Program PWSCF v.5.4.0 starts on 22Mar2017 at 5: 7:54 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 82 36 9 5608 1642 231 Max 83 37 10 5613 1663 240 Sum 5917 2623 719 403931 118795 17033 bravais-lattice index = 14 lattice parameter (alat) = 13.2007 a.u. unit-cell volume = 2819.2960 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 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)= 13.200681 celldm(2)= 1.027099 celldm(3)= 1.193272 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 1.027099 0.000000 ) a(3) = ( 0.000000 0.000000 1.193272 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.973616 -0.000000 ) b(3) = ( 0.000000 0.000000 0.838032 ) 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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. # 4 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Hg 12.00 200.59000 Hg( 1.00) I 7.00 126.90450 I( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5135495 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5966359 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5135495 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5966359 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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 [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] 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 0.2793440), wk = 0.0555556 k( 3) = ( 0.0000000 0.3245387 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3245387 0.2793440), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2793440), wk = 0.1111111 k( 7) = ( 0.2500000 0.3245387 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3245387 0.2793440), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2793440), wk = 0.0555556 k( 11) = ( -0.5000000 0.3245387 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3245387 0.2793440), 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: 403931 G-vectors FFT dimensions: ( 90, 90, 108) Smooth grid: 118795 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 418, 172) NL pseudopotentials 1.73 Mb ( 209, 544) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5612) G-vector shells 0.02 Mb ( 2847) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.39 Mb ( 418, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.86 Mb ( 544, 2, 172) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 143.99831, renormalised to 144.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 4.0 total cpu time spent up to now is 44.2 secs total energy = -1106.71060337 Ry Harris-Foulkes estimate = -1107.32995432 Ry estimated scf accuracy < 0.77786846 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 4.8 total cpu time spent up to now is 66.0 secs total energy = -1105.80573267 Ry Harris-Foulkes estimate = -1107.75592736 Ry estimated scf accuracy < 7.17260694 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 4.1 total cpu time spent up to now is 84.9 secs total energy = -1107.06665378 Ry Harris-Foulkes estimate = -1107.29267959 Ry estimated scf accuracy < 0.74163492 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 98.6 secs total energy = -1107.11868333 Ry Harris-Foulkes estimate = -1107.13922698 Ry estimated scf accuracy < 0.08812835 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 3.7 total cpu time spent up to now is 113.1 secs total energy = -1107.12451121 Ry Harris-Foulkes estimate = -1107.12817783 Ry estimated scf accuracy < 0.01342064 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-06, avg # of iterations = 5.2 total cpu time spent up to now is 133.6 secs total energy = -1107.12794036 Ry Harris-Foulkes estimate = -1107.12820085 Ry estimated scf accuracy < 0.00073376 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 4.3 total cpu time spent up to now is 153.8 secs total energy = -1107.12809285 Ry Harris-Foulkes estimate = -1107.12821497 Ry estimated scf accuracy < 0.00044297 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 2.6 total cpu time spent up to now is 168.1 secs total energy = -1107.12807123 Ry Harris-Foulkes estimate = -1107.12812792 Ry estimated scf accuracy < 0.00023084 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 3.3 total cpu time spent up to now is 183.0 secs total energy = -1107.12808893 Ry Harris-Foulkes estimate = -1107.12810079 Ry estimated scf accuracy < 0.00003514 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 4.0 total cpu time spent up to now is 203.3 secs total energy = -1107.12809870 Ry Harris-Foulkes estimate = -1107.12810326 Ry estimated scf accuracy < 0.00000871 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 218.2 secs total energy = -1107.12809954 Ry Harris-Foulkes estimate = -1107.12809987 Ry estimated scf accuracy < 0.00000064 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 4.1 total cpu time spent up to now is 240.1 secs total energy = -1107.12809999 Ry Harris-Foulkes estimate = -1107.12810002 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-11, avg # of iterations = 1.0 total cpu time spent up to now is 252.5 secs total energy = -1107.12809998 Ry Harris-Foulkes estimate = -1107.12809999 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 4.0 total cpu time spent up to now is 270.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14863 PWs) bands (ev): -7.7927 -7.7927 -7.5412 -7.5412 -7.0899 -7.0899 -6.8644 -6.8644 -6.2694 -6.2694 -6.1246 -6.1246 -6.1224 -6.1224 -5.9017 -5.9017 -2.4181 -2.4181 -2.4171 -2.4171 -1.7467 -1.7467 -1.6734 -1.6734 -1.5406 -1.5406 -1.5132 -1.5132 -1.4743 -1.4743 -1.4235 -1.4235 -1.0632 -1.0632 -1.0436 -1.0436 -0.1196 -0.1196 -0.0813 -0.0813 -0.0480 -0.0480 -0.0320 -0.0320 0.1427 0.1427 0.2250 0.2250 0.2731 0.2731 0.3715 0.3715 0.4214 0.4214 0.4290 0.4290 0.8717 0.8717 1.0892 1.0892 1.3276 1.3276 1.5876 1.5876 1.7353 1.7353 2.0291 2.0291 2.1452 2.1452 2.2073 2.2073 2.2739 2.2739 2.5190 2.5190 2.7900 2.7900 2.9010 2.9010 3.0837 3.0837 3.1088 3.1088 3.2220 3.2220 3.3273 3.3273 3.4284 3.4284 3.6501 3.6501 3.7179 3.7179 3.8356 3.8356 3.8869 3.8869 4.0759 4.0759 4.1478 4.1478 4.3379 4.3379 4.7497 4.7497 4.7909 4.7909 4.8511 4.8511 4.8985 4.8985 4.9208 4.9208 4.9843 4.9843 5.0327 5.0327 5.1043 5.1043 5.2204 5.2204 5.3684 5.3684 5.3957 5.3957 5.4246 5.4246 5.4452 5.4452 5.6580 5.6580 5.8238 5.8238 6.0120 6.0120 6.1192 6.1192 6.1751 6.1751 6.4326 6.4326 6.5235 6.5235 7.2433 7.2433 8.3395 8.3395 8.5055 8.5055 8.6304 8.6304 9.1514 9.1514 9.2941 9.2941 9.6808 9.6808 10.3598 10.3598 10.5094 10.5094 10.6686 10.6686 10.7910 10.7910 11.0063 11.0063 11.1537 11.1537 11.6936 11.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2793 ( 14864 PWs) bands (ev): -7.7362 -7.7343 -7.6127 -7.6098 -7.0313 -7.0258 -6.9206 -6.9160 -6.2570 -6.2561 -6.2153 -6.2147 -6.0153 -6.0153 -5.9351 -5.9350 -2.4206 -2.4200 -2.4179 -2.4168 -1.7333 -1.7311 -1.6956 -1.6945 -1.5437 -1.5334 -1.5254 -1.5232 -1.4722 -1.4474 -1.4443 -1.4227 -1.0652 -1.0566 -1.0562 -1.0448 -0.1369 -0.1122 -0.0856 -0.0722 -0.0522 -0.0444 -0.0408 -0.0271 0.1575 0.1590 0.1916 0.2044 0.2622 0.2967 0.3184 0.3556 0.4197 0.4213 0.4355 0.4414 1.0108 1.0276 1.2606 1.3036 1.3797 1.3821 1.4297 1.5007 1.6919 1.7275 1.9223 1.9735 2.2635 2.2686 2.3786 2.4006 2.4739 2.4774 2.5498 2.5595 2.6703 2.7322 2.8051 2.8692 2.9366 2.9895 3.0167 3.0678 3.1609 3.1824 3.2229 3.2807 3.3837 3.4250 3.4282 3.5729 3.6073 3.6609 3.7168 3.7569 3.7919 3.8664 3.8906 3.9265 4.2624 4.2662 4.3369 4.3671 4.7713 4.8082 4.8095 4.8399 4.8568 4.9018 4.9140 4.9491 4.9705 4.9717 4.9989 5.0016 5.0227 5.0699 5.1174 5.1318 5.2066 5.2410 5.2614 5.2796 5.3289 5.3357 5.4477 5.4487 5.5029 5.5060 5.5780 5.5786 5.7026 5.7130 5.8332 5.8520 5.9868 5.9869 6.0721 6.0738 6.2612 6.3072 6.3761 6.4081 7.9171 7.9242 8.5208 8.5476 8.7361 8.7502 8.8068 8.8537 9.4390 9.4601 9.4880 9.6860 9.9856 9.9876 10.2296 10.2539 10.2680 10.3179 10.5398 10.6580 10.7698 10.7801 10.9344 10.9406 11.3389 11.4273 11.4648 11.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3245-0.0000 ( 14811 PWs) bands (ev): -7.7243 -7.7240 -7.5971 -7.5969 -7.0453 -7.0452 -6.9352 -6.9348 -6.2299 -6.2273 -6.1553 -6.1525 -6.0755 -6.0739 -5.9648 -5.9628 -2.4254 -2.4245 -2.4121 -2.4111 -1.7472 -1.7140 -1.7129 -1.6737 -1.5433 -1.5319 -1.5268 -1.5199 -1.4646 -1.4553 -1.4362 -1.4327 -1.0624 -1.0583 -1.0571 -1.0414 -0.1291 -0.1108 -0.1079 -0.0859 -0.0749 -0.0670 -0.0240 -0.0042 0.1511 0.1837 0.1934 0.2214 0.2885 0.3038 0.3453 0.3461 0.4200 0.4233 0.4319 0.4382 0.9424 0.9565 1.0648 1.0974 1.1978 1.2905 1.5190 1.5294 1.7029 1.7063 2.0919 2.1001 2.1488 2.1607 2.2929 2.3029 2.3174 2.4011 2.4021 2.4682 2.4998 2.5002 2.8444 2.9470 3.0323 3.1383 3.1770 3.1802 3.2100 3.2521 3.3071 3.3254 3.5758 3.5868 3.6684 3.6993 3.7502 3.7720 3.7958 3.8687 3.9947 4.0543 4.2467 4.2496 4.2676 4.2808 4.3973 4.4035 4.7661 4.7842 4.7884 4.8021 4.8132 4.8430 4.8795 4.8879 4.9210 4.9418 4.9812 5.0027 5.0274 5.1042 5.1609 5.1950 5.2049 5.2345 5.3604 5.3612 5.4275 5.4468 5.4528 5.4696 5.4946 5.5242 5.6298 5.6998 5.7009 5.7479 5.8375 5.8839 5.9316 5.9762 6.0567 6.0631 6.1162 6.1287 6.2722 6.3363 7.8725 7.8818 8.2318 8.2327 8.4574 8.4802 8.6742 8.6801 9.2841 9.3322 9.5168 9.5281 9.6363 9.8189 9.8602 9.9784 9.9970 10.0566 10.4457 10.4948 10.5678 10.7498 10.8569 10.8869 11.1013 11.2230 11.4269 11.7937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3245 0.2793 ( 14866 PWs) bands (ev): -7.6874 -7.6861 -7.6225 -7.6212 -7.0290 -7.0264 -6.9729 -6.9703 -6.2160 -6.2140 -6.1848 -6.1846 -6.0370 -6.0363 -5.9887 -5.9870 -2.4236 -2.4230 -2.4171 -2.4159 -1.7368 -1.7227 -1.7179 -1.7001 -1.5442 -1.5374 -1.5348 -1.5265 -1.4597 -1.4452 -1.4393 -1.4325 -1.0614 -1.0601 -1.0572 -1.0479 -0.1378 -0.1282 -0.1157 -0.1013 -0.0530 -0.0472 -0.0230 -0.0156 0.1659 0.1741 0.1771 0.2093 0.2890 0.3209 0.3324 0.3499 0.4127 0.4165 0.4310 0.4357 1.1168 1.1404 1.2388 1.2707 1.3161 1.3593 1.4356 1.5221 1.8011 1.8145 1.9709 2.0144 2.1729 2.1910 2.2424 2.2863 2.3284 2.3559 2.3669 2.4185 2.6052 2.6497 2.7710 2.8522 2.9922 3.0705 3.0934 3.1421 3.1985 3.2048 3.2241 3.2773 3.5414 3.5853 3.6101 3.6662 3.7260 3.7433 3.7876 3.7900 3.9201 3.9496 4.0100 4.0482 4.2873 4.3098 4.3559 4.3712 4.7768 4.7880 4.8065 4.8320 4.8410 4.8745 4.8802 4.8987 4.9378 4.9692 4.9996 5.0094 5.0596 5.0927 5.1571 5.1764 5.1953 5.2194 5.2785 5.3143 5.3917 5.4262 5.4650 5.4978 5.5275 5.5340 5.6136 5.6181 5.6414 5.6889 5.7052 5.7095 5.8683 5.8915 5.9687 6.0034 6.1442 6.1867 6.2617 6.3283 8.1880 8.2094 8.4470 8.4620 8.6173 8.6377 8.7805 8.7860 9.5229 9.5936 9.7192 9.7449 9.8622 9.9920 10.2227 10.2434 10.3465 10.3962 10.4657 10.4717 10.5769 10.5973 10.7080 10.7651 11.1495 11.1904 11.4150 11.5011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 14848 PWs) bands (ev): -7.6986 -7.6986 -7.4538 -7.4538 -7.2005 -7.2005 -6.9778 -6.9778 -6.2550 -6.2550 -6.1585 -6.1585 -6.0897 -6.0897 -5.9336 -5.9336 -2.2873 -2.2873 -2.2762 -2.2762 -1.7910 -1.7910 -1.7228 -1.7228 -1.5527 -1.5527 -1.5422 -1.5422 -1.4873 -1.4873 -1.4440 -1.4440 -0.9586 -0.9586 -0.9357 -0.9357 -0.2274 -0.2274 -0.1948 -0.1948 -0.1179 -0.1179 -0.0718 -0.0718 0.0005 0.0005 0.0792 0.0792 0.2713 0.2713 0.3888 0.3888 0.4121 0.4121 0.4318 0.4318 0.9747 0.9747 1.2096 1.2096 1.3134 1.3134 1.4092 1.4092 1.5059 1.5059 1.9704 1.9704 2.1227 2.1227 2.5137 2.5137 2.5891 2.5891 2.6617 2.6617 2.7539 2.7539 2.9751 2.9751 3.0222 3.0222 3.0737 3.0737 3.1824 3.1824 3.2746 3.2746 3.4653 3.4653 3.6869 3.6869 3.7848 3.7848 3.8472 3.8472 3.9112 3.9112 4.1218 4.1218 4.2511 4.2511 4.3312 4.3312 4.7666 4.7666 4.8281 4.8281 4.8872 4.8872 4.9221 4.9221 4.9395 4.9395 4.9991 4.9991 5.0429 5.0429 5.1605 5.1605 5.2384 5.2384 5.3180 5.3180 5.3799 5.3799 5.3982 5.3982 5.5323 5.5323 5.6748 5.6748 5.7418 5.7418 5.7991 5.7991 6.1789 6.1789 6.2053 6.2053 6.3501 6.3501 6.4605 6.4605 7.9235 7.9235 8.1131 8.1131 8.2718 8.2718 8.4654 8.4654 9.1903 9.1903 9.4062 9.4062 9.7352 9.7352 9.8650 9.8650 10.4921 10.4921 10.7076 10.7076 10.7608 10.7608 11.1460 11.1460 11.3215 11.3215 11.5252 11.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2793 ( 14866 PWs) bands (ev): -7.6476 -7.6455 -7.5315 -7.5282 -7.1294 -7.1242 -7.0234 -7.0196 -6.2536 -6.2534 -6.2219 -6.2216 -6.0204 -6.0201 -5.9586 -5.9584 -2.2879 -2.2850 -2.2802 -2.2788 -1.7853 -1.7719 -1.7490 -1.7387 -1.5672 -1.5535 -1.5477 -1.5355 -1.4881 -1.4656 -1.4637 -1.4424 -0.9539 -0.9519 -0.9392 -0.9388 -0.2439 -0.2329 -0.2163 -0.1888 -0.1145 -0.1021 -0.0852 -0.0698 0.0115 0.0282 0.0599 0.0684 0.2660 0.2886 0.3304 0.3393 0.4279 0.4386 0.4419 0.4479 1.1339 1.1586 1.2806 1.2831 1.3543 1.3562 1.4508 1.4588 1.6131 1.6422 1.8406 1.8929 2.2995 2.3492 2.3587 2.3926 2.4511 2.4648 2.7647 2.8132 2.8185 2.8432 2.8653 2.8826 2.9752 3.0228 3.0353 3.0519 3.1309 3.1633 3.2042 3.2149 3.4672 3.4935 3.5812 3.5891 3.6360 3.6862 3.7288 3.7490 3.8285 3.8809 3.9342 4.0079 4.2844 4.3022 4.3862 4.3985 4.7966 4.8125 4.8308 4.8691 4.8788 4.8973 4.9263 4.9477 4.9894 4.9938 5.0031 5.0250 5.0460 5.0811 5.0928 5.1563 5.1854 5.1998 5.3256 5.3460 5.3870 5.4086 5.4265 5.4725 5.5110 5.5189 5.5811 5.5820 5.6433 5.6665 5.6831 5.7031 6.0233 6.0393 6.0575 6.0815 6.2349 6.2496 6.3103 6.3204 8.2912 8.3212 8.4074 8.4166 8.5470 8.5569 8.6188 8.6359 9.5332 9.6303 9.6928 9.7643 9.7838 9.9252 10.1083 10.1682 10.4227 10.4444 10.6403 10.6500 10.8083 10.8251 10.9482 11.0242 11.2423 11.2747 11.4115 11.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3245-0.0000 ( 14840 PWs) bands (ev): -7.6329 -7.6324 -7.5094 -7.5089 -7.1511 -7.1507 -7.0408 -7.0406 -6.2168 -6.2150 -6.1342 -6.1322 -6.1077 -6.1066 -5.9961 -5.9945 -2.2906 -2.2857 -2.2828 -2.2716 -1.7940 -1.7641 -1.7574 -1.7244 -1.5659 -1.5617 -1.5384 -1.5319 -1.4825 -1.4706 -1.4587 -1.4510 -0.9611 -0.9467 -0.9450 -0.9379 -0.2428 -0.2331 -0.2216 -0.2028 -0.1192 -0.0950 -0.0786 -0.0674 0.0163 0.0316 0.0659 0.0664 0.2953 0.3098 0.3637 0.3657 0.4139 0.4162 0.4297 0.4319 0.9395 1.0019 1.1199 1.1511 1.2895 1.3349 1.3398 1.3597 1.6802 1.7040 1.9530 1.9921 2.0489 2.0599 2.3468 2.3623 2.5946 2.6035 2.6514 2.6783 2.7008 2.7543 2.9334 2.9705 3.0111 3.0951 3.1228 3.1515 3.1591 3.2530 3.2660 3.2713 3.5678 3.6392 3.6922 3.7323 3.7569 3.7690 3.8095 3.9025 4.0632 4.1108 4.2720 4.2726 4.3422 4.3491 4.3927 4.4288 4.7950 4.7958 4.8244 4.8345 4.8636 4.8866 4.9099 4.9102 4.9479 4.9764 4.9796 4.9948 5.0849 5.1657 5.1801 5.2053 5.2405 5.2717 5.3805 5.3885 5.4306 5.4601 5.4859 5.4870 5.5355 5.5456 5.6290 5.6472 5.7037 5.7533 5.7841 5.8246 5.9265 5.9467 6.0139 6.0180 6.1028 6.1046 6.2135 6.2475 7.9981 8.0415 8.0589 8.0659 8.3143 8.3423 8.3971 8.4040 9.2956 9.3912 9.4858 9.5740 9.6090 9.7005 9.7163 9.8242 10.2314 10.3018 10.3870 10.4613 10.7987 10.8747 11.0849 11.1555 11.2014 11.2144 11.4402 11.4989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3245 0.2793 ( 14846 PWs) bands (ev): -7.5990 -7.5976 -7.5366 -7.5351 -7.1257 -7.1232 -7.0700 -7.0678 -6.2118 -6.2101 -6.1835 -6.1829 -6.0595 -6.0584 -6.0173 -6.0157 -2.2883 -2.2861 -2.2841 -2.2775 -1.7851 -1.7697 -1.7640 -1.7479 -1.5669 -1.5604 -1.5455 -1.5358 -1.4804 -1.4696 -1.4608 -1.4509 -0.9620 -0.9530 -0.9389 -0.9344 -0.2545 -0.2474 -0.2146 -0.1848 -0.1384 -0.1191 -0.0614 -0.0565 -0.0003 0.0309 0.0645 0.0774 0.2932 0.3218 0.3344 0.3615 0.4114 0.4212 0.4420 0.4483 1.0869 1.1385 1.2199 1.2826 1.3232 1.3620 1.3740 1.4159 1.7849 1.8227 1.9462 1.9549 2.1248 2.1681 2.2660 2.3102 2.5084 2.5722 2.6425 2.6737 2.7637 2.8154 2.8760 2.9088 2.9986 3.0592 3.0771 3.1272 3.1581 3.1908 3.2141 3.2450 3.5056 3.5825 3.6056 3.6491 3.7102 3.7500 3.7635 3.8189 3.9558 4.0395 4.1053 4.1542 4.2993 4.3335 4.3589 4.4180 4.7954 4.8093 4.8239 4.8423 4.8634 4.8853 4.9160 4.9365 4.9569 4.9762 5.0298 5.0460 5.0616 5.1147 5.1589 5.1809 5.2287 5.2374 5.3066 5.3392 5.3952 5.4153 5.4362 5.4737 5.5177 5.5494 5.5712 5.5935 5.6293 5.7027 5.7228 5.7690 5.8957 5.9260 5.9658 5.9907 6.0666 6.0968 6.1647 6.2160 8.1542 8.2018 8.3443 8.3726 8.4526 8.4694 8.5570 8.5784 9.5273 9.5917 9.6815 9.8520 10.0067 10.1009 10.1509 10.2087 10.2767 10.3823 10.6106 10.7277 10.8117 10.8638 10.9782 11.0236 11.1096 11.2100 11.3557 11.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 14792 PWs) bands (ev): -7.4585 -7.4585 -7.4585 -7.4585 -7.2285 -7.2285 -7.2285 -7.2285 -6.2151 -6.2151 -6.2151 -6.2151 -6.0113 -6.0113 -6.0113 -6.0113 -2.0140 -2.0140 -2.0140 -2.0140 -1.9656 -1.9656 -1.9656 -1.9656 -1.5320 -1.5320 -1.5320 -1.5320 -1.4968 -1.4968 -1.4968 -1.4968 -0.6504 -0.6504 -0.6504 -0.6504 -0.5724 -0.5724 -0.5724 -0.5724 -0.1196 -0.1196 -0.1196 -0.1196 -0.0522 -0.0522 -0.0522 -0.0522 0.3447 0.3447 0.3447 0.3447 0.4228 0.4228 0.4228 0.4228 1.0503 1.0503 1.0503 1.0503 1.4243 1.4243 1.4243 1.4243 1.6456 1.6456 1.6456 1.6456 2.4148 2.4148 2.4148 2.4148 2.7618 2.7618 2.7618 2.7618 2.8058 2.8058 2.8058 2.8058 3.0786 3.0786 3.0786 3.0786 3.1512 3.1512 3.1512 3.1512 3.6627 3.6627 3.6627 3.6627 3.8666 3.8666 3.8666 3.8666 4.1317 4.1317 4.1317 4.1317 4.3159 4.3159 4.3159 4.3159 4.8282 4.8282 4.8282 4.8282 4.9204 4.9204 4.9204 4.9204 4.9918 4.9918 4.9918 4.9918 5.0394 5.0394 5.0394 5.0394 5.2402 5.2402 5.2402 5.2402 5.5040 5.5040 5.5040 5.5040 5.6154 5.6154 5.6154 5.6154 5.7160 5.7160 5.7160 5.7160 6.2558 6.2558 6.2558 6.2558 6.3235 6.3235 6.3235 6.3235 8.0159 8.0159 8.0159 8.0159 8.2690 8.2690 8.2690 8.2690 9.3945 9.3945 9.3945 9.3945 9.7139 9.7139 9.7139 9.7139 10.5805 10.5805 10.5805 10.5805 10.9006 10.9006 10.9006 10.9006 11.5690 11.5690 11.5691 11.5691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2793 ( 14870 PWs) bands (ev): -7.4486 -7.4486 -7.4483 -7.4483 -7.2313 -7.2313 -7.2310 -7.2310 -6.2378 -6.2378 -6.2374 -6.2374 -6.0029 -6.0029 -6.0024 -6.0024 -2.0265 -2.0265 -2.0148 -2.0148 -1.9664 -1.9664 -1.9609 -1.9609 -1.5394 -1.5394 -1.5343 -1.5343 -1.5017 -1.5017 -1.4893 -1.4893 -0.6559 -0.6559 -0.6297 -0.6297 -0.5947 -0.5947 -0.5610 -0.5610 -0.1277 -0.1277 -0.1058 -0.1058 -0.0713 -0.0713 -0.0355 -0.0355 0.3140 0.3140 0.3333 0.3333 0.4322 0.4322 0.4397 0.4397 1.1478 1.1478 1.2045 1.2045 1.3952 1.3952 1.4354 1.4354 1.7245 1.7245 1.7821 1.7821 2.4132 2.4132 2.5143 2.5143 2.6631 2.6631 2.7315 2.7315 2.8066 2.8066 2.8458 2.8458 2.9456 2.9456 2.9677 2.9677 3.1034 3.1034 3.1689 3.1689 3.5823 3.5823 3.6227 3.6227 3.7029 3.7029 3.7752 3.7752 4.0168 4.0168 4.1263 4.1263 4.3256 4.3256 4.4723 4.4723 4.8114 4.8114 4.8277 4.8277 4.9093 4.9093 4.9346 4.9346 4.9618 4.9618 5.0177 5.0177 5.0507 5.0507 5.0947 5.0947 5.2438 5.2438 5.3323 5.3323 5.4162 5.4162 5.4964 5.4964 5.5349 5.5349 5.5995 5.5995 5.7141 5.7141 5.7490 5.7490 6.0168 6.0168 6.0343 6.0343 6.1711 6.1711 6.1926 6.1926 8.2074 8.2074 8.2432 8.2432 8.5140 8.5140 8.5500 8.5500 9.6811 9.6811 9.7184 9.7184 10.1237 10.1237 10.1985 10.1985 10.4450 10.4450 10.6810 10.6810 10.9322 10.9322 10.9878 10.9878 11.2085 11.2085 11.3673 11.3673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3245 0.0000 ( 14864 PWs) bands (ev): -7.4002 -7.4002 -7.3994 -7.3994 -7.2847 -7.2847 -7.2841 -7.2841 -6.1704 -6.1704 -6.1694 -6.1694 -6.0693 -6.0693 -6.0680 -6.0680 -2.0098 -2.0098 -2.0049 -2.0049 -1.9783 -1.9783 -1.9768 -1.9768 -1.5352 -1.5352 -1.5169 -1.5169 -1.5138 -1.5138 -1.4959 -1.4959 -0.6467 -0.6467 -0.6245 -0.6245 -0.6083 -0.6083 -0.5797 -0.5797 -0.1134 -0.1134 -0.0902 -0.0902 -0.0620 -0.0620 -0.0595 -0.0595 0.3573 0.3573 0.3684 0.3684 0.4053 0.4053 0.4073 0.4073 1.0528 1.0528 1.1129 1.1129 1.2303 1.2303 1.2958 1.2958 1.7997 1.7997 1.8213 1.8213 2.1408 2.1408 2.1794 2.1794 2.8843 2.8843 2.9240 2.9240 2.9585 2.9585 2.9829 2.9829 3.0438 3.0438 3.0451 3.0451 3.1163 3.1163 3.1997 3.1997 3.6775 3.6775 3.6950 3.6950 3.8453 3.8453 3.8696 3.8696 4.2642 4.2642 4.2677 4.2677 4.3627 4.3627 4.3665 4.3665 4.8421 4.8421 4.8659 4.8659 4.9030 4.9030 4.9181 4.9181 5.0319 5.0319 5.0416 5.0416 5.0918 5.0918 5.1026 5.1026 5.3568 5.3568 5.3836 5.3836 5.5113 5.5113 5.5281 5.5281 5.6283 5.6283 5.6725 5.6725 5.6944 5.6944 5.7377 5.7377 5.9063 5.9063 5.9083 5.9083 6.0474 6.0474 6.0652 6.0652 8.1276 8.1276 8.1770 8.1770 8.2555 8.2555 8.2940 8.2940 9.2195 9.2195 9.3561 9.3561 9.4728 9.4728 9.6002 9.6002 10.5846 10.5846 10.7429 10.7429 10.7927 10.7927 10.8885 10.8885 11.2243 11.2244 11.2347 11.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3245 0.2793 ( 14868 PWs) bands (ev): -7.3931 -7.3931 -7.3923 -7.3923 -7.2837 -7.2837 -7.2831 -7.2831 -6.1865 -6.1865 -6.1852 -6.1852 -6.0688 -6.0688 -6.0672 -6.0672 -2.0245 -2.0245 -2.0113 -2.0113 -1.9773 -1.9773 -1.9666 -1.9666 -1.5369 -1.5369 -1.5287 -1.5287 -1.5076 -1.5076 -1.4956 -1.4956 -0.6520 -0.6520 -0.6323 -0.6323 -0.5963 -0.5963 -0.5695 -0.5695 -0.1446 -0.1446 -0.1099 -0.1099 -0.0455 -0.0455 -0.0276 -0.0276 0.3348 0.3348 0.3695 0.3695 0.4044 0.4044 0.4357 0.4357 1.1267 1.1267 1.1742 1.1742 1.2969 1.2969 1.3410 1.3410 1.8549 1.8549 1.9080 1.9080 2.1946 2.1946 2.2471 2.2471 2.8363 2.8363 2.8645 2.8645 2.9314 2.9314 2.9650 2.9650 3.0180 3.0180 3.0320 3.0320 3.1050 3.1050 3.1754 3.1754 3.6248 3.6248 3.6521 3.6521 3.7396 3.7396 3.7813 3.7813 4.1468 4.1468 4.2208 4.2208 4.3169 4.3169 4.4066 4.4066 4.8036 4.8036 4.8343 4.8343 4.8841 4.8841 4.9243 4.9243 5.0022 5.0022 5.0317 5.0317 5.1081 5.1081 5.1377 5.1377 5.3216 5.3216 5.3694 5.3694 5.4239 5.4239 5.4541 5.4541 5.5684 5.5684 5.6279 5.6279 5.6818 5.6818 5.7130 5.7130 5.8199 5.8199 5.8909 5.8909 5.9469 5.9469 6.0138 6.0138 8.2929 8.2929 8.3341 8.3341 8.4337 8.4337 8.4772 8.4772 9.5721 9.5721 9.6714 9.6714 9.9091 9.9091 10.0444 10.0444 10.6165 10.6165 10.6776 10.6776 10.9483 10.9483 11.0548 11.0548 11.1712 11.1712 11.2553 11.2553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9107 ev ! total energy = -1107.12809999 Ry Harris-Foulkes estimate = -1107.12809999 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -388.95648949 Ry hartree contribution = 317.08530311 Ry xc contribution = -390.20766258 Ry ewald contribution = -645.04925102 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CuHgSI.save init_run : 11.89s CPU 7.33s WALL ( 1 calls) electrons : 356.20s CPU 258.98s WALL ( 1 calls) Called by init_run: wfcinit : 8.60s CPU 5.32s WALL ( 1 calls) potinit : 0.44s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 264.59s CPU 210.05s WALL ( 15 calls) sum_band : 73.82s CPU 38.97s WALL ( 15 calls) v_of_rho : 0.94s CPU 0.50s WALL ( 15 calls) v_h : 0.06s CPU 0.04s WALL ( 15 calls) v_xc : 0.88s CPU 0.46s WALL ( 15 calls) newd : 16.24s CPU 8.96s WALL ( 15 calls) mix_rho : 0.82s CPU 0.42s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.44s WALL ( 372 calls) cegterg : 251.60s CPU 203.25s WALL ( 180 calls) Called by sum_band: sum_band:bec : 11.85s CPU 6.00s WALL ( 180 calls) addusdens : 9.81s CPU 5.59s WALL ( 15 calls) Called by *egterg: h_psi : 160.55s CPU 114.02s WALL ( 839 calls) s_psi : 20.15s CPU 17.46s WALL ( 839 calls) g_psi : 0.14s CPU 0.14s WALL ( 647 calls) cdiaghg : 52.15s CPU 51.95s WALL ( 815 calls) cegterg:over : 8.87s CPU 8.83s WALL ( 647 calls) cegterg:upda : 6.19s CPU 6.11s WALL ( 647 calls) cegterg:last : 2.19s CPU 2.17s WALL ( 180 calls) cdiaghg:chol : 2.19s CPU 2.27s WALL ( 815 calls) cdiaghg:inve : 1.76s CPU 1.74s WALL ( 815 calls) cdiaghg:para : 4.02s CPU 4.07s WALL ( 1630 calls) Called by h_psi: h_psi:vloc : 122.59s CPU 85.07s WALL ( 839 calls) h_psi:vnl : 37.65s CPU 28.72s WALL ( 839 calls) add_vuspsi : 19.32s CPU 15.01s WALL ( 839 calls) General routines calbec : 30.13s CPU 19.73s WALL ( 1019 calls) fft : 4.34s CPU 2.24s WALL ( 459 calls) ffts : 0.28s CPU 0.15s WALL ( 120 calls) fftw : 152.06s CPU 99.40s WALL ( 397028 calls) interpolate : 0.87s CPU 0.45s WALL ( 120 calls) Parallel routines fft_scatter : 107.61s CPU 73.80s WALL ( 397607 calls) PWSCF : 6m19.42s CPU 4m39.70s WALL This run was terminated on: 5:12:34 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=