Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:39 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 23 6 1903 1029 156 Max 36 24 7 1910 1054 163 Sum 1261 847 241 68577 37477 5747 bravais-lattice index = 14 lattice parameter (alat) = 8.1220 a.u. unit-cell volume = 884.9422 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.122042 celldm(2)= 1.000000 celldm(3)= 1.907166 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.907166 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.524338 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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) Ca 10.00 40.07800 Ca( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. 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 0.1747794), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1747794), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1747794), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1747794), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1747794), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1747794), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1747794), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1747794), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1747794), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1747794), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1747794), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1747794), wk = 0.0816327 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 = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 68577 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 37477 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 276, 62) NL pseudopotentials 0.35 Mb ( 138, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1909) G-vector shells 0.01 Mb ( 922) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 276, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.98205, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 7.9 total cpu time spent up to now is 11.8 secs total energy = -470.59559183 Ry Harris-Foulkes estimate = -470.61540575 Ry estimated scf accuracy < 0.06169256 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 4.1 total cpu time spent up to now is 14.6 secs total energy = -470.60402925 Ry Harris-Foulkes estimate = -470.60905181 Ry estimated scf accuracy < 0.00886853 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 5.9 total cpu time spent up to now is 18.5 secs total energy = -470.60669346 Ry Harris-Foulkes estimate = -470.60704852 Ry estimated scf accuracy < 0.00113220 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.18E-06, avg # of iterations = 9.7 total cpu time spent up to now is 23.3 secs total energy = -470.60686272 Ry Harris-Foulkes estimate = -470.60716804 Ry estimated scf accuracy < 0.00065609 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.2 total cpu time spent up to now is 26.0 secs total energy = -470.60699634 Ry Harris-Foulkes estimate = -470.60699837 Ry estimated scf accuracy < 0.00000593 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 5.3 total cpu time spent up to now is 30.4 secs total energy = -470.60700949 Ry Harris-Foulkes estimate = -470.60701455 Ry estimated scf accuracy < 0.00001671 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 4.5 total cpu time spent up to now is 33.1 secs total energy = -470.60701084 Ry Harris-Foulkes estimate = -470.60701187 Ry estimated scf accuracy < 0.00000347 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-09, avg # of iterations = 2.8 total cpu time spent up to now is 35.5 secs total energy = -470.60701059 Ry Harris-Foulkes estimate = -470.60701111 Ry estimated scf accuracy < 0.00000091 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 4.3 total cpu time spent up to now is 38.7 secs total energy = -470.60701090 Ry Harris-Foulkes estimate = -470.60701093 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 4.0 total cpu time spent up to now is 41.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4671 PWs) bands (ev): -33.2375 -33.2375 -33.2346 -33.2346 -14.5168 -14.5168 -14.4946 -14.4946 -14.1616 -14.1616 -14.1246 -14.1246 -14.1084 -14.1084 -14.1023 -14.1023 -2.1066 -2.1066 -1.4818 -1.4818 0.2226 0.2226 0.2412 0.2412 0.3785 0.3785 0.4561 0.4561 0.5307 0.5307 0.5509 0.5509 0.6865 0.6865 0.7157 0.7157 0.7351 0.7351 0.9087 0.9087 3.8704 3.8704 7.3783 7.3783 7.4757 7.4757 7.6659 7.6659 8.4505 8.4505 8.5948 8.5948 8.7775 8.7775 8.8800 8.8800 9.2943 9.2943 9.6443 9.6443 9.6677 9.6677 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1748 ( 4678 PWs) bands (ev): -33.2368 -33.2368 -33.2354 -33.2354 -14.5107 -14.5107 -14.4996 -14.4996 -14.1531 -14.1531 -14.1345 -14.1345 -14.1069 -14.1069 -14.1038 -14.1038 -1.9651 -1.9651 -1.6540 -1.6540 0.2273 0.2273 0.2365 0.2365 0.3933 0.3933 0.4317 0.4317 0.5358 0.5358 0.5458 0.5458 0.6937 0.6937 0.7082 0.7082 0.7568 0.7568 0.8330 0.8330 4.5514 4.5514 6.1540 6.1540 7.5675 7.5675 7.6699 7.6699 8.0641 8.0641 8.1855 8.1855 8.9078 8.9078 9.1776 9.1776 9.8867 9.8867 9.9122 9.9122 10.1997 10.1998 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 0.5562 0.5562 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4663 PWs) bands (ev): -33.2370 -33.2370 -33.2341 -33.2341 -14.5185 -14.5185 -14.4979 -14.4979 -14.1627 -14.1627 -14.1264 -14.1264 -14.1142 -14.1142 -14.1078 -14.1078 -1.9185 -1.9185 -1.3640 -1.3640 0.2407 0.2407 0.2497 0.2497 0.3793 0.3793 0.4412 0.4412 0.5578 0.5578 0.5647 0.5647 0.6858 0.6858 0.7049 0.7049 0.7443 0.7443 0.9176 0.9176 4.1351 4.1351 5.9247 5.9247 6.5527 6.5527 7.2142 7.2142 7.6298 7.6298 7.7072 7.7072 8.9284 8.9284 9.4397 9.4397 9.8592 9.8592 10.2113 10.2113 10.6830 10.6830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1748 ( 4659 PWs) bands (ev): -33.2363 -33.2363 -33.2348 -33.2348 -14.5128 -14.5128 -14.5025 -14.5025 -14.1542 -14.1542 -14.1360 -14.1360 -14.1127 -14.1127 -14.1095 -14.1095 -1.7902 -1.7902 -1.5134 -1.5134 0.2427 0.2427 0.2472 0.2472 0.3916 0.3916 0.4227 0.4227 0.5583 0.5583 0.5619 0.5619 0.6895 0.6895 0.6993 0.6993 0.7682 0.7682 0.8460 0.8460 4.7587 4.7587 6.0303 6.0303 6.1358 6.1358 6.6521 6.6521 7.3267 7.3267 7.5624 7.5624 9.3284 9.3284 9.5941 9.5941 10.2397 10.2397 10.3804 10.3804 10.4397 10.4397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4665 PWs) bands (ev): -33.2358 -33.2358 -33.2330 -33.2330 -14.5226 -14.5226 -14.5058 -14.5058 -14.1654 -14.1654 -14.1361 -14.1361 -14.1212 -14.1212 -14.1193 -14.1193 -1.4211 -1.4211 -1.0724 -1.0724 0.2823 0.2823 0.2900 0.2900 0.3866 0.3866 0.4307 0.4307 0.6086 0.6086 0.6189 0.6189 0.6843 0.6843 0.6935 0.6935 0.7738 0.7738 0.9666 0.9666 4.0756 4.0756 4.6182 4.6182 4.8635 4.8635 6.7360 6.7360 6.8345 6.8345 7.5515 7.5515 8.4763 8.4763 8.8975 8.8975 9.6509 9.6509 10.7426 10.7426 11.2623 11.2623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1748 ( 4663 PWs) bands (ev): -33.2351 -33.2351 -33.2337 -33.2337 -14.5179 -14.5179 -14.5095 -14.5095 -14.1575 -14.1575 -14.1419 -14.1419 -14.1228 -14.1228 -14.1209 -14.1209 -1.3342 -1.3342 -1.1591 -1.1591 0.2838 0.2838 0.2876 0.2876 0.3961 0.3961 0.4183 0.4183 0.6101 0.6101 0.6152 0.6152 0.6845 0.6845 0.6896 0.6896 0.8058 0.8058 0.8965 0.8965 4.1446 4.1446 4.4016 4.4016 5.5071 5.5071 6.7615 6.7615 6.7853 6.7853 6.8426 6.8426 8.6633 8.6633 8.8118 8.8118 9.7938 9.7938 10.6983 10.6983 11.0467 11.0469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4662 PWs) bands (ev): -33.2348 -33.2348 -33.2320 -33.2320 -14.5264 -14.5264 -14.5125 -14.5125 -14.1683 -14.1683 -14.1471 -14.1471 -14.1271 -14.1271 -14.1230 -14.1230 -0.9091 -0.9091 -0.8222 -0.8222 0.3262 0.3262 0.3322 0.3322 0.4332 0.4332 0.4535 0.4535 0.6634 0.6634 0.6713 0.6713 0.6966 0.6966 0.7014 0.7014 0.9153 0.9153 1.0904 1.0904 2.6698 2.6698 3.3000 3.3000 5.8557 5.8557 6.2713 6.2713 6.5085 6.5085 7.0054 7.0054 8.0473 8.0473 8.4621 8.4621 9.8539 9.8539 11.5158 11.5164 11.5797 11.5799 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 0.8119 0.8119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1748 ( 4673 PWs) bands (ev): -33.2341 -33.2341 -33.2327 -33.2327 -14.5224 -14.5224 -14.5155 -14.5155 -14.1614 -14.1614 -14.1499 -14.1499 -14.1283 -14.1283 -14.1272 -14.1272 -0.8836 -0.8836 -0.8400 -0.8400 0.3268 0.3268 0.3299 0.3299 0.4385 0.4385 0.4486 0.4486 0.6636 0.6636 0.6676 0.6676 0.6972 0.6972 0.6999 0.6999 0.9564 0.9564 1.0436 1.0436 2.7711 2.7711 3.0743 3.0743 6.3078 6.3078 6.3429 6.3429 6.4506 6.4506 7.1095 7.1095 8.1601 8.1601 8.2277 8.2277 9.4562 9.4562 9.9328 9.9328 11.5492 11.5492 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4657 PWs) bands (ev): -33.2361 -33.2361 -33.2333 -33.2333 -14.5214 -14.5214 -14.5035 -14.5035 -14.1643 -14.1643 -14.1318 -14.1318 -14.1209 -14.1209 -14.1165 -14.1165 -1.5736 -1.5736 -1.1563 -1.1563 0.2616 0.2616 0.2792 0.2792 0.3818 0.3818 0.4348 0.4348 0.5828 0.5828 0.6109 0.6109 0.6852 0.6852 0.6934 0.6934 0.7632 0.7632 0.9479 0.9479 4.6277 4.6277 4.6965 4.6965 5.1445 5.1445 6.4391 6.4391 6.7410 6.7410 7.6121 7.6121 9.1525 9.1525 9.1970 9.1970 10.0734 10.0734 10.5577 10.5577 11.2289 11.2290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1748 ( 4658 PWs) bands (ev): -33.2354 -33.2354 -33.2340 -33.2340 -14.5164 -14.5164 -14.5074 -14.5074 -14.1562 -14.1562 -14.1393 -14.1393 -14.1211 -14.1211 -14.1182 -14.1182 -1.4725 -1.4725 -1.2632 -1.2632 0.2619 0.2619 0.2780 0.2780 0.3891 0.3891 0.4235 0.4235 0.5824 0.5824 0.6090 0.6090 0.6848 0.6848 0.6899 0.6899 0.7923 0.7923 0.8783 0.8783 4.6844 4.6844 4.9637 4.9637 5.3336 5.3336 6.4619 6.4619 6.6685 6.6685 6.7539 6.7539 9.1965 9.1965 9.8064 9.8064 9.9015 9.9015 10.4295 10.4295 10.5911 10.5911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4670 PWs) bands (ev): -33.2350 -33.2350 -33.2323 -33.2323 -14.5254 -14.5254 -14.5107 -14.5107 -14.1666 -14.1666 -14.1424 -14.1424 -14.1267 -14.1267 -14.1252 -14.1252 -1.0511 -1.0511 -0.8695 -0.8695 0.3008 0.3008 0.3171 0.3171 0.3779 0.3779 0.4958 0.4958 0.6268 0.6268 0.6661 0.6661 0.6837 0.6837 0.6957 0.6957 0.8418 0.8418 1.0668 1.0668 3.3096 3.3096 3.7279 3.7279 5.4889 5.4889 5.6100 5.6100 5.9885 5.9885 7.3338 7.3338 8.6681 8.6681 9.3084 9.3084 10.3806 10.3806 10.6820 10.6820 11.0355 11.0355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1748 ( 4659 PWs) bands (ev): -33.2343 -33.2343 -33.2329 -33.2329 -14.5212 -14.5212 -14.5139 -14.5139 -14.1590 -14.1590 -14.1455 -14.1455 -14.1290 -14.1290 -14.1283 -14.1283 -1.0033 -1.0033 -0.9095 -0.9095 0.3017 0.3017 0.3157 0.3157 0.3790 0.3790 0.4939 0.4939 0.6264 0.6264 0.6660 0.6660 0.6824 0.6824 0.6931 0.6931 0.8793 0.8793 1.0039 1.0039 3.3735 3.3735 3.5785 3.5785 5.6820 5.6820 5.8066 5.8066 6.1088 6.1088 7.0922 7.0922 8.4476 8.4476 9.1208 9.1208 10.2963 10.2963 10.4963 10.4963 11.3163 11.3164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4664 PWs) bands (ev): -33.2346 -33.2346 -33.2318 -33.2318 -14.5272 -14.5272 -14.5141 -14.5141 -14.1675 -14.1675 -14.1477 -14.1477 -14.1309 -14.1309 -14.1264 -14.1264 -0.7799 -0.7799 -0.7367 -0.7367 0.3252 0.3252 0.3412 0.3412 0.3689 0.3689 0.5485 0.5485 0.6640 0.6640 0.6786 0.6786 0.6884 0.6884 0.7043 0.7043 1.0576 1.0576 1.1771 1.1771 2.5355 2.5355 3.0404 3.0404 5.3187 5.3187 5.7285 5.7285 6.2894 6.2894 6.7662 6.7662 8.5978 8.5978 9.2122 9.2122 10.3664 10.3664 10.5656 10.5656 11.6477 11.6480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1748 ( 4669 PWs) bands (ev): -33.2339 -33.2339 -33.2325 -33.2325 -14.5235 -14.5235 -14.5169 -14.5169 -14.1606 -14.1606 -14.1493 -14.1493 -14.1325 -14.1325 -14.1314 -14.1314 -0.7768 -0.7768 -0.7334 -0.7334 0.3245 0.3245 0.3403 0.3403 0.3691 0.3691 0.5476 0.5476 0.6632 0.6632 0.6743 0.6743 0.6916 0.6916 0.7039 0.7039 1.0615 1.0615 1.1797 1.1797 2.6152 2.6152 2.8627 2.8627 5.4105 5.4105 5.6128 5.6128 6.6642 6.6642 7.0982 7.0982 8.1817 8.1817 8.7312 8.7312 10.3251 10.3251 10.3307 10.3307 11.5671 11.5672 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4665 PWs) bands (ev): -33.2344 -33.2344 -33.2317 -33.2317 -14.5276 -14.5276 -14.5144 -14.5144 -14.1660 -14.1660 -14.1455 -14.1455 -14.1342 -14.1342 -14.1305 -14.1305 -0.7528 -0.7528 -0.6770 -0.6770 0.3213 0.3213 0.3227 0.3227 0.3502 0.3502 0.6014 0.6014 0.6509 0.6509 0.6746 0.6746 0.6811 0.6811 0.6944 0.6944 1.0742 1.0742 1.2753 1.2753 2.8466 2.8466 2.9859 2.9859 4.4286 4.4286 5.3022 5.3022 6.2831 6.2831 6.9439 6.9439 8.9171 8.9171 9.7308 9.7308 10.4513 10.4513 10.7449 10.7449 11.1911 11.1911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1748 ( 4657 PWs) bands (ev): -33.2338 -33.2338 -33.2323 -33.2323 -14.5238 -14.5238 -14.5173 -14.5173 -14.1583 -14.1583 -14.1454 -14.1454 -14.1373 -14.1373 -14.1363 -14.1363 -0.7466 -0.7466 -0.6766 -0.6766 0.3206 0.3206 0.3221 0.3221 0.3502 0.3502 0.5995 0.5995 0.6509 0.6509 0.6701 0.6701 0.6865 0.6865 0.6930 0.6930 1.0873 1.0873 1.2582 1.2582 2.8498 2.8498 2.9245 2.9245 4.6111 4.6111 5.0397 5.0397 6.7018 6.7018 7.1789 7.1789 8.3450 8.3450 8.8265 8.8265 10.9355 10.9355 11.4584 11.4584 11.5956 11.5956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1748 ( 4659 PWs) bands (ev): -33.2363 -33.2363 -33.2348 -33.2348 -14.5128 -14.5128 -14.5025 -14.5025 -14.1542 -14.1542 -14.1360 -14.1360 -14.1127 -14.1127 -14.1095 -14.1095 -1.7902 -1.7902 -1.5134 -1.5134 0.2427 0.2427 0.2472 0.2472 0.3916 0.3916 0.4227 0.4227 0.5583 0.5583 0.5619 0.5619 0.6895 0.6895 0.6993 0.6993 0.7682 0.7682 0.8460 0.8460 4.7587 4.7587 6.0303 6.0303 6.1358 6.1358 6.6521 6.6521 7.3267 7.3267 7.5624 7.5624 9.3284 9.3284 9.5941 9.5941 10.2397 10.2397 10.3804 10.3804 10.4397 10.4397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1748 ( 4663 PWs) bands (ev): -33.2351 -33.2351 -33.2337 -33.2337 -14.5179 -14.5179 -14.5095 -14.5095 -14.1575 -14.1575 -14.1419 -14.1419 -14.1228 -14.1228 -14.1209 -14.1209 -1.3342 -1.3342 -1.1591 -1.1591 0.2838 0.2838 0.2876 0.2876 0.3961 0.3961 0.4183 0.4183 0.6101 0.6101 0.6152 0.6152 0.6845 0.6845 0.6896 0.6896 0.8058 0.8058 0.8965 0.8965 4.1446 4.1446 4.4016 4.4016 5.5071 5.5071 6.7615 6.7615 6.7853 6.7853 6.8426 6.8426 8.6633 8.6633 8.8118 8.8118 9.7938 9.7938 10.6983 10.6983 11.0466 11.0470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1748 ( 4673 PWs) bands (ev): -33.2341 -33.2341 -33.2327 -33.2327 -14.5224 -14.5224 -14.5155 -14.5155 -14.1614 -14.1614 -14.1499 -14.1499 -14.1283 -14.1283 -14.1272 -14.1272 -0.8836 -0.8836 -0.8400 -0.8400 0.3268 0.3268 0.3299 0.3299 0.4385 0.4385 0.4486 0.4486 0.6636 0.6636 0.6676 0.6676 0.6972 0.6972 0.6999 0.6999 0.9564 0.9564 1.0436 1.0436 2.7711 2.7711 3.0743 3.0743 6.3078 6.3078 6.3429 6.3429 6.4506 6.4506 7.1095 7.1095 8.1601 8.1601 8.2277 8.2277 9.4562 9.4562 9.9328 9.9328 11.5492 11.5492 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1748 ( 4659 PWs) bands (ev): -33.2343 -33.2343 -33.2329 -33.2329 -14.5212 -14.5212 -14.5139 -14.5139 -14.1590 -14.1590 -14.1455 -14.1455 -14.1290 -14.1290 -14.1283 -14.1283 -1.0033 -1.0033 -0.9095 -0.9095 0.3017 0.3017 0.3157 0.3157 0.3790 0.3790 0.4939 0.4939 0.6264 0.6264 0.6660 0.6660 0.6824 0.6824 0.6931 0.6931 0.8793 0.8793 1.0039 1.0039 3.3735 3.3735 3.5785 3.5785 5.6820 5.6820 5.8066 5.8066 6.1088 6.1088 7.0922 7.0922 8.4476 8.4476 9.1208 9.1208 10.2962 10.2962 10.4964 10.4964 11.3163 11.3163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0672 ev ! total energy = -470.60701092 Ry Harris-Foulkes estimate = -470.60701092 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -225.87583347 Ry hartree contribution = 151.23156182 Ry xc contribution = -131.96097141 Ry ewald contribution = -264.00170792 Ry smearing contrib. (-TS) = -0.00005993 Ry convergence has been achieved in 10 iterations Writing output data file CaZnGe.save init_run : 1.14s CPU 1.27s WALL ( 1 calls) electrons : 36.99s CPU 38.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.87s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 31.80s CPU 32.79s WALL ( 11 calls) sum_band : 4.28s CPU 4.35s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.90s CPU 0.91s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 460 calls) cegterg : 30.45s CPU 30.87s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.99s CPU 0.99s WALL ( 220 calls) addusdens : 0.62s CPU 0.62s WALL ( 11 calls) Called by *egterg: h_psi : 14.77s CPU 14.88s WALL ( 1440 calls) s_psi : 1.22s CPU 1.24s WALL ( 1440 calls) g_psi : 0.07s CPU 0.04s WALL ( 1200 calls) cdiaghg : 11.86s CPU 12.12s WALL ( 1400 calls) cegterg:over : 1.18s CPU 1.13s WALL ( 1200 calls) cegterg:upda : 1.06s CPU 1.13s WALL ( 1200 calls) cegterg:last : 0.27s CPU 0.28s WALL ( 220 calls) cdiaghg:chol : 0.60s CPU 0.69s WALL ( 1400 calls) cdiaghg:inve : 0.41s CPU 0.47s WALL ( 1400 calls) cdiaghg:para : 0.76s CPU 0.78s WALL ( 2800 calls) Called by h_psi: h_psi:vloc : 11.80s CPU 11.97s WALL ( 1440 calls) h_psi:vnl : 2.89s CPU 2.85s WALL ( 1440 calls) add_vuspsi : 1.51s CPU 1.47s WALL ( 1440 calls) General routines calbec : 1.78s CPU 1.79s WALL ( 1660 calls) fft : 0.08s CPU 0.10s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 12.83s CPU 12.99s WALL ( 186916 calls) interpolate : 0.03s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 5.30s CPU 5.37s WALL ( 187339 calls) PWSCF : 41.34s CPU 44.72s WALL This run was terminated on: 16:39:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=