Program PWSCF v.5.1.1 starts on 20Dec2015 at 5:35:49 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 14 4 4863 1464 230 Max 32 15 5 4886 1493 251 Sum 1507 673 199 233879 70969 11395 bravais-lattice index = 14 lattice parameter (alat) = 7.2433 a.u. unit-cell volume = 1630.5336 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.243320 celldm(2)= 1.000000 celldm(3)= 4.954344 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.954344 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.201843 ) PseudoPot. # 1 for Hg read from file: /home/autes/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. # 2 for O read from file: /home/autes/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 Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6514480 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6514480 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6514480 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6514480 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0672810), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0672810), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0672810), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0672810), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0672810), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0672810), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0672810), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0672810), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0672810), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0672810), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 233879 G-vectors FFT dimensions: ( 48, 48, 240) Smooth grid: 70969 G-vectors FFT dimensions: ( 32, 32, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 388, 122) NL pseudopotentials 0.85 Mb ( 194, 288) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 4882) G-vector shells 0.02 Mb ( 2179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 388, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 1.07 Mb ( 288, 2, 122) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 101.97696, renormalised to 102.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 50.7 secs per-process dynamical memory: 62.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 total cpu time spent up to now is 91.8 secs total energy = -703.37010255 Ry Harris-Foulkes estimate = -705.82019763 Ry estimated scf accuracy < 5.40425681 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.30E-03, avg # of iterations = 3.0 total cpu time spent up to now is 121.2 secs total energy = -704.60657120 Ry Harris-Foulkes estimate = -704.67114478 Ry estimated scf accuracy < 0.24609909 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 7.6 total cpu time spent up to now is 190.8 secs total energy = -704.68243600 Ry Harris-Foulkes estimate = -704.69810301 Ry estimated scf accuracy < 0.07071017 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-05, avg # of iterations = 2.4 total cpu time spent up to now is 213.6 secs total energy = -704.68496300 Ry Harris-Foulkes estimate = -704.68553156 Ry estimated scf accuracy < 0.01215163 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 6.5 total cpu time spent up to now is 264.0 secs total energy = -704.68804222 Ry Harris-Foulkes estimate = -704.68907691 Ry estimated scf accuracy < 0.00476367 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-06, avg # of iterations = 1.4 total cpu time spent up to now is 288.6 secs total energy = -704.68718412 Ry Harris-Foulkes estimate = -704.68821262 Ry estimated scf accuracy < 0.00258420 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 6.4 total cpu time spent up to now is 337.2 secs total energy = -704.68829634 Ry Harris-Foulkes estimate = -704.68843725 Ry estimated scf accuracy < 0.00083722 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.21E-07, avg # of iterations = 1.6 total cpu time spent up to now is 358.2 secs total energy = -704.68809711 Ry Harris-Foulkes estimate = -704.68832374 Ry estimated scf accuracy < 0.00051237 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-07, avg # of iterations = 3.6 total cpu time spent up to now is 391.1 secs total energy = -704.68824546 Ry Harris-Foulkes estimate = -704.68824332 Ry estimated scf accuracy < 0.00001597 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 4.6 total cpu time spent up to now is 440.0 secs total energy = -704.68826426 Ry Harris-Foulkes estimate = -704.68826584 Ry estimated scf accuracy < 0.00000589 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 1.5 total cpu time spent up to now is 458.1 secs total energy = -704.68826388 Ry Harris-Foulkes estimate = -704.68826506 Ry estimated scf accuracy < 0.00000253 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 4.0 total cpu time spent up to now is 491.2 secs total energy = -704.68826492 Ry Harris-Foulkes estimate = -704.68826496 Ry estimated scf accuracy < 0.00000119 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 1.6 total cpu time spent up to now is 508.9 secs total energy = -704.68826453 Ry Harris-Foulkes estimate = -704.68826495 Ry estimated scf accuracy < 0.00000093 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.15E-10, avg # of iterations = 3.5 total cpu time spent up to now is 539.8 secs total energy = -704.68826478 Ry Harris-Foulkes estimate = -704.68826484 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 2.5 total cpu time spent up to now is 561.2 secs total energy = -704.68826480 Ry Harris-Foulkes estimate = -704.68826480 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.6 total cpu time spent up to now is 596.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8833 PWs) bands (ev): -26.0656 -26.0656 -26.0654 -26.0654 -26.0654 -26.0654 -11.1115 -11.1115 -11.1101 -11.1101 -10.8311 -10.8311 -10.6725 -10.6725 -10.3066 -10.3066 -10.3030 -10.3030 -8.5976 -8.5976 -8.5890 -8.5890 -8.5487 -8.5487 -7.5833 -7.5833 -7.5824 -7.5824 -7.5787 -7.5787 -7.3609 -7.3609 -7.3568 -7.3568 -7.2514 -7.2514 -1.4134 -1.4134 -1.2792 -1.2792 -1.2779 -1.2779 -0.9272 -0.9272 -0.9221 -0.9221 -0.9213 -0.9213 0.0189 0.0189 0.1680 0.1680 0.1710 0.1710 0.6325 0.6325 0.6636 0.6636 0.6680 0.6680 0.9609 0.9609 0.9616 0.9616 0.9617 0.9617 1.3781 1.3781 1.5091 1.5091 1.5094 1.5094 3.3055 3.3055 3.3058 3.3058 3.9558 3.9558 4.3652 4.3652 4.3903 4.3903 4.4210 4.4210 4.5264 4.5264 5.0161 5.0161 5.0892 5.0892 5.1253 5.1253 5.1901 5.1901 5.7311 5.7311 5.7746 5.7746 5.8810 5.8810 5.9120 5.9120 8.5114 8.5114 9.3846 9.3846 9.3846 9.3846 11.0777 11.0777 11.0781 11.0781 12.3387 12.3387 13.3364 13.3364 13.4096 13.4096 13.4195 13.4195 13.5442 13.5442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0673 ( 8826 PWs) bands (ev): -26.0656 -26.0656 -26.0655 -26.0655 -26.0654 -26.0654 -11.1540 -11.1535 -11.0299 -11.0276 -10.9188 -10.9159 -10.5754 -10.5711 -10.4301 -10.4256 -10.2344 -10.2330 -8.6103 -8.6069 -8.5767 -8.5671 -8.5581 -8.5519 -7.5840 -7.5838 -7.5819 -7.5803 -7.5801 -7.5784 -7.3917 -7.3898 -7.3125 -7.3084 -7.2693 -7.2669 -1.3922 -1.3914 -1.3387 -1.3373 -1.2411 -1.2405 -0.9266 -0.9260 -0.9246 -0.9237 -0.9202 -0.9199 0.0391 0.0410 0.0958 0.0989 0.2203 0.2216 0.6362 0.6391 0.6484 0.6531 0.6749 0.6766 0.9610 0.9611 0.9613 0.9614 0.9619 0.9619 1.3935 1.3938 1.4394 1.4399 1.5714 1.5715 3.0922 3.0923 3.6099 3.6102 3.8620 3.8620 4.2916 4.3115 4.3416 4.3585 4.5148 4.5714 4.6114 4.6768 4.7854 4.8265 4.8578 4.9139 5.2876 5.3500 5.4085 5.4715 5.5362 5.5918 5.6665 5.7236 5.8581 5.8685 5.9958 6.0079 8.6354 8.6356 8.9599 8.9601 9.7806 9.7807 10.6609 10.6612 11.5794 11.5798 12.0721 12.0726 13.3898 13.3926 13.4077 13.4162 13.4207 13.4356 13.6483 13.6510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 8828 PWs) bands (ev): -26.0516 -26.0516 -26.0516 -26.0516 -26.0506 -26.0506 -11.1006 -11.0888 -11.0583 -11.0453 -10.9508 -10.9442 -10.6038 -10.6021 -10.4594 -10.4537 -10.4134 -10.4042 -8.6543 -8.6491 -8.6465 -8.5363 -8.4978 -8.4599 -7.6476 -7.6368 -7.6353 -7.5798 -7.5575 -7.5155 -7.4439 -7.4262 -7.4015 -7.3660 -7.3031 -7.2860 -1.3611 -1.3593 -1.2812 -1.2797 -1.2680 -1.2663 -0.9177 -0.9174 -0.9155 -0.9153 -0.9139 -0.9136 0.0456 0.0483 0.1423 0.1441 0.1608 0.1624 0.6137 0.6142 0.6281 0.6294 0.6373 0.6388 0.9885 0.9888 0.9895 0.9898 0.9912 0.9912 1.7178 1.7188 1.7826 1.7840 1.8040 1.8049 3.3476 3.3483 3.4092 3.4102 3.8735 3.8761 4.3666 4.3722 4.4886 4.5098 4.5308 4.5490 4.6766 4.6851 4.6966 4.7091 4.9485 4.9579 5.2499 5.2667 5.3754 5.3829 5.4778 5.4938 5.5626 5.5896 5.7262 5.7456 5.8705 5.8775 8.8570 8.8581 9.3631 9.3641 9.4211 9.4219 11.5020 11.5028 11.5699 11.5712 12.3771 12.3773 12.8673 12.8818 13.0542 13.0615 13.1120 13.1418 13.1687 13.1822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.0673 ( 8842 PWs) bands (ev): -26.0516 -26.0516 -26.0516 -26.0516 -26.0506 -26.0506 -11.1088 -11.1058 -11.0190 -11.0090 -10.9834 -10.9730 -10.5814 -10.5646 -10.5067 -10.4936 -10.3944 -10.3848 -8.6546 -8.6494 -8.6462 -8.5327 -8.5031 -8.4579 -7.6474 -7.6380 -7.6344 -7.5784 -7.5598 -7.5116 -7.4517 -7.4218 -7.4116 -7.3461 -7.3112 -7.2873 -1.3437 -1.3417 -1.3197 -1.3173 -1.2476 -1.2456 -0.9175 -0.9171 -0.9161 -0.9153 -0.9140 -0.9135 0.0647 0.0677 0.0936 0.0969 0.1892 0.1923 0.6167 0.6192 0.6211 0.6257 0.6383 0.6401 0.9887 0.9890 0.9892 0.9894 0.9913 0.9914 1.7316 1.7332 1.7478 1.7491 1.8268 1.8275 3.2389 3.2396 3.6086 3.6092 3.7657 3.7684 4.3431 4.3491 4.4923 4.4977 4.5545 4.5709 4.7241 4.7441 4.7497 4.7710 4.8235 4.8512 5.2758 5.3075 5.3797 5.4434 5.4860 5.4939 5.5671 5.6060 5.6337 5.6387 5.9139 5.9192 8.9515 8.9527 9.1217 9.1225 9.5844 9.5855 11.2587 11.2591 11.9752 11.9763 12.2196 12.2203 12.8591 12.8727 13.0026 13.0149 13.1173 13.1293 13.2753 13.2947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 8858 PWs) bands (ev): -26.0236 -26.0236 -26.0236 -26.0236 -26.0206 -26.0206 -11.2000 -11.1862 -11.1729 -11.1668 -10.9065 -10.8962 -10.7706 -10.7643 -10.4390 -10.4251 -10.3924 -10.3759 -8.7321 -8.7209 -8.7040 -8.6034 -8.5606 -8.5066 -7.7886 -7.7675 -7.7538 -7.6922 -7.6714 -7.5944 -7.4327 -7.4309 -7.4094 -7.3615 -7.2672 -7.2496 -1.3097 -1.3089 -1.2706 -1.2671 -1.2419 -1.2390 -0.9172 -0.9167 -0.9100 -0.9089 -0.9077 -0.9066 0.0666 0.0684 0.1197 0.1223 0.1671 0.1703 0.5441 0.5452 0.5657 0.5691 0.5747 0.5782 1.0584 1.0588 1.0609 1.0614 1.0640 1.0642 2.5654 2.5671 2.5935 2.5955 2.6381 2.6398 3.4708 3.4713 3.6972 3.7033 3.7965 3.8046 4.0831 4.0842 4.3989 4.4042 4.4769 4.4786 4.5806 4.6050 4.6970 4.7224 4.8301 4.8436 5.1605 5.1653 5.3891 5.3982 5.4784 5.4994 5.5441 5.5624 5.6278 5.6447 5.8460 5.8544 9.0499 9.0524 9.1383 9.1449 9.2097 9.2134 11.1420 11.1461 11.4441 11.4449 11.6053 11.6061 12.1492 12.1536 12.2827 12.2865 12.4870 12.4881 12.8698 12.8822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.0673 ( 8869 PWs) bands (ev): -26.0236 -26.0236 -26.0236 -26.0236 -26.0206 -26.0206 -11.2260 -11.2210 -11.1082 -11.0988 -10.9950 -10.9816 -10.6655 -10.6527 -10.5428 -10.5361 -10.3386 -10.3293 -8.7332 -8.7232 -8.7012 -8.6010 -8.5636 -8.5055 -7.7886 -7.7674 -7.7538 -7.6887 -7.6753 -7.5916 -7.4652 -7.4474 -7.3659 -7.3330 -7.2750 -7.2675 -1.3095 -1.3084 -1.2716 -1.2703 -1.2395 -1.2378 -0.9153 -0.9146 -0.9136 -0.9125 -0.9058 -0.9052 0.0683 0.0700 0.1186 0.1214 0.1665 0.1698 0.5484 0.5491 0.5584 0.5621 0.5778 0.5807 1.0586 1.0589 1.0608 1.0612 1.0639 1.0641 2.5682 2.5706 2.5842 2.5853 2.6467 2.6471 3.5300 3.5361 3.5930 3.5986 3.7985 3.7999 4.1785 4.1805 4.3969 4.4042 4.4607 4.4627 4.5607 4.5707 4.6011 4.6170 4.9406 4.9443 5.2322 5.2376 5.3021 5.3328 5.3827 5.4145 5.5904 5.6049 5.7025 5.7134 5.8132 5.8162 9.0724 9.0771 9.0959 9.1026 9.2297 9.2318 11.1452 11.1505 11.4433 11.4466 11.5992 11.6012 12.1541 12.1593 12.2659 12.2706 12.4774 12.4782 12.8661 12.8739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8898 PWs) bands (ev): -26.0096 -26.0096 -26.0095 -26.0095 -26.0054 -26.0054 -11.3018 -11.3018 -11.2549 -11.2549 -10.9058 -10.9058 -10.8085 -10.8085 -10.3513 -10.3513 -10.2875 -10.2875 -8.7377 -8.7377 -8.7090 -8.7090 -8.6705 -8.6705 -7.7997 -7.7997 -7.7855 -7.7855 -7.7726 -7.7726 -7.4098 -7.4098 -7.3628 -7.3628 -7.2013 -7.2013 -1.3273 -1.3273 -1.2385 -1.2385 -1.2242 -1.2242 -0.9245 -0.9245 -0.9102 -0.9102 -0.9090 -0.9090 0.0293 0.0293 0.1564 0.1564 0.1870 0.1870 0.5008 0.5008 0.5378 0.5378 0.5447 0.5447 1.1028 1.1028 1.1083 1.1083 1.1109 1.1109 3.2673 3.2673 3.2707 3.2707 3.3539 3.3539 3.5765 3.5765 3.5810 3.5810 3.9276 3.9276 3.9430 3.9430 4.0103 4.0103 4.3990 4.3990 4.4831 4.4831 4.5837 4.5837 4.9388 4.9388 4.9437 4.9437 5.3797 5.3797 5.5514 5.5514 5.5773 5.5773 5.7082 5.7082 5.8136 5.8136 8.7888 8.7888 8.7918 8.7918 8.9213 8.9213 10.5475 10.5475 10.5983 10.5983 10.7260 10.7260 12.0065 12.0065 12.2621 12.2621 12.3203 12.3203 13.4825 13.4825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0673 ( 8870 PWs) bands (ev): -26.0095 -26.0095 -26.0095 -26.0095 -26.0054 -26.0054 -11.3297 -11.3289 -11.1930 -11.1898 -11.0227 -11.0179 -10.6718 -10.6634 -10.4820 -10.4733 -10.2243 -10.2215 -8.7479 -8.7413 -8.7061 -8.6868 -8.6831 -8.6702 -7.8005 -7.7996 -7.7864 -7.7838 -7.7733 -7.7711 -7.4470 -7.4436 -7.3057 -7.2990 -7.2285 -7.2247 -1.3127 -1.3114 -1.2752 -1.2732 -1.2040 -1.2033 -0.9225 -0.9220 -0.9166 -0.9159 -0.9052 -0.9050 0.0495 0.0509 0.1031 0.1055 0.2178 0.2188 0.5061 0.5073 0.5212 0.5231 0.5544 0.5551 1.1037 1.1038 1.1061 1.1063 1.1121 1.1122 3.2602 3.2617 3.2717 3.2733 3.3577 3.3585 3.4535 3.4549 3.7674 3.7685 3.8989 3.9046 3.9367 3.9433 4.0598 4.0614 4.2443 4.2473 4.4534 4.4546 4.6369 4.6427 4.8725 4.8770 5.1102 5.1126 5.3729 5.3792 5.4554 5.4650 5.5820 5.6126 5.6803 5.7011 5.8406 5.8431 8.7599 8.7606 8.8398 8.8412 8.9006 8.9012 10.5573 10.5592 10.5823 10.5845 10.7305 10.7308 12.0056 12.0056 12.2658 12.2659 12.3178 12.3178 13.5222 13.5390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 8854 PWs) bands (ev): -26.0312 -26.0312 -26.0292 -26.0292 -26.0291 -26.0291 -11.1316 -11.1189 -11.0905 -11.0786 -10.9930 -10.9756 -10.6424 -10.6267 -10.5409 -10.5371 -10.4592 -10.4419 -8.7297 -8.6988 -8.6940 -8.5378 -8.4956 -8.4902 -7.7217 -7.7165 -7.7021 -7.6330 -7.5922 -7.5887 -7.4553 -7.4397 -7.4134 -7.3801 -7.3203 -7.3121 -1.2997 -1.2959 -1.2735 -1.2718 -1.2642 -1.2619 -0.9102 -0.9100 -0.9081 -0.9080 -0.9054 -0.9046 0.0861 0.0922 0.1236 0.1268 0.1374 0.1397 0.5804 0.5804 0.5851 0.5862 0.5941 0.5941 1.0258 1.0260 1.0282 1.0285 1.0290 1.0294 2.3263 2.3288 2.3483 2.3517 2.3575 2.3587 3.5255 3.5266 3.5464 3.5466 3.8068 3.8113 4.2258 4.2272 4.4409 4.4416 4.5061 4.5129 4.6622 4.6757 4.7237 4.7247 4.8554 4.8638 5.2671 5.2732 5.3173 5.3194 5.4136 5.4143 5.5901 5.5941 5.6801 5.6867 5.7278 5.7355 9.1848 9.1848 9.2525 9.2552 9.2649 9.2683 11.9358 11.9390 12.1442 12.1837 12.1934 12.2216 12.3465 12.3664 12.3855 12.4127 12.4557 12.4626 12.8685 12.8696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.0673 ( 8881 PWs) bands (ev): -26.0312 -26.0312 -26.0292 -26.0292 -26.0291 -26.0291 -11.1341 -11.1278 -11.0776 -11.0687 -10.9974 -10.9863 -10.6355 -10.6115 -10.5610 -10.5418 -10.4599 -10.4351 -8.7299 -8.6983 -8.6945 -8.5310 -8.5118 -8.4809 -7.7214 -7.7176 -7.7005 -7.6368 -7.5949 -7.5796 -7.4607 -7.4437 -7.4199 -7.3566 -7.3298 -7.3137 -1.2954 -1.2916 -1.2838 -1.2800 -1.2601 -1.2562 -0.9109 -0.9103 -0.9076 -0.9068 -0.9058 -0.9050 0.0927 0.0978 0.1094 0.1138 0.1433 0.1486 0.5790 0.5803 0.5861 0.5895 0.5918 0.5938 1.0258 1.0259 1.0282 1.0285 1.0289 1.0293 2.3278 2.3293 2.3449 2.3477 2.3591 2.3627 3.4908 3.4945 3.6192 3.6240 3.7339 3.7382 4.3144 4.3171 4.4271 4.4402 4.4779 4.4919 4.6439 4.6494 4.7269 4.7440 4.8043 4.8139 5.2807 5.2840 5.3514 5.3669 5.4551 5.4728 5.5359 5.5446 5.6272 5.6517 5.7555 5.7643 9.1922 9.1931 9.2440 9.2470 9.2648 9.2699 11.9698 11.9758 12.0595 12.0792 12.1571 12.1739 12.3932 12.4175 12.4658 12.4785 12.5029 12.5214 12.7634 12.7793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 8897 PWs) bands (ev): -26.0096 -26.0096 -26.0085 -26.0085 -26.0065 -26.0065 -11.2420 -11.2303 -11.1853 -11.1722 -10.9381 -10.9216 -10.7861 -10.7768 -10.5031 -10.4887 -10.3973 -10.3772 -8.7839 -8.7507 -8.7356 -8.6223 -8.5784 -8.5387 -7.8199 -7.8038 -7.7923 -7.6943 -7.6806 -7.6651 -7.4745 -7.4532 -7.4135 -7.3798 -7.2718 -7.2621 -1.2971 -1.2966 -1.2474 -1.2450 -1.2378 -1.2359 -0.9098 -0.9093 -0.9024 -0.9015 -0.8985 -0.8980 0.0701 0.0709 0.1419 0.1442 0.1599 0.1623 0.5278 0.5287 0.5491 0.5509 0.5579 0.5593 1.0727 1.0731 1.0743 1.0749 1.0762 1.0765 3.1641 3.1715 3.1796 3.1839 3.2367 3.2386 3.6449 3.6489 3.7142 3.7158 3.8597 3.8674 3.9629 3.9687 4.2263 4.2303 4.4266 4.4294 4.4805 4.4897 4.6119 4.6272 4.6830 4.6948 5.1167 5.1190 5.3904 5.4010 5.4931 5.4973 5.5231 5.5285 5.6926 5.7100 5.7382 5.7532 9.1028 9.1120 9.1616 9.1716 9.1872 9.1888 10.7677 10.7741 10.8442 10.8490 10.9700 10.9729 11.7658 11.7698 12.0878 12.0912 12.1857 12.1893 12.7662 12.7706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.0673 ( 8887 PWs) bands (ev): -26.0096 -26.0096 -26.0085 -26.0085 -26.0065 -26.0065 -11.2578 -11.2532 -11.1297 -11.1196 -11.0192 -11.0033 -10.6778 -10.6519 -10.6051 -10.5887 -10.3644 -10.3475 -8.7847 -8.7516 -8.7345 -8.6180 -8.5845 -8.5366 -7.8199 -7.8040 -7.7918 -7.6979 -7.6794 -7.6587 -7.4931 -7.4758 -7.3909 -7.3363 -7.2917 -7.2714 -1.2878 -1.2859 -1.2698 -1.2677 -1.2246 -1.2239 -0.9082 -0.9069 -0.9062 -0.9046 -0.8971 -0.8966 0.0837 0.0861 0.1095 0.1125 0.1781 0.1793 0.5320 0.5346 0.5386 0.5429 0.5619 0.5636 1.0728 1.0733 1.0740 1.0746 1.0763 1.0766 3.1612 3.1652 3.1895 3.1920 3.2348 3.2375 3.5981 3.6040 3.7482 3.7562 3.8546 3.8641 4.0155 4.0197 4.2231 4.2317 4.3367 4.3472 4.4998 4.5082 4.5961 4.6038 4.7213 4.7251 5.1929 5.1984 5.2831 5.2917 5.5082 5.5124 5.5635 5.5721 5.6904 5.6930 5.7379 5.7423 9.1083 9.1150 9.1511 9.1543 9.1942 9.2008 10.7559 10.7616 10.8916 10.8946 10.9332 10.9362 11.7992 11.8059 11.9832 11.9857 12.2987 12.3000 12.6924 12.6961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 8958 PWs) bands (ev): -26.0010 -26.0010 -26.0010 -26.0010 -26.0010 -26.0010 -11.1901 -11.1492 -11.1492 -11.1477 -11.0094 -11.0094 -10.7336 -10.7336 -10.5633 -10.5633 -10.5295 -10.5203 -8.7717 -8.7565 -8.7565 -8.5911 -8.5376 -8.5376 -7.7944 -7.7856 -7.7856 -7.7006 -7.7006 -7.6868 -7.4908 -7.4908 -7.4379 -7.3912 -7.3187 -7.3187 -1.2634 -1.2634 -1.2512 -1.2470 -1.2470 -1.2448 -0.8957 -0.8941 -0.8941 -0.8926 -0.8905 -0.8905 0.1169 0.1169 0.1341 0.1341 0.1343 0.1421 0.5407 0.5445 0.5449 0.5449 0.5533 0.5533 1.0655 1.0657 1.0668 1.0668 1.0669 1.0669 3.5426 3.5459 3.5459 3.5537 3.5537 3.5570 3.8041 3.8041 3.8101 3.8240 3.8460 3.8460 4.1218 4.1218 4.1745 4.1798 4.1820 4.1820 4.4285 4.4295 4.4295 4.4452 4.5019 4.5019 5.2464 5.2464 5.2638 5.2638 5.2752 5.2790 5.6888 5.7024 5.7035 5.7035 5.7169 5.7169 9.7664 9.7664 9.7717 9.7720 9.7863 9.7863 10.3009 10.3009 10.3026 10.3049 10.3056 10.3056 10.9791 10.9791 10.9826 10.9912 11.0065 11.0065 13.3793 13.3934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.0673 ( 8892 PWs) bands (ev): -26.0010 -26.0010 -26.0010 -26.0010 -26.0010 -26.0010 -11.1965 -11.1863 -11.1155 -11.0904 -11.0558 -11.0274 -10.7215 -10.6720 -10.6354 -10.5898 -10.5112 -10.4965 -8.7695 -8.7637 -8.7515 -8.5819 -8.5601 -8.5241 -7.7941 -7.7917 -7.7772 -7.7217 -7.6832 -7.6831 -7.5006 -7.4724 -7.4657 -7.3587 -7.3275 -7.3255 -1.2614 -1.2606 -1.2558 -1.2542 -1.2423 -1.2423 -0.8955 -0.8951 -0.8932 -0.8922 -0.8913 -0.8903 0.1189 0.1205 0.1260 0.1284 0.1411 0.1435 0.5407 0.5421 0.5471 0.5483 0.5512 0.5525 1.0657 1.0659 1.0662 1.0664 1.0672 1.0673 3.5430 3.5441 3.5474 3.5544 3.5546 3.5562 3.7979 3.8071 3.8080 3.8301 3.8399 3.8473 4.1339 4.1346 4.1553 4.1675 4.1801 4.1928 4.4238 4.4307 4.4635 4.4685 4.4728 4.4753 5.2323 5.2373 5.2617 5.2718 5.2819 5.2978 5.6857 5.6957 5.7019 5.7079 5.7162 5.7197 9.7632 9.7658 9.7726 9.7779 9.7826 9.7884 10.2946 10.2981 10.3019 10.3046 10.3071 10.3073 10.9744 10.9787 10.9965 10.9983 11.0040 11.0084 13.2347 13.2387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0673 ( 8842 PWs) bands (ev): -26.0516 -26.0516 -26.0516 -26.0516 -26.0506 -26.0506 -11.1052 -11.1007 -11.0361 -11.0300 -10.9637 -10.9586 -10.5942 -10.5832 -10.4857 -10.4738 -10.4041 -10.3895 -8.6545 -8.6498 -8.6460 -8.5328 -8.5028 -8.4581 -7.6473 -7.6385 -7.6341 -7.5719 -7.5688 -7.5093 -7.4473 -7.4207 -7.4147 -7.3527 -7.3074 -7.2865 -1.3518 -1.3501 -1.3075 -1.3057 -1.2514 -1.2491 -0.9178 -0.9170 -0.9160 -0.9148 -0.9143 -0.9137 0.0564 0.0590 0.1078 0.1110 0.1834 0.1869 0.6141 0.6172 0.6253 0.6305 0.6358 0.6379 0.9885 0.9887 0.9896 0.9899 0.9911 0.9912 1.7238 1.7243 1.7631 1.7643 1.8186 1.8198 3.2663 3.2673 3.5510 3.5526 3.7967 3.7984 4.3820 4.3945 4.4331 4.4451 4.5136 4.5227 4.7121 4.7216 4.7643 4.7792 5.0022 5.0126 5.1803 5.2139 5.3600 5.3734 5.3883 5.4367 5.6365 5.6418 5.7207 5.7560 5.8652 5.8810 8.9247 8.9253 9.1706 9.1712 9.5583 9.5595 11.2843 11.2849 11.8816 11.8817 12.3064 12.3074 12.8761 12.8876 13.0236 13.0418 13.1442 13.1532 13.2168 13.2279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0673 ( 8869 PWs) bands (ev): -26.0236 -26.0236 -26.0236 -26.0236 -26.0206 -26.0206 -11.2235 -11.2176 -11.1165 -11.1158 -10.9724 -10.9690 -10.6935 -10.6810 -10.5176 -10.5039 -10.3493 -10.3359 -8.7352 -8.7161 -8.7062 -8.6006 -8.5643 -8.5052 -7.7886 -7.7678 -7.7533 -7.6928 -7.6689 -7.5912 -7.4654 -7.4568 -7.3659 -7.3154 -7.2882 -7.2652 -1.2988 -1.2967 -1.2880 -1.2869 -1.2339 -1.2327 -0.9169 -0.9162 -0.9111 -0.9109 -0.9062 -0.9059 0.0806 0.0846 0.0971 0.0988 0.1759 0.1774 0.5472 0.5494 0.5587 0.5595 0.5804 0.5817 1.0590 1.0593 1.0601 1.0604 1.0643 1.0644 2.5633 2.5644 2.5948 2.5975 2.6409 2.6430 3.4648 3.4661 3.6549 3.6568 3.8381 3.8410 4.1746 4.1806 4.3163 4.3239 4.4622 4.4669 4.5815 4.5941 4.6470 4.6581 4.9058 4.9081 5.2060 5.2075 5.3184 5.3309 5.4858 5.4922 5.5528 5.5796 5.6704 5.6812 5.8229 5.8262 9.0413 9.0424 9.1467 9.1496 9.2129 9.2148 11.2325 11.2494 11.2789 11.2920 11.6619 11.6622 12.1490 12.1529 12.3021 12.3054 12.4575 12.4587 12.8107 12.8207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.4811-0.0673 ( 8887 PWs) bands (ev): -26.0096 -26.0096 -26.0085 -26.0085 -26.0065 -26.0065 -11.2499 -11.2444 -11.1579 -11.1525 -10.9727 -10.9622 -10.7423 -10.7319 -10.5403 -10.5199 -10.3846 -10.3601 -8.7843 -8.7512 -8.7350 -8.6182 -8.5845 -8.5365 -7.8199 -7.8037 -7.7925 -7.6938 -7.6856 -7.6551 -7.4865 -7.4772 -7.3990 -7.3443 -7.2845 -7.2688 -1.2908 -1.2903 -1.2641 -1.2626 -1.2263 -1.2256 -0.9096 -0.9092 -0.9027 -0.9021 -0.8983 -0.8978 0.0792 0.0799 0.1181 0.1198 0.1757 0.1767 0.5298 0.5310 0.5455 0.5464 0.5601 0.5606 1.0727 1.0731 1.0744 1.0749 1.0761 1.0765 3.1635 3.1673 3.1905 3.1952 3.2247 3.2300 3.5971 3.6001 3.7797 3.7982 3.8453 3.8737 4.0113 4.0244 4.1214 4.1232 4.4236 4.4315 4.4705 4.4743 4.6594 4.6629 4.7167 4.7228 5.0905 5.0911 5.3302 5.3342 5.5465 5.5595 5.5872 5.5999 5.6507 5.6587 5.7280 5.7359 9.1052 9.1155 9.1513 9.1620 9.1929 9.1972 10.7717 10.7777 10.8508 10.8528 10.9579 10.9602 11.8150 11.8235 11.9343 11.9384 12.4248 12.4264 12.5426 12.5443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4640 ev ! total energy = -704.68826482 Ry Harris-Foulkes estimate = -704.68826481 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -195.53889444 Ry hartree contribution = 161.98369287 Ry xc contribution = -196.12398714 Ry ewald contribution = -475.00907611 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file SrHgO2.save init_run : 12.31s CPU 22.75s WALL ( 1 calls) electrons : 536.16s CPU 546.57s WALL ( 1 calls) Called by init_run: wfcinit : 6.97s CPU 7.60s WALL ( 1 calls) potinit : 0.66s CPU 1.94s WALL ( 1 calls) Called by electrons: c_bands : 471.12s CPU 477.76s WALL ( 16 calls) sum_band : 45.84s CPU 46.77s WALL ( 16 calls) v_of_rho : 0.57s CPU 1.11s WALL ( 17 calls) v_h : 0.08s CPU 0.09s WALL ( 17 calls) v_xc : 0.48s CPU 0.92s WALL ( 17 calls) newd : 18.83s CPU 19.12s WALL ( 17 calls) mix_rho : 0.63s CPU 1.71s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.60s WALL ( 561 calls) cegterg : 459.78s CPU 466.32s WALL ( 272 calls) Called by sum_band: sum_band:bec : 4.91s CPU 5.03s WALL ( 272 calls) addusdens : 7.47s CPU 7.60s WALL ( 16 calls) Called by *egterg: h_psi : 158.36s CPU 160.28s WALL ( 1361 calls) s_psi : 26.08s CPU 26.11s WALL ( 1361 calls) g_psi : 0.35s CPU 0.34s WALL ( 1072 calls) cdiaghg : 199.38s CPU 200.48s WALL ( 1344 calls) cegterg:over : 36.17s CPU 36.01s WALL ( 1072 calls) cegterg:upda : 12.26s CPU 12.32s WALL ( 1072 calls) cegterg:last : 5.64s CPU 5.65s WALL ( 275 calls) Called by h_psi: h_psi:vloc : 106.57s CPU 107.67s WALL ( 1361 calls) h_psi:vnl : 51.41s CPU 52.12s WALL ( 1361 calls) add_vuspsi : 20.75s CPU 21.45s WALL ( 1361 calls) General routines calbec : 41.05s CPU 41.06s WALL ( 1633 calls) fft : 1.17s CPU 2.24s WALL ( 511 calls) ffts : 0.05s CPU 0.13s WALL ( 132 calls) fftw : 116.22s CPU 116.68s WALL ( 431012 calls) interpolate : 0.45s CPU 0.59s WALL ( 132 calls) Parallel routines fft_scatter : 89.87s CPU 88.84s WALL ( 431655 calls) PWSCF : 9m21.91s CPU 10m11.57s WALL This run was terminated on: 5:46: 0 20Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=