Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:39:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 105 29 9 6356 933 162 Max 106 30 10 6362 969 165 Sum 7619 2139 665 457877 68449 11727 bravais-lattice index = 14 lattice parameter (alat) = 13.0454 a.u. unit-cell volume = 1678.0060 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.045394 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.262774 celldm(5)= -0.262774 celldm(6)= -0.474451 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.474451 0.880282 0.000000 ) a(3) = ( -0.262774 -0.440141 0.858618 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.538977 0.582331 ) b(2) = ( 0.000000 1.136000 0.582331 ) b(3) = ( 0.000000 0.000000 1.164662 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 PseudoPot. # 4 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) Cd 12.00 112.41100 Cd( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2911654), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5823309), wk = 0.0156250 k( 4) = ( 0.0000000 0.2840000 0.1455827), wk = 0.0625000 k( 5) = ( 0.0000000 0.2840000 0.4367481), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5679999 -0.2911654), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5679999 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1347441 0.1455827), wk = 0.0625000 k( 9) = ( 0.2500000 0.1347441 0.4367481), wk = 0.0625000 k( 10) = ( 0.2500000 0.4187441 0.2911654), wk = 0.0625000 k( 11) = ( 0.2500000 0.4187441 0.5823309), wk = 0.0312500 k( 12) = ( 0.2500000 0.4187441 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4332558 -0.1455827), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4332558 -0.7279136), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1492558 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1492558 0.2911654), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1492558 -0.5823309), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2694883 -0.2911654), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2694883 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0145117 -0.1455827), wk = 0.0625000 k( 21) = ( -0.5000000 0.0145117 -0.7279136), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8374882 -0.5823309), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8374882 -0.2911654), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8374882 -1.1646617), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 457877 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 68449 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 252, 80) NL pseudopotentials 0.48 Mb ( 126, 252) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6361) G-vector shells 0.02 Mb ( 2969) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 252, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.62 Mb ( 252, 2, 80) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 65.99060, renormalised to 66.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 11.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 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 = 2.05E-04, avg # of iterations = 5.8 total cpu time spent up to now is 35.9 secs total energy = -459.37683357 Ry Harris-Foulkes estimate = -459.46781233 Ry estimated scf accuracy < 0.14074116 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 5.0 total cpu time spent up to now is 53.2 secs total energy = -459.40372674 Ry Harris-Foulkes estimate = -459.45633479 Ry estimated scf accuracy < 0.09152981 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 3.5 total cpu time spent up to now is 66.5 secs total energy = -459.41937167 Ry Harris-Foulkes estimate = -459.42912700 Ry estimated scf accuracy < 0.04953417 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-05, avg # of iterations = 3.6 total cpu time spent up to now is 79.4 secs total energy = -459.36508138 Ry Harris-Foulkes estimate = -459.47861788 Ry estimated scf accuracy < 6.71129738 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-05, avg # of iterations = 3.0 total cpu time spent up to now is 91.5 secs total energy = -459.42794207 Ry Harris-Foulkes estimate = -459.42813979 Ry estimated scf accuracy < 0.00262353 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 6.2 total cpu time spent up to now is 104.6 secs total energy = -459.42800437 Ry Harris-Foulkes estimate = -459.42817513 Ry estimated scf accuracy < 0.00536159 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 2.0 total cpu time spent up to now is 115.6 secs total energy = -459.42810006 Ry Harris-Foulkes estimate = -459.42819374 Ry estimated scf accuracy < 0.00423594 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 2.0 total cpu time spent up to now is 126.0 secs total energy = -459.42814853 Ry Harris-Foulkes estimate = -459.42815191 Ry estimated scf accuracy < 0.00004766 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-08, avg # of iterations = 2.8 total cpu time spent up to now is 137.6 secs total energy = -459.42815125 Ry Harris-Foulkes estimate = -459.42815253 Ry estimated scf accuracy < 0.00000889 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 150.7 secs total energy = -459.42814880 Ry Harris-Foulkes estimate = -459.42815665 Ry estimated scf accuracy < 0.00037542 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 162.7 secs total energy = -459.42815256 Ry Harris-Foulkes estimate = -459.42815266 Ry estimated scf accuracy < 0.00000043 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 174.9 secs total energy = -459.42815263 Ry Harris-Foulkes estimate = -459.42815264 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-11, avg # of iterations = 1.9 total cpu time spent up to now is 185.1 secs total energy = -459.42815263 Ry Harris-Foulkes estimate = -459.42815264 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 197.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8531 PWs) bands (ev): -5.7237 -5.7237 -5.5258 -5.5258 -5.5068 -5.5068 -5.4918 -5.4918 -5.4749 -5.4749 -4.1632 -4.1632 -4.0142 -4.0142 -3.8879 -3.8879 -3.4159 -3.4159 -3.2714 -3.2714 -3.2485 -3.2485 -3.2162 -3.2162 -3.1705 -3.1705 -3.1519 -3.1519 -2.0540 -2.0540 -1.9963 -1.9963 -1.4998 -1.4998 -1.3397 -1.3397 -1.3185 -1.3185 -0.9886 -0.9886 1.4045 1.4045 2.2599 2.2599 2.3482 2.3482 2.5585 2.5585 2.6996 2.6996 3.4370 3.4370 3.4668 3.4668 3.5678 3.5678 3.8100 3.8100 5.0961 5.0961 5.7866 5.7866 5.9781 5.9781 6.1313 6.1313 8.5695 8.5695 9.4201 9.4201 9.4928 9.4928 9.5962 9.5962 10.0124 10.0124 10.7512 10.7512 10.8069 10.8069 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 0.0000 0.0000 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 0.2912 ( 8548 PWs) bands (ev): -5.6132 -5.6093 -5.5283 -5.5211 -5.5014 -5.4978 -5.4898 -5.4836 -5.4753 -5.4618 -4.2306 -4.2253 -4.0860 -4.0766 -3.9432 -3.8917 -3.4159 -3.4158 -3.3112 -3.2949 -3.2729 -3.2724 -3.2206 -3.2178 -3.1981 -3.1827 -3.1809 -3.1634 -2.1106 -2.0209 -2.0120 -2.0022 -1.5674 -1.4093 -1.3720 -1.3462 -1.3420 -1.3418 -0.9033 -0.8571 0.9686 0.9862 1.8208 1.8330 2.5729 2.5788 2.6102 2.7782 2.9354 2.9504 3.2377 3.3422 3.9033 3.9469 4.2204 4.2506 4.4975 4.5622 4.8618 4.8907 5.5390 5.6109 6.0713 6.1720 6.3279 6.3904 8.0409 8.0489 8.3655 8.4738 8.8236 8.8413 9.7800 9.8185 9.9319 9.9454 10.1850 10.2115 10.4667 10.5320 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 0.0000 0.0000 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 0.0000-0.5823 ( 8556 PWs) bands (ev): -5.5329 -5.5329 -5.5179 -5.5179 -5.4871 -5.4871 -5.4763 -5.4763 -5.4036 -5.4036 -4.4030 -4.4030 -4.1214 -4.1214 -3.9183 -3.9183 -3.4159 -3.4159 -3.3327 -3.3327 -3.2775 -3.2775 -3.2276 -3.2276 -3.2173 -3.2173 -3.1858 -3.1858 -2.0846 -2.0846 -2.0103 -2.0103 -1.4760 -1.4760 -1.3669 -1.3669 -1.3580 -1.3580 -0.7624 -0.7624 0.6399 0.6399 1.6118 1.6118 2.3610 2.3610 2.9501 2.9501 3.2038 3.2038 3.8267 3.8267 4.0725 4.0725 4.5027 4.5027 4.9061 4.9061 5.6397 5.6397 5.6905 5.6905 5.8245 5.8245 6.0749 6.0749 7.5383 7.5383 8.0267 8.0267 8.6202 8.6202 8.8979 8.8979 9.4371 9.4371 9.7650 9.7650 10.7999 10.7999 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 0.0000 0.0000 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 0.2840 0.1456 ( 8530 PWs) bands (ev): -5.5992 -5.5958 -5.5173 -5.5074 -5.5056 -5.4983 -5.4887 -5.4806 -5.4512 -5.4390 -4.2487 -4.2248 -4.0709 -4.0453 -4.0199 -3.9747 -3.3915 -3.3905 -3.2950 -3.2907 -3.2711 -3.2664 -3.2502 -3.2294 -3.2122 -3.2057 -3.1876 -3.1803 -2.0834 -2.0568 -2.0320 -2.0147 -1.5191 -1.4523 -1.4086 -1.3818 -1.3475 -1.3455 -0.8372 -0.8003 1.1422 1.1569 1.4209 1.4280 2.3701 2.4100 2.6942 2.7532 2.8716 2.9429 3.5408 3.6061 4.1669 4.2424 4.3136 4.3964 4.8373 4.9473 5.0272 5.1365 5.4278 5.5390 5.6305 5.7040 6.1802 6.1916 7.9642 8.0495 8.9108 8.9587 9.1600 9.2387 9.3570 9.3981 9.4707 9.6927 10.1394 10.3335 10.5355 10.6542 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 0.0000 0.0000 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 0.2840 0.4367 ( 8555 PWs) bands (ev): -5.5423 -5.5409 -5.5183 -5.5081 -5.4915 -5.4850 -5.4818 -5.4789 -5.3473 -5.3388 -4.3152 -4.2955 -4.2025 -4.1810 -4.0330 -3.9961 -3.3907 -3.3887 -3.3343 -3.3187 -3.2774 -3.2714 -3.2544 -3.2448 -3.2355 -3.2220 -3.2182 -3.1962 -2.0970 -2.0683 -2.0590 -2.0251 -1.5061 -1.4533 -1.4253 -1.4072 -1.3736 -1.3570 -0.6555 -0.6325 0.6986 0.7076 1.3229 1.3381 2.3095 2.3367 3.0610 3.1148 3.4012 3.4942 3.6975 3.7640 4.3154 4.4060 4.5396 4.6196 4.9390 5.0319 5.2286 5.3766 5.5116 5.5401 5.7591 5.8301 6.1272 6.2096 7.3567 7.4066 8.2574 8.3479 9.0170 9.0776 9.2648 9.2776 9.5130 9.6184 9.9141 10.1230 10.3374 10.4007 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 0.0000 0.0000 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 = 0.0000-0.5680-0.2912 ( 8568 PWs) bands (ev): -5.5389 -5.5389 -5.5079 -5.5079 -5.4891 -5.4891 -5.4834 -5.4834 -5.2714 -5.2714 -4.3979 -4.3979 -4.1294 -4.1294 -4.0807 -4.0807 -3.3268 -3.3268 -3.3196 -3.3196 -3.3017 -3.3017 -3.2850 -3.2850 -3.2373 -3.2373 -3.2117 -3.2117 -2.0929 -2.0929 -2.0496 -2.0496 -1.4811 -1.4811 -1.4212 -1.4212 -1.3673 -1.3673 -0.6297 -0.6297 0.9411 0.9411 0.9949 0.9949 2.1354 2.1354 3.2625 3.2625 3.5090 3.5090 3.8377 3.8377 4.3722 4.3722 4.6494 4.6494 5.1311 5.1311 5.4723 5.4723 5.5728 5.5728 5.7776 5.7776 6.0469 6.0469 7.8138 7.8138 7.9884 7.9884 8.9544 8.9544 9.2080 9.2080 9.6367 9.6367 9.8909 9.8909 10.2644 10.2644 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 0.0000 0.0000 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 = 0.0000-0.5680 0.0000 ( 8560 PWs) bands (ev): -5.5409 -5.5361 -5.5116 -5.5046 -5.4956 -5.4913 -5.4810 -5.4757 -5.2851 -5.2703 -4.3547 -4.3466 -4.1642 -4.1464 -4.1147 -4.0793 -3.3292 -3.3284 -3.3188 -3.3154 -3.3102 -3.2949 -3.2781 -3.2770 -3.2531 -3.2433 -3.2233 -3.2035 -2.0967 -2.0917 -2.0509 -2.0507 -1.4842 -1.4821 -1.4240 -1.4197 -1.3750 -1.3681 -0.5922 -0.5844 0.7736 0.7765 1.1570 1.1585 2.2054 2.2116 2.9936 2.9951 3.4544 3.4820 3.9537 3.9726 4.4105 4.5476 4.7679 4.8564 4.9957 5.1339 5.1790 5.2756 5.6392 5.7018 5.8153 5.8655 6.0570 6.0617 7.4452 7.5200 8.3109 8.3942 8.8268 8.9989 9.2503 9.3255 9.6102 9.6887 9.9197 10.0721 10.1687 10.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1347 0.1456 ( 8530 PWs) bands (ev): -5.5992 -5.5958 -5.5173 -5.5074 -5.5056 -5.4983 -5.4887 -5.4806 -5.4512 -5.4390 -4.2487 -4.2248 -4.0709 -4.0453 -4.0199 -3.9747 -3.3915 -3.3905 -3.2950 -3.2907 -3.2711 -3.2664 -3.2502 -3.2294 -3.2122 -3.2057 -3.1876 -3.1803 -2.0834 -2.0568 -2.0320 -2.0147 -1.5191 -1.4523 -1.4086 -1.3818 -1.3475 -1.3455 -0.8372 -0.8003 1.1422 1.1569 1.4209 1.4280 2.3701 2.4100 2.6942 2.7532 2.8716 2.9429 3.5408 3.6061 4.1669 4.2424 4.3136 4.3964 4.8373 4.9473 5.0272 5.1365 5.4278 5.5390 5.6305 5.7040 6.1802 6.1916 7.9642 8.0495 8.9108 8.9587 9.1600 9.2387 9.3570 9.3981 9.4707 9.6927 10.1394 10.3335 10.5355 10.6543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1347 0.4367 ( 8555 PWs) bands (ev): -5.5423 -5.5409 -5.5183 -5.5081 -5.4915 -5.4850 -5.4818 -5.4789 -5.3473 -5.3388 -4.3152 -4.2955 -4.2025 -4.1810 -4.0330 -3.9962 -3.3907 -3.3887 -3.3343 -3.3187 -3.2774 -3.2714 -3.2544 -3.2448 -3.2355 -3.2220 -3.2182 -3.1962 -2.0970 -2.0683 -2.0590 -2.0251 -1.5061 -1.4533 -1.4253 -1.4072 -1.3736 -1.3570 -0.6555 -0.6325 0.6986 0.7076 1.3229 1.3381 2.3095 2.3367 3.0610 3.1148 3.4012 3.4942 3.6975 3.7640 4.3154 4.4060 4.5396 4.6196 4.9390 5.0319 5.2286 5.3766 5.5116 5.5401 5.7591 5.8301 6.1272 6.2096 7.3567 7.4066 8.2574 8.3479 9.0170 9.0776 9.2648 9.2776 9.5130 9.6184 9.9141 10.1230 10.3374 10.4008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4187 0.2912 ( 8560 PWs) bands (ev): -5.5409 -5.5361 -5.5116 -5.5046 -5.4956 -5.4913 -5.4810 -5.4757 -5.2851 -5.2703 -4.3547 -4.3466 -4.1642 -4.1465 -4.1147 -4.0793 -3.3292 -3.3284 -3.3188 -3.3154 -3.3102 -3.2949 -3.2781 -3.2770 -3.2531 -3.2433 -3.2233 -3.2035 -2.0967 -2.0917 -2.0509 -2.0507 -1.4842 -1.4821 -1.4240 -1.4197 -1.3750 -1.3681 -0.5922 -0.5844 0.7736 0.7765 1.1570 1.1585 2.2054 2.2116 2.9936 2.9951 3.4544 3.4820 3.9537 3.9726 4.4105 4.5476 4.7679 4.8564 4.9957 5.1339 5.1790 5.2756 5.6392 5.7018 5.8153 5.8655 6.0570 6.0617 7.4452 7.5200 8.3109 8.3942 8.8268 8.9989 9.2503 9.3255 9.6102 9.6887 9.9197 10.0720 10.1688 10.2023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4187 0.5823 ( 8564 PWs) bands (ev): -5.5352 -5.5352 -5.5085 -5.5085 -5.4882 -5.4882 -5.4786 -5.4786 -5.2552 -5.2552 -4.3119 -4.3119 -4.1965 -4.1965 -4.1525 -4.1525 -3.3268 -3.3268 -3.3257 -3.3257 -3.3017 -3.3017 -3.2626 -3.2626 -3.2584 -3.2584 -3.2308 -3.2308 -2.0975 -2.0975 -2.0567 -2.0567 -1.4862 -1.4862 -1.4248 -1.4248 -1.3808 -1.3808 -0.4796 -0.4796 0.9487 0.9487 0.9525 0.9525 2.2305 2.2305 3.5309 3.5309 3.5650 3.5650 3.9456 3.9456 4.2621 4.2621 4.3659 4.3659 4.8232 4.8232 5.3529 5.3529 5.4465 5.4465 5.7528 5.7528 5.9831 5.9831 7.3154 7.3154 8.4257 8.4257 9.4356 9.4356 9.6026 9.6026 9.9978 9.9978 10.0356 10.0356 10.2864 10.2865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4187 0.0000 ( 8554 PWs) bands (ev): -5.5422 -5.5422 -5.5122 -5.5122 -5.4962 -5.4962 -5.4759 -5.4759 -5.3070 -5.3070 -4.2885 -4.2885 -4.1446 -4.1446 -4.1064 -4.1064 -3.3314 -3.3314 -3.3133 -3.3133 -3.2950 -3.2950 -3.2836 -3.2836 -3.2476 -3.2476 -3.2067 -3.2067 -2.0936 -2.0936 -2.0463 -2.0463 -1.4842 -1.4842 -1.4180 -1.4180 -1.3705 -1.3705 -0.6279 -0.6279 0.6071 0.6071 1.4020 1.4020 2.3920 2.3920 2.6461 2.6461 2.7462 2.7462 4.2304 4.2304 4.8971 4.8971 5.0040 5.0040 5.1492 5.1492 5.4054 5.4054 5.7363 5.7363 6.0168 6.0168 6.1845 6.1845 7.3051 7.3051 8.5311 8.5311 8.8119 8.8119 8.9019 8.9019 9.4767 9.4767 9.5496 9.5496 9.9391 9.9391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4333-0.1456 ( 8555 PWs) bands (ev): -5.5423 -5.5409 -5.5183 -5.5081 -5.4915 -5.4850 -5.4818 -5.4789 -5.3473 -5.3388 -4.3153 -4.2955 -4.2025 -4.1810 -4.0330 -3.9961 -3.3907 -3.3887 -3.3343 -3.3187 -3.2774 -3.2714 -3.2544 -3.2448 -3.2355 -3.2220 -3.2182 -3.1962 -2.0970 -2.0683 -2.0590 -2.0251 -1.5061 -1.4533 -1.4253 -1.4072 -1.3736 -1.3570 -0.6555 -0.6325 0.6986 0.7076 1.3229 1.3381 2.3095 2.3367 3.0610 3.1148 3.4012 3.4942 3.6975 3.7640 4.3154 4.4060 4.5396 4.6196 4.9390 5.0319 5.2286 5.3766 5.5116 5.5401 5.7591 5.8301 6.1272 6.2096 7.3567 7.4066 8.2574 8.3479 9.0170 9.0776 9.2648 9.2776 9.5130 9.6184 9.9141 10.1230 10.3374 10.4007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4333-0.7279 ( 8573 PWs) bands (ev): -5.5343 -5.5316 -5.5239 -5.5127 -5.4897 -5.4842 -5.4785 -5.4753 -5.2090 -5.2014 -4.3113 -4.2941 -4.2264 -4.2074 -4.1473 -4.1201 -3.3853 -3.3827 -3.3589 -3.3429 -3.2826 -3.2808 -3.2710 -3.2589 -3.2499 -3.2472 -3.2202 -3.2047 -2.0991 -2.0862 -2.0652 -2.0408 -1.5020 -1.4592 -1.4356 -1.4069 -1.3974 -1.3783 -0.5681 -0.5510 0.2401 0.2492 1.2530 1.2731 2.3321 2.3617 3.3521 3.4082 3.6388 3.7221 3.8163 3.9134 4.4122 4.5915 4.7576 4.9668 5.1453 5.2711 5.4731 5.5780 5.7708 5.9154 5.9498 6.0835 6.3365 6.4323 7.2871 7.3479 8.1336 8.1580 8.5825 8.7162 8.8288 8.8670 8.9176 9.0771 9.5789 9.6856 10.1310 10.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1493 0.0000 ( 8548 PWs) bands (ev): -5.6132 -5.6093 -5.5283 -5.5211 -5.5014 -5.4978 -5.4898 -5.4836 -5.4753 -5.4618 -4.2306 -4.2253 -4.0860 -4.0766 -3.9432 -3.8917 -3.4159 -3.4158 -3.3112 -3.2949 -3.2729 -3.2724 -3.2206 -3.2178 -3.1981 -3.1827 -3.1809 -3.1634 -2.1106 -2.0209 -2.0120 -2.0022 -1.5674 -1.4093 -1.3720 -1.3462 -1.3420 -1.3418 -0.9033 -0.8571 0.9686 0.9862 1.8208 1.8330 2.5729 2.5788 2.6102 2.7782 2.9354 2.9504 3.2377 3.3422 3.9033 3.9469 4.2204 4.2506 4.4975 4.5622 4.8618 4.8907 5.5390 5.6109 6.0713 6.1720 6.3279 6.3904 8.0409 8.0489 8.3655 8.4738 8.8236 8.8413 9.7800 9.8185 9.9319 9.9454 10.1850 10.2115 10.4663 10.5320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1493 0.2912 ( 8555 PWs) bands (ev): -5.5582 -5.5556 -5.5303 -5.5191 -5.4894 -5.4877 -5.4863 -5.4799 -5.4103 -5.4071 -4.2417 -4.2338 -4.1206 -4.1022 -4.0218 -4.0131 -3.4160 -3.4157 -3.3426 -3.3256 -3.2728 -3.2722 -3.2362 -3.2220 -3.2193 -3.2077 -3.2073 -3.1756 -2.1198 -2.0376 -2.0278 -2.0087 -1.5599 -1.4304 -1.3842 -1.3645 -1.3543 -1.3529 -0.8198 -0.7730 0.5602 0.5637 1.5958 1.6585 2.6644 2.7007 2.7530 2.8944 3.0229 3.0975 3.6831 3.7227 4.2121 4.2307 4.8168 4.8751 4.9544 5.0757 5.0764 5.2285 5.3040 5.4651 5.7242 5.8309 6.2285 6.2439 7.4645 7.4714 8.2374 8.2672 8.9126 8.9870 9.4182 9.5128 9.8341 9.8427 9.9227 10.1141 10.3697 10.4084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1493-0.5823 ( 8556 PWs) bands (ev): -5.5365 -5.5318 -5.5279 -5.5192 -5.4864 -5.4861 -5.4771 -5.4770 -5.2728 -5.2725 -4.3574 -4.3462 -4.1809 -4.1436 -4.0393 -4.0387 -3.4162 -3.4159 -3.3638 -3.3520 -3.2782 -3.2746 -3.2528 -3.2492 -3.2277 -3.2261 -3.2178 -3.1893 -2.0987 -2.0773 -2.0422 -2.0182 -1.4801 -1.4684 -1.4176 -1.3770 -1.3724 -1.3611 -0.7175 -0.7028 0.2233 0.2340 1.3584 1.4186 2.6040 2.7722 3.0718 3.0870 3.6698 3.8712 3.8921 3.9498 4.3097 4.4280 4.5631 4.6461 5.0398 5.3549 5.3911 5.5312 5.6302 5.8115 5.8839 5.9554 6.3795 6.3901 7.0878 7.1916 7.4237 7.6111 8.8585 8.9120 9.0403 9.0404 9.7038 9.7301 9.8121 9.8824 10.2646 10.3163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2695-0.2912 ( 8568 PWs) bands (ev): -5.5389 -5.5389 -5.5079 -5.5079 -5.4891 -5.4891 -5.4834 -5.4834 -5.2714 -5.2714 -4.3979 -4.3979 -4.1294 -4.1294 -4.0807 -4.0807 -3.3268 -3.3268 -3.3196 -3.3196 -3.3017 -3.3017 -3.2850 -3.2850 -3.2373 -3.2373 -3.2117 -3.2117 -2.0929 -2.0929 -2.0496 -2.0496 -1.4811 -1.4811 -1.4212 -1.4212 -1.3673 -1.3673 -0.6297 -0.6297 0.9411 0.9411 0.9949 0.9949 2.1354 2.1354 3.2625 3.2625 3.5090 3.5090 3.8377 3.8377 4.3722 4.3722 4.6494 4.6494 5.1311 5.1311 5.4723 5.4723 5.5728 5.5728 5.7776 5.7776 6.0469 6.0469 7.8138 7.8138 7.9884 7.9884 8.9544 8.9544 9.2080 9.2080 9.6367 9.6367 9.8909 9.8909 10.2643 10.2644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2695 0.0000 ( 8560 PWs) bands (ev): -5.5409 -5.5361 -5.5116 -5.5046 -5.4956 -5.4913 -5.4810 -5.4757 -5.2851 -5.2703 -4.3547 -4.3466 -4.1642 -4.1465 -4.1147 -4.0793 -3.3292 -3.3284 -3.3188 -3.3154 -3.3102 -3.2949 -3.2781 -3.2770 -3.2531 -3.2433 -3.2233 -3.2035 -2.0967 -2.0917 -2.0509 -2.0507 -1.4842 -1.4821 -1.4240 -1.4197 -1.3750 -1.3681 -0.5922 -0.5844 0.7736 0.7765 1.1570 1.1585 2.2054 2.2116 2.9936 2.9951 3.4544 3.4820 3.9537 3.9726 4.4105 4.5476 4.7679 4.8564 4.9957 5.1339 5.1790 5.2756 5.6392 5.7018 5.8153 5.8655 6.0570 6.0617 7.4452 7.5200 8.3109 8.3942 8.8268 8.9989 9.2503 9.3255 9.6102 9.6887 9.9197 10.0721 10.1688 10.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0145-0.1456 ( 8555 PWs) bands (ev): -5.5423 -5.5409 -5.5183 -5.5081 -5.4915 -5.4850 -5.4818 -5.4789 -5.3473 -5.3388 -4.3152 -4.2955 -4.2025 -4.1810 -4.0330 -3.9961 -3.3907 -3.3887 -3.3343 -3.3187 -3.2774 -3.2714 -3.2544 -3.2448 -3.2355 -3.2220 -3.2182 -3.1962 -2.0970 -2.0683 -2.0590 -2.0251 -1.5061 -1.4533 -1.4253 -1.4072 -1.3736 -1.3570 -0.6555 -0.6325 0.6986 0.7076 1.3229 1.3381 2.3095 2.3367 3.0610 3.1148 3.4012 3.4942 3.6975 3.7640 4.3154 4.4060 4.5396 4.6196 4.9390 5.0319 5.2286 5.3766 5.5116 5.5401 5.7591 5.8301 6.1272 6.2096 7.3567 7.4066 8.2574 8.3479 9.0170 9.0776 9.2648 9.2776 9.5130 9.6184 9.9141 10.1230 10.3374 10.4008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0145-0.7279 ( 8573 PWs) bands (ev): -5.5343 -5.5316 -5.5239 -5.5127 -5.4897 -5.4842 -5.4785 -5.4753 -5.2090 -5.2014 -4.3113 -4.2941 -4.2264 -4.2074 -4.1473 -4.1201 -3.3853 -3.3827 -3.3589 -3.3429 -3.2826 -3.2808 -3.2710 -3.2589 -3.2499 -3.2472 -3.2202 -3.2047 -2.0991 -2.0862 -2.0652 -2.0408 -1.5020 -1.4592 -1.4356 -1.4069 -1.3974 -1.3783 -0.5681 -0.5510 0.2401 0.2492 1.2530 1.2731 2.3321 2.3617 3.3521 3.4082 3.6388 3.7221 3.8163 3.9134 4.4122 4.5915 4.7576 4.9668 5.1453 5.2711 5.4731 5.5780 5.7708 5.9154 5.9498 6.0835 6.3365 6.4323 7.2871 7.3479 8.1336 8.1580 8.5825 8.7162 8.8288 8.8670 8.9176 9.0771 9.5789 9.6856 10.1310 10.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8375-0.5823 ( 8556 PWs) bands (ev): -5.5329 -5.5329 -5.5179 -5.5179 -5.4871 -5.4871 -5.4763 -5.4763 -5.4036 -5.4036 -4.4030 -4.4030 -4.1214 -4.1214 -3.9183 -3.9183 -3.4159 -3.4159 -3.3327 -3.3327 -3.2775 -3.2775 -3.2276 -3.2276 -3.2173 -3.2173 -3.1858 -3.1858 -2.0846 -2.0846 -2.0103 -2.0103 -1.4760 -1.4760 -1.3669 -1.3669 -1.3580 -1.3580 -0.7624 -0.7624 0.6399 0.6399 1.6118 1.6118 2.3610 2.3610 2.9501 2.9501 3.2038 3.2038 3.8267 3.8267 4.0725 4.0725 4.5027 4.5027 4.9061 4.9061 5.6397 5.6397 5.6905 5.6905 5.8245 5.8245 6.0749 6.0749 7.5383 7.5383 8.0267 8.0267 8.6202 8.6202 8.8979 8.8979 9.4371 9.4371 9.7650 9.7650 10.7999 10.8001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8375-0.2912 ( 8556 PWs) bands (ev): -5.5365 -5.5318 -5.5279 -5.5192 -5.4864 -5.4861 -5.4771 -5.4770 -5.2728 -5.2725 -4.3574 -4.3462 -4.1809 -4.1436 -4.0393 -4.0387 -3.4162 -3.4159 -3.3638 -3.3520 -3.2782 -3.2746 -3.2528 -3.2492 -3.2277 -3.2261 -3.2178 -3.1893 -2.0987 -2.0773 -2.0422 -2.0182 -1.4801 -1.4684 -1.4176 -1.3770 -1.3724 -1.3611 -0.7175 -0.7028 0.2233 0.2340 1.3584 1.4186 2.6040 2.7722 3.0718 3.0870 3.6698 3.8712 3.8921 3.9498 4.3097 4.4280 4.5631 4.6461 5.0398 5.3549 5.3911 5.5312 5.6302 5.8115 5.8839 5.9554 6.3795 6.3901 7.0878 7.1916 7.4237 7.6111 8.8585 8.9120 9.0403 9.0404 9.7038 9.7301 9.8121 9.8824 10.2646 10.3163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8375-1.1647 ( 8534 PWs) bands (ev): -5.5312 -5.5312 -5.5247 -5.5247 -5.4811 -5.4811 -5.4788 -5.4788 -5.1153 -5.1153 -4.2959 -4.2959 -4.2932 -4.2932 -4.1132 -4.1132 -3.4162 -3.4162 -3.3785 -3.3785 -3.2820 -3.2820 -3.2752 -3.2752 -3.2384 -3.2384 -3.2133 -3.2133 -2.0782 -2.0782 -2.0598 -2.0598 -1.4373 -1.4373 -1.4296 -1.4296 -1.3936 -1.3936 -0.6818 -0.6818 -0.1000 -0.1000 1.2110 1.2110 3.3864 3.3864 3.4376 3.4376 3.8568 3.8568 3.9043 3.9043 4.3004 4.3004 4.7162 4.7162 4.8027 4.8027 5.6648 5.6648 6.0292 6.0292 6.2486 6.2486 6.8023 6.8023 7.0935 7.0935 7.4925 7.4925 8.8928 8.8928 9.0405 9.0405 9.5479 9.5479 9.6963 9.6965 9.9454 9.9478 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 0.0000 0.0000 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 6.9384 ev ! total energy = -459.42815263 Ry Harris-Foulkes estimate = -459.42815264 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -113.63464757 Ry hartree contribution = 98.56288704 Ry xc contribution = -160.22013591 Ry ewald contribution = -284.13625616 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 14 iterations Writing output data file Tl2CdGeTe4.save init_run : 10.48s CPU 5.84s WALL ( 1 calls) electrons : 319.06s CPU 187.71s WALL ( 1 calls) Called by init_run: wfcinit : 7.48s CPU 3.91s WALL ( 1 calls) potinit : 0.32s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 245.31s CPU 147.48s WALL ( 15 calls) sum_band : 59.73s CPU 32.03s WALL ( 15 calls) v_of_rho : 1.28s CPU 0.66s WALL ( 15 calls) v_h : 0.06s CPU 0.03s WALL ( 15 calls) v_xc : 1.22s CPU 0.64s WALL ( 15 calls) newd : 12.28s CPU 7.30s WALL ( 15 calls) mix_rho : 0.64s CPU 0.34s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.34s WALL ( 744 calls) cegterg : 237.50s CPU 143.22s WALL ( 360 calls) Called by sum_band: sum_band:bec : 9.54s CPU 4.83s WALL ( 360 calls) addusdens : 8.74s CPU 5.32s WALL ( 15 calls) Called by *egterg: h_psi : 166.97s CPU 94.09s WALL ( 1578 calls) s_psi : 9.12s CPU 5.01s WALL ( 1578 calls) g_psi : 0.08s CPU 0.06s WALL ( 1194 calls) cdiaghg : 49.60s CPU 35.69s WALL ( 1530 calls) cegterg:over : 6.75s CPU 4.52s WALL ( 1194 calls) cegterg:upda : 4.69s CPU 2.86s WALL ( 1194 calls) cegterg:last : 1.00s CPU 0.88s WALL ( 360 calls) cdiaghg:chol : 2.03s CPU 1.41s WALL ( 1530 calls) cdiaghg:inve : 1.16s CPU 0.92s WALL ( 1530 calls) cdiaghg:para : 3.07s CPU 2.26s WALL ( 3060 calls) Called by h_psi: h_psi:vloc : 146.64s CPU 82.70s WALL ( 1578 calls) h_psi:vnl : 20.16s CPU 11.27s WALL ( 1578 calls) add_vuspsi : 11.76s CPU 6.53s WALL ( 1578 calls) General routines calbec : 12.09s CPU 6.63s WALL ( 1938 calls) fft : 3.42s CPU 1.74s WALL ( 459 calls) ffts : 0.12s CPU 0.08s WALL ( 120 calls) fftw : 169.91s CPU 94.64s WALL ( 347412 calls) interpolate : 0.54s CPU 0.28s WALL ( 120 calls) Parallel routines fft_scatter : 128.28s CPU 71.46s WALL ( 347991 calls) PWSCF : 5m38.32s CPU 3m24.52s WALL This run was terminated on: 21:42:40 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=