Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:25 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 43 21 6 3108 1026 154 Max 44 22 7 3117 1049 161 Sum 3149 1517 435 224191 74719 11415 bravais-lattice index = 14 lattice parameter (alat) = 8.0691 a.u. unit-cell volume = 1564.9912 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 50.0000 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)= 8.069130 celldm(2)= 1.459016 celldm(3)= 2.042155 celldm(4)= 0.023211 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 1.459016 0.000000 ) a(3) = ( 0.000000 0.047400 2.041604 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.685393 -0.015913 ) b(3) = ( 0.000000 0.000000 0.489811 ) 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 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. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 1.00) Br 7.00 79.90400 Br( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1632703), wk = 0.0277778 k( 3) = ( 0.0000000 0.1713483 -0.0039782), wk = 0.0277778 k( 4) = ( 0.0000000 0.1713483 0.1592921), wk = 0.0277778 k( 5) = ( 0.0000000 0.1713483 -0.1672485), wk = 0.0277778 k( 6) = ( 0.0000000 -0.3426966 0.0079564), wk = 0.0138889 k( 7) = ( 0.0000000 -0.3426966 0.1712267), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0000000 0.1632703), wk = 0.0555556 k( 10) = ( 0.1666667 0.1713483 -0.0039782), wk = 0.0555556 k( 11) = ( 0.1666667 0.1713483 0.1592921), wk = 0.0555556 k( 12) = ( 0.1666667 0.1713483 -0.1672485), wk = 0.0555556 k( 13) = ( 0.1666667 -0.3426966 0.0079564), wk = 0.0277778 k( 14) = ( 0.1666667 -0.3426966 0.1712267), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( 0.3333333 -0.0000000 0.1632703), wk = 0.0555556 k( 17) = ( 0.3333333 0.1713483 -0.0039782), wk = 0.0555556 k( 18) = ( 0.3333333 0.1713483 0.1592921), wk = 0.0555556 k( 19) = ( 0.3333333 0.1713483 -0.1672485), wk = 0.0555556 k( 20) = ( 0.3333333 -0.3426966 0.0079564), wk = 0.0277778 k( 21) = ( 0.3333333 -0.3426966 0.1712267), wk = 0.0555556 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 23) = ( -0.5000000 0.0000000 0.1632703), wk = 0.0277778 k( 24) = ( -0.5000000 0.1713483 -0.0039782), wk = 0.0277778 k( 25) = ( -0.5000000 0.1713483 0.1592921), wk = 0.0277778 k( 26) = ( -0.5000000 0.1713483 -0.1672485), wk = 0.0277778 k( 27) = ( -0.5000000 -0.3426966 0.0079564), wk = 0.0138889 k( 28) = ( -0.5000000 -0.3426966 0.1712267), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0555556 k( 11) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0555556 k( 12) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0555556 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0555556 k( 18) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 19) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 20) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 21) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 23) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0277778 k( 25) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 26) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0277778 k( 27) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 28) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 224191 G-vectors FFT dimensions: ( 54, 80, 108) Smooth grid: 74719 G-vectors FFT dimensions: ( 40, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 282, 60) NL pseudopotentials 0.35 Mb ( 141, 164) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3116) G-vector shells 0.02 Mb ( 3038) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 282, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.30 Mb ( 164, 2, 60) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 49.99973, renormalised to 50.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 66.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.9 secs total energy = -300.44797256 Ry Harris-Foulkes estimate = -300.82913402 Ry estimated scf accuracy < 0.46184846 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-04, avg # of iterations = 3.0 total cpu time spent up to now is 24.3 secs total energy = -300.40626427 Ry Harris-Foulkes estimate = -301.09263940 Ry estimated scf accuracy < 1.80814308 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-04, avg # of iterations = 2.6 total cpu time spent up to now is 30.6 secs total energy = -300.70136188 Ry Harris-Foulkes estimate = -300.76014258 Ry estimated scf accuracy < 0.17282250 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 1.9 total cpu time spent up to now is 35.8 secs total energy = -300.73802090 Ry Harris-Foulkes estimate = -300.74235125 Ry estimated scf accuracy < 0.01487488 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 3.0 total cpu time spent up to now is 42.6 secs total energy = -300.74094864 Ry Harris-Foulkes estimate = -300.74161424 Ry estimated scf accuracy < 0.00203960 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 3.4 total cpu time spent up to now is 49.4 secs total energy = -300.74139597 Ry Harris-Foulkes estimate = -300.74142596 Ry estimated scf accuracy < 0.00010242 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 4.4 total cpu time spent up to now is 58.9 secs total energy = -300.74146486 Ry Harris-Foulkes estimate = -300.74146880 Ry estimated scf accuracy < 0.00001143 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 64.8 secs total energy = -300.74146698 Ry Harris-Foulkes estimate = -300.74146731 Ry estimated scf accuracy < 0.00000109 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 2.9 total cpu time spent up to now is 71.2 secs total energy = -300.74146710 Ry Harris-Foulkes estimate = -300.74146721 Ry estimated scf accuracy < 0.00000039 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-10, avg # of iterations = 2.6 total cpu time spent up to now is 76.9 secs total energy = -300.74146713 Ry Harris-Foulkes estimate = -300.74146715 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 4.0 total cpu time spent up to now is 85.6 secs total energy = -300.74146715 Ry Harris-Foulkes estimate = -300.74146716 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 91.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9313 PWs) bands (ev): -13.0914 -13.0914 -12.7026 -12.7026 -9.9628 -9.9628 -9.8200 -9.8200 -5.9619 -5.9619 -5.7316 -5.7316 -5.4894 -5.4894 -5.4606 -5.4606 -4.5634 -4.5634 -4.2727 -4.2727 -3.9745 -3.9745 -3.8936 -3.8936 -3.5510 -3.5510 -3.5359 -3.5359 -2.5067 -2.5067 -2.4222 -2.4222 -1.3357 -1.3357 -0.4250 -0.4250 -0.0955 -0.0955 -0.0449 -0.0449 0.3978 0.3978 0.6882 0.6882 1.0821 1.0821 1.2016 1.2016 1.3776 1.3776 1.6612 1.6612 3.8826 3.8826 4.6302 4.6302 5.9192 5.9192 6.2902 6.2902 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 0.1976 0.1976 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 0.1633 ( 9324 PWs) bands (ev): -13.0909 -13.0909 -12.7028 -12.7028 -9.9955 -9.9955 -9.7855 -9.7855 -5.9246 -5.9246 -5.7722 -5.7722 -5.4884 -5.4884 -5.4617 -5.4617 -4.5262 -4.5262 -4.3383 -4.3383 -3.9700 -3.9700 -3.8938 -3.8938 -3.5501 -3.5501 -3.5375 -3.5375 -2.4999 -2.4999 -2.4544 -2.4544 -1.0589 -1.0589 -0.4633 -0.4633 -0.3416 -0.3416 0.0526 0.0526 0.3817 0.3817 0.6726 0.6726 0.9907 0.9907 1.1637 1.1637 1.2953 1.2953 1.7453 1.7453 4.2161 4.2161 4.6217 4.6217 5.8271 5.8271 6.3639 6.3639 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 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1713-0.0040 ( 9339 PWs) bands (ev): -13.0349 -13.0349 -12.7591 -12.7591 -9.9844 -9.9844 -9.8139 -9.8139 -5.9141 -5.9141 -5.7705 -5.7705 -5.4867 -5.4867 -5.4591 -5.4591 -4.4891 -4.4891 -4.3633 -4.3633 -3.9640 -3.9640 -3.8854 -3.8854 -3.5467 -3.5467 -3.5365 -3.5365 -2.4948 -2.4948 -2.3637 -2.3637 -1.0958 -1.0958 -0.5340 -0.5340 -0.3904 -0.3904 -0.1425 -0.1425 0.2844 0.2844 0.5211 0.5211 1.1653 1.1653 1.3070 1.3070 1.3709 1.3709 1.6988 1.6988 4.3878 4.3878 4.5798 4.5798 6.1123 6.1123 6.5972 6.5972 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 0.9780 0.9780 0.2882 0.2882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1713 0.1593 ( 9345 PWs) bands (ev): -13.0349 -13.0349 -12.7590 -12.7590 -9.9754 -9.9754 -9.8244 -9.8244 -5.9396 -5.9396 -5.7433 -5.7433 -5.4860 -5.4860 -5.4600 -5.4600 -4.5250 -4.5250 -4.3032 -4.3032 -3.9623 -3.9623 -3.8857 -3.8857 -3.5460 -3.5460 -3.5373 -3.5373 -2.5123 -2.5123 -2.3429 -2.3429 -1.2791 -1.2791 -0.6088 -0.6088 -0.2210 -0.2210 -0.0529 -0.0529 0.3584 0.3584 0.5559 0.5559 0.9633 0.9633 1.3152 1.3152 1.4511 1.4511 1.6742 1.6742 4.2427 4.2427 4.7880 4.7880 6.0324 6.0324 6.7604 6.7604 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 0.9605 0.9605 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1713-0.1672 ( 9325 PWs) bands (ev): -13.0345 -13.0345 -12.7592 -12.7592 -10.0092 -10.0092 -9.7875 -9.7875 -5.8994 -5.8994 -5.7904 -5.7904 -5.4858 -5.4858 -5.4602 -5.4602 -4.4923 -4.4923 -4.3639 -4.3639 -3.9615 -3.9615 -3.8857 -3.8857 -3.5459 -3.5459 -3.5375 -3.5375 -2.5250 -2.5250 -2.3344 -2.3344 -1.0048 -1.0048 -0.7170 -0.7170 -0.2481 -0.2481 -0.0314 -0.0314 0.2476 0.2476 0.5092 0.5092 0.9453 0.9453 1.2557 1.2557 1.3914 1.3914 1.7601 1.7601 4.3529 4.3529 4.8391 4.8391 6.1324 6.1324 6.7710 6.7710 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 0.9995 0.9995 0.0820 0.0820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3427 0.0080 ( 9324 PWs) bands (ev): -12.9082 -12.9082 -12.8858 -12.8858 -10.0130 -10.0130 -9.7992 -9.7992 -5.8692 -5.8692 -5.8137 -5.8137 -5.4840 -5.4840 -5.4576 -5.4576 -4.4405 -4.4405 -4.4107 -4.4107 -3.9533 -3.9533 -3.8765 -3.8765 -3.5405 -3.5405 -3.5383 -3.5383 -2.4821 -2.4821 -2.2301 -2.2301 -0.9599 -0.9599 -0.9536 -0.9536 -0.3712 -0.3712 0.0163 0.0163 0.0860 0.0860 0.2727 0.2727 1.2286 1.2286 1.3452 1.3452 1.4065 1.4065 1.7533 1.7533 4.4862 4.4862 5.0755 5.0755 6.1771 6.1771 6.7751 6.7751 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 0.9999 0.9999 0.7272 0.7272 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3427 0.1712 ( 9324 PWs) bands (ev): -12.9082 -12.9082 -12.8858 -12.8858 -9.9845 -9.9845 -9.8311 -9.8311 -5.9066 -5.9066 -5.7677 -5.7677 -5.4832 -5.4832 -5.4583 -5.4583 -4.4643 -4.4643 -4.3666 -4.3666 -3.9510 -3.9510 -3.8768 -3.8768 -3.5405 -3.5405 -3.5384 -3.5384 -2.4836 -2.4836 -2.2977 -2.2977 -1.0987 -1.0987 -0.7516 -0.7516 -0.4914 -0.4914 0.0862 0.0862 0.1109 0.1109 0.4496 0.4496 0.9832 0.9832 1.3224 1.3224 1.5427 1.5427 1.6812 1.6812 4.5930 4.5930 4.8843 4.8843 6.3824 6.3824 7.0129 7.0129 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 0.9345 0.9345 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 = 0.1667-0.0000-0.0000 ( 9346 PWs) bands (ev): -13.0518 -13.0518 -12.7132 -12.7132 -9.9361 -9.9361 -9.8116 -9.8116 -5.9475 -5.9475 -5.7477 -5.7477 -5.4840 -5.4840 -5.4546 -5.4546 -4.5498 -4.5498 -4.2978 -4.2978 -3.9686 -3.9686 -3.9003 -3.9003 -3.5576 -3.5576 -3.5027 -3.5027 -2.4192 -2.4192 -2.3226 -2.3226 -1.2795 -1.2795 -0.6452 -0.6452 -0.1621 -0.1621 -0.0674 -0.0674 0.2547 0.2547 0.4854 0.4854 1.0683 1.0683 1.1055 1.1055 1.3229 1.3229 1.4685 1.4685 4.1340 4.1340 4.6832 4.6832 6.2182 6.2182 6.4725 6.4725 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 0.9324 0.9324 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1633 ( 9330 PWs) bands (ev): -13.0513 -13.0513 -12.7134 -12.7134 -9.9647 -9.9647 -9.7817 -9.7817 -5.9145 -5.9145 -5.7828 -5.7828 -5.4834 -5.4834 -5.4551 -5.4551 -4.5162 -4.5162 -4.3516 -4.3516 -3.9655 -3.9655 -3.9004 -3.9004 -3.5566 -3.5566 -3.5035 -3.5035 -2.4150 -2.4150 -2.3466 -2.3466 -1.0703 -1.0703 -0.7025 -0.7025 -0.3323 -0.3323 -0.0278 -0.0278 0.2723 0.2723 0.5003 0.5003 1.0506 1.0506 1.0742 1.0742 1.2286 1.2286 1.5366 1.5366 4.3459 4.3459 4.6459 4.6459 6.1282 6.1282 6.5482 6.5482 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1713-0.0040 ( 9351 PWs) bands (ev): -13.0015 -13.0015 -12.7613 -12.7613 -9.9562 -9.9562 -9.8076 -9.8076 -5.9043 -5.9043 -5.7792 -5.7792 -5.4825 -5.4825 -5.4526 -5.4526 -4.4838 -4.4838 -4.3731 -4.3731 -3.9614 -3.9614 -3.8927 -3.8927 -3.5562 -3.5562 -3.5030 -3.5030 -2.4426 -2.4426 -2.3018 -2.3018 -1.0650 -1.0650 -0.6132 -0.6132 -0.5064 -0.5064 -0.2456 -0.2456 0.1484 0.1484 0.5823 0.5823 1.0967 1.0967 1.2485 1.2485 1.3078 1.3078 1.4848 1.4848 4.5112 4.5112 4.6525 4.6525 6.3413 6.3413 6.6805 6.6805 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 0.9997 0.9997 0.9766 0.9766 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1713 0.1593 ( 9334 PWs) bands (ev): -13.0015 -13.0015 -12.7612 -12.7612 -9.9482 -9.9482 -9.8166 -9.8166 -5.9269 -5.9269 -5.7561 -5.7561 -5.4818 -5.4818 -5.4530 -5.4530 -4.5175 -4.5175 -4.3227 -4.3227 -3.9592 -3.9592 -3.8929 -3.8929 -3.5549 -3.5549 -3.5032 -3.5032 -2.4585 -2.4585 -2.2851 -2.2851 -1.2119 -1.2119 -0.6409 -0.6409 -0.4128 -0.4128 -0.1861 -0.1861 0.2166 0.2166 0.6105 0.6105 0.9332 0.9332 1.2255 1.2255 1.3330 1.3330 1.5613 1.5613 4.3989 4.3989 4.8157 4.8157 6.2674 6.2674 6.7559 6.7560 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 0.9999 0.9999 0.8675 0.8675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1713-0.1672 ( 9307 PWs) bands (ev): -13.0012 -13.0012 -12.7613 -12.7613 -9.9780 -9.9780 -9.7846 -9.7846 -5.8911 -5.8911 -5.7963 -5.7963 -5.4818 -5.4818 -5.4532 -5.4532 -4.4875 -4.4875 -4.3720 -4.3720 -3.9594 -3.9594 -3.8928 -3.8928 -3.5546 -3.5546 -3.5036 -3.5036 -2.4636 -2.4636 -2.2825 -2.2825 -1.0113 -1.0113 -0.7416 -0.7416 -0.4616 -0.4616 -0.1050 -0.1050 0.1006 0.1006 0.6084 0.6084 0.9823 0.9823 1.1238 1.1238 1.3526 1.3526 1.5628 1.5628 4.4443 4.4443 4.7917 4.7917 6.3492 6.3492 6.8227 6.8227 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 0.6088 0.6088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3427 0.0080 ( 9362 PWs) bands (ev): -12.8900 -12.8900 -12.8705 -12.8705 -9.9827 -9.9827 -9.7960 -9.7960 -5.8632 -5.8632 -5.8144 -5.8144 -5.4809 -5.4809 -5.4506 -5.4506 -4.4420 -4.4420 -4.4119 -4.4119 -3.9532 -3.9532 -3.8842 -3.8842 -3.5533 -3.5533 -3.5033 -3.5033 -2.4175 -2.4175 -2.2844 -2.2844 -0.9743 -0.9743 -0.8996 -0.8996 -0.4349 -0.4349 -0.3360 -0.3360 0.1669 0.1669 0.4516 0.4516 1.1033 1.1033 1.3211 1.3211 1.3673 1.3673 1.5355 1.5355 4.5328 4.5328 5.0086 5.0086 6.4635 6.4635 6.8691 6.8691 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 0.9404 0.9404 0.3458 0.3458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3427 0.1712 ( 9354 PWs) bands (ev): -12.8900 -12.8900 -12.8706 -12.8706 -9.9575 -9.9575 -9.8238 -9.8238 -5.8967 -5.8967 -5.7754 -5.7754 -5.4800 -5.4800 -5.4509 -5.4509 -4.4632 -4.4632 -4.3775 -4.3775 -3.9502 -3.9502 -3.8846 -3.8846 -3.5522 -3.5522 -3.5034 -3.5034 -2.4206 -2.4206 -2.3272 -2.3272 -1.0501 -1.0501 -0.8387 -0.8387 -0.5160 -0.5160 -0.1602 -0.1602 0.1671 0.1671 0.5208 0.5208 0.9949 0.9949 1.2023 1.2023 1.3748 1.3748 1.6060 1.6060 4.6537 4.6537 4.8989 4.8989 6.4999 6.4999 6.9772 6.9772 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 0.2334 0.2334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 9348 PWs) bands (ev): -12.9520 -12.9520 -12.7543 -12.7543 -9.8746 -9.8746 -9.8017 -9.8017 -5.9074 -5.9074 -5.7918 -5.7918 -5.4704 -5.4704 -5.4489 -5.4489 -4.5098 -4.5098 -4.3640 -4.3640 -3.9548 -3.9548 -3.9184 -3.9184 -3.5364 -3.5364 -3.4795 -3.4795 -2.1825 -2.1825 -2.0859 -2.0859 -1.1648 -1.1648 -0.9848 -0.9848 -0.3581 -0.3581 -0.2614 -0.2614 -0.0322 -0.0322 0.2144 0.2144 0.8823 0.8823 0.8882 0.8882 1.2974 1.2974 1.3447 1.3447 4.6123 4.6123 4.8078 4.8078 5.9125 5.9125 6.3426 6.3426 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 0.9890 0.9890 0.7356 0.7356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1633 ( 9352 PWs) bands (ev): -12.9517 -12.9517 -12.7545 -12.7545 -9.8916 -9.8916 -9.7845 -9.7845 -5.8875 -5.8875 -5.8117 -5.8117 -5.4701 -5.4701 -5.4487 -5.4487 -4.4873 -4.4873 -4.3904 -4.3904 -3.9534 -3.9534 -3.9178 -3.9178 -3.5350 -3.5350 -3.4787 -3.4787 -2.1811 -2.1811 -2.0980 -2.0980 -1.1617 -1.1617 -1.0271 -1.0271 -0.4099 -0.4099 -0.2068 -0.2068 0.0463 0.0463 0.2351 0.2351 0.8304 0.8304 0.9892 0.9892 1.2275 1.2275 1.3262 1.3262 4.6206 4.6206 4.7376 4.7376 6.0249 6.0249 6.4047 6.4047 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 0.9999 0.9999 0.9155 0.9155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1713-0.0040 ( 9352 PWs) bands (ev): -12.9199 -12.9199 -12.7796 -12.7796 -9.8905 -9.8905 -9.8034 -9.8034 -5.8781 -5.8781 -5.8049 -5.8049 -5.4698 -5.4698 -5.4465 -5.4465 -4.4681 -4.4681 -4.4016 -4.4016 -3.9517 -3.9517 -3.9116 -3.9116 -3.5399 -3.5399 -3.4802 -3.4802 -2.3313 -2.3313 -2.1689 -2.1689 -1.0746 -1.0746 -0.7785 -0.7785 -0.6655 -0.6655 -0.3285 -0.3285 0.0548 0.0548 0.4373 0.4373 0.8919 0.8919 1.0124 1.0124 1.2767 1.2767 1.3209 1.3209 4.7408 4.7408 4.7980 4.7980 5.9373 5.9373 6.3206 6.3206 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 0.9976 0.9976 0.9408 0.9408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1713 0.1593 ( 9340 PWs) bands (ev): -12.9199 -12.9199 -12.7796 -12.7796 -9.8855 -9.8855 -9.8085 -9.8085 -5.8921 -5.8921 -5.7925 -5.7925 -5.4691 -5.4691 -5.4464 -5.4464 -4.4924 -4.4924 -4.3765 -4.3765 -3.9490 -3.9490 -3.9114 -3.9114 -3.5372 -3.5372 -3.4798 -3.4798 -2.3360 -2.3360 -2.1610 -2.1610 -1.0697 -1.0697 -0.8459 -0.8459 -0.5718 -0.5718 -0.3986 -0.3986 0.0877 0.0877 0.4578 0.4578 0.7856 0.7856 0.9772 0.9772 1.2755 1.2755 1.4699 1.4699 4.7114 4.7114 4.8472 4.8472 5.8359 5.8359 6.3300 6.3300 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 0.9978 0.9978 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1713-0.1672 ( 9351 PWs) bands (ev): -12.9198 -12.9198 -12.7797 -12.7797 -9.9035 -9.9035 -9.7901 -9.7901 -5.8699 -5.8699 -5.8143 -5.8143 -5.4692 -5.4692 -5.4464 -5.4464 -4.4712 -4.4712 -4.3989 -4.3989 -3.9504 -3.9504 -3.9115 -3.9115 -3.5374 -3.5374 -3.4794 -3.4794 -2.3413 -2.3413 -2.1638 -2.1638 -1.0325 -1.0325 -0.9023 -0.9023 -0.6791 -0.6791 -0.2685 -0.2685 0.0843 0.0843 0.5115 0.5115 0.8446 0.8446 1.0531 1.0531 1.1786 1.1786 1.3993 1.3993 4.6571 4.6571 4.7500 4.7500 5.9216 5.9216 6.3641 6.3641 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 0.0476 0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3427 0.0080 ( 9344 PWs) bands (ev): -12.8519 -12.8519 -12.8407 -12.8407 -9.9103 -9.9103 -9.8007 -9.8007 -5.8492 -5.8492 -5.8199 -5.8199 -5.4690 -5.4690 -5.4441 -5.4441 -4.4427 -4.4427 -4.4198 -4.4198 -3.9476 -3.9476 -3.9045 -3.9045 -3.5413 -3.5413 -3.4809 -3.4809 -2.3911 -2.3911 -2.2915 -2.2915 -1.0103 -1.0103 -0.8484 -0.8484 -0.6756 -0.6756 -0.4261 -0.4261 0.2652 0.2652 0.5379 0.5379 0.8888 0.8888 1.0794 1.0794 1.3102 1.3102 1.3329 1.3329 4.6530 4.6530 4.8731 4.8731 5.9707 5.9707 6.2797 6.2797 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 0.9722 0.9722 0.8689 0.8689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3427 0.1712 ( 9357 PWs) bands (ev): -12.8519 -12.8519 -12.8408 -12.8408 -9.8949 -9.8949 -9.8167 -9.8167 -5.8705 -5.8705 -5.7994 -5.7994 -5.4680 -5.4680 -5.4440 -5.4440 -4.4572 -4.4572 -4.4073 -4.4073 -3.9436 -3.9436 -3.9042 -3.9042 -3.5384 -3.5384 -3.4804 -3.4804 -2.3976 -2.3976 -2.2872 -2.2872 -1.0624 -1.0624 -0.8711 -0.8711 -0.6054 -0.6054 -0.3600 -0.3600 0.2670 0.2670 0.5073 0.5073 0.8600 0.8600 0.9384 0.9384 1.2584 1.2584 1.5190 1.5190 4.7568 4.7568 4.9008 4.9008 5.7558 5.7558 6.1927 6.1927 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 0.9994 0.9994 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 ( 9378 PWs) bands (ev): -12.8384 -12.8384 -12.8384 -12.8384 -9.8200 -9.8200 -9.8200 -9.8200 -5.8508 -5.8508 -5.8508 -5.8508 -5.4557 -5.4557 -5.4557 -5.4557 -4.4443 -4.4443 -4.4443 -4.4443 -3.9383 -3.9383 -3.9383 -3.9383 -3.4992 -3.4992 -3.4992 -3.4992 -1.9885 -1.9885 -1.9885 -1.9885 -1.0735 -1.0735 -1.0735 -1.0735 -0.5092 -0.5092 -0.5092 -0.5092 -0.0316 -0.0316 -0.0316 -0.0316 0.8049 0.8049 0.8049 0.8049 1.3127 1.3127 1.3127 1.3127 4.9189 4.9189 4.9189 4.9189 5.6865 5.6865 5.6865 5.6865 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 0.9669 0.9669 0.9669 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1633 ( 9382 PWs) bands (ev): -12.8383 -12.8383 -12.8383 -12.8383 -9.8203 -9.8203 -9.8202 -9.8202 -5.8508 -5.8508 -5.8499 -5.8499 -5.4557 -5.4557 -5.4548 -5.4548 -4.4433 -4.4433 -4.4409 -4.4409 -3.9386 -3.9386 -3.9355 -3.9355 -3.4975 -3.4975 -3.4974 -3.4974 -1.9955 -1.9955 -1.9948 -1.9948 -1.1691 -1.1691 -1.1668 -1.1668 -0.4187 -0.4187 -0.4097 -0.4097 0.0032 0.0032 0.0110 0.0110 0.8118 0.8118 0.8157 0.8157 1.2793 1.2793 1.2849 1.2849 4.8514 4.8514 4.8625 4.8625 5.7413 5.7413 5.7636 5.7636 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 0.9971 0.9971 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1713-0.0040 ( 9328 PWs) bands (ev): -12.8338 -12.8338 -12.8337 -12.8337 -9.8294 -9.8294 -9.8289 -9.8289 -5.8470 -5.8470 -5.8366 -5.8366 -5.4561 -5.4561 -5.4521 -5.4521 -4.4483 -4.4483 -4.4295 -4.4295 -3.9396 -3.9396 -3.9275 -3.9275 -3.5039 -3.5039 -3.5030 -3.5030 -2.2037 -2.2037 -2.1981 -2.1981 -0.9778 -0.9778 -0.9533 -0.9533 -0.5670 -0.5670 -0.4713 -0.4713 0.0968 0.0968 0.2047 0.2047 0.8471 0.8471 0.8664 0.8664 1.2727 1.2727 1.2832 1.2832 4.9168 4.9168 4.9280 4.9280 5.6474 5.6474 5.6475 5.6475 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 0.9982 0.9982 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1713 0.1593 ( 9346 PWs) bands (ev): -12.8338 -12.8338 -12.8337 -12.8337 -9.8293 -9.8293 -9.8288 -9.8288 -5.8475 -5.8475 -5.8387 -5.8387 -5.4548 -5.4548 -5.4525 -5.4525 -4.4499 -4.4499 -4.4354 -4.4354 -3.9353 -3.9353 -3.9293 -3.9293 -3.5019 -3.5019 -3.5010 -3.5010 -2.1964 -2.1964 -2.1903 -2.1903 -0.9213 -0.9213 -0.9082 -0.9082 -0.6325 -0.6325 -0.5710 -0.5710 0.1402 0.1402 0.2130 0.2130 0.7858 0.7858 0.7881 0.7881 1.3661 1.3661 1.3709 1.3709 4.8694 4.8694 4.8844 4.8844 5.6392 5.6392 5.6784 5.6784 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 0.3645 0.3645 0.2872 0.2872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1713-0.1672 ( 9346 PWs) bands (ev): -12.8338 -12.8338 -12.8337 -12.8337 -9.8296 -9.8296 -9.8291 -9.8291 -5.8462 -5.8462 -5.8373 -5.8373 -5.4547 -5.4547 -5.4523 -5.4523 -4.4461 -4.4461 -4.4310 -4.4310 -3.9362 -3.9362 -3.9298 -3.9298 -3.5020 -3.5020 -3.5006 -3.5006 -2.2073 -2.2073 -2.2017 -2.2017 -0.9951 -0.9951 -0.9828 -0.9828 -0.5948 -0.5948 -0.5299 -0.5299 0.2148 0.2148 0.2964 0.2964 0.8338 0.8338 0.8368 0.8368 1.2944 1.2944 1.2955 1.2955 4.8089 4.8089 4.8239 4.8239 5.6460 5.6460 5.6902 5.6902 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 0.9911 0.9911 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3427 0.0080 ( 9364 PWs) bands (ev): -12.8291 -12.8291 -12.8291 -12.8291 -9.8384 -9.8384 -9.8384 -9.8384 -5.8330 -5.8330 -5.8330 -5.8330 -5.4524 -5.4524 -5.4524 -5.4524 -4.4343 -4.4343 -4.4343 -4.4343 -3.9291 -3.9291 -3.9291 -3.9291 -3.5072 -3.5072 -3.5072 -3.5072 -2.3500 -2.3500 -2.3500 -2.3500 -0.9104 -0.9104 -0.9104 -0.9104 -0.6039 -0.6039 -0.6039 -0.6039 0.4304 0.4304 0.4304 0.4304 0.8673 0.8673 0.8673 0.8673 1.2836 1.2836 1.2836 1.2836 4.8014 4.8014 4.8014 4.8014 5.6347 5.6347 5.6347 5.6347 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 0.9960 0.9960 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3427 0.1712 ( 9338 PWs) bands (ev): -12.8292 -12.8292 -12.8292 -12.8292 -9.8381 -9.8381 -9.8381 -9.8381 -5.8354 -5.8354 -5.8346 -5.8346 -5.4523 -5.4523 -5.4513 -5.4513 -4.4404 -4.4404 -4.4381 -4.4381 -3.9283 -3.9283 -3.9247 -3.9247 -3.5047 -3.5047 -3.5044 -3.5044 -2.3414 -2.3414 -2.3411 -2.3411 -0.9367 -0.9367 -0.9246 -0.9246 -0.5780 -0.5780 -0.5609 -0.5609 0.4206 0.4206 0.4459 0.4459 0.7395 0.7395 0.7648 0.7648 1.3821 1.3821 1.3883 1.3883 4.8406 4.8406 4.8632 4.8632 5.4978 5.4978 5.5271 5.5271 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 0.1508 0.1508 0.1013 0.1013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.3586 ev ! total energy = -300.74146715 Ry Harris-Foulkes estimate = -300.74146715 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.36436666 Ry hartree contribution = 92.73871602 Ry xc contribution = -91.03055843 Ry ewald contribution = -166.08461070 Ry smearing contrib. (-TS) = -0.00064738 Ry convergence has been achieved in 12 iterations Writing output data file HgSBr.save init_run : 2.43s CPU 2.55s WALL ( 1 calls) electrons : 83.84s CPU 85.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.91s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 69.34s CPU 70.45s WALL ( 13 calls) sum_band : 12.73s CPU 12.87s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.10s WALL ( 13 calls) newd : 1.65s CPU 1.68s WALL ( 13 calls) mix_rho : 0.07s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.14s WALL ( 756 calls) cegterg : 67.20s CPU 68.04s WALL ( 364 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.64s WALL ( 364 calls) addusdens : 1.48s CPU 1.49s WALL ( 13 calls) Called by *egterg: h_psi : 48.36s CPU 49.12s WALL ( 1424 calls) s_psi : 1.76s CPU 1.79s WALL ( 1424 calls) g_psi : 0.09s CPU 0.06s WALL ( 1032 calls) cdiaghg : 13.51s CPU 13.59s WALL ( 1368 calls) cegterg:over : 1.96s CPU 1.96s WALL ( 1032 calls) cegterg:upda : 1.36s CPU 1.37s WALL ( 1032 calls) cegterg:last : 0.56s CPU 0.54s WALL ( 370 calls) cdiaghg:chol : 0.65s CPU 0.62s WALL ( 1368 calls) cdiaghg:inve : 0.24s CPU 0.27s WALL ( 1368 calls) cdiaghg:para : 0.74s CPU 0.78s WALL ( 2736 calls) Called by h_psi: h_psi:vloc : 43.97s CPU 44.78s WALL ( 1424 calls) h_psi:vnl : 4.33s CPU 4.26s WALL ( 1424 calls) add_vuspsi : 2.19s CPU 2.12s WALL ( 1424 calls) General routines calbec : 2.83s CPU 2.85s WALL ( 1788 calls) fft : 0.29s CPU 0.29s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 50.06s CPU 50.95s WALL ( 278420 calls) interpolate : 0.11s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 31.90s CPU 32.43s WALL ( 278921 calls) PWSCF : 1m31.85s CPU 1m37.98s WALL This run was terminated on: 4:26: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=