -578.33316724 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 4.2 total cpu time spent up to now is 102.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11223 PWs) bands (ev): -20.6109 -20.6109 -20.5309 -20.5309 -20.4848 -20.4848 -20.4317 -20.4317 -15.2221 -15.2221 -15.2197 -15.2197 -13.4261 -13.4261 -13.4200 -13.4200 -13.3512 -13.3512 -13.3464 -13.3464 -12.6620 -12.6620 -12.6271 -12.6271 -5.9156 -5.9156 -5.7813 -5.7813 -5.5398 -5.5398 -5.3969 -5.3969 -5.3185 -5.3185 -5.1121 -5.1121 -4.7730 -4.7730 -4.6486 -4.6486 -4.5928 -4.5928 -4.5198 -4.5198 -4.4061 -4.4061 -4.3060 -4.3060 -4.2897 -4.2897 -4.0669 -4.0669 -3.0155 -3.0155 -2.7214 -2.7214 -0.8292 -0.8292 -0.8248 -0.8248 -0.4416 -0.4416 -0.3317 -0.3317 0.4648 0.4648 0.5101 0.5101 0.8310 0.8310 1.0108 1.0108 1.4149 1.4149 1.4486 1.4486 2.4916 2.4916 2.5880 2.5880 2.5944 2.5944 2.6973 2.6973 2.7801 2.7801 2.8130 2.8130 2.9251 2.9251 3.0196 3.0196 3.7217 3.7217 3.7567 3.7567 3.7828 3.7828 4.0283 4.0283 4.0456 4.0456 4.2358 4.2358 8.5835 8.5835 8.6707 8.6707 9.0611 9.0611 9.1703 9.1703 9.3683 9.3683 9.5563 9.5563 9.8841 9.8841 10.6465 10.6465 10.8787 10.8787 11.2475 11.2475 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 0.2327 ( 11226 PWs) bands (ev): -20.5958 -20.5958 -20.5592 -20.5592 -20.4631 -20.4631 -20.4401 -20.4401 -15.2270 -15.2270 -15.2257 -15.2257 -13.4245 -13.4245 -13.4215 -13.4215 -13.3362 -13.3362 -13.3342 -13.3342 -12.6580 -12.6580 -12.6400 -12.6400 -5.8784 -5.8784 -5.8312 -5.8312 -5.5077 -5.5077 -5.4788 -5.4788 -5.2371 -5.2371 -5.1865 -5.1865 -4.7735 -4.7735 -4.7416 -4.7416 -4.5789 -4.5789 -4.5285 -4.5285 -4.3816 -4.3816 -4.3451 -4.3451 -4.1866 -4.1866 -4.1133 -4.1133 -2.8879 -2.8879 -2.7507 -2.7507 -0.8334 -0.8334 -0.8311 -0.8311 -0.2897 -0.2897 -0.2318 -0.2318 0.3960 0.3960 0.4137 0.4137 0.8799 0.8799 0.9701 0.9701 1.4278 1.4278 1.4733 1.4733 2.4123 2.4123 2.4543 2.4543 2.6364 2.6364 2.6564 2.6564 2.7980 2.7980 2.8144 2.8144 2.9117 2.9117 2.9575 2.9575 3.7669 3.7669 3.7786 3.7786 3.8286 3.8286 3.9085 3.9085 4.1487 4.1487 4.1972 4.1972 8.7297 8.7297 8.7398 8.7398 8.9562 8.9562 8.9862 8.9862 9.5441 9.5441 10.0424 10.0424 10.2078 10.2078 10.2825 10.2825 10.7142 10.7142 11.0310 11.0310 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 0.2472-0.0000 ( 11260 PWs) bands (ev): -20.6104 -20.6104 -20.5312 -20.5312 -20.4846 -20.4846 -20.4318 -20.4318 -15.2391 -15.2391 -15.2046 -15.2046 -13.4246 -13.4246 -13.4215 -13.4215 -13.3597 -13.3597 -13.3399 -13.3399 -12.6602 -12.6602 -12.6290 -12.6290 -5.9024 -5.9024 -5.8193 -5.8193 -5.5307 -5.5307 -5.3897 -5.3897 -5.2897 -5.2897 -5.0910 -5.0910 -4.7714 -4.7714 -4.6518 -4.6518 -4.5443 -4.5443 -4.4998 -4.4998 -4.3799 -4.3799 -4.2903 -4.2903 -4.2450 -4.2450 -4.0639 -4.0639 -3.1036 -3.1036 -2.8675 -2.8675 -0.8894 -0.8894 -0.7683 -0.7683 -0.6038 -0.6038 -0.2195 -0.2195 0.4665 0.4665 0.5017 0.5017 0.8740 0.8740 0.9967 0.9967 1.3105 1.3105 1.4105 1.4105 2.3035 2.3035 2.5740 2.5740 2.6802 2.6802 2.7766 2.7766 2.8016 2.8016 2.8170 2.8170 2.8596 2.8596 3.0649 3.0649 3.7519 3.7519 3.7889 3.7889 3.9512 3.9512 4.1029 4.1029 4.1344 4.1344 4.2596 4.2596 8.5414 8.5414 8.6404 8.6404 8.7753 8.7753 8.8525 8.8525 9.5026 9.5026 9.5465 9.5465 9.7488 9.7488 10.8902 10.8902 11.1263 11.1263 11.2310 11.2311 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 0.2472 0.2327 ( 11233 PWs) bands (ev): -20.5954 -20.5954 -20.5592 -20.5592 -20.4632 -20.4632 -20.4402 -20.4402 -15.2360 -15.2360 -15.2188 -15.2188 -13.4237 -13.4237 -13.4222 -13.4222 -13.3411 -13.3411 -13.3310 -13.3310 -12.6571 -12.6571 -12.6410 -12.6410 -5.8827 -5.8827 -5.8558 -5.8558 -5.4986 -5.4986 -5.4587 -5.4587 -5.2138 -5.2138 -5.1555 -5.1555 -4.7649 -4.7649 -4.7391 -4.7391 -4.5370 -4.5370 -4.4936 -4.4936 -4.3519 -4.3519 -4.3220 -4.3220 -4.1977 -4.1977 -4.1224 -4.1224 -2.9860 -2.9860 -2.8696 -2.8696 -0.8633 -0.8633 -0.8025 -0.8025 -0.3827 -0.3827 -0.1956 -0.1956 0.3962 0.3962 0.4103 0.4103 0.9058 0.9058 0.9675 0.9675 1.3474 1.3474 1.4137 1.4137 2.3527 2.3527 2.4399 2.4399 2.6271 2.6271 2.7465 2.7465 2.7832 2.7832 2.8030 2.8030 2.8901 2.8901 2.9929 2.9929 3.7632 3.7632 3.7813 3.7813 3.9506 3.9506 4.0113 4.0113 4.2269 4.2269 4.2833 4.2833 8.6317 8.6317 8.6518 8.6518 8.7652 8.7652 8.9756 8.9756 9.4709 9.4709 9.9213 9.9213 10.3749 10.3749 10.4759 10.4759 10.5623 10.5623 11.0740 11.0740 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 ( 11204 PWs) bands (ev): -20.5835 -20.5835 -20.5223 -20.5223 -20.4897 -20.4897 -20.4567 -20.4567 -15.0612 -15.0612 -15.0562 -15.0562 -13.9916 -13.9916 -13.9745 -13.9745 -13.0076 -13.0076 -12.9837 -12.9837 -12.7063 -12.7063 -12.6688 -12.6688 -5.6516 -5.6516 -5.5852 -5.5852 -5.4216 -5.4216 -5.2638 -5.2638 -5.1932 -5.1932 -5.1148 -5.1148 -4.7289 -4.7289 -4.6172 -4.6172 -4.5054 -4.5054 -4.4695 -4.4695 -4.3453 -4.3453 -4.3194 -4.3194 -4.1998 -4.1998 -4.0859 -4.0859 -3.2994 -3.2994 -3.1301 -3.1301 -0.9423 -0.9423 -0.8333 -0.8333 -0.3222 -0.3222 -0.2968 -0.2968 0.3545 0.3545 0.4851 0.4851 0.6684 0.6684 0.7129 0.7129 1.8175 1.8175 1.8322 1.8322 2.1376 2.1376 2.1620 2.1620 2.3082 2.3082 2.4979 2.4979 2.5837 2.5837 2.6970 2.6970 3.1459 3.1459 3.1604 3.1604 3.4214 3.4214 3.5656 3.5656 4.0138 4.0138 4.0541 4.0541 4.0958 4.0958 4.2626 4.2626 8.5361 8.5361 8.6341 8.6341 8.6703 8.6703 9.6895 9.6895 9.9283 9.9283 9.9880 9.9880 10.3381 10.3381 10.8233 10.8233 11.0483 11.0483 11.0749 11.0749 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 0.2327 ( 11238 PWs) bands (ev): -20.5716 -20.5716 -20.5435 -20.5435 -20.4754 -20.4754 -20.4614 -20.4614 -15.0664 -15.0664 -15.0615 -15.0615 -13.9892 -13.9892 -13.9765 -13.9765 -12.9907 -12.9907 -12.9780 -12.9780 -12.6981 -12.6981 -12.6790 -12.6790 -5.6321 -5.6321 -5.6183 -5.6183 -5.4510 -5.4510 -5.3105 -5.3105 -5.2060 -5.2060 -5.0948 -5.0948 -4.7186 -4.7186 -4.6313 -4.6313 -4.5109 -4.5109 -4.4501 -4.4501 -4.4238 -4.4238 -4.3491 -4.3491 -4.1541 -4.1541 -4.0745 -4.0745 -3.1901 -3.1901 -3.1168 -3.1168 -0.9287 -0.9287 -0.8634 -0.8634 -0.2374 -0.2374 -0.2049 -0.2049 0.4285 0.4285 0.4702 0.4702 0.6243 0.6243 0.6591 0.6591 1.7616 1.7616 1.7892 1.7892 2.1415 2.1415 2.1607 2.1607 2.2487 2.2487 2.3090 2.3090 2.7210 2.7210 2.7430 2.7430 3.1066 3.1066 3.1163 3.1163 3.4949 3.4949 3.5743 3.5743 3.9959 3.9959 4.0651 4.0651 4.1391 4.1391 4.2257 4.2257 8.5696 8.5696 8.6354 8.6354 8.8734 8.8734 9.4064 9.4064 9.8455 9.8455 10.0761 10.0761 10.4766 10.4766 10.9523 10.9523 11.0532 11.0532 11.1917 11.1917 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 0.2472-0.0000 ( 11229 PWs) bands (ev): -20.5831 -20.5831 -20.5225 -20.5225 -20.4896 -20.4896 -20.4567 -20.4567 -15.0746 -15.0746 -15.0447 -15.0447 -13.9900 -13.9900 -13.9774 -13.9774 -13.0027 -13.0027 -12.9893 -12.9893 -12.7024 -12.7024 -12.6730 -12.6730 -5.6342 -5.6342 -5.5975 -5.5975 -5.4138 -5.4138 -5.2717 -5.2717 -5.1709 -5.1709 -5.1082 -5.1082 -4.7205 -4.7205 -4.6139 -4.6139 -4.4764 -4.4764 -4.4265 -4.4265 -4.3314 -4.3314 -4.2736 -4.2736 -4.1904 -4.1904 -4.0877 -4.0877 -3.3462 -3.3462 -3.2365 -3.2365 -1.0310 -1.0310 -0.8168 -0.8168 -0.4606 -0.4606 -0.2808 -0.2808 0.3333 0.3333 0.5153 0.5153 0.6664 0.6664 0.7239 0.7239 1.7961 1.7961 1.8216 1.8216 2.0621 2.0621 2.1905 2.1905 2.2812 2.2812 2.4629 2.4629 2.4821 2.4821 2.8324 2.8324 3.0821 3.0821 3.2269 3.2269 3.4995 3.4995 3.5666 3.5666 4.0689 4.0689 4.1134 4.1134 4.2530 4.2530 4.3146 4.3146 8.5284 8.5284 8.6128 8.6128 8.6561 8.6561 9.4621 9.4621 9.5938 9.5938 10.0626 10.0626 10.4125 10.4125 10.8947 10.8947 11.2211 11.2211 11.2690 11.2691 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 0.2472 0.2327 ( 11241 PWs) bands (ev): -20.5713 -20.5713 -20.5434 -20.5434 -20.4755 -20.4755 -20.4614 -20.4614 -15.0727 -15.0727 -15.0572 -15.0572 -13.9890 -13.9890 -13.9778 -13.9778 -12.9889 -12.9889 -12.9806 -12.9806 -12.6962 -12.6962 -12.6811 -12.6811 -5.6502 -5.6502 -5.6087 -5.6087 -5.4271 -5.4271 -5.2967 -5.2967 -5.2001 -5.2001 -5.0839 -5.0839 -4.7072 -4.7072 -4.6111 -4.6111 -4.4915 -4.4915 -4.4361 -4.4361 -4.3950 -4.3950 -4.3278 -4.3278 -4.1494 -4.1494 -4.0768 -4.0768 -3.2464 -3.2464 -3.1926 -3.1926 -0.9983 -0.9983 -0.8881 -0.8881 -0.3130 -0.3130 -0.2384 -0.2384 0.4217 0.4217 0.4888 0.4888 0.6328 0.6328 0.6587 0.6587 1.7484 1.7484 1.7656 1.7656 2.0801 2.0801 2.1738 2.1738 2.2620 2.2620 2.3027 2.3027 2.6584 2.6584 2.7886 2.7886 3.0743 3.0743 3.1469 3.1469 3.5325 3.5325 3.5692 3.5692 4.0541 4.0541 4.1689 4.1689 4.2441 4.2441 4.3284 4.3284 8.5105 8.5105 8.5779 8.5779 8.9897 8.9897 9.4272 9.4272 9.7373 9.7373 9.9886 9.9886 10.1742 10.1742 10.8032 10.8032 11.0811 11.0811 11.1985 11.1986 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 ( 11198 PWs) bands (ev): -20.5188 -20.5188 -20.5188 -20.5188 -20.5041 -20.5041 -20.5041 -20.5041 -14.6136 -14.6136 -14.6136 -14.6136 -14.6007 -14.6007 -14.6007 -14.6007 -12.8170 -12.8170 -12.8170 -12.8170 -12.7798 -12.7798 -12.7798 -12.7798 -5.4588 -5.4588 -5.4588 -5.4588 -5.3295 -5.3295 -5.3295 -5.3295 -4.7948 -4.7948 -4.7948 -4.7948 -4.5704 -4.5704 -4.5704 -4.5704 -4.4030 -4.4030 -4.4030 -4.4030 -4.1573 -4.1573 -4.1573 -4.1573 -4.0538 -4.0538 -4.0538 -4.0538 -3.9792 -3.9792 -3.9792 -3.9792 -0.7288 -0.7288 -0.7288 -0.7288 -0.4994 -0.4994 -0.4994 -0.4994 0.4921 0.4921 0.4921 0.4921 0.5439 0.5439 0.5439 0.5439 1.7979 1.7979 1.7979 1.7979 1.8589 1.8589 1.8589 1.8589 2.4288 2.4288 2.4288 2.4288 2.5818 2.5818 2.5818 2.5818 3.1826 3.1826 3.1826 3.1826 3.3169 3.3169 3.3169 3.3169 4.0174 4.0174 4.0174 4.0174 4.2730 4.2730 4.2730 4.2730 8.4276 8.4276 8.4276 8.4276 9.0989 9.0989 9.0989 9.0989 10.9393 10.9393 10.9393 10.9393 11.0785 11.0785 11.0785 11.0785 11.1794 11.1794 11.1794 11.1794 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 0.2327 ( 11238 PWs) bands (ev): -20.5151 -20.5151 -20.5151 -20.5151 -20.5077 -20.5077 -20.5077 -20.5077 -14.6160 -14.6160 -14.6160 -14.6160 -14.6060 -14.6060 -14.6060 -14.6060 -12.8006 -12.8006 -12.8006 -12.8006 -12.7819 -12.7819 -12.7819 -12.7819 -5.4656 -5.4656 -5.4656 -5.4656 -5.3978 -5.3978 -5.3978 -5.3978 -4.7663 -4.7663 -4.7663 -4.7663 -4.6736 -4.6736 -4.6736 -4.6736 -4.2758 -4.2758 -4.2758 -4.2758 -4.1859 -4.1859 -4.1859 -4.1859 -4.0139 -4.0139 -4.0139 -4.0139 -3.9749 -3.9749 -3.9749 -3.9749 -0.6793 -0.6793 -0.6793 -0.6793 -0.5541 -0.5541 -0.5541 -0.5541 0.5607 0.5607 0.5607 0.5607 0.5924 0.5924 0.5924 0.5924 1.7418 1.7418 1.7418 1.7418 1.7754 1.7754 1.7754 1.7754 2.4615 2.4615 2.4615 2.4615 2.5369 2.5369 2.5369 2.5369 3.2258 3.2258 3.2258 3.2258 3.2952 3.2952 3.2952 3.2952 4.0908 4.0908 4.0908 4.0908 4.2223 4.2223 4.2223 4.2223 8.5728 8.5728 8.5728 8.5728 8.9063 8.9063 8.9063 8.9063 10.9585 10.9585 10.9585 10.9585 11.0608 11.0608 11.0608 11.0608 11.4126 11.4126 11.4126 11.4126 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 0.2472 0.0000 ( 11234 PWs) bands (ev): -20.5186 -20.5186 -20.5186 -20.5186 -20.5042 -20.5042 -20.5042 -20.5042 -14.6173 -14.6173 -14.6173 -14.6173 -14.5987 -14.5987 -14.5986 -14.5986 -12.8099 -12.8099 -12.8098 -12.8098 -12.7877 -12.7877 -12.7876 -12.7876 -5.4542 -5.4542 -5.4339 -5.4339 -5.3249 -5.3249 -5.3101 -5.3101 -4.7749 -4.7749 -4.7187 -4.7187 -4.6532 -4.6532 -4.5958 -4.5958 -4.3670 -4.3670 -4.3390 -4.3390 -4.2035 -4.2035 -4.1688 -4.1688 -4.0933 -4.0933 -4.0573 -4.0573 -3.9625 -3.9625 -3.9388 -3.9388 -0.8752 -0.8752 -0.8748 -0.8748 -0.5050 -0.5050 -0.5043 -0.5043 0.4669 0.4669 0.4725 0.4725 0.5866 0.5866 0.5921 0.5921 1.7707 1.7707 1.7716 1.7716 1.8932 1.8932 1.8934 1.8934 2.4105 2.4105 2.4118 2.4118 2.5044 2.5044 2.5050 2.5050 3.2254 3.2254 3.2255 3.2255 3.3333 3.3333 3.3347 3.3347 4.0868 4.0868 4.0882 4.0882 4.3725 4.3725 4.3754 4.3754 8.4291 8.4291 8.4297 8.4297 9.1908 9.1908 9.1914 9.1914 10.6177 10.6177 10.6552 10.6552 10.8781 10.8781 10.9155 10.9155 11.2478 11.2478 11.2571 11.2571 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 0.2472 0.2327 ( 11268 PWs) bands (ev): -20.5149 -20.5149 -20.5149 -20.5149 -20.5077 -20.5077 -20.5077 -20.5077 -14.6178 -14.6178 -14.6178 -14.6178 -14.6058 -14.6058 -14.6057 -14.6057 -12.7973 -12.7973 -12.7972 -12.7972 -12.7859 -12.7859 -12.7859 -12.7859 -5.4541 -5.4541 -5.4427 -5.4427 -5.3859 -5.3859 -5.3820 -5.3820 -4.7560 -4.7560 -4.7331 -4.7331 -4.6847 -4.6847 -4.6820 -4.6820 -4.2718 -4.2718 -4.2644 -4.2644 -4.1988 -4.1988 -4.1961 -4.1961 -4.0255 -4.0255 -4.0216 -4.0216 -3.9636 -3.9636 -3.9508 -3.9508 -0.7911 -0.7911 -0.7910 -0.7910 -0.5991 -0.5991 -0.5991 -0.5991 0.5519 0.5519 0.5546 0.5546 0.6142 0.6142 0.6180 0.6180 1.7371 1.7371 1.7379 1.7379 1.7963 1.7963 1.7964 1.7964 2.4430 2.4430 2.4443 2.4443 2.4978 2.4978 2.4994 2.4994 3.2350 3.2350 3.2358 3.2358 3.2952 3.2952 3.2953 3.2953 4.1816 4.1816 4.1816 4.1816 4.3264 4.3264 4.3284 4.3284 8.5684 8.5684 8.5693 8.5693 8.9397 8.9397 8.9405 8.9405 10.7894 10.7894 10.8147 10.8147 10.9598 10.9598 10.9886 10.9886 11.1943 11.1943 11.1969 11.1969 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 7.4301 ev ! total energy = -578.33316727 Ry Harris-Foulkes estimate = -578.33316728 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -195.03725238 Ry hartree contribution = 149.65016710 Ry xc contribution = -183.82018125 Ry ewald contribution = -349.12590074 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file RbAsO2.save init_run : 2.72s CPU 2.86s WALL ( 1 calls) electrons : 95.64s CPU 97.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 2.24s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 82.63s CPU 83.38s WALL ( 13 calls) sum_band : 11.14s CPU 11.87s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.13s CPU 0.13s WALL ( 14 calls) newd : 1.62s CPU 2.40s WALL ( 14 calls) mix_rho : 0.12s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.29s WALL ( 324 calls) cegterg : 79.34s CPU 80.01s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.96s CPU 1.01s WALL ( 156 calls) addusdens : 1.17s CPU 1.80s WALL ( 13 calls) Called by *egterg: h_psi : 44.38s CPU 44.85s WALL ( 727 calls) s_psi : 5.37s CPU 5.35s WALL ( 727 calls) g_psi : 0.14s CPU 0.13s WALL ( 559 calls) cdiaghg : 18.90s CPU 19.04s WALL ( 715 calls) cegterg:over : 4.15s CPU 4.27s WALL ( 559 calls) cegterg:upda : 3.80s CPU 3.80s WALL ( 559 calls) cegterg:last : 1.25s CPU 1.29s WALL ( 156 calls) cdiaghg:chol : 1.20s CPU 1.18s WALL ( 715 calls) cdiaghg:inve : 0.98s CPU 0.92s WALL ( 715 calls) cdiaghg:para : 1.61s CPU 1.61s WALL ( 1430 calls) Called by h_psi: h_psi:vloc : 34.46s CPU 34.89s WALL ( 727 calls) h_psi:vnl : 9.70s CPU 9.72s WALL ( 727 calls) add_vuspsi : 4.94s CPU 4.91s WALL ( 727 calls) General routines calbec : 6.50s CPU 6.53s WALL ( 883 calls) fft : 0.29s CPU 0.28s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 37.64s CPU 38.10s WALL ( 253212 calls) interpolate : 0.11s CPU 0.11s WALL ( 108 calls) Parallel routines fft_scatter : 13.46s CPU 13.68s WALL ( 253738 calls) PWSCF : 1m42.38s CPU 1m46.41s WALL This run was terminated on: 19:37:58 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=