Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 6:43 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 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 31 22 6 1745 1058 164 Max 32 23 7 1752 1081 175 Sum 1125 821 241 62943 38491 6087 bravais-lattice index = 14 lattice parameter (alat) = 7.3132 a.u. unit-cell volume = 859.0874 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 7.313240 celldm(2)= 1.000000 celldm(3)= 2.196382 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 2.196382 ) 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 0.455294 ) 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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 Ge 4.00 72.64000 Ge( 1.00) Hf 12.00 178.49000 Hf( 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 = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1517647), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1517647), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1517647), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1517647), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1517647), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1517647), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1517647), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1517647), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1517647), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1517647), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 62943 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 38491 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 266, 52) NL pseudopotentials 0.33 Mb ( 133, 164) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1748) G-vector shells 0.01 Mb ( 838) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 266, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.26 Mb ( 164, 2, 52) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 43.99454, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 42.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 = 6.98E-04, avg # of iterations = 1.6 total cpu time spent up to now is 7.2 secs total energy = -331.10947146 Ry Harris-Foulkes estimate = -331.34432103 Ry estimated scf accuracy < 0.31040820 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-04, avg # of iterations = 4.6 total cpu time spent up to now is 10.4 secs total energy = -330.85762666 Ry Harris-Foulkes estimate = -331.72756856 Ry estimated scf accuracy < 3.04643993 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-04, avg # of iterations = 4.0 total cpu time spent up to now is 13.2 secs total energy = -331.28744509 Ry Harris-Foulkes estimate = -331.29473880 Ry estimated scf accuracy < 0.02146606 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-05, avg # of iterations = 3.3 total cpu time spent up to now is 15.5 secs total energy = -331.29065096 Ry Harris-Foulkes estimate = -331.29388127 Ry estimated scf accuracy < 0.00741773 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 2.9 total cpu time spent up to now is 17.6 secs total energy = -331.29195326 Ry Harris-Foulkes estimate = -331.29197569 Ry estimated scf accuracy < 0.00007323 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 5.5 total cpu time spent up to now is 21.1 secs total energy = -331.29203149 Ry Harris-Foulkes estimate = -331.29204262 Ry estimated scf accuracy < 0.00002953 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-08, avg # of iterations = 2.1 total cpu time spent up to now is 23.0 secs total energy = -331.29203202 Ry Harris-Foulkes estimate = -331.29203428 Ry estimated scf accuracy < 0.00000450 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 4.0 total cpu time spent up to now is 25.6 secs total energy = -331.29203372 Ry Harris-Foulkes estimate = -331.29203404 Ry estimated scf accuracy < 0.00000073 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 2.9 total cpu time spent up to now is 27.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4767 PWs) bands (ev): -50.9397 -50.9397 -50.9396 -50.9396 -25.2541 -25.2541 -25.2517 -25.2517 -17.5346 -17.5346 -17.5332 -17.5332 -17.5315 -17.5315 -17.5169 -17.5169 -2.1140 -2.1140 -0.0266 -0.0266 0.1432 0.1432 6.5898 6.5898 6.8732 6.8732 6.9935 6.9935 8.0997 8.0997 8.4727 8.4727 8.9237 8.9237 9.0830 9.0830 9.5228 9.5228 10.0871 10.0871 10.8678 10.8678 11.1934 11.1934 11.6912 11.6912 11.6914 11.6914 13.0674 13.0674 13.1940 13.1945 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 0.0020 0.0020 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1518 ( 4800 PWs) bands (ev): -50.9397 -50.9397 -50.9396 -50.9396 -25.2538 -25.2538 -25.2523 -25.2523 -17.5343 -17.5343 -17.5322 -17.5322 -17.5297 -17.5297 -17.5205 -17.5205 -2.0158 -2.0158 -0.6494 -0.6494 0.7688 0.7688 5.6290 5.6290 7.0051 7.0051 8.0215 8.0215 8.4428 8.4428 8.5862 8.5862 8.8598 8.8598 8.8977 8.8977 9.4117 9.4117 9.9598 9.9598 10.5754 10.5754 10.9883 10.9883 11.7390 11.7390 12.0081 12.0081 13.1015 13.1015 13.1735 13.1735 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 4822 PWs) bands (ev): -50.9395 -50.9395 -50.9394 -50.9394 -25.2556 -25.2556 -25.2539 -25.2539 -17.5448 -17.5448 -17.5411 -17.5411 -17.5308 -17.5308 -17.5175 -17.5175 -1.9280 -1.9280 0.0645 0.0645 0.3100 0.3100 5.9499 5.9499 6.2509 6.2509 6.7783 6.7783 8.2711 8.2711 8.6078 8.6078 8.9296 8.9296 9.0641 9.0641 9.3903 9.3903 10.0422 10.0422 10.5613 10.5613 11.3104 11.3104 11.9924 11.9924 12.4483 12.4483 12.6664 12.6664 12.8124 12.8124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1518 ( 4806 PWs) bands (ev): -50.9394 -50.9394 -50.9394 -50.9394 -25.2553 -25.2553 -25.2541 -25.2541 -17.5440 -17.5440 -17.5417 -17.5417 -17.5279 -17.5279 -17.5204 -17.5204 -1.8386 -1.8386 -0.4702 -0.4702 0.8247 0.8247 5.7620 5.7620 6.0026 6.0026 7.0880 7.0880 8.3471 8.3471 8.6373 8.6373 8.9926 8.9926 9.1611 9.1611 9.6888 9.6888 9.9401 9.9401 10.3987 10.3987 10.9526 10.9526 11.8729 11.8729 12.6220 12.6220 12.7402 12.7402 13.0955 13.0955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 4832 PWs) bands (ev): -50.9390 -50.9390 -50.9389 -50.9389 -25.2589 -25.2589 -25.2576 -25.2576 -17.5678 -17.5678 -17.5646 -17.5646 -17.5244 -17.5244 -17.5158 -17.5158 -1.4043 -1.4043 0.1990 0.1990 0.8057 0.8057 4.2911 4.2911 5.3085 5.3085 6.8218 6.8218 7.9824 7.9824 8.5577 8.5577 8.9939 8.9939 9.4517 9.4517 9.5570 9.5570 9.9134 9.9134 10.4181 10.4181 11.0957 11.0957 12.2141 12.2141 12.5136 12.5136 12.9335 12.9335 13.5981 13.5981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1518 ( 4818 PWs) bands (ev): -50.9389 -50.9389 -50.9389 -50.9389 -25.2585 -25.2585 -25.2579 -25.2579 -17.5672 -17.5672 -17.5653 -17.5653 -17.5223 -17.5223 -17.5175 -17.5175 -1.3396 -1.3396 -0.0430 -0.0430 0.9665 0.9665 4.3022 4.3022 5.6334 5.6334 6.7242 6.7242 7.3185 7.3185 8.5595 8.5595 9.2481 9.2481 9.4836 9.4836 9.7710 9.7710 9.8749 9.8749 10.7482 10.7482 10.9337 10.9337 12.1271 12.1271 12.3669 12.3669 12.9593 12.9593 13.2891 13.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 4814 PWs) bands (ev): -50.9385 -50.9385 -50.9385 -50.9385 -25.2611 -25.2611 -25.2608 -25.2608 -17.5854 -17.5854 -17.5843 -17.5843 -17.5179 -17.5179 -17.5149 -17.5149 -0.6673 -0.6673 -0.0085 -0.0085 1.6331 1.6331 2.7995 2.7995 5.0569 5.0569 5.7633 5.7633 8.4846 8.4846 8.8416 8.8416 9.0147 9.0147 9.4937 9.4937 9.6558 9.6558 10.0393 10.0393 10.3102 10.3102 11.3327 11.3327 11.5433 11.5433 12.3982 12.3982 13.2687 13.2687 13.6868 13.6868 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 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1518 ( 4813 PWs) bands (ev): -50.9385 -50.9385 -50.9385 -50.9385 -25.2611 -25.2611 -25.2608 -25.2608 -17.5853 -17.5853 -17.5845 -17.5845 -17.5172 -17.5172 -17.5155 -17.5155 -0.6356 -0.6356 -0.0173 -0.0173 1.5345 1.5345 2.7445 2.7445 5.4377 5.4377 6.0855 6.0855 7.5754 7.5754 8.6155 8.6155 8.7320 8.7320 9.0590 9.0590 10.1631 10.1631 10.4177 10.4177 10.6361 10.6361 11.6066 11.6066 11.7869 11.7869 12.4503 12.4503 13.2253 13.2253 13.5871 13.5871 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 0.5015 0.5015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4837 PWs) bands (ev): -50.9393 -50.9393 -50.9392 -50.9392 -25.2572 -25.2572 -25.2555 -25.2555 -17.5496 -17.5496 -17.5473 -17.5473 -17.5336 -17.5336 -17.5205 -17.5205 -1.7501 -1.7501 0.1420 0.1420 0.4766 0.4766 5.6424 5.6424 6.1133 6.1133 6.8636 6.8636 7.4648 7.4648 7.9676 7.9676 8.8747 8.8747 9.1852 9.1852 9.2307 9.2307 10.5754 10.5754 10.7122 10.7122 11.0930 11.0930 12.1361 12.1361 12.4156 12.4156 13.0419 13.0419 13.3315 13.3315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1518 ( 4808 PWs) bands (ev): -50.9392 -50.9392 -50.9392 -50.9392 -25.2567 -25.2567 -25.2557 -25.2557 -17.5492 -17.5492 -17.5478 -17.5478 -17.5305 -17.5305 -17.5231 -17.5231 -1.6689 -1.6689 -0.3049 -0.3049 0.8871 0.8871 5.6437 5.6437 5.9256 5.9256 7.0162 7.0162 7.4513 7.4513 8.0272 8.0272 8.6253 8.6253 9.1993 9.1993 9.9915 9.9915 10.0287 10.0287 10.6939 10.6939 11.1895 11.1895 11.6873 11.6873 12.5642 12.5642 13.1895 13.1895 13.4652 13.4652 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 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 4828 PWs) bands (ev): -50.9387 -50.9387 -50.9387 -50.9387 -25.2604 -25.2604 -25.2591 -25.2591 -17.5698 -17.5698 -17.5675 -17.5675 -17.5295 -17.5295 -17.5209 -17.5209 -1.2519 -1.2519 0.2474 0.2474 0.9750 0.9750 4.3775 4.3775 5.5083 5.5083 6.7554 6.7554 7.4373 7.4373 7.9801 7.9801 8.1827 8.1827 9.0075 9.0075 9.4493 9.4493 10.2727 10.2727 10.3899 10.3899 11.3590 11.3590 11.8922 11.8922 12.8864 12.8864 13.0498 13.0498 13.8118 13.8118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1518 ( 4816 PWs) bands (ev): -50.9387 -50.9387 -50.9387 -50.9387 -25.2600 -25.2600 -25.2592 -25.2592 -17.5694 -17.5694 -17.5680 -17.5680 -17.5275 -17.5275 -17.5226 -17.5226 -1.1935 -1.1935 0.0615 0.0615 1.0816 1.0816 4.3738 4.3738 5.8420 5.8420 6.6319 6.6319 7.2135 7.2135 7.7644 7.7644 8.3104 8.3104 9.1498 9.1498 9.5916 9.5916 9.9420 9.9420 10.4439 10.4439 11.3028 11.3028 11.9557 11.9557 12.9612 12.9612 13.3325 13.3325 13.4475 13.4475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 4827 PWs) bands (ev): -50.9383 -50.9383 -50.9383 -50.9383 -25.2627 -25.2627 -25.2622 -25.2622 -17.5869 -17.5869 -17.5859 -17.5859 -17.5235 -17.5235 -17.5206 -17.5206 -0.5598 -0.5598 0.0474 0.0474 1.8048 1.8048 2.9602 2.9602 5.2406 5.2406 5.8190 5.8190 7.9926 7.9926 8.5101 8.5101 8.7179 8.7179 8.7958 8.7958 9.4585 9.4585 9.7309 9.7309 9.8370 9.8370 10.1879 10.1879 12.7383 12.7384 13.1713 13.1713 13.5309 13.5309 13.7586 13.7586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1518 ( 4815 PWs) bands (ev): -50.9383 -50.9383 -50.9383 -50.9383 -25.2625 -25.2625 -25.2622 -25.2622 -17.5868 -17.5868 -17.5861 -17.5861 -17.5227 -17.5227 -17.5210 -17.5210 -0.5311 -0.5311 0.0401 0.0401 1.7176 1.7176 2.9052 2.9052 5.5720 5.5720 6.0712 6.0712 7.5752 7.5752 8.1332 8.1332 8.5245 8.5245 8.8034 8.8034 9.2195 9.2195 9.9316 9.9316 10.0907 10.0907 10.6501 10.6501 12.5192 12.5192 12.9876 12.9876 13.5454 13.5454 13.7395 13.7395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 4819 PWs) bands (ev): -50.9382 -50.9382 -50.9382 -50.9382 -25.2634 -25.2634 -25.2624 -25.2624 -17.5808 -17.5808 -17.5797 -17.5797 -17.5337 -17.5337 -17.5272 -17.5272 -0.8334 -0.8334 0.3079 0.3079 1.4790 1.4790 4.2594 4.2594 5.9959 5.9959 6.2805 6.2805 6.4616 6.4616 6.9355 6.9355 8.4035 8.4035 8.4742 8.4742 9.3841 9.3841 9.7926 9.7926 9.9499 9.9499 10.0564 10.0564 12.7568 12.7568 13.0806 13.0806 13.5445 13.5445 13.8694 13.8694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1518 ( 4837 PWs) bands (ev): -50.9382 -50.9382 -50.9382 -50.9382 -25.2633 -25.2633 -25.2627 -25.2627 -17.5808 -17.5808 -17.5800 -17.5800 -17.5323 -17.5323 -17.5286 -17.5286 -0.7917 -0.7917 0.2390 0.2390 1.4726 1.4726 4.2583 4.2583 5.9413 5.9413 6.2748 6.2748 6.5750 6.5750 7.5050 7.5050 7.8725 7.8725 8.5604 8.5604 9.1211 9.1211 9.5923 9.5923 9.8428 9.8428 10.2979 10.2979 12.9565 12.9565 13.1115 13.1115 13.6446 13.6446 13.9518 13.9518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 4837 PWs) bands (ev): -50.9378 -50.9378 -50.9378 -50.9378 -25.2657 -25.2657 -25.2655 -25.2655 -17.5942 -17.5942 -17.5938 -17.5938 -17.5313 -17.5313 -17.5291 -17.5291 -0.2801 -0.2801 0.1662 0.1662 2.2974 2.2974 3.3521 3.3521 5.6450 5.6450 5.8336 5.8336 6.9420 6.9420 7.3111 7.3111 8.0157 8.0157 8.2677 8.2677 8.6876 8.6876 9.0598 9.0598 9.6365 9.6365 9.7442 9.7442 13.2087 13.2087 13.4613 13.4613 13.8327 13.8327 14.1997 14.1997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1518 ( 4837 PWs) bands (ev): -50.9378 -50.9378 -50.9378 -50.9378 -25.2657 -25.2657 -25.2655 -25.2655 -17.5942 -17.5942 -17.5938 -17.5938 -17.5309 -17.5309 -17.5296 -17.5296 -0.2592 -0.2592 0.1636 0.1636 2.2380 2.2380 3.3149 3.3149 5.7208 5.7208 5.8140 5.8140 7.2329 7.2329 7.3531 7.3531 7.9333 7.9333 8.1863 8.1863 8.5204 8.5204 9.1431 9.1431 9.5819 9.5819 9.8302 9.8302 13.0390 13.0390 13.3159 13.3159 13.7459 13.7459 14.0058 14.0058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 4842 PWs) bands (ev): -50.9374 -50.9374 -50.9373 -50.9373 -25.2682 -25.2682 -25.2681 -25.2681 -17.6041 -17.6041 -17.6040 -17.6040 -17.5331 -17.5331 -17.5323 -17.5323 0.0378 0.0378 0.2072 0.2072 3.0069 3.0069 3.5389 3.5389 5.6386 5.6386 5.7035 5.7035 6.3173 6.3173 6.8738 6.8738 7.2409 7.2409 7.9692 7.9692 8.1731 8.1731 8.5652 8.5652 9.5676 9.5676 9.6286 9.6286 13.4309 13.4309 14.0896 14.0896 14.2315 14.2315 14.2600 14.2600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1518 ( 4862 PWs) bands (ev): -50.9374 -50.9374 -50.9373 -50.9373 -25.2683 -25.2683 -25.2682 -25.2682 -17.6042 -17.6042 -17.6040 -17.6040 -17.5330 -17.5330 -17.5326 -17.5326 0.0496 0.0496 0.2112 0.2112 2.9794 2.9794 3.5379 3.5379 5.4467 5.4467 5.6916 5.6916 6.3360 6.3360 6.5326 6.5326 7.7105 7.7105 8.1240 8.1240 8.5518 8.5518 8.7771 8.7771 9.4221 9.4221 9.5681 9.5681 13.0598 13.0598 13.1585 13.1585 13.8518 13.8518 14.0966 14.0966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6067 ev ! total energy = -331.29203385 Ry Harris-Foulkes estimate = -331.29203385 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.26122035 Ry hartree contribution = 42.04690039 Ry xc contribution = -129.96412438 Ry ewald contribution = -196.11350877 Ry smearing contrib. (-TS) = -0.00008075 Ry convergence has been achieved in 9 iterations Writing output data file HfGeTe.save init_run : 0.98s CPU 1.06s WALL ( 1 calls) electrons : 23.75s CPU 24.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.71s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 19.64s CPU 19.94s WALL ( 10 calls) sum_band : 3.34s CPU 3.41s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.75s CPU 0.77s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 420 calls) cegterg : 18.53s CPU 18.74s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.88s WALL ( 200 calls) addusdens : 0.50s CPU 0.49s WALL ( 10 calls) Called by *egterg: h_psi : 10.86s CPU 11.13s WALL ( 896 calls) s_psi : 1.02s CPU 0.92s WALL ( 896 calls) g_psi : 0.06s CPU 0.03s WALL ( 676 calls) cdiaghg : 5.20s CPU 5.32s WALL ( 856 calls) cegterg:over : 0.60s CPU 0.69s WALL ( 676 calls) cegterg:upda : 0.67s CPU 0.60s WALL ( 676 calls) cegterg:last : 0.22s CPU 0.19s WALL ( 201 calls) cdiaghg:chol : 0.29s CPU 0.31s WALL ( 856 calls) cdiaghg:inve : 0.22s CPU 0.20s WALL ( 856 calls) cdiaghg:para : 0.33s CPU 0.32s WALL ( 1712 calls) Called by h_psi: h_psi:vloc : 8.80s CPU 8.99s WALL ( 896 calls) h_psi:vnl : 2.02s CPU 2.11s WALL ( 896 calls) add_vuspsi : 1.00s CPU 1.08s WALL ( 896 calls) General routines calbec : 1.30s CPU 1.33s WALL ( 1096 calls) fft : 0.10s CPU 0.08s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 9.56s CPU 9.86s WALL ( 142292 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 4.12s CPU 4.17s WALL ( 142676 calls) PWSCF : 27.83s CPU 29.17s WALL This run was terminated on: 19: 7:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=