Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:35 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 26 7 1790 1276 201 Max 33 27 8 1799 1293 208 Sum 1177 941 277 64579 46183 7349 bravais-lattice index = 14 lattice parameter (alat) = 7.6626 a.u. unit-cell volume = 966.5511 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 250.0000 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)= 7.662650 celldm(2)= 1.000000 celldm(3)= 2.148265 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.148265 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.465492 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Zr 4.00 91.22400 Zr( 1.00) Sn 14.00 118.71000 Sn( 1.00) Te 6.00 127.60000 Te( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 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 0.1551640), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1551640), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1551640), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1551640), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1551640), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1551640), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1551640), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1551640), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1551640), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1551640), wk = 0.0185185 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 = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 64579 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 46183 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 362, 58) NL pseudopotentials 0.46 Mb ( 181, 168) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1795) G-vector shells 0.01 Mb ( 844) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 362, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.30 Mb ( 168, 2, 58) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 47.99305, renormalised to 48.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 3.9 total cpu time spent up to now is 9.5 secs total energy = -402.80249637 Ry Harris-Foulkes estimate = -402.84808157 Ry estimated scf accuracy < 0.08619211 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 5.2 total cpu time spent up to now is 13.4 secs total energy = -402.77960403 Ry Harris-Foulkes estimate = -402.86441330 Ry estimated scf accuracy < 0.20248205 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 4.2 total cpu time spent up to now is 16.8 secs total energy = -402.81858288 Ry Harris-Foulkes estimate = -402.83609249 Ry estimated scf accuracy < 0.04973366 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 3.4 total cpu time spent up to now is 19.7 secs total energy = -402.82685086 Ry Harris-Foulkes estimate = -402.83070170 Ry estimated scf accuracy < 0.01016588 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22.4 secs total energy = -402.82854984 Ry Harris-Foulkes estimate = -402.82858789 Ry estimated scf accuracy < 0.00011575 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-07, avg # of iterations = 6.0 total cpu time spent up to now is 27.2 secs total energy = -402.82868798 Ry Harris-Foulkes estimate = -402.82871876 Ry estimated scf accuracy < 0.00009642 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 2.6 total cpu time spent up to now is 29.7 secs total energy = -402.82869487 Ry Harris-Foulkes estimate = -402.82869838 Ry estimated scf accuracy < 0.00000671 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 4.8 total cpu time spent up to now is 33.5 secs total energy = -402.82869765 Ry Harris-Foulkes estimate = -402.82869971 Ry estimated scf accuracy < 0.00000542 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 36.2 secs total energy = -402.82869849 Ry Harris-Foulkes estimate = -402.82869850 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-11, avg # of iterations = 6.5 total cpu time spent up to now is 41.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5781 PWs) bands (ev): -11.5158 -11.5158 -11.3548 -11.3548 -11.2929 -11.2929 -11.2724 -11.2724 -10.4164 -10.4164 -10.4141 -10.4141 -10.2848 -10.2848 -10.1525 -10.1525 -10.1148 -10.1148 -10.0433 -10.0433 -2.4675 -2.4675 -0.7082 -0.7082 -0.1135 -0.1135 6.0140 6.0140 6.1763 6.1763 7.2596 7.2596 7.4839 7.4839 7.6389 7.6389 8.1073 8.1073 8.3963 8.3963 8.9018 8.9018 9.2609 9.2609 9.9284 9.9284 10.3917 10.3917 10.9089 10.9089 10.9812 10.9812 11.3719 11.3719 11.4640 11.4640 11.6075 11.6075 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1552 ( 5777 PWs) bands (ev): -11.5158 -11.5158 -11.3548 -11.3548 -11.2928 -11.2928 -11.2724 -11.2724 -10.4164 -10.4164 -10.4141 -10.4141 -10.2848 -10.2848 -10.1525 -10.1525 -10.1148 -10.1148 -10.0433 -10.0433 -2.4059 -2.4059 -1.0289 -1.0289 0.2003 0.2003 5.2292 5.2292 7.1669 7.1669 7.5272 7.5272 7.5770 7.5770 7.6758 7.6758 8.0346 8.0346 8.3675 8.3675 8.7409 8.7409 9.0281 9.0281 9.6043 9.6043 9.9635 9.9635 11.2086 11.2086 11.2552 11.2552 11.3786 11.3786 11.4625 11.4625 11.7951 11.7951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 5795 PWs) bands (ev): -11.4854 -11.4854 -11.3444 -11.3444 -11.2859 -11.2859 -11.2696 -11.2696 -10.4146 -10.4146 -10.3959 -10.3959 -10.2793 -10.2793 -10.1635 -10.1635 -10.1346 -10.1346 -10.0921 -10.0921 -2.2682 -2.2682 -0.6492 -0.6492 0.1180 0.1180 5.4683 5.4683 5.8179 5.8179 6.2056 6.2056 7.4002 7.4002 7.7149 7.7149 8.0125 8.0125 8.4536 8.4536 9.0051 9.0051 9.2362 9.2362 9.7374 9.7374 10.3423 10.3423 11.1652 11.1652 11.2165 11.2165 11.3110 11.3110 11.6685 11.6685 11.8919 11.8919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1552 ( 5783 PWs) bands (ev): -11.4853 -11.4853 -11.3444 -11.3444 -11.2859 -11.2859 -11.2696 -11.2696 -10.4146 -10.4146 -10.3959 -10.3959 -10.2793 -10.2793 -10.1635 -10.1635 -10.1346 -10.1346 -10.0920 -10.0920 -2.2133 -2.2133 -0.8826 -0.8826 0.3243 0.3243 5.3209 5.3209 5.7642 5.7642 6.3566 6.3566 7.4360 7.4360 7.7345 7.7345 8.3328 8.3328 8.5393 8.5393 8.9712 8.9712 9.1221 9.1221 9.5872 9.5872 9.9497 9.9497 11.1020 11.1020 11.1443 11.1443 11.5885 11.5885 11.9703 11.9703 12.0365 12.0365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 5769 PWs) bands (ev): -11.4133 -11.4133 -11.3303 -11.3303 -11.2719 -11.2719 -11.2639 -11.2639 -10.3971 -10.3971 -10.3474 -10.3474 -10.2608 -10.2608 -10.2076 -10.2076 -10.1916 -10.1916 -10.1875 -10.1875 -1.7285 -1.7285 -0.6570 -0.6570 0.8221 0.8221 3.6915 3.6915 4.7745 4.7745 5.9371 5.9371 7.2627 7.2627 7.5609 7.5609 8.0650 8.0650 8.2552 8.2552 9.1486 9.1486 9.5120 9.5120 9.6980 9.6980 10.6650 10.6650 10.9766 10.9766 11.3702 11.3702 11.6980 11.6980 12.2244 12.2244 12.3271 12.3271 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1552 ( 5773 PWs) bands (ev): -11.4133 -11.4133 -11.3303 -11.3303 -11.2719 -11.2719 -11.2640 -11.2640 -10.3971 -10.3971 -10.3474 -10.3474 -10.2608 -10.2608 -10.2077 -10.2077 -10.1916 -10.1916 -10.1875 -10.1875 -1.6918 -1.6918 -0.7152 -0.7152 0.8064 0.8064 3.6262 3.6262 5.1147 5.1147 6.2822 6.2822 6.5250 6.5250 7.5108 7.5108 8.0590 8.0590 8.4393 8.4393 9.0109 9.0109 9.3622 9.3622 9.8547 9.8547 10.7351 10.7351 10.9713 10.9713 11.3662 11.3662 11.7289 11.7289 12.2761 12.2761 12.6419 12.6419 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 0.9655 0.9655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5802 PWs) bands (ev): -11.3489 -11.3489 -11.3489 -11.3489 -11.2630 -11.2630 -11.2630 -11.2630 -10.3411 -10.3411 -10.3411 -10.3411 -10.2559 -10.2559 -10.2559 -10.2559 -10.2285 -10.2285 -10.2285 -10.2285 -1.0619 -1.0619 -1.0619 -1.0619 2.0172 2.0172 2.0172 2.0172 4.9324 4.9324 4.9324 4.9324 7.6247 7.6247 7.6247 7.6247 8.1052 8.1052 8.1052 8.1052 9.2841 9.2841 9.2841 9.2841 10.2013 10.2013 10.2013 10.2013 11.5087 11.5087 11.5087 11.5087 12.3198 12.3198 12.3198 12.3198 12.6413 12.6413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1552 ( 5774 PWs) bands (ev): -11.3489 -11.3489 -11.3489 -11.3489 -11.2630 -11.2630 -11.2630 -11.2630 -10.3411 -10.3411 -10.3411 -10.3411 -10.2559 -10.2559 -10.2559 -10.2559 -10.2284 -10.2284 -10.2284 -10.2284 -1.0510 -1.0510 -1.0510 -1.0510 1.9245 1.9245 1.9245 1.9245 5.3099 5.3099 5.3099 5.3099 7.3322 7.3322 7.3322 7.3322 7.7398 7.7398 7.7398 7.7398 9.3932 9.3932 9.3932 9.3932 10.4147 10.4147 10.4147 10.4147 11.6628 11.6628 11.6628 11.6628 12.4599 12.4599 12.4599 12.4599 12.5834 12.5834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 5786 PWs) bands (ev): -11.4663 -11.4663 -11.3383 -11.3383 -11.2785 -11.2785 -11.2685 -11.2685 -10.4109 -10.4109 -10.3826 -10.3826 -10.2735 -10.2735 -10.1916 -10.1916 -10.1476 -10.1476 -10.1079 -10.1079 -2.0826 -2.0826 -0.6061 -0.6061 0.3545 0.3545 5.4858 5.4858 5.5328 5.5328 6.2110 6.2110 6.6033 6.6033 7.1685 7.1685 7.7970 7.7970 8.2051 8.2051 8.2755 8.2755 9.8266 9.8266 10.0206 10.0206 10.3850 10.3850 11.0351 11.0351 11.5523 11.5523 11.9584 11.9584 12.0254 12.0254 12.1078 12.1078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1552 ( 5780 PWs) bands (ev): -11.4662 -11.4662 -11.3383 -11.3383 -11.2784 -11.2784 -11.2686 -11.2686 -10.4109 -10.4109 -10.3826 -10.3826 -10.2734 -10.2734 -10.1916 -10.1916 -10.1476 -10.1476 -10.1079 -10.1079 -2.0338 -2.0338 -0.7704 -0.7704 0.4789 0.4789 5.4792 5.4792 5.5211 5.5211 6.2552 6.2552 6.5440 6.5440 7.1866 7.1866 7.7806 7.7806 8.3844 8.3844 8.7251 8.7251 9.3415 9.3415 9.4869 9.4869 10.7487 10.7487 10.8072 10.8072 11.6583 11.6583 11.9203 11.9203 12.1920 12.1920 12.2371 12.2371 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 0.9115 0.9115 0.1231 0.1231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 5776 PWs) bands (ev): -11.4171 -11.4171 -11.3357 -11.3357 -11.2664 -11.2664 -11.2638 -11.2638 -10.3971 -10.3971 -10.3552 -10.3552 -10.2556 -10.2556 -10.2491 -10.2491 -10.1803 -10.1803 -10.1461 -10.1461 -1.5856 -1.5856 -0.6284 -0.6284 1.0711 1.0711 3.9126 3.9126 5.0396 5.0396 5.8210 5.8210 6.6118 6.6118 7.4599 7.4599 7.4783 7.4783 7.8690 7.8690 8.3571 8.3571 9.3819 9.3819 9.5538 9.5538 10.1620 10.1620 11.4569 11.4569 11.8486 11.8486 12.1259 12.1259 12.3198 12.3198 12.5761 12.5761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1552 ( 5770 PWs) bands (ev): -11.4171 -11.4171 -11.3357 -11.3357 -11.2664 -11.2664 -11.2637 -11.2637 -10.3971 -10.3971 -10.3552 -10.3552 -10.2556 -10.2556 -10.2491 -10.2491 -10.1803 -10.1803 -10.1461 -10.1461 -1.5533 -1.5533 -0.6703 -0.6703 1.0437 1.0437 3.8488 3.8488 5.3158 5.3158 5.9672 5.9672 6.5286 6.5286 7.0034 7.0034 7.6605 7.6605 8.1158 8.1158 8.3778 8.3778 9.0470 9.0470 9.3953 9.3953 10.2014 10.2014 11.4952 11.4952 11.9789 11.9789 12.0530 12.0530 12.2604 12.2604 12.4987 12.4987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 5772 PWs) bands (ev): -11.3644 -11.3644 -11.3624 -11.3624 -11.2621 -11.2621 -11.2590 -11.2590 -10.3680 -10.3680 -10.3669 -10.3669 -10.2557 -10.2557 -10.2542 -10.2542 -10.1876 -10.1876 -10.1862 -10.1862 -0.9873 -0.9873 -0.9870 -0.9870 2.2725 2.2725 2.2778 2.2778 5.0209 5.0209 5.0844 5.0844 7.1717 7.1717 7.3456 7.3456 7.9361 7.9361 8.0296 8.0296 8.6696 8.6696 8.7226 8.7226 9.1955 9.1955 9.3373 9.3373 12.0412 12.0412 12.0509 12.0509 12.2801 12.2801 12.2857 12.2857 12.7507 12.7507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1552 ( 5772 PWs) bands (ev): -11.3644 -11.3644 -11.3624 -11.3624 -11.2621 -11.2621 -11.2590 -11.2590 -10.3680 -10.3680 -10.3669 -10.3669 -10.2557 -10.2557 -10.2542 -10.2542 -10.1876 -10.1876 -10.1862 -10.1862 -0.9777 -0.9777 -0.9774 -0.9774 2.1883 2.1883 2.1933 2.1933 5.3031 5.3031 5.3742 5.3742 7.1482 7.1482 7.2047 7.2047 7.5374 7.5374 7.7369 7.7369 8.6849 8.6849 8.8601 8.8601 9.3176 9.3176 9.4978 9.4978 11.9112 11.9112 11.9137 11.9137 12.2265 12.2265 12.2402 12.2402 12.5884 12.5885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 5762 PWs) bands (ev): -11.4133 -11.4133 -11.3570 -11.3570 -11.2635 -11.2635 -11.2571 -11.2571 -10.3992 -10.3992 -10.3807 -10.3807 -10.2575 -10.2575 -10.2453 -10.2453 -10.1592 -10.1592 -10.1226 -10.1226 -1.2206 -1.2206 -0.6273 -0.6273 1.8134 1.8134 4.1110 4.1110 5.3598 5.3598 5.5101 5.5101 5.9292 5.9292 6.0443 6.0443 7.5188 7.5188 7.6409 7.6409 8.1383 8.1383 8.3532 8.3532 9.0794 9.0794 9.1970 9.1970 11.8991 11.8991 12.1106 12.1106 12.5665 12.5665 12.6233 12.6233 12.8068 12.8068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1552 ( 5766 PWs) bands (ev): -11.4133 -11.4133 -11.3570 -11.3570 -11.2635 -11.2635 -11.2571 -11.2571 -10.3992 -10.3992 -10.3808 -10.3808 -10.2576 -10.2576 -10.2453 -10.2453 -10.1592 -10.1592 -10.1226 -10.1226 -1.1996 -1.1996 -0.6401 -0.6401 1.7658 1.7658 4.1124 4.1124 5.0878 5.0878 5.4470 5.4470 6.2608 6.2608 6.4678 6.4678 7.4445 7.4445 7.6609 7.6609 7.8863 7.8863 8.5823 8.5823 8.9632 8.9632 8.9998 8.9998 11.9308 11.9308 12.1078 12.1078 12.2548 12.2548 12.5138 12.5138 12.6932 12.6932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 5754 PWs) bands (ev): -11.3903 -11.3903 -11.3888 -11.3888 -11.2595 -11.2595 -11.2570 -11.2570 -10.3983 -10.3983 -10.3973 -10.3973 -10.2472 -10.2472 -10.2466 -10.2466 -10.1328 -10.1328 -10.1323 -10.1323 -0.8264 -0.8264 -0.8259 -0.8259 2.9916 2.9916 2.9996 2.9996 5.0925 5.0925 5.2065 5.2065 6.6672 6.6672 6.6921 6.6921 6.7848 6.7848 7.1020 7.1020 7.6845 7.6845 7.8968 7.8968 8.9416 8.9416 8.9848 8.9848 12.2895 12.2895 12.2988 12.2988 12.5216 12.5216 12.5298 12.5298 13.1723 13.1723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1552 ( 5754 PWs) bands (ev): -11.3903 -11.3903 -11.3888 -11.3888 -11.2595 -11.2595 -11.2571 -11.2571 -10.3983 -10.3983 -10.3973 -10.3973 -10.2472 -10.2472 -10.2466 -10.2466 -10.1328 -10.1328 -10.1323 -10.1323 -0.8194 -0.8194 -0.8189 -0.8189 2.9370 2.9370 2.9440 2.9440 5.1261 5.1261 5.2348 5.2348 6.4503 6.4503 6.4980 6.4980 7.1420 7.1420 7.3713 7.3713 7.9623 7.9623 8.0084 8.0084 8.7508 8.7508 8.8207 8.8207 12.0960 12.0960 12.1071 12.1071 12.4845 12.4845 12.4974 12.4974 12.6847 12.6847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 5728 PWs) bands (ev): -11.4018 -11.4018 -11.4018 -11.4018 -11.2579 -11.2579 -11.2579 -11.2579 -10.4081 -10.4081 -10.4081 -10.4081 -10.2426 -10.2426 -10.2426 -10.2426 -10.1106 -10.1106 -10.1106 -10.1106 -0.7389 -0.7389 -0.7389 -0.7389 3.6580 3.6580 3.6580 3.6580 5.0954 5.0954 5.0954 5.0954 5.5557 5.5557 5.5557 5.5557 7.0376 7.0376 7.0376 7.0376 7.5829 7.5829 7.5829 7.5829 8.8210 8.8210 8.8210 8.8210 12.5982 12.5982 12.5982 12.5982 12.6082 12.6082 12.6082 12.6082 13.3282 13.3283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1552 ( 5752 PWs) bands (ev): -11.4018 -11.4018 -11.4018 -11.4018 -11.2579 -11.2579 -11.2579 -11.2579 -10.4081 -10.4081 -10.4081 -10.4081 -10.2426 -10.2426 -10.2426 -10.2426 -10.1106 -10.1106 -10.1106 -10.1106 -0.7332 -0.7332 -0.7332 -0.7332 3.6579 3.6579 3.6579 3.6579 5.0657 5.0657 5.0657 5.0657 5.3145 5.3145 5.3145 5.3145 7.4474 7.4474 7.4474 7.4474 7.8242 7.8242 7.8242 7.8242 8.6817 8.6817 8.6817 8.6817 12.3244 12.3244 12.3244 12.3245 12.6075 12.6075 12.6075 12.6075 12.7705 12.7705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7805 ev ! total energy = -402.82869853 Ry Harris-Foulkes estimate = -402.82869854 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -201.53209518 Ry hartree contribution = 134.59699532 Ry xc contribution = -142.73889544 Ry ewald contribution = -193.15458126 Ry smearing contrib. (-TS) = -0.00012197 Ry convergence has been achieved in 10 iterations Writing output data file ZrSnTe.save init_run : 1.33s CPU 1.41s WALL ( 1 calls) electrons : 37.00s CPU 37.48s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.11s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 31.49s CPU 31.89s WALL ( 11 calls) sum_band : 4.64s CPU 4.69s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.86s CPU 0.86s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 460 calls) cegterg : 29.85s CPU 30.21s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.02s CPU 0.95s WALL ( 220 calls) addusdens : 0.54s CPU 0.55s WALL ( 11 calls) Called by *egterg: h_psi : 17.77s CPU 18.08s WALL ( 1151 calls) s_psi : 1.23s CPU 1.22s WALL ( 1151 calls) g_psi : 0.03s CPU 0.05s WALL ( 911 calls) cdiaghg : 8.36s CPU 8.38s WALL ( 1111 calls) cegterg:over : 1.13s CPU 1.14s WALL ( 911 calls) cegterg:upda : 1.12s CPU 1.12s WALL ( 911 calls) cegterg:last : 0.30s CPU 0.30s WALL ( 222 calls) cdiaghg:chol : 0.50s CPU 0.49s WALL ( 1111 calls) cdiaghg:inve : 0.30s CPU 0.32s WALL ( 1111 calls) cdiaghg:para : 0.44s CPU 0.53s WALL ( 2222 calls) Called by h_psi: h_psi:vloc : 14.82s CPU 15.10s WALL ( 1151 calls) h_psi:vnl : 2.88s CPU 2.90s WALL ( 1151 calls) add_vuspsi : 1.57s CPU 1.50s WALL ( 1151 calls) General routines calbec : 1.68s CPU 1.82s WALL ( 1371 calls) fft : 0.08s CPU 0.09s WALL ( 335 calls) ffts : 0.03s CPU 0.02s WALL ( 88 calls) fftw : 16.25s CPU 16.58s WALL ( 176400 calls) interpolate : 0.06s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 5.74s CPU 5.80s WALL ( 176823 calls) PWSCF : 41.49s CPU 43.72s WALL This run was terminated on: 21:16:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=