Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:46 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 109 47 12 7404 2096 293 Max 110 48 13 7413 2125 300 Sum 7913 3431 925 533467 152111 21407 bravais-lattice index = 14 lattice parameter (alat) = 14.1966 a.u. unit-cell volume = 2483.4348 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 14.196568 celldm(2)= 1.000000 celldm(3)= 0.960399 celldm(4)= 0.065721 celldm(5)= 0.065721 celldm(6)= 0.422179 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.422179 0.906513 0.000000 ) a(3) = ( 0.063119 0.040233 0.957478 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.465717 -0.046353 ) b(2) = ( 0.000000 1.103129 -0.046353 ) b(3) = ( 0.000000 0.000000 1.044410 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Br 7.00 79.90400 Br( 1.00) Pd 18.00 106.42000 Pd( 1.00) Ga 13.00 69.72300 Ga( 1.00) 2 Sym. Ops., with inversion, found 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 inversion 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_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion 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 = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3481368), wk = 0.0740741 k( 3) = ( 0.0000000 0.3677095 -0.0154509), wk = 0.0740741 k( 4) = ( 0.0000000 0.3677095 0.3326859), wk = 0.0740741 k( 5) = ( 0.0000000 0.3677095 -0.3635877), wk = 0.0740741 k( 6) = ( 0.3333333 -0.1552391 -0.0154509), wk = 0.0740741 k( 7) = ( 0.3333333 -0.1552391 0.3326859), wk = 0.0740741 k( 8) = ( 0.3333333 -0.1552391 -0.3635877), wk = 0.0740741 k( 9) = ( 0.3333333 0.2124704 -0.0309018), wk = 0.0740741 k( 10) = ( 0.3333333 0.2124704 0.3172350), wk = 0.0740741 k( 11) = ( 0.3333333 0.2124704 -0.3790386), wk = 0.0740741 k( 12) = ( 0.3333333 -0.5229487 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.5229487 0.3481368), wk = 0.0740741 k( 14) = ( 0.3333333 -0.5229487 -0.3481368), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 533467 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 152111 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 540, 120) NL pseudopotentials 0.88 Mb ( 270, 214) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 7411) G-vector shells 0.05 Mb ( 7142) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.96 Mb ( 540, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.78 Mb ( 214, 2, 120) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 99.99400, renormalised to 100.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 79.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 25.6 secs total energy = -840.42491423 Ry Harris-Foulkes estimate = -840.82534094 Ry estimated scf accuracy < 0.53182730 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 4.1 total cpu time spent up to now is 35.9 secs total energy = -839.87032813 Ry Harris-Foulkes estimate = -841.14416632 Ry estimated scf accuracy < 4.30509695 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 3.0 total cpu time spent up to now is 45.1 secs total energy = -840.67363887 Ry Harris-Foulkes estimate = -840.72980209 Ry estimated scf accuracy < 0.18463051 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 2.1 total cpu time spent up to now is 52.5 secs total energy = -840.68876213 Ry Harris-Foulkes estimate = -840.69673236 Ry estimated scf accuracy < 0.02559730 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 3.1 total cpu time spent up to now is 60.8 secs total energy = -840.69027597 Ry Harris-Foulkes estimate = -840.69170900 Ry estimated scf accuracy < 0.00400167 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 3.2 total cpu time spent up to now is 69.5 secs total energy = -840.69078743 Ry Harris-Foulkes estimate = -840.69094239 Ry estimated scf accuracy < 0.00030570 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 2.1 total cpu time spent up to now is 77.6 secs total energy = -840.69085877 Ry Harris-Foulkes estimate = -840.69086559 Ry estimated scf accuracy < 0.00001440 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 3.0 total cpu time spent up to now is 86.5 secs total energy = -840.69086214 Ry Harris-Foulkes estimate = -840.69086260 Ry estimated scf accuracy < 0.00000090 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 95.6 secs total energy = -840.69086240 Ry Harris-Foulkes estimate = -840.69086242 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-11, avg # of iterations = 2.9 total cpu time spent up to now is 104.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19017 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0284 -13.0284 -12.8904 -12.8904 -12.8818 -12.8818 -12.8542 -12.8542 -12.7497 -12.7497 -12.6425 -12.6425 -12.5618 -12.5618 -12.5251 -12.5251 -12.2366 -12.2366 -12.2070 -12.2070 -12.1577 -12.1577 -12.1569 -12.1569 -11.7690 -11.7690 -11.7585 -11.7585 -11.3469 -11.3469 -11.3009 -11.3009 -11.0744 -11.0744 -11.0567 -11.0567 -4.2071 -4.2071 -3.7970 -3.7970 -2.4606 -2.4606 -2.3684 -2.3684 -1.6145 -1.6145 -1.5933 -1.5933 -1.4084 -1.4084 -1.2938 -1.2938 -1.0274 -1.0274 -0.7059 -0.7059 -0.5670 -0.5670 -0.3932 -0.3932 -0.1599 -0.1599 0.0289 0.0289 0.3104 0.3104 0.4002 0.4002 0.5932 0.5932 0.6576 0.6576 0.8204 0.8204 0.9076 0.9076 0.9869 0.9869 1.1134 1.1134 1.2538 1.2538 1.4184 1.4184 1.5801 1.5801 1.6034 1.6034 1.7024 1.7024 1.7936 1.7936 3.4053 3.4053 4.8448 4.8448 5.3406 5.3406 6.9993 6.9993 7.3903 7.3903 7.7102 7.7102 8.0517 8.0517 8.3582 8.3582 8.4691 8.4691 8.7511 8.7511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3481 ( 19018 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0275 -13.0275 -12.8886 -12.8886 -12.8840 -12.8840 -12.8450 -12.8450 -12.7311 -12.7311 -12.6505 -12.6505 -12.5590 -12.5590 -12.5388 -12.5388 -12.2321 -12.2321 -12.2144 -12.2144 -12.1613 -12.1613 -12.1536 -12.1536 -11.7728 -11.7728 -11.7543 -11.7543 -11.3511 -11.3511 -11.3156 -11.3156 -11.0697 -11.0697 -11.0584 -11.0584 -4.1632 -4.1632 -3.8374 -3.8374 -2.4236 -2.4236 -2.3309 -2.3309 -1.7683 -1.7683 -1.5188 -1.5188 -1.4555 -1.4555 -1.1866 -1.1866 -0.9573 -0.9573 -0.7865 -0.7865 -0.4208 -0.4208 -0.3611 -0.3611 -0.2026 -0.2026 0.0830 0.0830 0.3210 0.3210 0.4582 0.4582 0.5920 0.5920 0.6613 0.6613 0.7602 0.7602 0.8567 0.8567 0.8967 0.8967 1.0682 1.0682 1.2138 1.2138 1.3120 1.3120 1.5544 1.5544 1.5984 1.5984 1.6952 1.6952 1.8051 1.8051 3.3635 3.3635 4.9756 4.9756 5.4554 5.4554 6.9016 6.9016 7.3290 7.3290 7.7048 7.7048 8.0462 8.0462 8.1027 8.1027 8.8176 8.8176 8.8733 8.8733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3677-0.0155 ( 19036 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0108 -13.0108 -12.8987 -12.8987 -12.8823 -12.8823 -12.8503 -12.8503 -12.7363 -12.7363 -12.6487 -12.6487 -12.5580 -12.5580 -12.5384 -12.5384 -12.2310 -12.2310 -12.2153 -12.2153 -12.1587 -12.1587 -12.1561 -12.1561 -11.7827 -11.7827 -11.7558 -11.7558 -11.3386 -11.3386 -11.3143 -11.3143 -11.0780 -11.0780 -11.0579 -11.0579 -4.1207 -4.1207 -3.7896 -3.7896 -2.4202 -2.4202 -2.3529 -2.3529 -1.6809 -1.6809 -1.6010 -1.6010 -1.3852 -1.3852 -1.2160 -1.2160 -1.0339 -1.0339 -0.6679 -0.6679 -0.5149 -0.5149 -0.3218 -0.3218 -0.1809 -0.1809 -0.0640 -0.0640 0.2826 0.2826 0.3876 0.3876 0.4658 0.4658 0.7283 0.7283 0.7835 0.7835 0.8989 0.8989 0.9495 0.9495 1.0658 1.0658 1.1874 1.1874 1.3169 1.3169 1.3872 1.3872 1.5706 1.5706 1.6852 1.6852 1.7903 1.7903 3.3173 3.3173 5.2769 5.2769 5.5064 5.5064 7.1558 7.1558 7.3829 7.3829 7.8366 7.8366 8.0040 8.0040 8.4078 8.4078 8.6560 8.6560 9.0350 9.0350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3677 0.3327 ( 18987 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0119 -13.0119 -12.8988 -12.8988 -12.8820 -12.8820 -12.8495 -12.8495 -12.7287 -12.7287 -12.6455 -12.6455 -12.5553 -12.5553 -12.5375 -12.5375 -12.2277 -12.2277 -12.2156 -12.2156 -12.1605 -12.1605 -12.1553 -12.1553 -11.7818 -11.7818 -11.7572 -11.7572 -11.3624 -11.3624 -11.3197 -11.3197 -11.0773 -11.0773 -11.0565 -11.0565 -4.1084 -4.1084 -3.7622 -3.7622 -2.3902 -2.3902 -2.3569 -2.3569 -1.6763 -1.6763 -1.6165 -1.6165 -1.3748 -1.3748 -1.0930 -1.0930 -0.8949 -0.8949 -0.7473 -0.7473 -0.4992 -0.4992 -0.4388 -0.4388 -0.2256 -0.2256 -0.1450 -0.1450 0.1645 0.1645 0.4230 0.4230 0.4763 0.4763 0.6568 0.6568 0.7864 0.7864 0.9302 0.9302 1.0324 1.0324 1.1183 1.1183 1.1917 1.1917 1.2392 1.2392 1.4104 1.4104 1.5458 1.5458 1.6731 1.6731 1.7785 1.7785 3.3363 3.3363 5.2027 5.2027 5.6250 5.6250 7.0363 7.0363 7.5837 7.5837 7.8144 7.8144 7.9297 7.9297 8.2590 8.2590 8.6624 8.6624 8.9793 8.9793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3677-0.3636 ( 18987 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0120 -13.0120 -12.8971 -12.8971 -12.8835 -12.8835 -12.8456 -12.8456 -12.7217 -12.7217 -12.6522 -12.6522 -12.5540 -12.5540 -12.5449 -12.5449 -12.2273 -12.2273 -12.2182 -12.2182 -12.1611 -12.1611 -12.1546 -12.1546 -11.7839 -11.7839 -11.7547 -11.7547 -11.3454 -11.3454 -11.3312 -11.3312 -11.0795 -11.0795 -11.0557 -11.0557 -4.0866 -4.0866 -3.7964 -3.7964 -2.3794 -2.3794 -2.3386 -2.3386 -1.7317 -1.7317 -1.5903 -1.5903 -1.3975 -1.3975 -1.0450 -1.0450 -1.0125 -1.0125 -0.7237 -0.7237 -0.4830 -0.4830 -0.3593 -0.3593 -0.2846 -0.2846 0.0098 0.0098 0.1538 0.1538 0.3868 0.3868 0.5381 0.5381 0.6490 0.6490 0.7842 0.7842 0.8707 0.8707 0.9354 0.9354 1.0429 1.0429 1.2360 1.2360 1.3331 1.3331 1.3895 1.3895 1.5508 1.5508 1.6588 1.6588 1.7950 1.7950 3.3047 3.3047 5.2265 5.2265 5.5936 5.5936 6.9677 6.9677 7.7756 7.7756 7.9301 7.9301 8.0383 8.0383 8.3223 8.3223 8.6358 8.6358 8.8890 8.8891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1552-0.0155 ( 19036 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0108 -13.0108 -12.8987 -12.8987 -12.8823 -12.8823 -12.8503 -12.8503 -12.7363 -12.7363 -12.6487 -12.6487 -12.5580 -12.5580 -12.5384 -12.5384 -12.2310 -12.2310 -12.2153 -12.2153 -12.1587 -12.1587 -12.1561 -12.1561 -11.7827 -11.7827 -11.7558 -11.7558 -11.3386 -11.3386 -11.3143 -11.3143 -11.0780 -11.0780 -11.0579 -11.0579 -4.1207 -4.1207 -3.7896 -3.7896 -2.4202 -2.4202 -2.3529 -2.3529 -1.6809 -1.6809 -1.6010 -1.6010 -1.3852 -1.3852 -1.2160 -1.2160 -1.0339 -1.0339 -0.6679 -0.6679 -0.5149 -0.5149 -0.3218 -0.3218 -0.1809 -0.1809 -0.0640 -0.0640 0.2826 0.2826 0.3876 0.3876 0.4658 0.4658 0.7283 0.7283 0.7835 0.7835 0.8989 0.8989 0.9495 0.9495 1.0658 1.0658 1.1874 1.1874 1.3169 1.3169 1.3872 1.3872 1.5706 1.5706 1.6852 1.6852 1.7903 1.7903 3.3173 3.3173 5.2769 5.2769 5.5064 5.5064 7.1558 7.1558 7.3829 7.3829 7.8366 7.8366 8.0040 8.0040 8.4078 8.4078 8.6560 8.6560 9.0350 9.0350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1552 0.3327 ( 18987 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0119 -13.0119 -12.8988 -12.8988 -12.8820 -12.8820 -12.8495 -12.8495 -12.7287 -12.7287 -12.6455 -12.6455 -12.5553 -12.5553 -12.5375 -12.5375 -12.2277 -12.2277 -12.2156 -12.2156 -12.1605 -12.1605 -12.1553 -12.1553 -11.7818 -11.7818 -11.7572 -11.7572 -11.3624 -11.3624 -11.3197 -11.3197 -11.0773 -11.0773 -11.0565 -11.0565 -4.1084 -4.1084 -3.7622 -3.7622 -2.3902 -2.3902 -2.3569 -2.3569 -1.6763 -1.6763 -1.6165 -1.6165 -1.3748 -1.3748 -1.0930 -1.0930 -0.8949 -0.8949 -0.7473 -0.7473 -0.4992 -0.4992 -0.4388 -0.4388 -0.2256 -0.2256 -0.1450 -0.1450 0.1645 0.1645 0.4230 0.4230 0.4763 0.4763 0.6568 0.6568 0.7864 0.7864 0.9302 0.9302 1.0324 1.0324 1.1183 1.1183 1.1917 1.1917 1.2392 1.2392 1.4104 1.4104 1.5458 1.5458 1.6731 1.6731 1.7785 1.7785 3.3363 3.3363 5.2027 5.2027 5.6250 5.6250 7.0363 7.0363 7.5837 7.5837 7.8144 7.8144 7.9297 7.9297 8.2590 8.2590 8.6624 8.6624 8.9793 8.9793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1552-0.3636 ( 18987 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0120 -13.0120 -12.8971 -12.8971 -12.8835 -12.8835 -12.8456 -12.8456 -12.7217 -12.7217 -12.6522 -12.6522 -12.5540 -12.5540 -12.5449 -12.5449 -12.2273 -12.2273 -12.2182 -12.2182 -12.1611 -12.1611 -12.1546 -12.1546 -11.7839 -11.7839 -11.7547 -11.7547 -11.3454 -11.3454 -11.3312 -11.3312 -11.0795 -11.0795 -11.0557 -11.0557 -4.0866 -4.0866 -3.7964 -3.7964 -2.3794 -2.3794 -2.3386 -2.3386 -1.7317 -1.7317 -1.5903 -1.5903 -1.3975 -1.3975 -1.0450 -1.0450 -1.0125 -1.0125 -0.7237 -0.7237 -0.4830 -0.4830 -0.3593 -0.3593 -0.2846 -0.2846 0.0098 0.0098 0.1538 0.1538 0.3868 0.3868 0.5381 0.5381 0.6490 0.6490 0.7842 0.7842 0.8707 0.8707 0.9354 0.9354 1.0429 1.0429 1.2360 1.2360 1.3331 1.3331 1.3895 1.3895 1.5508 1.5508 1.6588 1.6588 1.7950 1.7950 3.3047 3.3047 5.2265 5.2265 5.5936 5.5936 6.9677 6.9677 7.7756 7.7756 7.9301 7.9301 8.0383 8.0383 8.3223 8.3223 8.6358 8.6358 8.8891 8.8891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2125-0.0309 ( 18997 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0105 -13.0105 -12.8965 -12.8965 -12.8772 -12.8772 -12.8511 -12.8511 -12.7294 -12.7294 -12.6601 -12.6601 -12.5563 -12.5563 -12.5394 -12.5394 -12.2322 -12.2322 -12.2121 -12.2121 -12.1623 -12.1623 -12.1539 -12.1539 -11.7840 -11.7840 -11.7440 -11.7440 -11.3391 -11.3391 -11.3303 -11.3303 -11.1099 -11.1099 -11.0301 -11.0301 -4.0684 -4.0684 -3.7961 -3.7961 -2.4670 -2.4670 -2.3196 -2.3196 -1.6788 -1.6788 -1.6610 -1.6610 -1.4732 -1.4732 -1.1940 -1.1940 -0.9699 -0.9699 -0.6241 -0.6241 -0.3816 -0.3816 -0.2606 -0.2606 -0.1993 -0.1993 0.0998 0.0998 0.1563 0.1563 0.3536 0.3536 0.4544 0.4544 0.5046 0.5046 0.6427 0.6427 0.7816 0.7816 0.9095 0.9095 1.1467 1.1467 1.2137 1.2137 1.3147 1.3147 1.4994 1.4994 1.6442 1.6442 1.7288 1.7288 1.7960 1.7960 3.3583 3.3583 5.3949 5.3949 5.5913 5.5913 7.3075 7.3075 7.3427 7.3427 7.5964 7.5964 8.1034 8.1034 8.1450 8.1450 8.3113 8.3113 8.7928 8.7928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2125 0.3172 ( 19011 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0108 -13.0108 -12.8984 -12.8984 -12.8745 -12.8745 -12.8618 -12.8618 -12.7264 -12.7264 -12.6500 -12.6500 -12.5503 -12.5503 -12.5316 -12.5316 -12.2268 -12.2268 -12.2109 -12.2109 -12.1606 -12.1606 -12.1566 -12.1566 -11.7793 -11.7793 -11.7486 -11.7486 -11.3826 -11.3826 -11.3214 -11.3214 -11.1068 -11.1068 -11.0339 -11.0339 -4.0644 -4.0644 -3.7365 -3.7365 -2.4558 -2.4558 -2.3646 -2.3646 -1.7628 -1.7628 -1.5695 -1.5695 -1.3720 -1.3720 -0.9724 -0.9724 -0.8314 -0.8314 -0.7565 -0.7565 -0.4602 -0.4602 -0.3836 -0.3836 -0.2680 -0.2680 -0.1814 -0.1814 0.0813 0.0813 0.3556 0.3556 0.4238 0.4238 0.6165 0.6165 0.7587 0.7587 0.7900 0.7900 0.9417 0.9417 1.1153 1.1153 1.2578 1.2578 1.3623 1.3623 1.5437 1.5437 1.5695 1.5695 1.7150 1.7150 1.7486 1.7486 3.3978 3.3978 5.3104 5.3104 5.6515 5.6515 7.3373 7.3373 7.3948 7.3948 7.5863 7.5863 7.7203 7.7203 8.1382 8.1382 8.6813 8.6813 8.7386 8.7386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2125-0.3790 ( 18993 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0109 -13.0109 -12.8970 -12.8970 -12.8769 -12.8769 -12.8514 -12.8514 -12.7176 -12.7176 -12.6598 -12.6598 -12.5496 -12.5496 -12.5437 -12.5437 -12.2262 -12.2262 -12.2155 -12.2155 -12.1634 -12.1634 -12.1537 -12.1537 -11.7823 -11.7823 -11.7455 -11.7455 -11.3710 -11.3710 -11.3228 -11.3228 -11.1091 -11.1091 -11.0333 -11.0333 -4.0524 -4.0524 -3.7649 -3.7649 -2.4439 -2.4439 -2.3243 -2.3243 -1.7167 -1.7167 -1.6577 -1.6577 -1.4646 -1.4646 -1.0017 -1.0017 -0.9222 -0.9222 -0.7188 -0.7188 -0.4224 -0.4224 -0.2905 -0.2905 -0.2176 -0.2176 0.0016 0.0016 0.1227 0.1227 0.3579 0.3579 0.4048 0.4048 0.5052 0.5052 0.6804 0.6804 0.7903 0.7903 0.9879 0.9879 1.0777 1.0777 1.2957 1.2957 1.4075 1.4075 1.4526 1.4526 1.5569 1.5569 1.6982 1.6982 1.7632 1.7632 3.3594 3.3594 5.2850 5.2850 5.6638 5.6638 7.0973 7.0973 7.5164 7.5164 7.8405 7.8405 8.1743 8.1743 8.2565 8.2565 8.3452 8.3452 8.5820 8.5820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5229 0.0000 ( 19002 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0016 -13.0016 -12.9016 -12.9016 -12.8809 -12.8809 -12.8474 -12.8474 -12.7256 -12.7256 -12.6576 -12.6576 -12.5557 -12.5557 -12.5458 -12.5458 -12.2265 -12.2265 -12.2200 -12.2200 -12.1617 -12.1617 -12.1540 -12.1540 -11.7898 -11.7898 -11.7494 -11.7494 -11.3417 -11.3417 -11.3218 -11.3218 -11.1035 -11.1035 -11.0368 -11.0368 -4.0638 -4.0638 -3.7713 -3.7713 -2.4234 -2.4234 -2.3422 -2.3422 -1.7322 -1.7322 -1.5683 -1.5683 -1.4151 -1.4151 -1.1101 -1.1101 -1.0748 -1.0748 -0.6508 -0.6508 -0.4248 -0.4248 -0.3582 -0.3582 -0.1895 -0.1895 0.0100 0.0100 0.2292 0.2292 0.3542 0.3542 0.4210 0.4210 0.5193 0.5193 0.7727 0.7727 0.8988 0.8988 0.9914 0.9914 1.0466 1.0466 1.1663 1.1663 1.2281 1.2281 1.4099 1.4099 1.5582 1.5582 1.6979 1.6979 1.7796 1.7796 3.2983 3.2983 5.5209 5.5209 5.6510 5.6510 7.0814 7.0814 7.6314 7.6314 7.7253 7.7253 8.1170 8.1170 8.4760 8.4760 8.4960 8.4960 9.0642 9.0642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5229 0.3481 ( 18986 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0028 -13.0028 -12.9017 -12.9017 -12.8813 -12.8813 -12.8527 -12.8527 -12.7189 -12.7189 -12.6523 -12.6523 -12.5513 -12.5513 -12.5395 -12.5395 -12.2239 -12.2239 -12.2171 -12.2171 -12.1606 -12.1606 -12.1563 -12.1563 -11.7867 -11.7867 -11.7527 -11.7527 -11.3659 -11.3659 -11.3288 -11.3288 -11.1039 -11.1039 -11.0379 -11.0379 -4.0358 -4.0358 -3.7435 -3.7435 -2.4044 -2.4044 -2.3512 -2.3512 -1.7546 -1.7546 -1.5814 -1.5814 -1.3428 -1.3428 -0.9647 -0.9647 -0.8932 -0.8932 -0.7811 -0.7811 -0.5256 -0.5256 -0.3803 -0.3803 -0.2596 -0.2596 -0.1093 -0.1093 0.0533 0.0533 0.3168 0.3168 0.4446 0.4446 0.6279 0.6279 0.7500 0.7500 0.8850 0.8850 1.0123 1.0123 1.0881 1.0881 1.1778 1.1778 1.2770 1.2770 1.4403 1.4403 1.5258 1.5258 1.6859 1.6859 1.7648 1.7648 3.3243 3.3243 5.4132 5.4132 5.6911 5.6911 7.2436 7.2436 7.6214 7.6214 7.7850 7.7850 8.0412 8.0412 8.3833 8.3833 8.5758 8.5758 8.8245 8.8245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5229-0.3481 ( 18986 PWs) bands (ev): -81.5180 -81.5180 -50.3878 -50.3878 -46.2062 -46.2062 -45.5118 -45.5118 -13.0028 -13.0028 -12.9017 -12.9017 -12.8813 -12.8813 -12.8527 -12.8527 -12.7189 -12.7189 -12.6523 -12.6523 -12.5513 -12.5513 -12.5395 -12.5395 -12.2239 -12.2239 -12.2171 -12.2171 -12.1606 -12.1606 -12.1563 -12.1563 -11.7867 -11.7867 -11.7527 -11.7527 -11.3659 -11.3659 -11.3288 -11.3288 -11.1039 -11.1039 -11.0379 -11.0379 -4.0358 -4.0358 -3.7435 -3.7435 -2.4044 -2.4044 -2.3512 -2.3512 -1.7546 -1.7546 -1.5814 -1.5814 -1.3428 -1.3428 -0.9647 -0.9647 -0.8932 -0.8932 -0.7811 -0.7811 -0.5256 -0.5256 -0.3803 -0.3803 -0.2596 -0.2596 -0.1093 -0.1093 0.0533 0.0533 0.3168 0.3168 0.4446 0.4446 0.6279 0.6279 0.7500 0.7500 0.8850 0.8850 1.0123 1.0123 1.0881 1.0881 1.1778 1.1778 1.2770 1.2770 1.4403 1.4403 1.5258 1.5258 1.6859 1.6859 1.7648 1.7648 3.3243 3.3243 5.4132 5.4132 5.6911 5.6911 7.2436 7.2436 7.6214 7.6214 7.7850 7.7850 8.0412 8.0412 8.3833 8.3833 8.5758 8.5758 8.8245 8.8245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.7185 ev ! total energy = -840.69086242 Ry Harris-Foulkes estimate = -840.69086242 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -641.90221429 Ry hartree contribution = 366.10755427 Ry xc contribution = -187.34910354 Ry ewald contribution = -377.54709885 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Ga2PdBr8.save init_run : 5.72s CPU 5.97s WALL ( 1 calls) electrons : 90.85s CPU 94.44s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.22s WALL ( 1 calls) potinit : 0.22s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 73.86s CPU 74.67s WALL ( 11 calls) sum_band : 14.02s CPU 15.42s WALL ( 11 calls) v_of_rho : 0.26s CPU 0.27s WALL ( 11 calls) v_h : 0.03s CPU 0.02s WALL ( 11 calls) v_xc : 0.23s CPU 0.24s WALL ( 11 calls) newd : 2.60s CPU 4.05s WALL ( 11 calls) mix_rho : 0.17s CPU 0.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 322 calls) cegterg : 71.78s CPU 72.50s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.72s WALL ( 154 calls) addusdens : 2.30s CPU 3.55s WALL ( 11 calls) Called by *egterg: h_psi : 47.98s CPU 48.62s WALL ( 606 calls) s_psi : 2.40s CPU 2.47s WALL ( 606 calls) g_psi : 0.12s CPU 0.10s WALL ( 438 calls) cdiaghg : 13.00s CPU 13.04s WALL ( 578 calls) cegterg:over : 3.60s CPU 3.60s WALL ( 438 calls) cegterg:upda : 2.66s CPU 2.67s WALL ( 438 calls) cegterg:last : 1.20s CPU 1.21s WALL ( 154 calls) cdiaghg:chol : 0.60s CPU 0.61s WALL ( 578 calls) cdiaghg:inve : 0.47s CPU 0.43s WALL ( 578 calls) cdiaghg:para : 0.87s CPU 0.88s WALL ( 1156 calls) Called by h_psi: h_psi:vloc : 42.08s CPU 42.70s WALL ( 606 calls) h_psi:vnl : 5.76s CPU 5.76s WALL ( 606 calls) add_vuspsi : 2.70s CPU 2.67s WALL ( 606 calls) General routines calbec : 4.24s CPU 4.27s WALL ( 760 calls) fft : 0.75s CPU 0.77s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 46.71s CPU 47.28s WALL ( 226744 calls) interpolate : 0.20s CPU 0.22s WALL ( 88 calls) Parallel routines fft_scatter : 28.58s CPU 28.73s WALL ( 227167 calls) PWSCF : 1m44.05s CPU 1m51.89s WALL This run was terminated on: 4:23:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=