Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 6:15 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 26 7 2382 1268 185 Max 41 27 8 2389 1305 192 Sum 2931 1931 535 171727 92545 13563 bravais-lattice index = 14 lattice parameter (alat) = 10.2348 a.u. unit-cell volume = 2194.4880 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 10.234756 celldm(2)= 1.259786 celldm(3)= 1.624815 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 1.259786 0.000000 ) a(3) = ( 0.000000 0.000000 1.624815 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.793786 -0.000000 ) b(3) = ( 0.000000 0.000000 0.615455 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6298929 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8124077 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 ) ( -0.6298929 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8124077 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6298929 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8124077 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6298929 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8124077 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2051515), wk = 0.0333333 k( 3) = ( 0.0000000 0.1984464 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1984464 0.2051515), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3968929 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3968929 0.2051515), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2051515), wk = 0.0666667 k( 9) = ( 0.2000000 0.1984464 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1984464 0.2051515), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3968929 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3968929 0.2051515), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2051515), wk = 0.0666667 k( 15) = ( 0.4000000 0.1984464 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1984464 0.2051515), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3968929 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3968929 0.2051515), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 171727 G-vectors FFT dimensions: ( 60, 72, 90) Smooth grid: 92545 G-vectors FFT dimensions: ( 45, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 332, 76) NL pseudopotentials 0.75 Mb ( 166, 296) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2387) G-vector shells 0.01 Mb ( 1214) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 332, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.69 Mb ( 296, 2, 76) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.92235, renormalised to 64.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 61.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 14.1 secs total energy = -294.66094330 Ry Harris-Foulkes estimate = -295.30301795 Ry estimated scf accuracy < 1.21496107 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 2.3 total cpu time spent up to now is 19.3 secs total energy = -294.84362612 Ry Harris-Foulkes estimate = -294.87190631 Ry estimated scf accuracy < 0.05410068 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-05, avg # of iterations = 6.6 total cpu time spent up to now is 27.3 secs total energy = -294.85819386 Ry Harris-Foulkes estimate = -294.85918110 Ry estimated scf accuracy < 0.00300583 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-06, avg # of iterations = 6.7 total cpu time spent up to now is 35.2 secs total energy = -294.85889031 Ry Harris-Foulkes estimate = -294.85898508 Ry estimated scf accuracy < 0.00025750 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 3.0 total cpu time spent up to now is 41.2 secs total energy = -294.85896794 Ry Harris-Foulkes estimate = -294.85896897 Ry estimated scf accuracy < 0.00002645 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-08, avg # of iterations = 2.6 total cpu time spent up to now is 46.4 secs total energy = -294.85897450 Ry Harris-Foulkes estimate = -294.85897372 Ry estimated scf accuracy < 0.00000075 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.1 total cpu time spent up to now is 52.6 secs total energy = -294.85897483 Ry Harris-Foulkes estimate = -294.85897477 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-11, avg # of iterations = 3.1 total cpu time spent up to now is 58.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11551 PWs) bands (ev): -27.6892 -27.6892 -27.6857 -27.6857 -27.6826 -27.6826 -27.6819 -27.6819 -11.3965 -11.3965 -11.3940 -11.3940 -11.3850 -11.3850 -11.3443 -11.3443 -11.1513 -11.1513 -11.1398 -11.1398 -11.1288 -11.1288 -11.1217 -11.1217 -11.1142 -11.1142 -11.0874 -11.0874 -11.0669 -11.0669 -11.0668 -11.0668 -6.8935 -6.8935 -6.4383 -6.4383 -6.2292 -6.2292 -5.9724 -5.9724 -2.3490 -2.3490 -2.1437 -2.1437 -1.4844 -1.4844 -1.3328 -1.3328 -1.3162 -1.3162 -1.2759 -1.2759 -0.8155 -0.8155 -0.7804 -0.7804 0.9963 0.9963 1.7976 1.7976 2.2092 2.2092 2.4217 2.4217 4.8244 4.8244 5.0416 5.0416 5.5660 5.5660 5.7640 5.7640 5.8824 5.8824 6.1366 6.1366 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 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 0.2052 ( 11508 PWs) bands (ev): -27.6884 -27.6884 -27.6867 -27.6867 -27.6824 -27.6824 -27.6820 -27.6820 -11.3963 -11.3963 -11.3930 -11.3930 -11.3743 -11.3743 -11.3533 -11.3533 -11.1498 -11.1498 -11.1394 -11.1394 -11.1225 -11.1225 -11.1209 -11.1209 -11.1117 -11.1117 -11.0996 -11.0996 -11.0686 -11.0686 -11.0683 -11.0683 -6.7910 -6.7910 -6.5653 -6.5653 -6.1693 -6.1693 -6.0409 -6.0409 -2.1164 -2.1164 -1.9551 -1.9551 -1.6849 -1.6849 -1.5514 -1.5514 -1.3059 -1.3059 -1.2857 -1.2857 -0.8072 -0.8072 -0.7897 -0.7897 1.1568 1.1568 1.5462 1.5462 2.2497 2.2497 2.3547 2.3547 5.0072 5.0072 5.3593 5.3593 5.4572 5.4572 5.5045 5.5045 5.6195 5.6195 6.3940 6.3942 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 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 0.1984-0.0000 ( 11550 PWs) bands (ev): -27.6883 -27.6883 -27.6851 -27.6851 -27.6838 -27.6838 -27.6823 -27.6823 -11.3977 -11.3977 -11.3885 -11.3885 -11.3836 -11.3836 -11.3515 -11.3515 -11.1502 -11.1502 -11.1422 -11.1422 -11.1275 -11.1275 -11.1139 -11.1139 -11.1072 -11.1072 -11.0907 -11.0907 -11.0799 -11.0799 -11.0729 -11.0729 -6.8094 -6.8094 -6.4670 -6.4670 -6.2216 -6.2216 -6.0196 -6.0196 -2.3182 -2.3182 -2.1701 -2.1701 -1.4376 -1.4376 -1.3333 -1.3333 -1.2591 -1.2591 -1.2229 -1.2229 -0.8922 -0.8922 -0.8606 -0.8606 1.0633 1.0633 1.7027 1.7027 2.0196 2.0196 2.2814 2.2814 5.0926 5.0926 5.2206 5.2206 5.5718 5.5718 5.8357 5.8357 5.9085 5.9085 6.3631 6.3631 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 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 0.1984 0.2052 ( 11541 PWs) bands (ev): -27.6876 -27.6876 -27.6860 -27.6860 -27.6833 -27.6833 -27.6826 -27.6826 -11.3942 -11.3942 -11.3880 -11.3880 -11.3771 -11.3771 -11.3594 -11.3594 -11.1470 -11.1470 -11.1368 -11.1368 -11.1283 -11.1283 -11.1153 -11.1153 -11.1066 -11.1066 -11.1014 -11.1014 -11.0784 -11.0784 -11.0742 -11.0742 -6.7194 -6.7194 -6.5374 -6.5374 -6.2035 -6.2035 -6.0904 -6.0904 -2.0893 -2.0893 -1.9718 -1.9718 -1.6496 -1.6496 -1.5559 -1.5559 -1.2499 -1.2499 -1.2318 -1.2318 -0.8847 -0.8847 -0.8688 -0.8688 1.2179 1.2179 1.5670 1.5670 1.9971 1.9971 2.1777 2.1777 5.2565 5.2565 5.4460 5.4460 5.6275 5.6275 5.6816 5.6816 5.8358 5.8358 6.2420 6.2420 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 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 = 0.0000-0.3969 0.0000 ( 11520 PWs) bands (ev): -27.6861 -27.6861 -27.6861 -27.6861 -27.6836 -27.6836 -27.6836 -27.6836 -11.3930 -11.3930 -11.3930 -11.3930 -11.3683 -11.3683 -11.3683 -11.3683 -11.1475 -11.1475 -11.1475 -11.1475 -11.1120 -11.1120 -11.1120 -11.1120 -11.0978 -11.0978 -11.0978 -11.0978 -11.0887 -11.0887 -11.0887 -11.0887 -6.6190 -6.6190 -6.6190 -6.6190 -6.1322 -6.1322 -6.1322 -6.1322 -2.2406 -2.2406 -2.2406 -2.2406 -1.3626 -1.3626 -1.3626 -1.3626 -1.1438 -1.1438 -1.1438 -1.1438 -0.9965 -0.9965 -0.9965 -0.9965 1.3173 1.3173 1.3173 1.3173 2.0517 2.0517 2.0517 2.0517 5.3916 5.3916 5.3916 5.3916 5.6397 5.6397 5.6397 5.6397 6.6494 6.6494 6.6494 6.6494 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 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 = 0.0000-0.3969 0.2052 ( 11580 PWs) bands (ev): -27.6857 -27.6857 -27.6857 -27.6857 -27.6840 -27.6840 -27.6840 -27.6840 -11.3871 -11.3871 -11.3871 -11.3871 -11.3732 -11.3732 -11.3732 -11.3732 -11.1405 -11.1405 -11.1405 -11.1405 -11.1217 -11.1217 -11.1217 -11.1217 -11.0971 -11.0971 -11.0971 -11.0971 -11.0883 -11.0883 -11.0883 -11.0883 -6.5752 -6.5752 -6.5752 -6.5752 -6.1924 -6.1924 -6.1924 -6.1924 -2.0243 -2.0243 -2.0243 -2.0243 -1.5874 -1.5874 -1.5874 -1.5874 -1.1426 -1.1426 -1.1426 -1.1426 -0.9979 -0.9979 -0.9979 -0.9979 1.4358 1.4358 1.4358 1.4358 1.8792 1.8792 1.8792 1.8792 5.6574 5.6574 5.6574 5.6574 5.6933 5.6933 5.6933 5.6933 6.4707 6.4707 6.4707 6.4707 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 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 = 0.2000-0.0000-0.0000 ( 11534 PWs) bands (ev): -27.6885 -27.6885 -27.6853 -27.6853 -27.6832 -27.6832 -27.6821 -27.6821 -11.3961 -11.3961 -11.3926 -11.3926 -11.3833 -11.3833 -11.3516 -11.3516 -11.1503 -11.1503 -11.1429 -11.1429 -11.1290 -11.1290 -11.1161 -11.1161 -11.1118 -11.1118 -11.0960 -11.0960 -11.0744 -11.0744 -11.0713 -11.0713 -6.7970 -6.7970 -6.4039 -6.4039 -6.2501 -6.2501 -6.0274 -6.0274 -2.3125 -2.3125 -2.1422 -2.1422 -1.5472 -1.5472 -1.4558 -1.4558 -1.2912 -1.2912 -1.1631 -1.1631 -0.9815 -0.9815 -0.9006 -0.9006 1.0815 1.0815 1.8075 1.8075 1.9746 1.9746 2.3421 2.3421 5.2417 5.2417 5.2896 5.2896 5.3790 5.3790 5.9526 5.9526 6.0898 6.0898 6.4338 6.4339 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 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 = 0.2000-0.0000 0.2052 ( 11564 PWs) bands (ev): -27.6878 -27.6878 -27.6862 -27.6862 -27.6829 -27.6829 -27.6824 -27.6824 -11.3964 -11.3964 -11.3892 -11.3892 -11.3763 -11.3763 -11.3589 -11.3589 -11.1484 -11.1484 -11.1401 -11.1401 -11.1251 -11.1251 -11.1192 -11.1192 -11.1086 -11.1086 -11.1045 -11.1045 -11.0787 -11.0787 -11.0711 -11.0711 -6.7081 -6.7081 -6.5130 -6.5130 -6.1980 -6.1980 -6.0867 -6.0867 -2.0941 -2.0941 -1.9582 -1.9582 -1.6907 -1.6907 -1.6036 -1.6036 -1.3047 -1.3047 -1.2769 -1.2769 -0.9594 -0.9594 -0.9204 -0.9204 1.2232 1.2232 1.5732 1.5732 2.0557 2.0557 2.2399 2.2399 5.2371 5.2371 5.3146 5.3146 5.7962 5.7962 5.9372 5.9372 5.9469 5.9469 6.6958 6.6959 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 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 = 0.2000 0.1984-0.0000 ( 11553 PWs) bands (ev): -27.6878 -27.6878 -27.6848 -27.6848 -27.6841 -27.6841 -27.6825 -27.6825 -11.3956 -11.3956 -11.3900 -11.3900 -11.3835 -11.3835 -11.3589 -11.3589 -11.1518 -11.1518 -11.1425 -11.1425 -11.1328 -11.1328 -11.1093 -11.1093 -11.1061 -11.1061 -11.1024 -11.1024 -11.0771 -11.0771 -11.0736 -11.0736 -6.7234 -6.7234 -6.4306 -6.4306 -6.2347 -6.2347 -6.0631 -6.0631 -2.2958 -2.2958 -2.1884 -2.1884 -1.4972 -1.4972 -1.4846 -1.4846 -1.1948 -1.1948 -1.1894 -1.1894 -1.0499 -1.0499 -0.9374 -0.9374 1.1860 1.1860 1.7520 1.7520 1.9093 1.9093 2.2029 2.2029 5.1945 5.1945 5.4613 5.4613 5.5800 5.5800 5.8509 5.8509 6.4016 6.4017 6.6632 6.6633 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 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 = 0.2000 0.1984 0.2052 ( 11570 PWs) bands (ev): -27.6871 -27.6871 -27.6857 -27.6857 -27.6836 -27.6836 -27.6829 -27.6829 -11.3940 -11.3940 -11.3874 -11.3874 -11.3790 -11.3790 -11.3650 -11.3650 -11.1485 -11.1485 -11.1408 -11.1408 -11.1301 -11.1301 -11.1161 -11.1161 -11.1081 -11.1081 -11.1004 -11.1004 -11.0801 -11.0801 -11.0752 -11.0752 -6.6456 -6.6456 -6.4890 -6.4890 -6.2206 -6.2206 -6.1235 -6.1235 -2.0837 -2.0837 -1.9976 -1.9976 -1.6785 -1.6785 -1.6207 -1.6207 -1.2523 -1.2523 -1.2279 -1.2279 -1.0255 -1.0255 -0.9722 -0.9722 1.3106 1.3106 1.6046 1.6046 1.9438 1.9438 2.1122 2.1122 5.2581 5.2581 5.3654 5.3654 5.7799 5.7799 6.1046 6.1046 6.2804 6.2804 6.4640 6.4640 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 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 = 0.2000-0.3969 0.0000 ( 11556 PWs) bands (ev): -27.6860 -27.6860 -27.6860 -27.6860 -27.6836 -27.6836 -27.6836 -27.6836 -11.3931 -11.3931 -11.3910 -11.3910 -11.3752 -11.3752 -11.3732 -11.3732 -11.1543 -11.1543 -11.1409 -11.1409 -11.1311 -11.1311 -11.1184 -11.1184 -11.0998 -11.0998 -11.0945 -11.0945 -11.0825 -11.0825 -11.0779 -11.0779 -6.5599 -6.5599 -6.5593 -6.5593 -6.1532 -6.1532 -6.1530 -6.1530 -2.2534 -2.2534 -2.2529 -2.2529 -1.4706 -1.4706 -1.4664 -1.4664 -1.1936 -1.1936 -1.1881 -1.1881 -1.0267 -1.0267 -1.0254 -1.0254 1.4631 1.4631 1.4640 1.4640 1.9792 1.9792 1.9800 1.9800 5.5002 5.5002 5.5040 5.5040 5.6927 5.6927 5.6972 5.6972 6.6201 6.6201 6.6240 6.6241 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 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 = 0.2000-0.3969 0.2052 ( 11556 PWs) bands (ev): -27.6855 -27.6855 -27.6855 -27.6855 -27.6841 -27.6841 -27.6841 -27.6841 -11.3887 -11.3887 -11.3868 -11.3868 -11.3781 -11.3781 -11.3763 -11.3763 -11.1489 -11.1489 -11.1397 -11.1397 -11.1323 -11.1323 -11.1233 -11.1233 -11.0983 -11.0983 -11.0953 -11.0953 -11.0837 -11.0837 -11.0809 -11.0809 -6.5218 -6.5218 -6.5215 -6.5215 -6.2043 -6.2043 -6.2042 -6.2042 -2.0514 -2.0514 -2.0514 -2.0514 -1.6523 -1.6523 -1.6505 -1.6505 -1.1796 -1.1796 -1.1765 -1.1765 -1.0726 -1.0726 -1.0711 -1.0711 1.5313 1.5313 1.5319 1.5319 1.8860 1.8860 1.8866 1.8866 5.4817 5.4817 5.4824 5.4824 5.8130 5.8130 5.8137 5.8137 6.8176 6.8177 6.8192 6.8192 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 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 = 0.4000-0.0000-0.0000 ( 11572 PWs) bands (ev): -27.6868 -27.6868 -27.6847 -27.6847 -27.6842 -27.6842 -27.6830 -27.6830 -11.3935 -11.3935 -11.3901 -11.3901 -11.3797 -11.3797 -11.3678 -11.3678 -11.1456 -11.1456 -11.1435 -11.1435 -11.1312 -11.1312 -11.1192 -11.1192 -11.1033 -11.1033 -11.1023 -11.1023 -11.0859 -11.0859 -11.0831 -11.0831 -6.5698 -6.5698 -6.3544 -6.3544 -6.3043 -6.3043 -6.1608 -6.1608 -2.2320 -2.2320 -2.1635 -2.1635 -1.6751 -1.6751 -1.5344 -1.5344 -1.2071 -1.2071 -1.1879 -1.1879 -1.1506 -1.1506 -1.0675 -1.0675 1.2890 1.2890 1.5845 1.5845 1.8760 1.8760 2.0895 2.0895 5.5203 5.5203 5.6321 5.6321 6.3570 6.3570 6.3651 6.3651 6.3842 6.3842 6.4454 6.4454 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 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 = 0.4000-0.0000 0.2052 ( 11563 PWs) bands (ev): -27.6861 -27.6861 -27.6849 -27.6849 -27.6843 -27.6843 -27.6834 -27.6834 -11.3920 -11.3920 -11.3844 -11.3844 -11.3804 -11.3804 -11.3712 -11.3712 -11.1429 -11.1429 -11.1379 -11.1379 -11.1313 -11.1313 -11.1215 -11.1215 -11.1105 -11.1105 -11.0997 -11.0997 -11.0922 -11.0922 -11.0819 -11.0819 -6.5091 -6.5091 -6.3771 -6.3771 -6.3096 -6.3096 -6.2130 -6.2130 -2.0415 -2.0415 -1.9822 -1.9822 -1.7305 -1.7305 -1.6469 -1.6469 -1.2731 -1.2731 -1.2594 -1.2594 -1.1991 -1.1991 -1.1250 -1.1250 1.4006 1.4006 1.6835 1.6835 1.6888 1.6888 1.9361 1.9361 5.6544 5.6544 6.1325 6.1325 6.2198 6.2198 6.5401 6.5401 6.5878 6.5878 6.9080 6.9080 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 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 = 0.4000 0.1984-0.0000 ( 11564 PWs) bands (ev): -27.6865 -27.6865 -27.6850 -27.6850 -27.6841 -27.6841 -27.6832 -27.6832 -11.3932 -11.3932 -11.3901 -11.3901 -11.3830 -11.3830 -11.3740 -11.3740 -11.1517 -11.1517 -11.1439 -11.1439 -11.1344 -11.1344 -11.1265 -11.1265 -11.1020 -11.1020 -11.0979 -11.0979 -11.0816 -11.0816 -11.0738 -11.0738 -6.5265 -6.5265 -6.3786 -6.3786 -6.2673 -6.2673 -6.1707 -6.1707 -2.2683 -2.2683 -2.2414 -2.2414 -1.6159 -1.6159 -1.5537 -1.5537 -1.3231 -1.3231 -1.2815 -1.2815 -1.0520 -1.0520 -0.9836 -0.9836 1.4191 1.4191 1.6570 1.6570 1.8471 1.8471 2.0052 2.0052 5.5805 5.5805 5.6600 5.6600 5.9494 5.9494 6.1340 6.1340 6.3658 6.3658 6.8203 6.8204 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 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 = 0.4000 0.1984 0.2052 ( 11581 PWs) bands (ev): -27.6859 -27.6859 -27.6848 -27.6848 -27.6845 -27.6845 -27.6836 -27.6836 -11.3918 -11.3918 -11.3859 -11.3859 -11.3832 -11.3832 -11.3764 -11.3764 -11.1490 -11.1490 -11.1426 -11.1426 -11.1342 -11.1342 -11.1297 -11.1297 -11.1010 -11.1010 -11.0952 -11.0952 -11.0865 -11.0865 -11.0771 -11.0771 -6.4727 -6.4727 -6.3721 -6.3721 -6.2963 -6.2963 -6.2211 -6.2211 -2.0822 -2.0822 -2.0579 -2.0579 -1.7259 -1.7259 -1.7037 -1.7037 -1.3005 -1.3005 -1.2560 -1.2560 -1.1534 -1.1534 -1.0894 -1.0894 1.5041 1.5041 1.7091 1.7091 1.7411 1.7411 1.9107 1.9107 5.5805 5.5805 5.7139 5.7139 6.1252 6.1252 6.4060 6.4060 6.6552 6.6552 6.8263 6.8264 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 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 = 0.4000-0.3969-0.0000 ( 11566 PWs) bands (ev): -27.6857 -27.6857 -27.6857 -27.6857 -27.6836 -27.6836 -27.6836 -27.6836 -11.3921 -11.3921 -11.3892 -11.3892 -11.3855 -11.3855 -11.3827 -11.3827 -11.1537 -11.1537 -11.1458 -11.1458 -11.1384 -11.1384 -11.1331 -11.1331 -11.0994 -11.0994 -11.0945 -11.0945 -11.0733 -11.0733 -11.0710 -11.0710 -6.4404 -6.4404 -6.4398 -6.4398 -6.2084 -6.2084 -6.2081 -6.2081 -2.3072 -2.3072 -2.3069 -2.3069 -1.5644 -1.5644 -1.5620 -1.5620 -1.3752 -1.3752 -1.3728 -1.3728 -0.9638 -0.9638 -0.9637 -0.9637 1.6695 1.6695 1.6704 1.6704 1.8293 1.8293 1.8300 1.8300 5.7944 5.7944 5.7951 5.7951 5.9627 5.9627 5.9639 5.9639 6.5374 6.5375 6.5388 6.5388 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 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 = 0.4000-0.3969 0.2052 ( 11584 PWs) bands (ev): -27.6852 -27.6852 -27.6852 -27.6852 -27.6841 -27.6841 -27.6841 -27.6841 -11.3899 -11.3899 -11.3873 -11.3873 -11.3859 -11.3859 -11.3833 -11.3833 -11.1515 -11.1515 -11.1476 -11.1476 -11.1379 -11.1379 -11.1352 -11.1352 -11.0946 -11.0946 -11.0911 -11.0911 -11.0785 -11.0785 -11.0763 -11.0763 -6.4042 -6.4042 -6.4038 -6.4038 -6.2537 -6.2537 -6.2535 -6.2535 -2.1216 -2.1216 -2.1215 -2.1215 -1.7462 -1.7462 -1.7453 -1.7453 -1.2874 -1.2874 -1.2864 -1.2864 -1.0839 -1.0839 -1.0836 -1.0836 1.6822 1.6822 1.6827 1.6827 1.8193 1.8193 1.8197 1.8197 5.6750 5.6750 5.6754 5.6754 5.9459 5.9459 5.9466 5.9466 6.7811 6.7811 6.7814 6.7815 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 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 3.6866 ev ! total energy = -294.85897485 Ry Harris-Foulkes estimate = -294.85897484 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -108.78253265 Ry hartree contribution = 69.82465651 Ry xc contribution = -78.50900320 Ry ewald contribution = -177.39209551 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KSiH3.save init_run : 2.63s CPU 2.73s WALL ( 1 calls) electrons : 50.06s CPU 53.70s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.28s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 42.56s CPU 43.08s WALL ( 8 calls) sum_band : 6.34s CPU 6.41s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.07s WALL ( 9 calls) newd : 1.10s CPU 1.13s WALL ( 9 calls) mix_rho : 0.05s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.15s WALL ( 306 calls) cegterg : 40.67s CPU 41.15s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.33s WALL ( 144 calls) addusdens : 0.55s CPU 0.55s WALL ( 8 calls) Called by *egterg: h_psi : 24.39s CPU 24.83s WALL ( 719 calls) s_psi : 2.34s CPU 2.39s WALL ( 719 calls) g_psi : 0.05s CPU 0.04s WALL ( 557 calls) cdiaghg : 11.85s CPU 11.86s WALL ( 701 calls) cegterg:over : 1.58s CPU 1.61s WALL ( 557 calls) cegterg:upda : 1.06s CPU 1.10s WALL ( 557 calls) cegterg:last : 0.36s CPU 0.37s WALL ( 144 calls) cdiaghg:chol : 0.47s CPU 0.50s WALL ( 701 calls) cdiaghg:inve : 0.38s CPU 0.34s WALL ( 701 calls) cdiaghg:para : 0.68s CPU 0.72s WALL ( 1402 calls) Called by h_psi: h_psi:vloc : 19.74s CPU 20.21s WALL ( 719 calls) h_psi:vnl : 4.57s CPU 4.55s WALL ( 719 calls) add_vuspsi : 2.43s CPU 2.41s WALL ( 719 calls) General routines calbec : 2.85s CPU 2.84s WALL ( 863 calls) fft : 0.18s CPU 0.17s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 22.08s CPU 22.54s WALL ( 148636 calls) interpolate : 0.07s CPU 0.07s WALL ( 68 calls) Parallel routines fft_scatter : 14.70s CPU 15.24s WALL ( 148967 calls) PWSCF : 0m58.03s CPU 1m 3.48s WALL This run was terminated on: 23: 7:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=