Program PWSCF v.5.1.1 starts on 13Oct2015 at 14:33:22 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 24 7 1278 559 87 Max 43 25 8 1284 574 91 Sum 2053 1189 349 61527 27221 4285 bravais-lattice index = 14 lattice parameter (alat) = 9.5888 a.u. unit-cell volume = 623.4244 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.588844 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 3 for Zn read from file: /home/autes/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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 61527 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27221 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 144, 50) NL pseudopotentials 0.14 Mb ( 72, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1283) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 144, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.19 Mb ( 124, 2, 50) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 41.99654, renormalised to 42.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 43.2 secs per-process dynamical memory: 44.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 55.3 secs total energy = -298.32582529 Ry Harris-Foulkes estimate = -299.00005587 Ry estimated scf accuracy < 1.61865531 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 1.6 total cpu time spent up to now is 61.3 secs total energy = -298.34970002 Ry Harris-Foulkes estimate = -298.47681606 Ry estimated scf accuracy < 0.24306523 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 4.5 total cpu time spent up to now is 73.4 secs total energy = -298.52948989 Ry Harris-Foulkes estimate = -298.61288351 Ry estimated scf accuracy < 0.20810909 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 1.1 total cpu time spent up to now is 78.5 secs total energy = -298.52229416 Ry Harris-Foulkes estimate = -298.54548566 Ry estimated scf accuracy < 0.04115605 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.80E-05, avg # of iterations = 3.9 total cpu time spent up to now is 89.9 secs total energy = -298.53166776 Ry Harris-Foulkes estimate = -298.58211357 Ry estimated scf accuracy < 0.08763281 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.80E-05, avg # of iterations = 3.2 total cpu time spent up to now is 99.9 secs total energy = -298.55601826 Ry Harris-Foulkes estimate = -298.55991620 Ry estimated scf accuracy < 0.00936334 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 1.1 total cpu time spent up to now is 105.1 secs total energy = -298.55612875 Ry Harris-Foulkes estimate = -298.55672397 Ry estimated scf accuracy < 0.00150929 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 4.3 total cpu time spent up to now is 118.3 secs total energy = -298.55731579 Ry Harris-Foulkes estimate = -298.55745576 Ry estimated scf accuracy < 0.00039805 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.48E-07, avg # of iterations = 1.1 total cpu time spent up to now is 123.4 secs total energy = -298.55731221 Ry Harris-Foulkes estimate = -298.55733423 Ry estimated scf accuracy < 0.00012314 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 3.0 total cpu time spent up to now is 131.8 secs total energy = -298.55734046 Ry Harris-Foulkes estimate = -298.55734532 Ry estimated scf accuracy < 0.00000921 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 139.5 secs total energy = -298.55734277 Ry Harris-Foulkes estimate = -298.55734352 Ry estimated scf accuracy < 0.00000130 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 147.4 secs total energy = -298.55734314 Ry Harris-Foulkes estimate = -298.55734314 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-11, avg # of iterations = 3.1 total cpu time spent up to now is 154.5 secs total energy = -298.55734315 Ry Harris-Foulkes estimate = -298.55734315 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 160.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -21.4878 -21.4878 -17.4870 -17.4870 -17.4648 -17.4648 -17.4648 -17.4648 -10.3593 -10.3593 -6.7532 -6.7532 -6.7330 -6.7330 -6.7330 -6.7330 -3.7159 -3.7159 -3.7159 -3.7159 -3.2533 -3.2533 -3.2533 -3.2533 -3.2193 -3.2193 0.1007 0.1007 0.1007 0.1007 1.1543 1.1543 1.1736 1.1736 1.1736 1.1736 1.6149 1.6149 1.6149 1.6149 1.6885 1.6885 7.0547 7.0547 8.8424 8.8424 9.4581 9.4582 9.5435 9.5435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3407 PWs) bands (ev): -21.4625 -21.4625 -17.5533 -17.5533 -17.4805 -17.4805 -17.4669 -17.4669 -10.1900 -10.1900 -6.8355 -6.8355 -6.7465 -6.7465 -6.7368 -6.7324 -3.7223 -3.6891 -3.6758 -3.6758 -3.1497 -3.1497 -3.1115 -3.0870 -3.0870 -3.0863 -0.1315 -0.1315 -0.1181 -0.1023 0.9214 0.9291 0.9637 0.9637 1.1360 1.1360 1.1690 1.1690 1.7741 1.7776 1.7951 1.7951 7.4315 7.4315 9.0775 9.0775 9.7489 9.7489 9.8202 9.8202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3392 PWs) bands (ev): -21.4099 -21.4099 -17.7093 -17.7093 -17.4857 -17.4857 -17.4710 -17.4710 -9.8268 -9.8268 -7.0477 -7.0477 -6.7507 -6.7507 -6.7397 -6.7355 -3.7137 -3.6909 -3.6372 -3.6372 -2.8450 -2.8450 -2.6865 -2.6865 -2.6533 -2.6405 -0.7823 -0.7823 -0.7569 -0.7404 0.1784 0.1784 0.7137 0.7223 0.7976 0.7976 1.1720 1.1720 1.9172 1.9185 1.9190 1.9190 8.2503 8.2503 9.2609 9.2609 10.3776 10.3776 10.4251 10.4303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3426 PWs) bands (ev): -21.3825 -21.3825 -17.7867 -17.7867 -17.4879 -17.4879 -17.4730 -17.4730 -9.6264 -9.6264 -7.1731 -7.1731 -6.7525 -6.7525 -6.7391 -6.7391 -3.7046 -3.7046 -3.6301 -3.6301 -2.6230 -2.6230 -2.2966 -2.2966 -2.2218 -2.2218 -1.2975 -1.2975 -1.2810 -1.2810 -0.3251 -0.3251 0.6659 0.6659 0.7508 0.7508 1.1735 1.1735 1.9597 1.9597 1.9628 1.9628 8.7009 8.7009 9.8071 9.8071 10.0256 10.0256 10.7059 10.7059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3407 PWs) bands (ev): -21.4625 -21.4625 -17.5533 -17.5533 -17.4805 -17.4805 -17.4669 -17.4669 -10.1900 -10.1900 -6.8355 -6.8355 -6.7465 -6.7465 -6.7368 -6.7324 -3.7223 -3.6891 -3.6758 -3.6758 -3.1497 -3.1497 -3.1115 -3.0870 -3.0870 -3.0863 -0.1315 -0.1315 -0.1181 -0.1023 0.9214 0.9291 0.9637 0.9637 1.1360 1.1360 1.1690 1.1690 1.7741 1.7776 1.7951 1.7951 7.4315 7.4315 9.0775 9.0775 9.7489 9.7489 9.8202 9.8202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3423 PWs) bands (ev): -21.4540 -21.4540 -17.5762 -17.5762 -17.4822 -17.4822 -17.4703 -17.4703 -10.1315 -10.1315 -6.8653 -6.8653 -6.7514 -6.7514 -6.7347 -6.7347 -3.7247 -3.7247 -3.6150 -3.6150 -3.1685 -3.1685 -3.0466 -3.0466 -3.0183 -3.0183 -0.2395 -0.2395 -0.0064 -0.0064 0.6620 0.6620 0.6697 0.6697 1.2132 1.2132 1.3935 1.3935 1.7101 1.7101 1.7545 1.7545 7.5686 7.5686 9.2953 9.2953 9.6607 9.6607 9.9162 9.9162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3402 PWs) bands (ev): -21.4102 -21.4097 -17.7061 -17.7026 -17.4882 -17.4858 -17.4750 -17.4748 -9.8258 -9.8233 -7.0453 -7.0337 -6.7694 -6.7523 -6.7412 -6.7383 -3.7191 -3.6891 -3.5573 -3.5497 -2.9991 -2.9801 -2.7357 -2.7063 -2.6586 -2.6520 -0.7388 -0.7354 -0.4318 -0.3956 0.1324 0.2097 0.3480 0.3516 0.8015 0.8112 1.4219 1.4426 1.7465 1.7998 1.8335 1.8607 8.2827 8.2864 9.5540 9.5581 10.0573 10.0588 10.4494 10.4523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3381 PWs) bands (ev): -21.3738 -21.3727 -17.8093 -17.8036 -17.4925 -17.4889 -17.4781 -17.4775 -9.5535 -9.5484 -7.2095 -7.1972 -6.7863 -6.7591 -6.7465 -6.7428 -3.6883 -3.6655 -3.5576 -3.5475 -2.6480 -2.6321 -2.3540 -2.3357 -2.2006 -2.1975 -1.2951 -1.2913 -1.1133 -1.0882 -0.4108 -0.2939 0.2481 0.2541 0.7054 0.7085 1.3942 1.4194 1.7172 1.7767 1.9246 1.9572 9.0583 9.0656 9.7983 9.8001 10.3919 10.3962 10.7177 10.7225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3393 PWs) bands (ev): -21.3831 -21.3820 -17.7844 -17.7783 -17.4923 -17.4884 -17.4765 -17.4759 -9.6254 -9.6203 -7.1622 -7.1482 -6.7885 -6.7597 -6.7474 -6.7395 -3.6688 -3.6622 -3.5831 -3.5796 -2.6727 -2.6581 -2.5484 -2.5329 -2.3346 -2.3127 -1.2244 -1.2059 -0.8506 -0.8411 -0.2596 -0.1449 0.2763 0.2799 0.7986 0.8109 1.3547 1.3790 1.6671 1.7238 1.9462 1.9783 8.8604 8.8677 9.6223 9.6236 10.3820 10.3933 10.7275 10.7289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3409 PWs) bands (ev): -21.4280 -21.4275 -17.6568 -17.6526 -17.4871 -17.4839 -17.4714 -17.4710 -9.9527 -9.9503 -6.9705 -6.9541 -6.7716 -6.7459 -6.7443 -6.7347 -3.7004 -3.6539 -3.6441 -3.6284 -3.0004 -2.9787 -2.9583 -2.9309 -2.7802 -2.7631 -0.6256 -0.5902 -0.2728 -0.2609 0.4030 0.4993 0.5252 0.5302 1.0094 1.0299 1.2846 1.3040 1.6664 1.7098 1.8953 1.9174 7.9802 7.9840 9.3852 9.3876 9.8971 9.9058 10.1817 10.1827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3392 PWs) bands (ev): -21.4099 -21.4099 -17.7093 -17.7093 -17.4857 -17.4857 -17.4710 -17.4710 -9.8268 -9.8268 -7.0477 -7.0477 -6.7507 -6.7507 -6.7397 -6.7355 -3.7137 -3.6909 -3.6372 -3.6372 -2.8450 -2.8450 -2.6865 -2.6865 -2.6533 -2.6405 -0.7823 -0.7823 -0.7569 -0.7404 0.1784 0.1784 0.7137 0.7223 0.7976 0.7976 1.1720 1.1720 1.9172 1.9185 1.9190 1.9190 8.2503 8.2503 9.2609 9.2609 10.3776 10.3776 10.4251 10.4303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3402 PWs) bands (ev): -21.4102 -21.4097 -17.7061 -17.7026 -17.4882 -17.4858 -17.4750 -17.4748 -9.8258 -9.8233 -7.0453 -7.0337 -6.7694 -6.7523 -6.7412 -6.7383 -3.7191 -3.6891 -3.5573 -3.5497 -2.9991 -2.9801 -2.7357 -2.7063 -2.6586 -2.6520 -0.7388 -0.7354 -0.4318 -0.3956 0.1324 0.2097 0.3480 0.3516 0.8015 0.8112 1.4219 1.4426 1.7465 1.7998 1.8335 1.8607 8.2827 8.2864 9.5540 9.5581 10.0573 10.0588 10.4494 10.4523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3399 PWs) bands (ev): -21.3827 -21.3827 -17.7769 -17.7769 -17.4895 -17.4895 -17.4816 -17.4816 -9.6197 -9.6197 -7.1716 -7.1716 -6.7626 -6.7626 -6.7394 -6.7394 -3.7215 -3.7215 -3.3850 -3.3850 -3.0089 -3.0089 -2.4488 -2.4488 -2.4182 -2.4182 -0.7940 -0.7940 -0.3943 -0.3943 -0.3463 -0.3463 -0.1956 -0.1956 0.5001 0.5001 1.6477 1.6477 1.7764 1.7764 1.8244 1.8244 8.7733 8.7733 9.9805 9.9805 10.2728 10.2728 10.7879 10.7886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3393 PWs) bands (ev): -21.3551 -21.3540 -17.8543 -17.8488 -17.4948 -17.4904 -17.4860 -17.4843 -9.3961 -9.3906 -7.3139 -7.3039 -6.7882 -6.7666 -6.7466 -6.7458 -3.7048 -3.6764 -3.3531 -3.3380 -2.8488 -2.8364 -2.0554 -2.0508 -1.9872 -1.9767 -1.3051 -1.2966 -1.0595 -1.0162 -0.5300 -0.5220 -0.4064 -0.3074 0.4011 0.4259 1.6120 1.6509 1.6645 1.7402 1.8598 1.9121 9.5404 9.5462 10.1452 10.1465 10.5547 10.5565 11.0692 11.0708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3370 PWs) bands (ev): -21.3553 -21.3537 -17.8561 -17.8479 -17.4975 -17.4918 -17.4835 -17.4819 -9.3982 -9.3901 -7.2994 -7.2840 -6.8140 -6.7784 -6.7507 -6.7442 -3.6685 -3.6435 -3.4460 -3.4252 -2.5386 -2.5335 -2.2165 -2.2137 -2.2028 -2.1428 -1.2565 -1.2355 -1.1079 -1.0937 -0.6114 -0.4397 -0.2933 -0.2863 0.6295 0.6544 1.4788 1.5285 1.5537 1.5956 1.9254 1.9756 9.7290 9.7341 10.1335 10.1337 10.4847 10.5008 10.7626 10.7710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3393 PWs) bands (ev): -21.3831 -21.3820 -17.7844 -17.7783 -17.4923 -17.4884 -17.4765 -17.4759 -9.6254 -9.6203 -7.1622 -7.1482 -6.7885 -6.7597 -6.7474 -6.7395 -3.6688 -3.6622 -3.5831 -3.5796 -2.6727 -2.6581 -2.5484 -2.5329 -2.3346 -2.3127 -1.2244 -1.2059 -0.8506 -0.8411 -0.2596 -0.1449 0.2763 0.2799 0.7986 0.8109 1.3547 1.3790 1.6671 1.7238 1.9462 1.9783 8.8604 8.8677 9.6223 9.6236 10.3820 10.3933 10.7275 10.7289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3426 PWs) bands (ev): -21.3825 -21.3825 -17.7867 -17.7867 -17.4879 -17.4879 -17.4730 -17.4730 -9.6264 -9.6264 -7.1731 -7.1731 -6.7525 -6.7525 -6.7391 -6.7391 -3.7046 -3.7046 -3.6301 -3.6301 -2.6230 -2.6230 -2.2966 -2.2966 -2.2218 -2.2218 -1.2975 -1.2975 -1.2810 -1.2810 -0.3251 -0.3251 0.6659 0.6659 0.7508 0.7508 1.1735 1.1735 1.9597 1.9597 1.9628 1.9628 8.7009 8.7009 9.8071 9.8071 10.0256 10.0256 10.7059 10.7059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3381 PWs) bands (ev): -21.3738 -21.3727 -17.8093 -17.8036 -17.4925 -17.4889 -17.4781 -17.4775 -9.5535 -9.5484 -7.2095 -7.1972 -6.7863 -6.7591 -6.7465 -6.7428 -3.6883 -3.6655 -3.5576 -3.5475 -2.6480 -2.6321 -2.3540 -2.3357 -2.2006 -2.1975 -1.2951 -1.2913 -1.1133 -1.0882 -0.4108 -0.2939 0.2481 0.2541 0.7054 0.7085 1.3942 1.4194 1.7172 1.7767 1.9246 1.9572 9.0583 9.0656 9.7983 9.8001 10.3919 10.3962 10.7177 10.7225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3393 PWs) bands (ev): -21.3551 -21.3540 -17.8543 -17.8488 -17.4948 -17.4904 -17.4860 -17.4843 -9.3961 -9.3906 -7.3139 -7.3039 -6.7882 -6.7666 -6.7466 -6.7458 -3.7048 -3.6764 -3.3531 -3.3380 -2.8488 -2.8364 -2.0554 -2.0508 -1.9872 -1.9767 -1.3051 -1.2966 -1.0595 -1.0162 -0.5300 -0.5220 -0.4064 -0.3074 0.4011 0.4259 1.6120 1.6509 1.6645 1.7402 1.8598 1.9121 9.5404 9.5462 10.1452 10.1465 10.5547 10.5565 11.0692 11.0708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3378 PWs) bands (ev): -21.3450 -21.3450 -17.8762 -17.8762 -17.4920 -17.4920 -17.4880 -17.4880 -9.3100 -9.3100 -7.3795 -7.3795 -6.7674 -6.7674 -6.7421 -6.7421 -3.7123 -3.7123 -3.2433 -3.2433 -2.9251 -2.9251 -1.6643 -1.6643 -1.6617 -1.6617 -1.3458 -1.3458 -1.2806 -1.2806 -1.0649 -1.0649 -0.3201 -0.3201 0.1664 0.1664 1.7396 1.7396 1.7968 1.7968 1.8521 1.8521 9.7822 9.7822 10.0321 10.0321 11.0999 11.0999 11.1651 11.1651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3402 PWs) bands (ev): -21.4102 -21.4097 -17.7061 -17.7026 -17.4882 -17.4858 -17.4750 -17.4748 -9.8258 -9.8233 -7.0453 -7.0337 -6.7694 -6.7523 -6.7412 -6.7383 -3.7191 -3.6891 -3.5573 -3.5497 -2.9991 -2.9801 -2.7357 -2.7063 -2.6586 -2.6520 -0.7388 -0.7354 -0.4318 -0.3956 0.1324 0.2097 0.3480 0.3516 0.8015 0.8112 1.4219 1.4426 1.7465 1.7998 1.8335 1.8607 8.2827 8.2864 9.5540 9.5581 10.0573 10.0588 10.4494 10.4523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3409 PWs) bands (ev): -21.4280 -21.4275 -17.6568 -17.6526 -17.4871 -17.4839 -17.4714 -17.4710 -9.9527 -9.9503 -6.9705 -6.9541 -6.7716 -6.7459 -6.7443 -6.7347 -3.7004 -3.6539 -3.6441 -3.6284 -3.0004 -2.9787 -2.9583 -2.9309 -2.7802 -2.7631 -0.6256 -0.5902 -0.2728 -0.2609 0.4030 0.4993 0.5252 0.5302 1.0094 1.0299 1.2846 1.3040 1.6664 1.7098 1.8953 1.9174 7.9802 7.9840 9.3852 9.3876 9.8971 9.9058 10.1817 10.1827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3402 PWs) bands (ev): -21.3739 -21.3727 -17.8062 -17.7997 -17.4940 -17.4895 -17.4810 -17.4800 -9.5512 -9.5454 -7.2063 -7.1915 -6.7948 -6.7641 -6.7550 -6.7391 -3.6959 -3.6439 -3.4911 -3.4616 -2.8190 -2.8015 -2.4054 -2.3790 -2.2725 -2.2558 -1.2178 -1.1966 -0.7089 -0.6694 -0.3194 -0.2014 -0.1733 -0.1347 0.7166 0.7748 1.4609 1.4876 1.6167 1.6489 1.8869 1.9618 9.0825 9.0898 9.9882 9.9963 10.2030 10.2180 10.8634 10.8745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3374 PWs) bands (ev): -21.3553 -21.3537 -17.8561 -17.8480 -17.4968 -17.4913 -17.4838 -17.4827 -9.3982 -9.3900 -7.2995 -7.2835 -6.8120 -6.7764 -6.7580 -6.7416 -3.6736 -3.6133 -3.4647 -3.4360 -2.5362 -2.5228 -2.3602 -2.3111 -2.0180 -2.0060 -1.2580 -1.2373 -1.1684 -1.1541 -0.6142 -0.4398 -0.3351 -0.2887 0.7143 0.7803 1.3734 1.4187 1.5914 1.6418 1.9072 1.9930 9.7415 9.7498 10.1957 10.1992 10.4467 10.4550 10.6801 10.6851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3381 PWs) bands (ev): -21.3738 -21.3727 -17.8093 -17.8036 -17.4925 -17.4889 -17.4781 -17.4775 -9.5535 -9.5484 -7.2095 -7.1972 -6.7863 -6.7591 -6.7465 -6.7428 -3.6883 -3.6655 -3.5576 -3.5475 -2.6480 -2.6321 -2.3540 -2.3357 -2.2006 -2.1975 -1.2951 -1.2913 -1.1133 -1.0882 -0.4108 -0.2939 0.2481 0.2541 0.7054 0.7085 1.3942 1.4194 1.7172 1.7767 1.9246 1.9572 9.0583 9.0656 9.7983 9.8001 10.3919 10.3962 10.7177 10.7225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3393 PWs) bands (ev): -21.3831 -21.3820 -17.7844 -17.7783 -17.4923 -17.4884 -17.4765 -17.4759 -9.6254 -9.6203 -7.1622 -7.1482 -6.7885 -6.7597 -6.7474 -6.7395 -3.6688 -3.6622 -3.5831 -3.5796 -2.6727 -2.6581 -2.5484 -2.5329 -2.3346 -2.3127 -1.2244 -1.2059 -0.8506 -0.8411 -0.2596 -0.1449 0.2763 0.2799 0.7986 0.8109 1.3547 1.3790 1.6671 1.7238 1.9462 1.9783 8.8604 8.8677 9.6223 9.6236 10.3820 10.3933 10.7275 10.7289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3402 PWs) bands (ev): -21.3739 -21.3727 -17.8062 -17.7997 -17.4940 -17.4895 -17.4810 -17.4800 -9.5512 -9.5454 -7.2063 -7.1915 -6.7948 -6.7641 -6.7550 -6.7391 -3.6959 -3.6439 -3.4911 -3.4616 -2.8190 -2.8015 -2.4054 -2.3790 -2.2725 -2.2558 -1.2178 -1.1966 -0.7089 -0.6694 -0.3194 -0.2014 -0.1733 -0.1347 0.7166 0.7748 1.4609 1.4876 1.6167 1.6489 1.8869 1.9618 9.0825 9.0898 9.9882 9.9963 10.2030 10.2180 10.8634 10.8745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3393 PWs) bands (ev): -21.3551 -21.3540 -17.8543 -17.8488 -17.4948 -17.4904 -17.4860 -17.4843 -9.3961 -9.3906 -7.3139 -7.3039 -6.7882 -6.7666 -6.7466 -6.7458 -3.7048 -3.6764 -3.3531 -3.3380 -2.8488 -2.8364 -2.0554 -2.0508 -1.9872 -1.9767 -1.3051 -1.2966 -1.0595 -1.0162 -0.5300 -0.5220 -0.4064 -0.3074 0.4011 0.4259 1.6120 1.6509 1.6645 1.7402 1.8598 1.9121 9.5404 9.5462 10.1452 10.1465 10.5547 10.5565 11.0692 11.0708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3390 PWs) bands (ev): -21.3457 -21.3442 -17.8792 -17.8718 -17.4968 -17.4908 -17.4881 -17.4863 -9.3138 -9.3057 -7.3619 -7.3483 -6.8044 -6.7745 -6.7599 -6.7431 -3.6850 -3.6325 -3.3455 -3.3378 -2.7243 -2.7139 -2.1152 -2.0947 -1.5770 -1.5488 -1.5239 -1.5080 -1.1966 -1.1817 -0.7297 -0.6952 -0.5742 -0.4315 0.5021 0.5501 1.4845 1.5085 1.6599 1.6709 1.8802 1.9754 10.0918 10.1122 10.2101 10.2203 10.6736 10.6939 10.7648 10.7829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3374 PWs) bands (ev): -21.3553 -21.3537 -17.8561 -17.8480 -17.4968 -17.4913 -17.4838 -17.4827 -9.3982 -9.3900 -7.2995 -7.2835 -6.8120 -6.7764 -6.7580 -6.7416 -3.6736 -3.6133 -3.4647 -3.4360 -2.5362 -2.5228 -2.3601 -2.3111 -2.0180 -2.0060 -1.2580 -1.2373 -1.1684 -1.1541 -0.6142 -0.4398 -0.3351 -0.2887 0.7143 0.7803 1.3734 1.4187 1.5914 1.6418 1.9072 1.9930 9.7415 9.7498 10.1957 10.1992 10.4467 10.4550 10.6801 10.6851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3370 PWs) bands (ev): -21.3553 -21.3537 -17.8561 -17.8479 -17.4975 -17.4918 -17.4835 -17.4819 -9.3982 -9.3901 -7.2994 -7.2840 -6.8140 -6.7784 -6.7507 -6.7442 -3.6685 -3.6435 -3.4460 -3.4252 -2.5386 -2.5335 -2.2165 -2.2137 -2.2028 -2.1428 -1.2565 -1.2355 -1.1079 -1.0937 -0.6114 -0.4397 -0.2933 -0.2863 0.6295 0.6544 1.4788 1.5285 1.5537 1.5956 1.9254 1.9756 9.7290 9.7341 10.1335 10.1337 10.4847 10.5008 10.7626 10.7710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3374 PWs) bands (ev): -21.3553 -21.3537 -17.8561 -17.8480 -17.4968 -17.4913 -17.4838 -17.4827 -9.3982 -9.3900 -7.2995 -7.2835 -6.8120 -6.7764 -6.7580 -6.7416 -3.6736 -3.6133 -3.4647 -3.4360 -2.5362 -2.5228 -2.3601 -2.3111 -2.0180 -2.0060 -1.2580 -1.2373 -1.1684 -1.1541 -0.6142 -0.4398 -0.3351 -0.2887 0.7143 0.7803 1.3734 1.4187 1.5914 1.6418 1.9072 1.9930 9.7415 9.7498 10.1957 10.1992 10.4467 10.4550 10.6801 10.6851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0155 ev ! total energy = -298.55734315 Ry Harris-Foulkes estimate = -298.55734315 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -264.61414269 Ry hartree contribution = 160.90859410 Ry xc contribution = -83.37156412 Ry ewald contribution = -111.48023044 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file ZnSO4.save init_run : 10.22s CPU 24.78s WALL ( 1 calls) electrons : 114.51s CPU 117.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.07s CPU 3.54s WALL ( 1 calls) potinit : 0.34s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 97.53s CPU 98.34s WALL ( 14 calls) sum_band : 13.46s CPU 13.92s WALL ( 14 calls) v_of_rho : 0.28s CPU 1.07s WALL ( 15 calls) v_h : 0.03s CPU 0.07s WALL ( 15 calls) v_xc : 0.25s CPU 0.73s WALL ( 15 calls) newd : 2.90s CPU 3.13s WALL ( 15 calls) mix_rho : 0.24s CPU 1.19s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.27s WALL ( 928 calls) cegterg : 94.73s CPU 95.35s WALL ( 448 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.21s WALL ( 448 calls) addusdens : 1.14s CPU 1.14s WALL ( 14 calls) Called by *egterg: h_psi : 51.26s CPU 52.81s WALL ( 1727 calls) s_psi : 4.71s CPU 4.82s WALL ( 1727 calls) g_psi : 0.09s CPU 0.18s WALL ( 1247 calls) cdiaghg : 23.91s CPU 23.69s WALL ( 1695 calls) cegterg:over : 7.73s CPU 7.30s WALL ( 1247 calls) cegterg:upda : 0.95s CPU 1.39s WALL ( 1247 calls) cegterg:last : 0.48s CPU 0.64s WALL ( 462 calls) Called by h_psi: h_psi:vloc : 41.23s CPU 41.94s WALL ( 1727 calls) h_psi:vnl : 9.98s CPU 10.74s WALL ( 1727 calls) add_vuspsi : 2.97s CPU 3.60s WALL ( 1727 calls) General routines calbec : 9.39s CPU 9.31s WALL ( 2175 calls) fft : 0.68s CPU 2.96s WALL ( 449 calls) ffts : 0.07s CPU 0.06s WALL ( 116 calls) fftw : 45.74s CPU 46.53s WALL ( 305412 calls) interpolate : 0.19s CPU 0.21s WALL ( 116 calls) Parallel routines fft_scatter : 29.85s CPU 30.24s WALL ( 305977 calls) PWSCF : 2m14.29s CPU 2m45.69s WALL This run was terminated on: 14:36: 7 13Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=