Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:52:32 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 114 73 19 9190 4743 653 Max 115 74 20 9198 4774 660 Sum 8215 5295 1411 661983 342775 47221 bravais-lattice index = 14 lattice parameter (alat) = 12.2617 a.u. unit-cell volume = 2427.4375 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 639.0000 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)= 12.261676 celldm(2)= 1.073945 celldm(3)= 1.226073 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 1.073945 0.000000 ) a(3) = ( 0.000000 0.000000 1.226073 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.931146 -0.000000 ) b(3) = ( 0.000000 0.000000 0.815612 ) 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 1.00) Sn 14.00 118.71000 Sn( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 14 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 0.2718706), wk = 0.0555556 k( 3) = ( 0.0000000 0.3103821 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3103821 0.2718706), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2718706), wk = 0.1111111 k( 7) = ( 0.2500000 0.3103821 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3103821 0.2718706), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2718706), wk = 0.0555556 k( 11) = ( -0.5000000 0.3103821 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3103821 0.2718706), wk = 0.1111111 k( 13) = ( -0.2500000 0.3103821 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3103821 -0.2718706), 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 = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 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 k( 13) = ( -0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 Dense grid: 661983 G-vectors FFT dimensions: ( 100, 108, 125) Smooth grid: 342775 G-vectors FFT dimensions: ( 80, 90, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.45 Mb ( 1200, 134) NL pseudopotentials 4.25 Mb ( 600, 464) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9198) G-vector shells 0.04 Mb ( 4599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.81 Mb ( 1200, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.90 Mb ( 464, 2, 134) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 111.97139, renormalised to 112.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 14.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 56.3 secs total energy = -754.08822473 Ry Harris-Foulkes estimate = -754.77974745 Ry estimated scf accuracy < 1.03036955 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-04, avg # of iterations = 4.3 total cpu time spent up to now is 82.9 secs total energy = -754.27149791 Ry Harris-Foulkes estimate = -754.75614557 Ry estimated scf accuracy < 0.93678986 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 105.4 secs total energy = -754.49210354 Ry Harris-Foulkes estimate = -754.51401269 Ry estimated scf accuracy < 0.04591064 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-05, avg # of iterations = 3.9 total cpu time spent up to now is 130.6 secs total energy = -754.50449876 Ry Harris-Foulkes estimate = -754.50669731 Ry estimated scf accuracy < 0.00511707 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-06, avg # of iterations = 6.8 total cpu time spent up to now is 163.1 secs total energy = -754.50584099 Ry Harris-Foulkes estimate = -754.50620484 Ry estimated scf accuracy < 0.00081648 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-07, avg # of iterations = 2.3 total cpu time spent up to now is 185.8 secs total energy = -754.50603844 Ry Harris-Foulkes estimate = -754.50604528 Ry estimated scf accuracy < 0.00002815 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 213.0 secs total energy = -754.50605170 Ry Harris-Foulkes estimate = -754.50605351 Ry estimated scf accuracy < 0.00000545 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 237.8 secs total energy = -754.50605315 Ry Harris-Foulkes estimate = -754.50605304 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 267.0 secs total energy = -754.50605322 Ry Harris-Foulkes estimate = -754.50605323 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 291.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 42825 PWs) bands (ev): -39.9837 -39.9837 -39.9834 -39.9834 -39.9834 -39.9834 -39.9831 -39.9831 -17.4682 -17.4682 -17.4681 -17.4681 -17.4614 -17.4614 -17.4613 -17.4613 -16.4808 -16.4808 -16.4807 -16.4807 -16.4180 -16.4180 -16.4179 -16.4179 -16.4086 -16.4086 -16.4084 -16.4084 -8.4635 -8.4635 -8.1265 -8.1265 -7.3116 -7.3116 -7.2772 -7.2772 -7.2663 -7.2663 -7.1857 -7.1857 -7.1360 -7.1360 -7.1258 -7.1258 -3.5025 -3.5025 -3.4585 -3.4585 -3.4411 -3.4411 -3.4219 -3.4219 -2.8975 -2.8975 -2.8296 -2.8296 -2.7930 -2.7930 -2.7763 -2.7763 -2.7657 -2.7657 -2.7540 -2.7540 -2.0890 -2.0890 -1.7627 -1.7627 0.0589 0.0589 0.4592 0.4592 0.7694 0.7694 0.8644 0.8644 1.1570 1.1570 1.3648 1.3648 1.5388 1.5388 1.6446 1.6446 2.3612 2.3612 2.3708 2.3708 2.4617 2.4617 2.5263 2.5263 2.5890 2.5890 2.8737 2.8737 2.9867 2.9867 3.0060 3.0060 3.3645 3.3645 3.4223 3.4223 3.6616 3.6616 3.8379 3.8379 3.9138 3.9138 3.9504 3.9504 6.0481 6.0481 6.7112 6.7112 8.1261 8.1261 8.4738 8.4738 8.6425 8.6425 8.7396 8.7396 8.8542 8.8542 9.1362 9.1362 9.6407 9.6407 9.9322 9.9322 10.3017 10.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2719 ( 42826 PWs) bands (ev): -39.9836 -39.9836 -39.9835 -39.9835 -39.9833 -39.9833 -39.9831 -39.9831 -17.4682 -17.4682 -17.4681 -17.4681 -17.4614 -17.4614 -17.4613 -17.4613 -16.4808 -16.4808 -16.4807 -16.4807 -16.4180 -16.4180 -16.4179 -16.4179 -16.4085 -16.4085 -16.4084 -16.4083 -8.3779 -8.3779 -8.2052 -8.2051 -7.3267 -7.3235 -7.2624 -7.2575 -7.2196 -7.2186 -7.1981 -7.1942 -7.1885 -7.1833 -7.1517 -7.1464 -3.5354 -3.5311 -3.4990 -3.4949 -3.4415 -3.4276 -3.4241 -3.4221 -2.9450 -2.9118 -2.9043 -2.8784 -2.8012 -2.7888 -2.7872 -2.7849 -2.7664 -2.7525 -2.7501 -2.7450 -1.8378 -1.8216 -1.7047 -1.7028 0.3856 0.3986 0.4818 0.5147 0.6104 0.6501 0.9190 0.9364 1.2373 1.3073 1.3286 1.3602 1.4228 1.4413 1.6000 1.6186 2.2477 2.2489 2.2784 2.2834 2.3700 2.3803 2.4085 2.4149 2.6730 2.6853 2.7914 2.8065 3.0116 3.0162 3.0525 3.0546 3.2566 3.2575 3.3336 3.3366 3.4637 3.4656 3.5029 3.5221 3.7386 3.7443 3.8081 3.8224 6.7949 6.8043 7.1800 7.1842 8.1501 8.2039 8.2605 8.2639 8.6291 8.6483 8.7005 8.7245 9.1691 9.2022 9.3337 9.3380 9.7686 9.8536 10.0619 10.0621 10.2470 10.3192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3104-0.0000 ( 42892 PWs) bands (ev): -39.9837 -39.9837 -39.9834 -39.9834 -39.9834 -39.9834 -39.9831 -39.9831 -17.4682 -17.4682 -17.4681 -17.4681 -17.4614 -17.4614 -17.4613 -17.4613 -16.4808 -16.4808 -16.4807 -16.4807 -16.4180 -16.4180 -16.4179 -16.4179 -16.4086 -16.4085 -16.4084 -16.4084 -8.3767 -8.3767 -8.1674 -8.1672 -7.4077 -7.4069 -7.2638 -7.2632 -7.2420 -7.2377 -7.1908 -7.1835 -7.1517 -7.1513 -7.1346 -7.1337 -3.5127 -3.5007 -3.4605 -3.4547 -3.4463 -3.4443 -3.4239 -3.4162 -2.9110 -2.8902 -2.8327 -2.8295 -2.8013 -2.8002 -2.7765 -2.7709 -2.7641 -2.7626 -2.7520 -2.7505 -2.0759 -2.0746 -1.7896 -1.7842 0.1189 0.1280 0.5710 0.5938 0.7419 0.7580 0.9391 0.9430 1.1470 1.1642 1.2413 1.2706 1.5108 1.5145 1.8763 1.8799 2.2716 2.2771 2.4295 2.4344 2.4757 2.4863 2.5801 2.5871 2.7195 2.7343 2.9397 2.9435 3.0441 3.0474 3.1571 3.1590 3.1846 3.2084 3.2971 3.3193 3.4256 3.4424 3.6770 3.6835 3.7370 3.7560 3.8283 3.8357 6.6387 6.6405 6.9288 6.9303 7.6006 7.6518 7.7878 7.8229 8.6976 8.7337 8.7913 8.8444 9.0034 9.0915 9.1362 9.1398 9.3948 9.4208 9.8880 9.9493 10.2773 10.3386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3104 0.2719 ( 42839 PWs) bands (ev): -39.9836 -39.9836 -39.9835 -39.9835 -39.9833 -39.9833 -39.9831 -39.9831 -17.4682 -17.4682 -17.4681 -17.4681 -17.4614 -17.4614 -17.4613 -17.4613 -16.4808 -16.4808 -16.4807 -16.4807 -16.4180 -16.4180 -16.4179 -16.4179 -16.4085 -16.4085 -16.4084 -16.4084 -8.3092 -8.3092 -8.1983 -8.1982 -7.4181 -7.4178 -7.3398 -7.3394 -7.2256 -7.2186 -7.1705 -7.1656 -7.1599 -7.1551 -7.1446 -7.1409 -3.5448 -3.5384 -3.5102 -3.5059 -3.4412 -3.4266 -3.4208 -3.4139 -2.9572 -2.9178 -2.9128 -2.8950 -2.8020 -2.7889 -2.7816 -2.7799 -2.7580 -2.7560 -2.7496 -2.7413 -1.8019 -1.7887 -1.6897 -1.6857 0.4181 0.4381 0.6181 0.6899 0.7733 0.7850 0.9898 1.0188 1.1472 1.1720 1.1952 1.2521 1.3273 1.3456 1.5787 1.6041 2.2358 2.2448 2.2979 2.3074 2.4134 2.4188 2.4712 2.4825 2.6901 2.6949 2.9247 2.9532 2.9820 2.9950 3.1725 3.1920 3.1968 3.2205 3.2566 3.2718 3.3784 3.3955 3.5239 3.5334 3.6235 3.6351 3.6648 3.6790 7.0131 7.0198 7.1662 7.1684 7.9088 7.9449 8.2103 8.2318 8.7075 8.7584 8.9754 8.9987 9.0754 9.1324 9.3059 9.3374 9.6434 9.6620 9.7873 9.8337 10.1544 10.2188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 42872 PWs) bands (ev): -39.9837 -39.9837 -39.9835 -39.9835 -39.9833 -39.9833 -39.9831 -39.9831 -17.4682 -17.4682 -17.4681 -17.4681 -17.4614 -17.4614 -17.4613 -17.4613 -16.4807 -16.4807 -16.4806 -16.4806 -16.4180 -16.4180 -16.4179 -16.4179 -16.4085 -16.4085 -16.4084 -16.4083 -8.3853 -8.3853 -8.1269 -8.1269 -7.3261 -7.3261 -7.2854 -7.2854 -7.2501 -7.2501 -7.2049 -7.2049 -7.1950 -7.1950 -7.1490 -7.1490 -3.5319 -3.5319 -3.4907 -3.4906 -3.4398 -3.4397 -3.4345 -3.4344 -2.9456 -2.9455 -2.8723 -2.8722 -2.8104 -2.8104 -2.7853 -2.7852 -2.7742 -2.7741 -2.7586 -2.7585 -2.0288 -2.0288 -1.7283 -1.7283 0.0771 0.0771 0.2823 0.2823 0.9737 0.9737 1.1610 1.1610 1.2209 1.2209 1.3433 1.3433 1.5490 1.5490 1.8174 1.8174 2.2235 2.2235 2.2629 2.2629 2.5463 2.5463 2.6109 2.6109 2.8182 2.8182 3.0252 3.0252 3.0338 3.0338 3.1538 3.1539 3.2396 3.2396 3.4225 3.4225 3.4398 3.4398 3.6773 3.6773 3.7684 3.7684 3.8647 3.8647 6.5331 6.5331 6.5801 6.5801 7.8068 7.8068 8.4154 8.4154 8.5979 8.5979 8.6793 8.6794 8.9891 8.9891 9.1854 9.1854 9.4782 9.4782 9.8263 9.8263 10.0747 10.0747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2719 ( 42853 PWs) bands (ev): -39.9836 -39.9836 -39.9834 -39.9834 -39.9834 -39.9834 -39.9832 -39.9832 -17.4682 -17.4682 -17.4681 -17.4681 -17.4614 -17.4614 -17.4613 -17.4613 -16.4807 -16.4807 -16.4806 -16.4806 -16.4180 -16.4180 -16.4179 -16.4179 -16.4085 -16.4085 -16.4084 -16.4083 -8.3101 -8.3101 -8.1746 -8.1745 -7.3591 -7.3556 -7.2784 -7.2770 -7.2656 -7.2653 -7.2067 -7.2067 -7.1898 -7.1883 -7.1705 -7.1680 -3.5857 -3.5732 -3.5220 -3.4843 -3.4552 -3.4525 -3.4282 -3.4262 -3.0332 -2.9570 -2.9146 -2.8817 -2.8111 -2.8092 -2.8041 -2.7968 -2.7676 -2.7654 -2.7561 -2.7496 -1.7865 -1.7771 -1.6481 -1.6476 0.3526 0.3626 0.4293 0.4359 0.7796 0.8056 1.0136 1.0668 1.2843 1.3260 1.3681 1.4195 1.5692 1.5743 1.6528 1.6751 2.2244 2.2263 2.2831 2.2931 2.4377 2.4502 2.5101 2.5196 2.8538 2.8554 2.8837 2.8853 3.0203 3.0276 3.0335 3.0396 3.1982 3.1985 3.2938 3.2958 3.3350 3.3425 3.5026 3.5090 3.6340 3.6369 3.6722 3.6756 7.0550 7.0608 7.0664 7.0665 8.0600 8.0827 8.3489 8.3677 8.8285 8.8427 8.8475 8.8936 9.1474 9.1994 9.3152 9.3294 9.4043 9.4842 9.6887 9.7296 10.0368 10.0510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3104-0.0000 ( 42834 PWs) bands (ev): -39.9837 -39.9837 -39.9835 -39.9835 -39.9833 -39.9833 -39.9831 -39.9831 -17.4682 -17.4681 -17.4680 -17.4680 -17.4614 -17.4614 -17.4613 -17.4613 -16.4807 -16.4807 -16.4806 -16.4806 -16.4180 -16.4180 -16.4179 -16.4179 -16.4085 -16.4085 -16.4084 -16.4083 -8.3083 -8.3083 -8.1468 -8.1467 -7.3814 -7.3798 -7.2987 -7.2951 -7.2449 -7.2442 -7.2359 -7.2323 -7.1930 -7.1915 -7.1539 -7.1535 -3.5336 -3.5287 -3.4950 -3.4866 -3.4431 -3.4429 -3.4408 -3.4371 -2.9473 -2.9372 -2.8796 -2.8676 -2.8153 -2.8046 -2.7888 -2.7874 -2.7818 -2.7792 -2.7592 -2.7587 -2.0333 -2.0324 -1.7602 -1.7579 0.1423 0.1477 0.4227 0.4260 0.9669 0.9711 1.0712 1.0715 1.2567 1.2659 1.3968 1.3973 1.6667 1.6952 1.8991 1.8999 2.2596 2.2599 2.4395 2.4557 2.4869 2.4996 2.7382 2.7409 2.8705 2.8885 2.8887 2.9061 3.0368 3.0473 3.0541 3.0561 3.2154 3.2368 3.3174 3.3245 3.4501 3.4678 3.5355 3.5355 3.5835 3.5903 3.7328 3.7380 6.7681 6.7681 6.8521 6.8523 7.4739 7.4791 7.8837 7.8841 8.5275 8.5490 8.6147 8.6410 8.8473 8.8855 9.0610 9.0638 9.3226 9.3648 9.5257 9.5445 10.2268 10.2425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3104 0.2719 ( 42850 PWs) bands (ev): -39.9836 -39.9836 -39.9834 -39.9834 -39.9834 -39.9834 -39.9832 -39.9832 -17.4682 -17.4681 -17.4680 -17.4680 -17.4614 -17.4614 -17.4613 -17.4613 -16.4807 -16.4807 -16.4806 -16.4806 -16.4180 -16.4180 -16.4179 -16.4179 -16.4085 -16.4085 -16.4084 -16.4083 -8.2493 -8.2492 -8.1633 -8.1631 -7.3805 -7.3798 -7.3218 -7.3205 -7.2872 -7.2834 -7.2296 -7.2262 -7.1939 -7.1909 -7.1693 -7.1669 -3.5911 -3.5762 -3.5257 -3.4891 -3.4614 -3.4552 -3.4338 -3.4264 -3.0375 -2.9675 -2.9179 -2.8781 -2.8269 -2.8117 -2.8090 -2.7938 -2.7716 -2.7678 -2.7564 -2.7547 -1.7555 -1.7448 -1.6326 -1.6271 0.3640 0.3832 0.5228 0.5315 0.9170 0.9564 1.0602 1.0761 1.2488 1.2993 1.4316 1.4876 1.5696 1.5879 1.6803 1.7136 2.1461 2.1558 2.2210 2.2371 2.5309 2.5435 2.5997 2.6132 2.7252 2.7335 2.7946 2.8006 3.0244 3.0287 3.1100 3.1256 3.1489 3.1588 3.3022 3.3152 3.3940 3.3998 3.4470 3.4611 3.5365 3.5614 3.5755 3.5960 7.0058 7.0080 7.1089 7.1141 7.9622 7.9943 8.1490 8.1707 8.6494 8.6993 8.8589 8.8919 9.0551 9.0852 9.2160 9.2364 9.4454 9.4686 9.6285 9.6481 9.9525 9.9800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 42816 PWs) bands (ev): -39.9836 -39.9836 -39.9836 -39.9836 -39.9832 -39.9832 -39.9832 -39.9832 -17.4681 -17.4681 -17.4680 -17.4680 -17.4613 -17.4613 -17.4612 -17.4612 -16.4807 -16.4807 -16.4806 -16.4806 -16.4180 -16.4180 -16.4179 -16.4179 -16.4085 -16.4085 -16.4084 -16.4084 -8.2165 -8.2165 -8.2165 -8.2165 -7.3270 -7.3270 -7.3270 -7.3270 -7.2332 -7.2332 -7.2331 -7.2331 -7.1994 -7.1994 -7.1993 -7.1993 -3.5462 -3.5462 -3.5461 -3.5461 -3.4405 -3.4405 -3.4403 -3.4403 -2.9527 -2.9527 -2.9526 -2.9526 -2.8046 -2.8046 -2.8045 -2.8045 -2.7661 -2.7661 -2.7660 -2.7660 -1.8594 -1.8594 -1.8594 -1.8594 0.1397 0.1397 0.1397 0.1397 1.2904 1.2904 1.2904 1.2904 1.4800 1.4800 1.4800 1.4800 1.7176 1.7176 1.7176 1.7176 2.1559 2.1559 2.1559 2.1559 2.4596 2.4596 2.4596 2.4596 2.9131 2.9131 2.9131 2.9131 3.1626 3.1626 3.1626 3.1626 3.3746 3.3746 3.3746 3.3746 3.5848 3.5848 3.5848 3.5848 3.7247 3.7247 3.7247 3.7247 6.6691 6.6691 6.6691 6.6691 7.8809 7.8809 7.8809 7.8809 8.4703 8.4703 8.4703 8.4703 9.2475 9.2475 9.2475 9.2475 9.5068 9.5068 9.5068 9.5068 10.3234 10.3235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2719 ( 42864 PWs) bands (ev): -39.9835 -39.9835 -39.9835 -39.9835 -39.9833 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3104 0.0000 ( 42852 PWs) bands (ev): -39.9836 -39.9836 -39.9836 -39.9836 -39.9832 -39.9832 -39.9832 -39.9832 -17.4681 -17.4681 -17.4680 -17.4680 -17.4613 -17.4613 -17.4613 -17.4613 -16.4806 -16.4806 -16.4806 -16.4805 -16.4180 -16.4180 -16.4179 -16.4179 -16.4085 -16.4084 -16.4084 -16.4084 -8.1782 -8.1782 -8.1782 -8.1781 -7.3624 -7.3624 -7.3596 -7.3596 -7.2563 -7.2563 -7.2532 -7.2532 -7.1994 -7.1994 -7.1992 -7.1992 -3.5463 -3.5462 -3.5437 -3.5436 -3.4463 -3.4461 -3.4453 -3.4451 -2.9546 -2.9546 -2.9480 -2.9479 -2.8077 -2.8076 -2.8033 -2.8031 -2.7746 -2.7745 -2.7712 -2.7711 -1.8840 -1.8840 -1.8825 -1.8825 0.2534 0.2534 0.2562 0.2562 1.1247 1.1247 1.1252 1.1252 1.5770 1.5771 1.5924 1.5925 1.8952 1.8952 1.9148 1.9148 2.3853 2.3854 2.3900 2.3900 2.4691 2.4691 2.4766 2.4767 3.0146 3.0146 3.0149 3.0149 3.1066 3.1066 3.1090 3.1090 3.2423 3.2424 3.2426 3.2426 3.3233 3.3233 3.3243 3.3243 3.5872 3.5872 3.5883 3.5883 6.8469 6.8469 6.8482 6.8482 7.7313 7.7313 7.7337 7.7337 8.4802 8.4802 8.4920 8.4920 8.6915 8.6915 8.6926 8.6926 9.1111 9.1111 9.1206 9.1206 10.1901 10.1925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3104 0.2719 ( 42832 PWs) bands (ev): -39.9835 -39.9835 -39.9835 -39.9835 -39.9833 -39.9833 -39.9833 -39.9833 -17.4681 -17.4681 -17.4680 -17.4680 -17.4613 -17.4613 -17.4612 -17.4612 -16.4806 -16.4806 -16.4805 -16.4805 -16.4180 -16.4180 -16.4179 -16.4179 -16.4084 -16.4084 -16.4083 -16.4083 -8.1517 -8.1517 -8.1514 -8.1514 -7.3553 -7.3553 -7.3517 -7.3517 -7.2834 -7.2834 -7.2789 -7.2789 -7.2253 -7.2253 -7.2214 -7.2213 -3.6201 -3.6201 -3.5367 -3.5367 -3.4686 -3.4686 -3.4365 -3.4365 -3.0421 -3.0421 -2.9300 -2.9300 -2.8220 -2.8219 -2.8105 -2.8104 -2.7792 -2.7792 -2.7614 -2.7614 -1.6778 -1.6777 -1.6333 -1.6333 0.3437 0.3437 0.3676 0.3676 1.1398 1.1398 1.1724 1.1724 1.6079 1.6079 1.6256 1.6256 1.8141 1.8142 1.8347 1.8348 2.0700 2.0700 2.0933 2.0933 2.5254 2.5254 2.5393 2.5393 2.9043 2.9043 2.9177 2.9177 3.0415 3.0415 3.0511 3.0511 3.1872 3.1872 3.2001 3.2001 3.3387 3.3387 3.3538 3.3538 3.4121 3.4121 3.4263 3.4263 7.0866 7.0866 7.0938 7.0938 8.1301 8.1301 8.1748 8.1748 8.5867 8.5867 8.6718 8.6718 8.8899 8.8899 8.9480 8.9481 9.4276 9.4276 9.4621 9.4621 9.7882 9.7883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3104-0.0000 ( 42834 PWs) bands (ev): -39.9837 -39.9837 -39.9835 -39.9835 -39.9833 -39.9833 -39.9831 -39.9831 -17.4682 -17.4682 -17.4681 -17.4680 -17.4614 -17.4614 -17.4613 -17.4613 -16.4807 -16.4807 -16.4806 -16.4806 -16.4180 -16.4180 -16.4179 -16.4179 -16.4085 -16.4085 -16.4084 -16.4084 -8.3083 -8.3083 -8.1468 -8.1467 -7.3814 -7.3798 -7.2987 -7.2951 -7.2449 -7.2442 -7.2359 -7.2323 -7.1930 -7.1915 -7.1539 -7.1535 -3.5337 -3.5286 -3.4949 -3.4867 -3.4431 -3.4430 -3.4408 -3.4371 -2.9473 -2.9372 -2.8796 -2.8676 -2.8154 -2.8046 -2.7889 -2.7873 -2.7817 -2.7793 -2.7592 -2.7587 -2.0333 -2.0324 -1.7602 -1.7579 0.1423 0.1477 0.4227 0.4260 0.9669 0.9711 1.0712 1.0715 1.2567 1.2659 1.3968 1.3973 1.6667 1.6952 1.8991 1.8999 2.2596 2.2600 2.4395 2.4557 2.4869 2.4997 2.7382 2.7410 2.8705 2.8885 2.8887 2.9061 3.0368 3.0473 3.0541 3.0561 3.2154 3.2368 3.3174 3.3245 3.4501 3.4678 3.5355 3.5356 3.5835 3.5903 3.7328 3.7380 6.7681 6.7681 6.8522 6.8523 7.4739 7.4791 7.8837 7.8841 8.5275 8.5490 8.6147 8.6410 8.8473 8.8855 9.0610 9.0638 9.3226 9.3648 9.5257 9.5445 10.2269 10.2426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3104-0.2719 ( 42850 PWs) bands (ev): -39.9836 -39.9836 -39.9834 -39.9834 -39.9834 -39.9834 -39.9832 -39.9832 -17.4682 -17.4681 -17.4681 -17.4680 -17.4614 -17.4614 -17.4613 -17.4613 -16.4807 -16.4807 -16.4806 -16.4806 -16.4180 -16.4180 -16.4179 -16.4179 -16.4085 -16.4085 -16.4084 -16.4083 -8.2493 -8.2492 -8.1633 -8.1631 -7.3805 -7.3798 -7.3218 -7.3205 -7.2873 -7.2834 -7.2296 -7.2262 -7.1938 -7.1909 -7.1693 -7.1669 -3.5911 -3.5762 -3.5257 -3.4891 -3.4614 -3.4552 -3.4338 -3.4264 -3.0375 -2.9675 -2.9179 -2.8781 -2.8269 -2.8117 -2.8090 -2.7938 -2.7716 -2.7678 -2.7564 -2.7547 -1.7555 -1.7448 -1.6326 -1.6271 0.3640 0.3832 0.5228 0.5315 0.9170 0.9564 1.0602 1.0761 1.2488 1.2994 1.4316 1.4876 1.5696 1.5879 1.6803 1.7136 2.1461 2.1558 2.2210 2.2371 2.5309 2.5435 2.5997 2.6132 2.7252 2.7335 2.7946 2.8006 3.0244 3.0287 3.1099 3.1256 3.1489 3.1588 3.3022 3.3152 3.3940 3.3998 3.4470 3.4611 3.5365 3.5614 3.5755 3.5960 7.0058 7.0080 7.1089 7.1141 7.9622 7.9943 8.1489 8.1707 8.6494 8.6993 8.8589 8.8919 9.0551 9.0852 9.2160 9.2363 9.4454 9.4686 9.6285 9.6481 9.9525 9.9800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.6430 ev ! total energy = -754.50605323 Ry Harris-Foulkes estimate = -754.50605323 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -331.08254094 Ry hartree contribution = 217.82442083 Ry xc contribution = -197.77180652 Ry ewald contribution = -443.47612659 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Li2CdSnS4.save init_run : 16.13s CPU 10.65s WALL ( 1 calls) electrons : 397.13s CPU 277.10s WALL ( 1 calls) Called by init_run: wfcinit : 12.67s CPU 8.27s WALL ( 1 calls) potinit : 0.47s CPU 0.40s WALL ( 1 calls) Called by electrons: c_bands : 295.70s CPU 222.55s WALL ( 11 calls) sum_band : 87.30s CPU 46.25s WALL ( 11 calls) v_of_rho : 0.76s CPU 0.40s WALL ( 11 calls) v_h : 0.06s CPU 0.02s WALL ( 11 calls) v_xc : 0.70s CPU 0.38s WALL ( 11 calls) newd : 12.98s CPU 7.60s WALL ( 11 calls) mix_rho : 0.97s CPU 0.58s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.95s CPU 1.02s WALL ( 322 calls) cegterg : 272.37s CPU 210.49s WALL ( 154 calls) Called by sum_band: sum_band:bec : 7.54s CPU 3.81s WALL ( 154 calls) addusdens : 9.62s CPU 6.42s WALL ( 11 calls) Called by *egterg: h_psi : 209.92s CPU 146.49s WALL ( 689 calls) s_psi : 13.87s CPU 13.72s WALL ( 689 calls) g_psi : 0.26s CPU 0.27s WALL ( 521 calls) cdiaghg : 26.65s CPU 26.73s WALL ( 661 calls) cegterg:over : 10.76s CPU 10.76s WALL ( 521 calls) cegterg:upda : 8.60s CPU 8.55s WALL ( 521 calls) cegterg:last : 3.22s CPU 3.20s WALL ( 154 calls) cdiaghg:chol : 1.10s CPU 1.14s WALL ( 661 calls) cdiaghg:inve : 0.80s CPU 0.85s WALL ( 661 calls) cdiaghg:para : 1.90s CPU 1.92s WALL ( 1322 calls) Called by h_psi: h_psi:vloc : 183.83s CPU 120.84s WALL ( 689 calls) h_psi:vnl : 24.82s CPU 24.72s WALL ( 689 calls) add_vuspsi : 11.91s CPU 11.95s WALL ( 689 calls) General routines calbec : 25.57s CPU 19.23s WALL ( 843 calls) fft : 2.79s CPU 1.45s WALL ( 335 calls) ffts : 0.39s CPU 0.19s WALL ( 88 calls) fftw : 226.38s CPU 140.85s WALL ( 267032 calls) interpolate : 0.80s CPU 0.41s WALL ( 88 calls) Parallel routines fft_scatter : 116.15s CPU 82.79s WALL ( 267455 calls) PWSCF : 7m11.90s CPU 5m10.61s WALL This run was terminated on: 21:57:43 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=