Program PWSCF v.5.1.1 starts on 26Oct2016 at 11:48: 8 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 16 4 2330 718 106 Max 37 17 5 2343 743 117 Sum 2347 1075 313 149633 46763 7223 bravais-lattice index = 14 lattice parameter (alat) = 9.0707 a.u. unit-cell volume = 1044.8918 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.070685 celldm(2)= 1.000000 celldm(3)= 1.616667 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 1.616667 ) 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 0.618557 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) Sn 14.00 118.71000 Sn( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops. (no 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.8083333 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.8083333 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.8083333 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8083333 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8083333 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8083333 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 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 = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2061856), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2061856), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2061856), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2061856), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2061856), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2061856), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2061856), wk = 0.0370370 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 = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 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 = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 149633 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 46763 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 196, 86) NL pseudopotentials 0.31 Mb ( 98, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2332) G-vector shells 0.01 Mb ( 1173) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 196, 344) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 71.98794, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 40.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 8.6 total cpu time spent up to now is 26.8 secs total energy = -675.45779917 Ry Harris-Foulkes estimate = -675.62300244 Ry estimated scf accuracy < 0.22085205 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 4.9 total cpu time spent up to now is 35.5 secs total energy = -675.52462028 Ry Harris-Foulkes estimate = -675.62676632 Ry estimated scf accuracy < 0.18442938 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 3.2 total cpu time spent up to now is 41.4 secs total energy = -675.55759342 Ry Harris-Foulkes estimate = -675.55898147 Ry estimated scf accuracy < 0.00339379 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.71E-06, avg # of iterations = 7.2 total cpu time spent up to now is 51.8 secs total energy = -675.56382715 Ry Harris-Foulkes estimate = -675.56520657 Ry estimated scf accuracy < 0.00374403 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 4.1 total cpu time spent up to now is 57.2 secs total energy = -675.56366274 Ry Harris-Foulkes estimate = -675.56402226 Ry estimated scf accuracy < 0.00116123 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 6.0 total cpu time spent up to now is 64.9 secs total energy = -675.56390056 Ry Harris-Foulkes estimate = -675.56387754 Ry estimated scf accuracy < 0.00016875 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 4.6 total cpu time spent up to now is 71.7 secs total energy = -675.56384641 Ry Harris-Foulkes estimate = -675.56393902 Ry estimated scf accuracy < 0.00022170 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.8 total cpu time spent up to now is 77.6 secs total energy = -675.56385911 Ry Harris-Foulkes estimate = -675.56387191 Ry estimated scf accuracy < 0.00004099 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 5.0 total cpu time spent up to now is 83.8 secs total energy = -675.56386011 Ry Harris-Foulkes estimate = -675.56386467 Ry estimated scf accuracy < 0.00001116 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 5.0 total cpu time spent up to now is 91.4 secs total energy = -675.56386390 Ry Harris-Foulkes estimate = -675.56386460 Ry estimated scf accuracy < 0.00000126 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 5.0 total cpu time spent up to now is 98.4 secs total energy = -675.56386411 Ry Harris-Foulkes estimate = -675.56386426 Ry estimated scf accuracy < 0.00000037 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 2.1 total cpu time spent up to now is 103.5 secs total energy = -675.56386410 Ry Harris-Foulkes estimate = -675.56386414 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 5.1 total cpu time spent up to now is 111.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5787 PWs) bands (ev): -30.8721 -30.8721 -30.8665 -30.8665 -12.1723 -12.1723 -12.1437 -12.1437 -11.8227 -11.8227 -11.7832 -11.7832 -11.7668 -11.7668 -11.7613 -11.7613 -11.2431 -11.2431 -11.2334 -11.2334 -11.2283 -11.2283 -11.2225 -11.2225 -10.2190 -10.2190 -10.2151 -10.2151 -10.2056 -10.2056 -10.1970 -10.1970 -10.1957 -10.1957 -10.1934 -10.1934 0.9471 0.9471 1.5321 1.5321 1.8353 1.8353 1.8750 1.8750 2.0550 2.0550 2.6462 2.6462 3.4692 3.4692 3.4963 3.4963 3.7429 3.7429 3.8113 3.8113 3.8695 3.8695 4.3719 4.3719 5.8271 5.8271 9.4408 9.4408 9.8507 9.8507 10.3746 10.3746 10.7099 10.7099 11.0851 11.0851 11.5698 11.5698 11.7983 11.7983 11.9636 11.9636 12.0369 12.0369 12.1212 12.1212 12.4487 12.4487 12.7783 12.7783 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 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 0.2062 ( 5846 PWs) bands (ev): -30.8707 -30.8707 -30.8679 -30.8679 -12.1640 -12.1640 -12.1498 -12.1498 -11.8090 -11.8090 -11.7792 -11.7792 -11.7783 -11.7783 -11.7710 -11.7710 -11.2394 -11.2394 -11.2320 -11.2320 -11.2305 -11.2305 -11.2251 -11.2251 -10.2179 -10.2179 -10.2160 -10.2160 -10.2031 -10.2031 -10.1982 -10.1982 -10.1961 -10.1961 -10.1944 -10.1944 1.1286 1.1286 1.4359 1.4359 1.8450 1.8450 1.8648 1.8648 2.1145 2.1145 2.3902 2.3902 3.4763 3.4763 3.4885 3.4885 3.7731 3.7731 3.8345 3.8345 3.8363 3.8363 4.0005 4.0005 7.0467 7.0467 9.1136 9.1136 9.7327 9.7327 10.1591 10.1591 10.5138 10.5138 10.6168 10.6168 10.9905 10.9905 11.2631 11.2631 12.1464 12.1464 12.2462 12.2462 12.5506 12.5506 12.7873 12.7873 12.8791 12.8791 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 0.0000 0.0000 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 ( 5839 PWs) bands (ev): -30.8720 -30.8720 -30.8664 -30.8664 -12.1735 -12.1723 -12.1460 -12.1446 -11.8238 -11.8224 -11.7836 -11.7833 -11.7702 -11.7695 -11.7638 -11.7608 -11.2429 -11.2427 -11.2335 -11.2321 -11.2312 -11.2280 -11.2237 -11.2236 -10.2196 -10.2180 -10.2161 -10.2159 -10.2044 -10.2043 -10.1980 -10.1976 -10.1964 -10.1951 -10.1938 -10.1929 1.1408 1.1651 1.5093 1.6019 1.8780 1.8936 1.9052 1.9324 2.0292 2.1041 2.5522 2.8261 3.5031 3.5061 3.5286 3.5407 3.7509 3.7513 3.8103 3.8284 3.8437 3.8536 4.3514 4.4329 5.9535 5.9697 8.0916 8.1981 8.9056 8.9364 9.4148 9.4362 10.2843 10.3828 10.7359 10.8010 11.4124 11.4875 11.6385 11.7047 12.1438 12.1535 12.7242 12.7274 12.9102 12.9466 13.0252 13.3114 13.3693 13.4343 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 0.9846 0.3486 0.0000 0.0000 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 0.2062 ( 5851 PWs) bands (ev): -30.8706 -30.8706 -30.8678 -30.8678 -12.1655 -12.1642 -12.1518 -12.1504 -11.8105 -11.8085 -11.7828 -11.7804 -11.7783 -11.7773 -11.7729 -11.7727 -11.2405 -11.2401 -11.2352 -11.2348 -11.2299 -11.2269 -11.2254 -11.2246 -10.2187 -10.2175 -10.2170 -10.2164 -10.2026 -10.2025 -10.1993 -10.1992 -10.1956 -10.1948 -10.1941 -10.1938 1.2746 1.3229 1.4604 1.5490 1.8839 1.8978 1.9059 1.9262 2.0758 2.2008 2.3305 2.5630 3.5021 3.5033 3.5235 3.5298 3.7594 3.7677 3.8043 3.8142 3.8478 3.8816 4.0132 4.0820 6.9264 6.9651 8.2076 8.2410 8.5141 8.6511 9.6313 9.6318 9.9009 10.0244 10.1421 10.2244 11.3810 11.4125 11.7719 11.8193 12.4078 12.4857 12.6270 12.6341 12.7225 12.8025 12.9542 12.9818 13.2743 13.3692 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 0.0000 0.0000 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 ( 5843 PWs) bands (ev): -30.8717 -30.8716 -30.8662 -30.8662 -12.1747 -12.1734 -12.1490 -12.1475 -11.8246 -11.8232 -11.7844 -11.7831 -11.7760 -11.7752 -11.7651 -11.7632 -11.2431 -11.2419 -11.2393 -11.2364 -11.2298 -11.2288 -11.2233 -11.2215 -10.2199 -10.2187 -10.2174 -10.2168 -10.2032 -10.2027 -10.2000 -10.1997 -10.1949 -10.1940 -10.1928 -10.1925 1.5004 1.5181 1.5540 1.6324 1.9484 2.0029 2.0056 2.0571 2.2230 2.2920 2.6478 3.0165 3.6000 3.6174 3.6465 3.6513 3.7780 3.7843 3.8226 3.8355 3.8461 3.8792 4.4730 4.5936 5.4036 5.4599 6.9651 7.0077 7.5923 7.6687 8.9939 9.0174 9.3563 9.4228 9.7730 9.8312 10.9431 10.9814 11.6120 11.6837 12.7983 12.8471 12.9976 13.0025 13.2534 13.2778 13.7840 13.7911 14.0407 14.0517 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 0.0000 0.0000 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 0.2062 ( 5867 PWs) bands (ev): -30.8703 -30.8703 -30.8676 -30.8676 -12.1672 -12.1659 -12.1544 -12.1530 -11.8117 -11.8097 -11.7862 -11.7812 -11.7801 -11.7791 -11.7765 -11.7758 -11.2414 -11.2410 -11.2397 -11.2380 -11.2284 -11.2270 -11.2250 -11.2233 -10.2194 -10.2183 -10.2181 -10.2173 -10.2023 -10.2019 -10.2006 -10.2005 -10.1942 -10.1937 -10.1930 -10.1930 1.5290 1.5546 1.5725 1.6257 1.9550 1.9784 2.0239 2.0502 2.3008 2.4707 2.5248 2.8509 3.6010 3.6093 3.6266 3.6273 3.7703 3.7934 3.7991 3.8199 3.8967 3.9562 4.1170 4.2416 5.8200 5.8282 6.5047 6.5099 8.3961 8.4929 9.1138 9.1318 9.3146 9.3462 9.9103 9.9218 10.8984 10.9182 11.5945 11.6567 12.0736 12.0932 13.1896 13.2011 13.2659 13.2997 13.4242 13.4381 13.7372 13.7475 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 0.0004 0.0001 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 ( 5856 PWs) bands (ev): -30.8715 -30.8715 -30.8661 -30.8661 -12.1747 -12.1747 -12.1497 -12.1497 -11.8244 -11.8244 -11.7839 -11.7839 -11.7783 -11.7783 -11.7651 -11.7651 -11.2455 -11.2455 -11.2362 -11.2362 -11.2315 -11.2315 -11.2204 -11.2204 -10.2202 -10.2202 -10.2171 -10.2171 -10.2042 -10.2042 -10.1986 -10.1986 -10.1941 -10.1941 -10.1922 -10.1922 1.5780 1.5780 1.6298 1.6298 1.9837 1.9837 2.0682 2.0682 2.6222 2.6222 2.9432 2.9432 3.6911 3.6911 3.7373 3.7373 3.8469 3.8469 3.8621 3.8621 4.0841 4.0841 4.3482 4.3482 4.9011 4.9011 5.9525 5.9525 8.0459 8.0459 8.8073 8.8073 8.9656 8.9656 9.3109 9.3109 10.6641 10.6641 11.6561 11.6561 12.9113 12.9113 13.2500 13.2500 13.4815 13.4815 13.7532 13.7532 13.8536 13.8536 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 0.9999 0.9999 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 0.2062 ( 5860 PWs) bands (ev): -30.8701 -30.8701 -30.8674 -30.8674 -12.1674 -12.1674 -12.1549 -12.1549 -11.8113 -11.8113 -11.7851 -11.7851 -11.7804 -11.7804 -11.7776 -11.7776 -11.2429 -11.2429 -11.2383 -11.2383 -11.2289 -11.2289 -11.2233 -11.2233 -10.2194 -10.2194 -10.2179 -10.2179 -10.2029 -10.2029 -10.2001 -10.2001 -10.1934 -10.1934 -10.1925 -10.1925 1.6010 1.6010 1.6270 1.6270 1.9977 1.9977 2.0395 2.0395 2.7159 2.7159 2.8813 2.8813 3.6805 3.6805 3.6998 3.6998 3.8392 3.8392 3.8572 3.8572 4.1737 4.1737 4.3937 4.3937 4.8593 4.8593 5.4525 5.4525 8.7468 8.7468 8.9230 8.9230 9.0226 9.0226 9.7244 9.7244 11.0091 11.0091 11.2474 11.2474 12.0867 12.0867 12.7305 12.7305 13.5600 13.5600 13.7096 13.7096 13.7719 13.7719 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 0.0000 0.0000 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 ( 5868 PWs) bands (ev): -30.8717 -30.8717 -30.8663 -30.8662 -12.1745 -12.1731 -12.1484 -12.1467 -11.8245 -11.8229 -11.7842 -11.7831 -11.7743 -11.7741 -11.7651 -11.7625 -11.2423 -11.2414 -11.2377 -11.2370 -11.2293 -11.2260 -11.2253 -11.2235 -10.2196 -10.2174 -10.2174 -10.2173 -10.2027 -10.2023 -10.2004 -10.2000 -10.1955 -10.1938 -10.1934 -10.1925 1.4139 1.4318 1.5642 1.6757 1.9286 1.9435 2.0155 2.0327 2.0702 2.1898 2.6125 2.9948 3.5452 3.5738 3.6198 3.6275 3.7501 3.7839 3.8155 3.8259 3.8440 3.8664 4.4170 4.5283 5.7604 5.7960 7.4879 7.4973 7.6417 7.7529 8.4658 8.4678 9.4618 9.4751 10.2075 10.3151 11.5752 11.6299 12.0238 12.1210 12.3891 12.4063 12.9162 12.9402 13.2319 13.3102 13.5310 13.5475 13.7353 13.7353 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 0.0000 0.0000 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 0.2062 ( 5867 PWs) bands (ev): -30.8704 -30.8704 -30.8676 -30.8676 -12.1669 -12.1654 -12.1539 -12.1522 -11.8116 -11.8093 -11.7854 -11.7815 -11.7795 -11.7786 -11.7758 -11.7744 -11.2414 -11.2413 -11.2384 -11.2374 -11.2286 -11.2269 -11.2247 -11.2237 -10.2192 -10.2181 -10.2174 -10.2174 -10.2021 -10.2018 -10.2007 -10.2005 -10.1947 -10.1937 -10.1936 -10.1931 1.4594 1.4783 1.5986 1.6629 1.9327 1.9399 2.0258 2.0283 2.1433 2.3069 2.4923 2.7895 3.5479 3.5614 3.6054 3.6111 3.7586 3.7641 3.7997 3.8118 3.8798 3.9323 4.0767 4.1841 6.2848 6.2938 7.0185 7.0250 8.3296 8.4894 8.6767 8.7350 9.2301 9.2381 10.0201 10.0348 11.6696 11.6756 12.0961 12.1151 12.1939 12.2249 12.7843 12.8142 12.9616 12.9617 13.5817 13.5844 13.8157 13.8347 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 0.0000 0.0000 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 ( 5880 PWs) bands (ev): -30.8715 -30.8715 -30.8661 -30.8661 -12.1752 -12.1745 -12.1501 -12.1492 -11.8250 -11.8242 -11.7841 -11.7836 -11.7777 -11.7776 -11.7667 -11.7649 -11.2446 -11.2434 -11.2390 -11.2369 -11.2305 -11.2284 -11.2228 -11.2216 -10.2201 -10.2191 -10.2180 -10.2172 -10.2033 -10.2030 -10.2004 -10.1997 -10.1941 -10.1934 -10.1924 -10.1921 1.5048 1.5217 1.6858 1.8149 1.9699 2.0001 2.0355 2.0730 2.3756 2.5553 2.9357 3.1372 3.6598 3.6807 3.6988 3.7524 3.7932 3.8233 3.8545 3.8625 3.9287 3.9854 4.6712 4.7811 4.8932 4.9212 6.1086 6.1238 7.5609 7.5990 8.2137 8.3561 8.8023 8.8430 9.4000 9.4806 11.6958 11.7604 12.0059 12.0968 12.9095 12.9636 13.1255 13.1796 13.2681 13.3462 13.4791 13.5569 13.6056 13.6866 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 0.0000 0.0000 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 0.2062 ( 5876 PWs) bands (ev): -30.8702 -30.8701 -30.8674 -30.8674 -12.1679 -12.1671 -12.1553 -12.1545 -11.8122 -11.8111 -11.7859 -11.7840 -11.7817 -11.7810 -11.7771 -11.7759 -11.2437 -11.2431 -11.2391 -11.2381 -11.2288 -11.2275 -11.2237 -11.2229 -10.2195 -10.2189 -10.2182 -10.2177 -10.2027 -10.2022 -10.2010 -10.2003 -10.1938 -10.1931 -10.1929 -10.1924 1.5200 1.5284 1.7263 1.7912 1.9766 1.9992 2.0247 2.0519 2.4867 2.5679 2.9514 3.0672 3.6556 3.6634 3.7038 3.7289 3.7934 3.7995 3.8366 3.8495 4.0451 4.0667 4.3389 4.4432 5.1707 5.1851 5.7113 5.7263 7.8863 7.9073 8.4599 8.4987 8.9814 9.0521 9.8100 9.8383 11.5234 11.5660 11.8023 11.8433 12.6051 12.6836 12.9188 13.0764 13.2818 13.3065 13.5242 13.5862 13.7923 13.8212 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 0.0000 0.0000 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 ( 5916 PWs) bands (ev): -30.8714 -30.8714 -30.8660 -30.8660 -12.1754 -12.1754 -12.1502 -12.1502 -11.8252 -11.8252 -11.7849 -11.7834 -11.7779 -11.7775 -11.7674 -11.7674 -11.2446 -11.2446 -11.2380 -11.2380 -11.2285 -11.2285 -11.2247 -11.2218 -10.2201 -10.2182 -10.2182 -10.2182 -10.2029 -10.2029 -10.2010 -10.2010 -10.1928 -10.1928 -10.1927 -10.1922 1.5016 1.5016 1.7599 1.9699 1.9699 2.0382 2.0415 2.0415 2.3259 2.6800 3.2244 3.2244 3.7018 3.7018 3.7572 3.7572 3.7659 3.8683 3.8688 3.8688 4.2566 4.2566 4.4208 4.4480 5.2913 5.3454 5.3454 5.3924 6.8563 6.8563 8.4165 8.4165 8.7499 8.9202 8.9781 8.9781 12.4069 12.5641 12.5641 12.5737 12.7189 12.7189 12.7956 12.7956 13.0275 13.2722 13.2722 13.2853 13.9251 14.0242 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 0.0000 0.0000 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 0.2062 ( 5883 PWs) bands (ev): -30.8701 -30.8701 -30.8674 -30.8674 -12.1680 -12.1680 -12.1554 -12.1554 -11.8124 -11.8124 -11.7858 -11.7851 -11.7825 -11.7825 -11.7764 -11.7761 -11.2446 -11.2446 -11.2390 -11.2390 -11.2274 -11.2274 -11.2241 -11.2226 -10.2196 -10.2186 -10.2183 -10.2183 -10.2024 -10.2024 -10.2009 -10.2009 -10.1933 -10.1933 -10.1926 -10.1924 1.5117 1.5117 1.8156 1.9427 1.9716 1.9716 2.0410 2.0410 2.4651 2.6332 3.2162 3.2162 3.7152 3.7152 3.7579 3.7579 3.7711 3.8197 3.8480 3.8480 4.3375 4.3375 4.4789 4.4857 5.1027 5.1027 5.1113 5.1706 7.1808 7.1808 7.9647 7.9647 9.3778 9.4892 9.5401 9.5401 11.8594 11.8627 11.9152 11.9152 13.0090 13.0090 13.2028 13.2028 13.2169 13.2976 13.4180 13.4180 14.1393 14.2144 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 0.0000 0.0000 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 10.7925 ev ! total energy = -675.56386413 Ry Harris-Foulkes estimate = -675.56386413 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -191.41440438 Ry hartree contribution = 143.34925379 Ry xc contribution = -184.59552732 Ry ewald contribution = -442.90314499 Ry smearing contrib. (-TS) = -0.00004123 Ry convergence has been achieved in 13 iterations Writing output data file CaSnHg.save init_run : 2.58s CPU 2.74s WALL ( 1 calls) electrons : 101.99s CPU 103.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.73s CPU 1.80s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 85.46s CPU 86.64s WALL ( 14 calls) sum_band : 12.93s CPU 13.09s WALL ( 14 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.10s WALL ( 14 calls) newd : 3.45s CPU 3.45s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 406 calls) cegterg : 83.21s CPU 84.29s WALL ( 196 calls) Called by sum_band: sum_band:bec : 2.63s CPU 2.67s WALL ( 196 calls) addusdens : 2.07s CPU 2.10s WALL ( 14 calls) Called by *egterg: h_psi : 43.17s CPU 43.75s WALL ( 1237 calls) s_psi : 6.56s CPU 6.58s WALL ( 1237 calls) g_psi : 0.06s CPU 0.07s WALL ( 1027 calls) cdiaghg : 24.94s CPU 25.39s WALL ( 1209 calls) cegterg:over : 3.74s CPU 3.68s WALL ( 1027 calls) cegterg:upda : 3.20s CPU 3.25s WALL ( 1027 calls) cegterg:last : 1.34s CPU 1.37s WALL ( 210 calls) cdiaghg:chol : 1.12s CPU 1.25s WALL ( 1209 calls) cdiaghg:inve : 1.09s CPU 1.04s WALL ( 1209 calls) cdiaghg:para : 2.38s CPU 2.29s WALL ( 2418 calls) Called by h_psi: h_psi:vloc : 34.60s CPU 35.00s WALL ( 1237 calls) h_psi:vnl : 8.46s CPU 8.66s WALL ( 1237 calls) add_vuspsi : 3.91s CPU 3.99s WALL ( 1237 calls) General routines calbec : 6.05s CPU 6.17s WALL ( 1433 calls) fft : 0.32s CPU 0.36s WALL ( 428 calls) ffts : 0.04s CPU 0.04s WALL ( 112 calls) fftw : 37.24s CPU 37.53s WALL ( 230660 calls) interpolate : 0.09s CPU 0.10s WALL ( 112 calls) Parallel routines fft_scatter : 14.00s CPU 14.41s WALL ( 231200 calls) PWSCF : 1m49.97s CPU 1m55.73s WALL This run was terminated on: 11:50: 3 26Oct2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=