Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:29:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 32 8 3534 1552 220 Max 57 33 9 3538 1578 230 Sum 4049 2357 645 254521 112539 16347 bravais-lattice index = 14 lattice parameter (alat) = 10.9666 a.u. unit-cell volume = 2585.1221 (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)= 10.966647 celldm(2)= 1.307222 celldm(3)= 1.522806 celldm(4)= 0.174748 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 1.307222 0.000000 ) a(3) = ( 0.000000 0.266107 1.499375 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.764981 -0.135768 ) b(3) = ( 0.000000 0.000000 0.666945 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.6536109 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.6536109 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 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 0.2223149), wk = 0.0555556 k( 3) = ( 0.0000000 0.2549937 -0.0452560), wk = 0.0555556 k( 4) = ( 0.0000000 0.2549937 0.1770589), wk = 0.0555556 k( 5) = ( 0.0000000 0.2549937 -0.2675709), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2223149), wk = 0.1111111 k( 8) = ( 0.2500000 0.2549937 -0.0452560), wk = 0.1111111 k( 9) = ( 0.2500000 0.2549937 0.1770589), wk = 0.1111111 k( 10) = ( 0.2500000 0.2549937 -0.2675709), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2223149), wk = 0.0555556 k( 13) = ( -0.5000000 0.2549937 -0.0452560), wk = 0.0555556 k( 14) = ( -0.5000000 0.2549937 0.1770589), wk = 0.0555556 k( 15) = ( -0.5000000 0.2549937 -0.2675709), 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: 254521 G-vectors FFT dimensions: ( 64, 90, 96) Smooth grid: 112539 G-vectors FFT dimensions: ( 48, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 416, 124) NL pseudopotentials 1.47 Mb ( 208, 464) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3536) G-vector shells 0.03 Mb ( 3536) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.15 Mb ( 416, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.76 Mb ( 464, 2, 124) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.99981, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 20.1 secs total energy = -489.06583104 Ry Harris-Foulkes estimate = -490.79166875 Ry estimated scf accuracy < 2.27929406 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 4.0 total cpu time spent up to now is 35.6 secs total energy = -488.37207252 Ry Harris-Foulkes estimate = -491.71731486 Ry estimated scf accuracy < 9.16851292 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.0 total cpu time spent up to now is 48.3 secs total energy = -490.13533559 Ry Harris-Foulkes estimate = -490.46804253 Ry estimated scf accuracy < 1.14339994 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 1.8 total cpu time spent up to now is 56.9 secs total energy = -490.23747970 Ry Harris-Foulkes estimate = -490.26616060 Ry estimated scf accuracy < 0.09396469 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-05, avg # of iterations = 3.5 total cpu time spent up to now is 69.1 secs total energy = -490.25897611 Ry Harris-Foulkes estimate = -490.26224316 Ry estimated scf accuracy < 0.00767753 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-06, avg # of iterations = 4.3 total cpu time spent up to now is 80.9 secs total energy = -490.26001253 Ry Harris-Foulkes estimate = -490.26070719 Ry estimated scf accuracy < 0.00147981 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.3 total cpu time spent up to now is 92.4 secs total energy = -490.26039240 Ry Harris-Foulkes estimate = -490.26044678 Ry estimated scf accuracy < 0.00012473 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.1 total cpu time spent up to now is 102.8 secs total energy = -490.26042182 Ry Harris-Foulkes estimate = -490.26042810 Ry estimated scf accuracy < 0.00001951 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 111.5 secs total energy = -490.26042298 Ry Harris-Foulkes estimate = -490.26042400 Ry estimated scf accuracy < 0.00000305 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 3.1 total cpu time spent up to now is 123.8 secs total energy = -490.26042401 Ry Harris-Foulkes estimate = -490.26042409 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 2.1 total cpu time spent up to now is 133.7 secs total energy = -490.26042404 Ry Harris-Foulkes estimate = -490.26042404 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 4.0 total cpu time spent up to now is 146.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14059 PWs) bands (ev): -20.3669 -20.3669 -20.3103 -20.3103 -20.2901 -20.2901 -20.2534 -20.2534 -14.6120 -14.6120 -14.5798 -14.5798 -14.4865 -14.4865 -14.4774 -14.4774 -13.2939 -13.2939 -13.2913 -13.2913 -13.2751 -13.2751 -13.2662 -13.2662 -9.2340 -9.2340 -9.0646 -9.0646 -8.8954 -8.8954 -8.8945 -8.8945 -5.0416 -5.0416 -5.0142 -5.0142 -4.9562 -4.9562 -4.8261 -4.8261 -4.7227 -4.7227 -4.6849 -4.6849 -4.4163 -4.4163 -4.3367 -4.3367 -4.2881 -4.2881 -4.1373 -4.1373 -3.5874 -3.5874 -3.5202 -3.5202 -1.7837 -1.7837 -1.6836 -1.6836 -1.4852 -1.4852 -1.4739 -1.4739 -1.4351 -1.4351 -1.3265 -1.3265 -1.1776 -1.1776 -1.1304 -1.1304 -0.9250 -0.9250 -0.8050 -0.8050 -0.6702 -0.6702 -0.6148 -0.6148 -0.4915 -0.4915 -0.4914 -0.4914 -0.2289 -0.2289 -0.1030 -0.1030 -0.0396 -0.0396 -0.0186 -0.0186 0.1632 0.1632 0.1724 0.1724 0.2614 0.2614 0.4445 0.4445 0.5403 0.5403 0.5936 0.5936 4.3511 4.3511 4.4873 4.4873 4.5319 4.5319 4.6429 4.6429 4.7380 4.7380 5.1490 5.1490 5.1529 5.1529 5.1718 5.1718 6.6240 6.6240 6.8605 6.8605 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 0.2223 ( 14068 PWs) bands (ev): -20.3664 -20.3664 -20.3102 -20.3102 -20.2906 -20.2906 -20.2535 -20.2535 -14.6580 -14.6580 -14.5305 -14.5305 -14.5203 -14.5203 -14.4420 -14.4420 -13.2971 -13.2971 -13.2960 -13.2960 -13.2756 -13.2756 -13.2616 -13.2616 -9.2819 -9.2819 -9.0278 -9.0278 -9.0129 -9.0129 -8.7561 -8.7561 -5.0469 -5.0469 -5.0170 -5.0170 -4.9289 -4.9289 -4.8723 -4.8723 -4.7352 -4.7352 -4.6650 -4.6650 -4.4163 -4.4163 -4.3547 -4.3547 -4.2621 -4.2621 -4.1591 -4.1591 -3.5686 -3.5686 -3.5257 -3.5257 -1.8031 -1.8031 -1.6384 -1.6384 -1.5541 -1.5541 -1.4814 -1.4814 -1.3458 -1.3458 -1.3290 -1.3290 -1.2273 -1.2273 -1.1782 -1.1782 -0.9061 -0.9061 -0.7706 -0.7706 -0.6851 -0.6851 -0.5388 -0.5388 -0.5198 -0.5198 -0.4629 -0.4629 -0.1739 -0.1739 -0.1134 -0.1134 -0.0989 -0.0989 -0.0121 -0.0121 0.1082 0.1082 0.1480 0.1480 0.3044 0.3044 0.4912 0.4912 0.5273 0.5273 0.5697 0.5697 4.4375 4.4375 4.4613 4.4613 4.5727 4.5727 4.7288 4.7288 4.8017 4.8017 4.9586 4.9586 5.0348 5.0348 5.1060 5.1060 6.7015 6.7016 6.8533 6.8534 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 0.2550-0.0453 ( 14031 PWs) bands (ev): -20.3531 -20.3531 -20.3249 -20.3249 -20.2808 -20.2808 -20.2624 -20.2624 -14.5831 -14.5831 -14.5537 -14.5537 -14.5213 -14.5213 -14.5017 -14.5017 -13.2928 -13.2928 -13.2913 -13.2913 -13.2706 -13.2706 -13.2661 -13.2661 -9.1599 -9.1599 -9.0236 -9.0236 -8.9967 -8.9967 -8.9331 -8.9331 -5.0163 -5.0163 -4.9962 -4.9962 -4.8970 -4.8970 -4.8303 -4.8303 -4.6791 -4.6791 -4.5911 -4.5911 -4.5063 -4.5063 -4.3979 -4.3979 -4.3089 -4.3089 -4.1989 -4.1989 -3.5578 -3.5578 -3.5240 -3.5240 -1.7136 -1.7136 -1.6597 -1.6597 -1.4741 -1.4741 -1.4387 -1.4387 -1.3360 -1.3360 -1.3133 -1.3133 -1.1973 -1.1973 -1.1782 -1.1782 -0.8126 -0.8126 -0.7192 -0.7192 -0.6171 -0.6171 -0.6102 -0.6102 -0.5587 -0.5587 -0.4093 -0.4093 -0.3798 -0.3798 -0.2909 -0.2909 -0.1768 -0.1768 -0.1343 -0.1343 0.0739 0.0739 0.0974 0.0974 0.3755 0.3755 0.4685 0.4685 0.5324 0.5324 0.5381 0.5381 4.4080 4.4080 4.4757 4.4757 4.6418 4.6418 4.6957 4.6957 4.9078 4.9078 5.1164 5.1164 5.1515 5.1515 5.1579 5.1579 6.6869 6.6869 6.9367 6.9367 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 0.2550 0.1771 ( 14039 PWs) bands (ev): -20.3528 -20.3528 -20.3246 -20.3246 -20.2812 -20.2812 -20.2627 -20.2627 -14.6241 -14.6241 -14.5596 -14.5596 -14.5099 -14.5099 -14.4613 -14.4613 -13.2965 -13.2965 -13.2949 -13.2949 -13.2692 -13.2692 -13.2638 -13.2638 -9.2378 -9.2378 -9.0862 -9.0862 -8.9399 -8.9399 -8.8389 -8.8389 -5.0403 -5.0403 -5.0027 -5.0027 -4.8882 -4.8882 -4.8140 -4.8140 -4.6887 -4.6887 -4.5842 -4.5842 -4.5177 -4.5177 -4.3819 -4.3819 -4.3124 -4.3124 -4.2132 -4.2132 -3.5534 -3.5534 -3.5288 -3.5288 -1.6836 -1.6836 -1.6247 -1.6247 -1.5397 -1.5397 -1.4919 -1.4919 -1.3559 -1.3559 -1.3092 -1.3092 -1.2423 -1.2423 -1.1163 -1.1163 -0.8639 -0.8639 -0.6832 -0.6832 -0.6435 -0.6435 -0.5840 -0.5840 -0.4755 -0.4755 -0.4160 -0.4160 -0.3906 -0.3906 -0.3021 -0.3021 -0.1262 -0.1262 -0.1084 -0.1084 0.0347 0.0347 0.0987 0.0987 0.3474 0.3474 0.4196 0.4196 0.5794 0.5794 0.5950 0.5950 4.4626 4.4626 4.5655 4.5655 4.6602 4.6602 4.7034 4.7034 4.8053 4.8053 4.9531 4.9531 5.1118 5.1118 5.1366 5.1366 6.7820 6.7820 6.9294 6.9294 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 0.2550-0.2676 ( 14039 PWs) bands (ev): -20.3527 -20.3527 -20.3246 -20.3246 -20.2812 -20.2812 -20.2626 -20.2626 -14.6277 -14.6277 -14.5553 -14.5553 -14.5062 -14.5062 -14.4656 -14.4656 -13.2971 -13.2971 -13.2948 -13.2948 -13.2706 -13.2706 -13.2621 -13.2621 -9.2113 -9.2113 -9.1095 -9.1095 -8.9688 -8.9688 -8.8134 -8.8134 -5.0441 -5.0441 -4.9774 -4.9774 -4.8841 -4.8841 -4.8530 -4.8530 -4.6844 -4.6844 -4.5826 -4.5826 -4.5257 -4.5257 -4.3753 -4.3753 -4.3116 -4.3116 -4.2086 -4.2086 -3.5495 -3.5495 -3.5292 -3.5292 -1.7020 -1.7020 -1.6564 -1.6564 -1.4673 -1.4673 -1.4144 -1.4144 -1.3440 -1.3440 -1.3134 -1.3134 -1.2669 -1.2669 -1.1814 -1.1814 -0.8620 -0.8620 -0.6798 -0.6798 -0.6484 -0.6484 -0.6155 -0.6155 -0.5169 -0.5169 -0.4595 -0.4595 -0.3644 -0.3644 -0.2305 -0.2305 -0.1093 -0.1093 -0.0840 -0.0840 0.0472 0.0472 0.0591 0.0591 0.3456 0.3456 0.4533 0.4533 0.5452 0.5452 0.5683 0.5683 4.5154 4.5154 4.5662 4.5662 4.5883 4.5883 4.7415 4.7415 4.9174 4.9174 4.9385 4.9385 5.0533 5.0533 5.0837 5.0837 6.7162 6.7162 6.9661 6.9686 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 ( 14080 PWs) bands (ev): -20.3541 -20.3541 -20.3017 -20.3017 -20.2995 -20.2995 -20.2616 -20.2616 -14.5944 -14.5944 -14.5729 -14.5729 -14.4863 -14.4863 -14.4790 -14.4790 -13.3192 -13.3192 -13.3152 -13.3152 -13.2971 -13.2971 -13.2885 -13.2885 -9.1543 -9.1543 -9.0077 -9.0077 -8.9130 -8.9130 -8.8852 -8.8852 -5.0250 -5.0250 -4.9539 -4.9539 -4.9478 -4.9478 -4.8803 -4.8803 -4.7514 -4.7514 -4.7280 -4.7280 -4.4396 -4.4396 -4.4092 -4.4092 -4.1969 -4.1969 -3.9766 -3.9766 -3.6497 -3.6497 -3.5927 -3.5927 -1.7174 -1.7174 -1.6415 -1.6415 -1.6179 -1.6179 -1.5415 -1.5415 -1.4903 -1.4903 -1.3326 -1.3326 -1.2077 -1.2077 -1.1783 -1.1783 -0.8817 -0.8817 -0.7511 -0.7511 -0.7338 -0.7338 -0.6347 -0.6347 -0.4281 -0.4281 -0.3537 -0.3537 -0.2005 -0.2005 -0.1289 -0.1289 -0.0907 -0.0907 -0.0211 -0.0211 0.0499 0.0499 0.1750 0.1750 0.4040 0.4040 0.4371 0.4371 0.5675 0.5675 0.5976 0.5976 4.3088 4.3088 4.5413 4.5413 4.5650 4.5650 4.7725 4.7725 4.7881 4.7881 4.9864 4.9864 5.0908 5.0908 5.1934 5.1934 6.6876 6.6877 6.7656 6.7658 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 0.2223 ( 14077 PWs) bands (ev): -20.3538 -20.3538 -20.3016 -20.3016 -20.2999 -20.2999 -20.2617 -20.2617 -14.6310 -14.6310 -14.5361 -14.5361 -14.5080 -14.5080 -14.4559 -14.4559 -13.3207 -13.3207 -13.3176 -13.3176 -13.2964 -13.2964 -13.2857 -13.2857 -9.1778 -9.1778 -8.9968 -8.9968 -8.9822 -8.9822 -8.7998 -8.7998 -5.0253 -5.0253 -4.9895 -4.9895 -4.9420 -4.9420 -4.8583 -4.8583 -4.7735 -4.7735 -4.7487 -4.7487 -4.4359 -4.4359 -4.3816 -4.3816 -4.1908 -4.1908 -3.9827 -3.9827 -3.6485 -3.6485 -3.5775 -3.5775 -1.8129 -1.8129 -1.6828 -1.6828 -1.5671 -1.5671 -1.4985 -1.4985 -1.3773 -1.3773 -1.3171 -1.3171 -1.2485 -1.2485 -1.1826 -1.1826 -0.8636 -0.8636 -0.7910 -0.7910 -0.7048 -0.7048 -0.6032 -0.6032 -0.4908 -0.4908 -0.3035 -0.3035 -0.2351 -0.2351 -0.1297 -0.1297 -0.0621 -0.0621 -0.0406 -0.0406 0.0417 0.0417 0.1464 0.1464 0.4025 0.4025 0.4699 0.4699 0.5443 0.5443 0.5655 0.5655 4.3834 4.3834 4.4760 4.4760 4.5748 4.5748 4.7582 4.7582 4.8673 4.8673 4.9613 4.9613 5.0720 5.0720 5.1727 5.1727 6.6653 6.6653 6.7846 6.7847 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 0.2550-0.0453 ( 14076 PWs) bands (ev): -20.3413 -20.3413 -20.3153 -20.3153 -20.2898 -20.2898 -20.2709 -20.2709 -14.5688 -14.5688 -14.5486 -14.5486 -14.5151 -14.5151 -14.5008 -14.5008 -13.3199 -13.3199 -13.3169 -13.3169 -13.2941 -13.2941 -13.2897 -13.2897 -9.0932 -9.0932 -8.9817 -8.9817 -8.9677 -8.9677 -8.9221 -8.9221 -5.0037 -5.0037 -4.9632 -4.9632 -4.9095 -4.9095 -4.8740 -4.8740 -4.7111 -4.7111 -4.6903 -4.6903 -4.5521 -4.5521 -4.4687 -4.4687 -4.1290 -4.1290 -4.0195 -4.0195 -3.6312 -3.6312 -3.6058 -3.6058 -1.6735 -1.6735 -1.6413 -1.6413 -1.5490 -1.5490 -1.5090 -1.5090 -1.4042 -1.4042 -1.3337 -1.3337 -1.2633 -1.2633 -1.2211 -1.2211 -0.8253 -0.8253 -0.7519 -0.7519 -0.6556 -0.6556 -0.6184 -0.6184 -0.4580 -0.4580 -0.3826 -0.3826 -0.3028 -0.3028 -0.2712 -0.2712 -0.1049 -0.1049 -0.0330 -0.0330 0.1104 0.1104 0.1466 0.1466 0.3816 0.3816 0.4755 0.4755 0.5020 0.5020 0.5486 0.5486 4.3537 4.3537 4.4560 4.4560 4.6475 4.6475 4.7317 4.7317 4.9074 4.9074 4.9902 4.9902 5.0682 5.0682 5.1232 5.1232 6.7453 6.7454 6.8724 6.8725 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 0.2550 0.1771 ( 14055 PWs) bands (ev): -20.3411 -20.3411 -20.3150 -20.3150 -20.2900 -20.2900 -20.2711 -20.2711 -14.6004 -14.6004 -14.5437 -14.5437 -14.5147 -14.5147 -14.4729 -14.4729 -13.3208 -13.3208 -13.3183 -13.3183 -13.2932 -13.2932 -13.2886 -13.2886 -9.1465 -9.1465 -9.0311 -9.0311 -8.9242 -8.9242 -8.8582 -8.8582 -5.0279 -5.0279 -4.9882 -4.9882 -4.8967 -4.8967 -4.8467 -4.8467 -4.7327 -4.7327 -4.7030 -4.7030 -4.5468 -4.5468 -4.4484 -4.4484 -4.1219 -4.1219 -4.0222 -4.0222 -3.6295 -3.6295 -3.5974 -3.5974 -1.7228 -1.7228 -1.6940 -1.6940 -1.5451 -1.5451 -1.4486 -1.4486 -1.3989 -1.3989 -1.3191 -1.3191 -1.2899 -1.2899 -1.1345 -1.1345 -0.8356 -0.8356 -0.7886 -0.7886 -0.7105 -0.7105 -0.5827 -0.5827 -0.4665 -0.4665 -0.3224 -0.3224 -0.2813 -0.2813 -0.2422 -0.2422 -0.1181 -0.1181 -0.0671 -0.0671 0.0963 0.0963 0.1285 0.1285 0.3501 0.3501 0.4179 0.4179 0.5512 0.5512 0.5979 0.5979 4.3909 4.3909 4.5419 4.5419 4.5760 4.5760 4.6837 4.6837 4.8164 4.8164 4.9455 4.9455 5.1053 5.1053 5.2123 5.2123 6.7795 6.7797 6.8700 6.8707 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 0.2550-0.2676 ( 14073 PWs) bands (ev): -20.3410 -20.3410 -20.3151 -20.3151 -20.2901 -20.2901 -20.2711 -20.2711 -14.6033 -14.6033 -14.5400 -14.5400 -14.5126 -14.5126 -14.4757 -14.4757 -13.3221 -13.3221 -13.3178 -13.3178 -13.2936 -13.2936 -13.2874 -13.2874 -9.1194 -9.1194 -9.0535 -9.0535 -8.9526 -8.9526 -8.8349 -8.8349 -5.0274 -5.0274 -4.9718 -4.9718 -4.9262 -4.9262 -4.8214 -4.8214 -4.7472 -4.7472 -4.7040 -4.7040 -4.5503 -4.5503 -4.4488 -4.4488 -4.1236 -4.1236 -4.0175 -4.0175 -3.6280 -3.6280 -3.5949 -3.5949 -1.7248 -1.7248 -1.6577 -1.6577 -1.5660 -1.5660 -1.4981 -1.4981 -1.3288 -1.3288 -1.2878 -1.2878 -1.2510 -1.2510 -1.2200 -1.2200 -0.8420 -0.8420 -0.7981 -0.7981 -0.6710 -0.6710 -0.6311 -0.6311 -0.4747 -0.4747 -0.3235 -0.3235 -0.2840 -0.2840 -0.2452 -0.2452 -0.1018 -0.1018 -0.0216 -0.0216 0.0651 0.0651 0.1350 0.1350 0.3500 0.3500 0.4410 0.4410 0.5243 0.5243 0.5722 0.5722 4.4063 4.4063 4.4890 4.4890 4.5838 4.5838 4.7539 4.7539 4.8500 4.8500 4.9748 4.9748 5.0782 5.0782 5.1400 5.1400 6.7152 6.7153 6.9029 6.9037 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 ( 14064 PWs) bands (ev): -20.3251 -20.3251 -20.3251 -20.3251 -20.2814 -20.2814 -20.2814 -20.2814 -14.5696 -14.5696 -14.5696 -14.5696 -14.4849 -14.4849 -14.4849 -14.4849 -13.3415 -13.3415 -13.3415 -13.3415 -13.3150 -13.3150 -13.3150 -13.3150 -9.0037 -9.0037 -9.0037 -9.0037 -8.9128 -8.9128 -8.9128 -8.9128 -4.9454 -4.9454 -4.9454 -4.9454 -4.9084 -4.9084 -4.9084 -4.9084 -4.7944 -4.7944 -4.7944 -4.7944 -4.4979 -4.4979 -4.4979 -4.4979 -3.9017 -3.9017 -3.9017 -3.9017 -3.7351 -3.7351 -3.7351 -3.7351 -1.6584 -1.6584 -1.6584 -1.6584 -1.6022 -1.6022 -1.6022 -1.6022 -1.4373 -1.4373 -1.4373 -1.4373 -1.2339 -1.2339 -1.2339 -1.2339 -0.9280 -0.9280 -0.9280 -0.9280 -0.6380 -0.6380 -0.6380 -0.6380 -0.2624 -0.2624 -0.2624 -0.2624 -0.2326 -0.2326 -0.2326 -0.2326 -0.0184 -0.0184 -0.0184 -0.0184 0.1103 0.1103 0.1103 0.1103 0.4285 0.4285 0.4285 0.4285 0.6010 0.6010 0.6010 0.6010 4.4456 4.4456 4.4456 4.4456 4.7402 4.7402 4.7402 4.7402 4.8140 4.8140 4.8140 4.8140 5.1769 5.1769 5.1769 5.1769 6.6729 6.6729 6.6730 6.6732 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 0.2223 ( 14080 PWs) bands (ev): -20.3251 -20.3251 -20.3251 -20.3251 -20.2814 -20.2814 -20.2814 -20.2814 -14.5724 -14.5724 -14.5724 -14.5724 -14.4830 -14.4830 -14.4830 -14.4830 -13.3414 -13.3414 -13.3413 -13.3413 -13.3136 -13.3136 -13.3136 -13.3136 -8.9822 -8.9822 -8.9820 -8.9820 -8.9359 -8.9359 -8.9357 -8.9357 -4.9996 -4.9996 -4.9985 -4.9985 -4.8681 -4.8681 -4.8667 -4.8667 -4.8120 -4.8120 -4.8117 -4.8117 -4.4788 -4.4788 -4.4787 -4.4787 -3.8907 -3.8907 -3.8905 -3.8905 -3.7227 -3.7227 -3.7226 -3.7226 -1.8060 -1.8060 -1.8036 -1.8036 -1.4808 -1.4808 -1.4802 -1.4802 -1.3861 -1.3861 -1.3748 -1.3748 -1.2444 -1.2444 -1.2399 -1.2399 -0.8824 -0.8824 -0.8774 -0.8774 -0.6566 -0.6566 -0.6553 -0.6553 -0.3949 -0.3949 -0.3901 -0.3901 -0.1559 -0.1559 -0.1478 -0.1478 0.0022 0.0022 0.0102 0.0102 0.0683 0.0683 0.0724 0.0724 0.4437 0.4437 0.4471 0.4471 0.5682 0.5682 0.5695 0.5695 4.3703 4.3703 4.3715 4.3715 4.6513 4.6513 4.6572 4.6572 5.0290 5.0290 5.0408 5.0408 5.1666 5.1666 5.1739 5.1739 6.6539 6.6539 6.6542 6.6543 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 0.2550-0.0453 ( 14078 PWs) bands (ev): -20.3148 -20.3148 -20.3148 -20.3148 -20.2920 -20.2920 -20.2919 -20.2919 -14.5482 -14.5482 -14.5481 -14.5481 -14.5050 -14.5050 -14.5048 -14.5048 -13.3448 -13.3448 -13.3446 -13.3446 -13.3155 -13.3155 -13.3155 -13.3155 -8.9856 -8.9856 -8.9853 -8.9853 -8.9228 -8.9228 -8.9227 -8.9227 -4.9606 -4.9606 -4.9527 -4.9527 -4.9141 -4.9141 -4.9133 -4.9133 -4.7563 -4.7563 -4.7555 -4.7555 -4.5520 -4.5520 -4.5514 -4.5514 -3.8642 -3.8642 -3.8625 -3.8625 -3.7651 -3.7651 -3.7618 -3.7618 -1.6415 -1.6415 -1.6287 -1.6287 -1.5732 -1.5732 -1.5683 -1.5683 -1.4342 -1.4342 -1.4178 -1.4178 -1.2599 -1.2599 -1.2573 -1.2573 -0.8848 -0.8848 -0.8834 -0.8834 -0.6461 -0.6461 -0.6425 -0.6425 -0.3455 -0.3455 -0.3281 -0.3281 -0.2412 -0.2412 -0.2388 -0.2388 0.0170 0.0170 0.0332 0.0332 0.1448 0.1448 0.1589 0.1589 0.4233 0.4233 0.4292 0.4292 0.5157 0.5157 0.5198 0.5198 4.4539 4.4539 4.4572 4.4572 4.6167 4.6167 4.6167 4.6167 4.8801 4.8801 4.8885 4.8885 5.0670 5.0670 5.0671 5.0671 6.8432 6.8432 6.8461 6.8461 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 0.2550 0.1771 ( 14094 PWs) bands (ev): -20.3147 -20.3147 -20.3147 -20.3147 -20.2920 -20.2920 -20.2920 -20.2920 -14.5515 -14.5515 -14.5513 -14.5513 -14.5027 -14.5027 -14.5026 -14.5026 -13.3435 -13.3435 -13.3434 -13.3434 -13.3151 -13.3151 -13.3150 -13.3150 -8.9805 -8.9805 -8.9805 -8.9805 -8.9288 -8.9288 -8.9284 -8.9284 -4.9867 -4.9867 -4.9861 -4.9861 -4.9284 -4.9284 -4.9189 -4.9189 -4.7332 -4.7332 -4.7321 -4.7321 -4.5480 -4.5480 -4.5479 -4.5479 -3.8471 -3.8471 -3.8459 -3.8459 -3.7565 -3.7565 -3.7525 -3.7525 -1.7676 -1.7676 -1.7668 -1.7668 -1.5266 -1.5266 -1.5237 -1.5237 -1.3349 -1.3349 -1.3260 -1.3260 -1.2389 -1.2389 -1.2373 -1.2373 -0.8867 -0.8867 -0.8841 -0.8841 -0.6623 -0.6623 -0.6596 -0.6596 -0.3479 -0.3479 -0.3413 -0.3413 -0.2511 -0.2511 -0.2407 -0.2407 0.0486 0.0486 0.0582 0.0582 0.0968 0.0968 0.1106 0.1106 0.3829 0.3829 0.3889 0.3889 0.5624 0.5624 0.5704 0.5704 4.3722 4.3722 4.3754 4.3754 4.6056 4.6056 4.6184 4.6184 4.8936 4.8936 4.9036 4.9036 5.1739 5.1739 5.1791 5.1791 6.8122 6.8123 6.8140 6.8140 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 0.2550-0.2676 ( 14070 PWs) bands (ev): -20.3147 -20.3147 -20.3147 -20.3147 -20.2920 -20.2920 -20.2920 -20.2920 -14.5518 -14.5518 -14.5517 -14.5517 -14.5024 -14.5024 -14.5022 -14.5022 -13.3439 -13.3439 -13.3438 -13.3438 -13.3146 -13.3146 -13.3146 -13.3146 -8.9673 -8.9673 -8.9670 -8.9670 -8.9423 -8.9423 -8.9421 -8.9421 -4.9969 -4.9969 -4.9941 -4.9941 -4.9015 -4.9015 -4.8958 -4.8958 -4.7553 -4.7553 -4.7551 -4.7551 -4.5445 -4.5445 -4.5437 -4.5437 -3.8515 -3.8515 -3.8499 -3.8499 -3.7491 -3.7491 -3.7455 -3.7455 -1.7487 -1.7487 -1.7427 -1.7427 -1.5623 -1.5623 -1.5563 -1.5563 -1.3417 -1.3417 -1.3355 -1.3355 -1.2149 -1.2149 -1.2130 -1.2130 -0.8020 -0.8020 -0.7997 -0.7997 -0.7441 -0.7441 -0.7413 -0.7413 -0.4021 -0.4021 -0.3905 -0.3905 -0.1975 -0.1975 -0.1910 -0.1910 0.0283 0.0283 0.0350 0.0350 0.1190 0.1190 0.1370 0.1370 0.4040 0.4040 0.4069 0.4069 0.5278 0.5278 0.5362 0.5362 4.3750 4.3750 4.3782 4.3782 4.5860 4.5860 4.5946 4.5946 4.9624 4.9624 4.9692 4.9692 5.1287 5.1287 5.1346 5.1346 6.8276 6.8278 6.8294 6.8295 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 3.5721 ev ! total energy = -490.26042404 Ry Harris-Foulkes estimate = -490.26042404 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -193.40414534 Ry hartree contribution = 137.00855065 Ry xc contribution = -136.61170702 Ry ewald contribution = -297.25312234 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file SCl2O.save init_run : 3.65s CPU 3.85s WALL ( 1 calls) electrons : 137.31s CPU 139.92s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 2.98s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 117.26s CPU 118.33s WALL ( 12 calls) sum_band : 17.25s CPU 18.00s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.13s WALL ( 13 calls) newd : 2.63s CPU 3.48s WALL ( 13 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.30s WALL ( 375 calls) cegterg : 111.22s CPU 112.14s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.70s CPU 2.71s WALL ( 180 calls) addusdens : 1.26s CPU 1.85s WALL ( 12 calls) Called by *egterg: h_psi : 72.70s CPU 73.62s WALL ( 767 calls) s_psi : 9.59s CPU 9.58s WALL ( 767 calls) g_psi : 0.08s CPU 0.10s WALL ( 572 calls) cdiaghg : 20.18s CPU 20.18s WALL ( 752 calls) cegterg:over : 4.36s CPU 4.38s WALL ( 572 calls) cegterg:upda : 3.10s CPU 3.14s WALL ( 572 calls) cegterg:last : 1.14s CPU 1.16s WALL ( 180 calls) cdiaghg:chol : 0.94s CPU 0.95s WALL ( 752 calls) cdiaghg:inve : 0.76s CPU 0.69s WALL ( 752 calls) cdiaghg:para : 1.47s CPU 1.46s WALL ( 1504 calls) Called by h_psi: h_psi:vloc : 57.78s CPU 58.61s WALL ( 767 calls) h_psi:vnl : 14.74s CPU 14.86s WALL ( 767 calls) add_vuspsi : 7.82s CPU 7.87s WALL ( 767 calls) General routines calbec : 9.34s CPU 9.43s WALL ( 947 calls) fft : 0.40s CPU 0.40s WALL ( 387 calls) ffts : 0.06s CPU 0.05s WALL ( 100 calls) fftw : 64.45s CPU 65.43s WALL ( 294932 calls) interpolate : 0.14s CPU 0.14s WALL ( 100 calls) Parallel routines fft_scatter : 37.35s CPU 37.96s WALL ( 295419 calls) PWSCF : 2m27.74s CPU 2m34.48s WALL This run was terminated on: 6:32:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=