Program PWSCF v.5.1.1 starts on 2Jan2016 at 9:21:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 175 49 14 7251 1091 166 Max 176 50 15 7254 1108 169 Sum 8443 2395 685 348127 52695 8021 bravais-lattice index = 14 lattice parameter (alat) = 12.3494 a.u. unit-cell volume = 905.4941 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 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)= 12.349359 celldm(2)= 1.000000 celldm(3)= 0.555164 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 0.555164 ) 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 1.801268 ) PseudoPot. # 1 for Ge read from file: /home/autes/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 Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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) Nb 13.00 92.90640 Nb( 1.00) Mn 15.00 54.93800 Mn( 1.00) 12 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 = 2 180 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3002113), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6004226), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9006340), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3002113), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6004226), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9006340), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3002113), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6004226), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9006340), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3002113), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6004226), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9006340), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 348127 G-vectors FFT dimensions: ( 120, 120, 64) Smooth grid: 52695 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 280, 116) NL pseudopotentials 0.53 Mb ( 140, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7254) G-vector shells 0.02 Mb ( 3253) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.98 Mb ( 280, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 0.87 Mb ( 246, 2, 116) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 95.99243, renormalised to 96.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 43.2 secs per-process dynamical memory: 82.4 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 64.9 secs total energy = -1019.66852638 Ry Harris-Foulkes estimate = -1020.56303718 Ry estimated scf accuracy < 1.89313767 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 5.4 total cpu time spent up to now is 98.0 secs total energy = -1018.80956442 Ry Harris-Foulkes estimate = -1021.95549653 Ry estimated scf accuracy < 28.10205819 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 4.1 total cpu time spent up to now is 126.6 secs total energy = -1020.36284318 Ry Harris-Foulkes estimate = -1020.41647066 Ry estimated scf accuracy < 0.13472435 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 3.2 total cpu time spent up to now is 149.9 secs total energy = -1020.39007198 Ry Harris-Foulkes estimate = -1020.40019114 Ry estimated scf accuracy < 0.03969542 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-05, avg # of iterations = 2.3 total cpu time spent up to now is 168.5 secs total energy = -1020.38778321 Ry Harris-Foulkes estimate = -1020.39271756 Ry estimated scf accuracy < 0.01070684 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 3.3 total cpu time spent up to now is 194.0 secs total energy = -1020.39093123 Ry Harris-Foulkes estimate = -1020.39268314 Ry estimated scf accuracy < 0.00540933 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-06, avg # of iterations = 2.2 total cpu time spent up to now is 213.8 secs total energy = -1020.39145480 Ry Harris-Foulkes estimate = -1020.39155060 Ry estimated scf accuracy < 0.00034465 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 4.4 total cpu time spent up to now is 240.8 secs total energy = -1020.39154087 Ry Harris-Foulkes estimate = -1020.39153899 Ry estimated scf accuracy < 0.00002186 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 3.4 total cpu time spent up to now is 263.7 secs total energy = -1020.39154351 Ry Harris-Foulkes estimate = -1020.39154444 Ry estimated scf accuracy < 0.00000349 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.63E-09, avg # of iterations = 3.4 total cpu time spent up to now is 291.4 secs total energy = -1020.39154867 Ry Harris-Foulkes estimate = -1020.39154539 Ry estimated scf accuracy < 0.00000226 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 3.1 total cpu time spent up to now is 316.7 secs total energy = -1020.39154858 Ry Harris-Foulkes estimate = -1020.39154920 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 3.4 total cpu time spent up to now is 343.0 secs total energy = -1020.39155149 Ry Harris-Foulkes estimate = -1020.39154876 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 366.5 secs total energy = -1020.39155298 Ry Harris-Foulkes estimate = -1020.39155153 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.2 total cpu time spent up to now is 393.4 secs total energy = -1020.39155394 Ry Harris-Foulkes estimate = -1020.39155302 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.1 total cpu time spent up to now is 418.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6527 PWs) bands (ev): -63.2422 -63.2422 -63.2353 -63.2353 -63.2353 -63.2353 -39.5520 -39.5520 -39.5317 -39.5317 -39.5316 -39.5316 -32.8696 -32.8696 -32.8662 -32.8662 -32.8471 -32.8471 -31.6468 -31.6468 -31.6325 -31.6325 -31.5992 -31.5992 -31.5686 -31.5686 -31.5660 -31.5660 -31.5575 -31.5575 -17.1016 -17.1016 -17.0902 -17.0902 -17.0249 -17.0249 -15.0774 -15.0774 -15.0147 -15.0147 -14.9664 -14.9664 -14.9403 -14.9403 -14.9145 -14.9145 -14.8688 -14.8688 4.4425 4.4425 6.1986 6.1986 6.9373 6.9373 10.4802 10.4802 10.5171 10.5171 11.3059 11.3059 11.3151 11.3151 12.2577 12.2577 12.5281 12.5281 12.5516 12.5516 12.9784 12.9784 12.9913 12.9913 13.9713 13.9713 14.0033 14.0033 14.1189 14.1189 14.1487 14.1487 14.1540 14.1540 14.1659 14.1659 14.2085 14.2085 14.8319 14.8319 14.8675 14.8675 15.4222 15.4222 15.6877 15.6877 15.7704 15.7704 15.8294 15.8294 16.1419 16.1419 16.1506 16.1506 16.2734 16.2734 16.3425 16.3425 16.6882 16.6882 16.7114 16.7114 17.1017 17.1017 17.2452 17.2452 17.4289 17.4289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9682 0.9682 0.0649 0.0649 0.0009 0.0009 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3002 ( 6551 PWs) bands (ev): -63.2422 -63.2422 -63.2353 -63.2353 -63.2353 -63.2353 -39.5507 -39.5507 -39.5303 -39.5303 -39.5303 -39.5303 -32.8700 -32.8700 -32.8671 -32.8665 -32.8474 -32.8474 -31.6469 -31.6469 -31.6326 -31.6326 -31.5992 -31.5992 -31.5701 -31.5694 -31.5670 -31.5670 -31.5585 -31.5585 -17.1066 -17.1066 -17.0960 -17.0941 -17.0328 -17.0328 -15.0814 -15.0814 -15.0109 -15.0109 -14.9854 -14.9827 -14.9603 -14.9603 -14.9249 -14.9249 -14.8665 -14.8662 4.7732 4.7732 6.3793 6.3793 6.8085 6.8085 10.8251 10.8251 10.8451 10.8721 11.4702 11.4823 11.4823 11.4957 12.0716 12.0716 12.2275 12.2275 12.3199 12.3199 12.7811 12.7811 12.8149 12.8218 13.6184 13.6184 13.6390 13.6397 13.7907 13.7954 13.7954 13.8081 14.0365 14.0365 14.5831 14.5831 14.6154 14.6317 14.7925 14.7925 14.9020 14.9242 14.9571 14.9571 15.7676 15.7676 15.9981 15.9981 16.0071 16.0232 16.0268 16.0268 16.2658 16.2790 16.2868 16.2868 16.3732 16.3732 16.6696 16.6763 16.6763 16.7165 16.9290 16.9290 17.2108 17.2108 17.2406 17.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0790 0.0790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6004 ( 6598 PWs) bands (ev): -63.2421 -63.2421 -63.2352 -63.2352 -63.2352 -63.2352 -39.5482 -39.5482 -39.5275 -39.5275 -39.5275 -39.5275 -32.8708 -32.8708 -32.8682 -32.8675 -32.8480 -32.8480 -31.6472 -31.6472 -31.6328 -31.6328 -31.5992 -31.5991 -31.5723 -31.5717 -31.5689 -31.5689 -31.5604 -31.5604 -17.1170 -17.1170 -17.1059 -17.1040 -17.0491 -17.0491 -15.0932 -15.0932 -15.0200 -15.0173 -15.0120 -15.0120 -14.9903 -14.9903 -14.9411 -14.9411 -14.8615 -14.8613 5.6511 5.6511 6.5618 6.5618 6.7500 6.7500 10.7898 10.7898 11.2313 11.2313 11.2446 11.2719 11.4183 11.4183 12.0225 12.0225 12.0428 12.0753 12.4513 12.4513 12.6150 12.6150 12.6596 12.6669 13.4093 13.4096 13.4096 13.4339 13.7880 13.7880 13.8912 13.9113 13.9113 13.9299 14.4804 14.4919 14.5139 14.5139 14.6316 14.6316 14.8451 14.8451 14.8978 14.9209 15.3235 15.3235 15.7680 15.7680 16.0326 16.0403 16.0403 16.0511 16.3315 16.3315 16.6240 16.6240 16.6261 16.6341 16.7753 16.7802 16.7802 16.8139 16.8705 16.8705 16.9173 16.9371 16.9402 16.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0768 0.0768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9006 ( 6628 PWs) bands (ev): -63.2420 -63.2420 -63.2352 -63.2352 -63.2352 -63.2352 -39.5471 -39.5471 -39.5260 -39.5260 -39.5260 -39.5260 -32.8712 -32.8712 -32.8684 -32.8684 -32.8483 -32.8483 -31.6473 -31.6473 -31.6329 -31.6329 -31.5992 -31.5992 -31.5732 -31.5732 -31.5699 -31.5699 -31.5614 -31.5614 -17.1224 -17.1224 -17.1102 -17.1102 -17.0575 -17.0575 -15.1010 -15.1010 -15.0356 -15.0356 -15.0263 -15.0263 -14.9909 -14.9909 -14.9468 -14.9468 -14.8589 -14.8589 6.4441 6.4441 6.5856 6.5856 6.6265 6.6265 10.0253 10.0253 10.9163 10.9163 11.1698 11.1698 11.2115 11.2115 12.4540 12.4540 12.4962 12.4962 12.5211 12.5211 12.8125 12.8125 12.8578 12.8578 13.4312 13.4312 13.4367 13.4367 13.6504 13.6504 13.9259 13.9259 13.9488 13.9488 14.3951 14.3951 14.4241 14.4241 14.6624 14.6624 14.9887 14.9887 15.0720 15.0720 15.1762 15.1762 15.4893 15.4893 15.7276 15.7276 15.7302 15.7302 16.3076 16.3076 16.5289 16.5289 16.5539 16.5539 16.8552 16.8552 16.8578 16.8578 17.0954 17.0954 17.1013 17.1013 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6183 0.6183 0.5725 0.5725 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6568 PWs) bands (ev): -63.2422 -63.2422 -63.2354 -63.2354 -63.2354 -63.2354 -39.5496 -39.5496 -39.5345 -39.5345 -39.5318 -39.5318 -32.8694 -32.8694 -32.8664 -32.8664 -32.8471 -32.8471 -31.6465 -31.6465 -31.6327 -31.6327 -31.5993 -31.5993 -31.5687 -31.5687 -31.5659 -31.5659 -31.5574 -31.5574 -17.0972 -17.0969 -17.0849 -17.0845 -17.0341 -17.0340 -15.0657 -15.0641 -15.0082 -15.0039 -14.9629 -14.9627 -14.9485 -14.9478 -14.9213 -14.9130 -14.8884 -14.8833 4.7237 4.7244 6.0873 6.0943 6.5902 6.5977 10.1051 10.1132 10.4377 10.4449 11.3695 11.3752 11.6425 11.6596 12.4490 12.4514 12.4968 12.5107 12.6700 12.6701 12.9586 12.9607 13.2901 13.2928 13.5959 13.6059 13.7586 13.7730 13.8928 13.8953 14.0802 14.0804 14.3253 14.3307 14.5461 14.5617 14.6199 14.6216 14.7244 14.7409 15.0163 15.0190 15.1120 15.1128 15.2432 15.2477 15.8149 15.8372 15.8409 15.8528 15.9485 15.9666 16.1350 16.1431 16.2147 16.2453 16.4068 16.4092 16.6748 16.6811 16.8096 16.8171 17.5007 17.5146 17.5295 17.5477 17.5683 17.5692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0005 0.0004 0.0002 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3002 ( 6588 PWs) bands (ev): -63.2422 -63.2422 -63.2353 -63.2353 -63.2353 -63.2353 -39.5483 -39.5483 -39.5330 -39.5330 -39.5305 -39.5305 -32.8698 -32.8698 -32.8671 -32.8666 -32.8475 -32.8475 -31.6467 -31.6466 -31.6327 -31.6327 -31.5994 -31.5992 -31.5700 -31.5696 -31.5671 -31.5670 -31.5583 -31.5583 -17.1024 -17.1019 -17.0907 -17.0890 -17.0414 -17.0414 -15.0698 -15.0683 -15.0057 -15.0015 -14.9805 -14.9783 -14.9682 -14.9673 -14.9305 -14.9229 -14.8859 -14.8821 5.0302 5.0313 6.2662 6.2745 6.5773 6.5861 10.3944 10.4156 10.6362 10.6547 11.5345 11.5432 11.8318 11.8543 12.0660 12.0826 12.2045 12.2257 12.4567 12.4699 12.8600 12.8698 13.0222 13.0434 13.4690 13.4712 13.5516 13.5557 13.8220 13.8277 13.9290 13.9344 14.1715 14.1783 14.2477 14.2577 14.5842 14.5921 14.7322 14.7661 14.9932 15.0503 15.1189 15.1598 15.4483 15.4634 15.7093 15.7324 15.9654 15.9986 16.1018 16.1227 16.2580 16.2935 16.3033 16.3272 16.4520 16.4701 16.6598 16.6747 16.7983 16.8144 17.1376 17.1530 17.2633 17.2905 17.9191 17.9442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8615 0.5329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.6004 ( 6576 PWs) bands (ev): -63.2420 -63.2420 -63.2352 -63.2352 -63.2352 -63.2352 -39.5454 -39.5454 -39.5300 -39.5300 -39.5273 -39.5273 -32.8706 -32.8705 -32.8680 -32.8675 -32.8483 -32.8483 -31.6470 -31.6469 -31.6327 -31.6326 -31.5996 -31.5993 -31.5721 -31.5718 -31.5693 -31.5693 -31.5602 -31.5602 -17.1129 -17.1125 -17.1014 -17.0996 -17.0566 -17.0565 -15.0823 -15.0812 -15.0213 -15.0190 -15.0073 -15.0068 -14.9922 -14.9868 -14.9449 -14.9373 -14.8805 -14.8779 5.8287 5.8302 6.5014 6.5044 6.6780 6.6810 10.5739 10.5770 10.8000 10.8053 11.2725 11.2970 11.4975 11.5163 11.9646 11.9756 12.3241 12.3331 12.5145 12.5317 12.5911 12.6038 12.7202 12.7325 13.4935 13.5017 13.5379 13.5407 13.7791 13.7847 13.8503 13.8508 13.8660 13.8718 14.2075 14.2180 14.2629 14.2708 14.8419 14.8820 14.8934 14.9522 14.9924 15.0169 15.2940 15.3099 15.6912 15.6980 15.9246 15.9295 15.9848 15.9924 16.2172 16.2269 16.5557 16.5718 16.6704 16.6853 16.8116 16.8366 16.9830 16.9961 17.1193 17.1612 17.2367 17.2628 17.5087 17.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9591 0.9347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.9006 ( 6572 PWs) bands (ev): -63.2419 -63.2419 -63.2351 -63.2351 -63.2351 -63.2351 -39.5440 -39.5440 -39.5284 -39.5284 -39.5258 -39.5258 -32.8710 -32.8710 -32.8682 -32.8682 -32.8487 -32.8487 -31.6471 -31.6471 -31.6326 -31.6326 -31.5995 -31.5995 -31.5730 -31.5730 -31.5704 -31.5704 -31.5611 -31.5611 -17.1183 -17.1181 -17.1061 -17.1058 -17.0645 -17.0644 -15.0907 -15.0899 -15.0366 -15.0362 -15.0261 -15.0256 -14.9898 -14.9835 -14.9498 -14.9418 -14.8777 -14.8754 6.4640 6.4641 6.5914 6.5915 6.6926 6.6926 10.1464 10.1474 10.1906 10.1916 11.4348 11.4443 11.7285 11.7367 12.0640 12.0741 12.4027 12.4187 12.6109 12.6181 12.7052 12.7146 12.7598 12.7678 13.4328 13.4369 13.6073 13.6129 13.6603 13.6607 13.8166 13.8236 13.8593 13.8649 14.1942 14.2050 14.2927 14.3044 14.8925 14.8988 14.9491 14.9644 15.0306 15.0464 15.1644 15.1742 15.4766 15.4772 15.6857 15.6886 15.7330 15.7348 16.2022 16.2056 16.5270 16.5498 16.7277 16.7518 17.0353 17.0457 17.1548 17.1935 17.2333 17.2343 17.3063 17.3437 17.5924 17.6002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9724 0.9661 0.5205 0.4887 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6588 PWs) bands (ev): -63.2422 -63.2422 -63.2354 -63.2354 -63.2354 -63.2354 -39.5456 -39.5456 -39.5388 -39.5388 -39.5319 -39.5319 -32.8692 -32.8692 -32.8666 -32.8666 -32.8470 -32.8470 -31.6463 -31.6463 -31.6330 -31.6330 -31.5993 -31.5993 -31.5688 -31.5688 -31.5659 -31.5659 -31.5573 -31.5573 -17.0945 -17.0945 -17.0711 -17.0711 -17.0491 -17.0491 -15.0496 -15.0496 -14.9964 -14.9964 -14.9595 -14.9595 -14.9473 -14.9473 -14.9344 -14.9344 -14.9003 -14.9003 5.4206 5.4206 5.4868 5.4868 6.3342 6.3342 9.8661 9.8661 10.6150 10.6150 11.0116 11.0116 12.0748 12.0748 12.3979 12.3979 12.6929 12.6929 12.8315 12.8315 12.9866 12.9866 13.3251 13.3251 13.3829 13.3829 13.7931 13.7931 13.9734 13.9734 14.0647 14.0647 14.4161 14.4161 14.5550 14.5550 14.6599 14.6599 14.7960 14.7960 14.8387 14.8387 15.1790 15.1790 15.3841 15.3841 15.5225 15.5225 15.6926 15.6926 15.9819 15.9819 16.0066 16.0066 16.2520 16.2520 16.5933 16.5933 16.6286 16.6286 16.8368 16.8368 17.5486 17.5486 17.8269 17.8269 17.9087 17.9088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9549 0.9549 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3002 ( 6592 PWs) bands (ev): -63.2421 -63.2421 -63.2354 -63.2354 -63.2353 -63.2353 -39.5441 -39.5441 -39.5373 -39.5373 -39.5304 -39.5304 -32.8697 -32.8696 -32.8671 -32.8667 -32.8476 -32.8475 -31.6465 -31.6464 -31.6329 -31.6328 -31.5996 -31.5992 -31.5699 -31.5698 -31.5672 -31.5671 -31.5582 -31.5582 -17.1002 -17.0992 -17.0778 -17.0761 -17.0558 -17.0554 -15.0535 -15.0522 -15.0037 -15.0036 -14.9764 -14.9761 -14.9573 -14.9553 -14.9415 -14.9400 -14.9034 -14.9030 5.6619 5.6668 5.7044 5.7077 6.4183 6.4260 10.1415 10.1578 10.8217 10.8245 10.9916 11.0098 12.1175 12.1287 12.1485 12.1952 12.4710 12.4824 12.5202 12.5228 12.6527 12.6575 13.2358 13.2735 13.4237 13.4247 13.7494 13.7559 13.8219 13.8269 13.9142 13.9206 14.0093 14.0104 14.2238 14.2288 14.5467 14.5639 14.8246 14.8312 15.0743 15.0773 15.2083 15.2446 15.2508 15.2951 15.7657 15.7898 15.8215 15.8244 15.9598 15.9654 16.1322 16.1329 16.5037 16.5181 16.5191 16.5470 16.6933 16.7202 16.8444 16.8561 17.1530 17.1724 17.5516 17.5922 18.0322 18.0387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0893 0.0164 0.0016 0.0013 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6004 ( 6580 PWs) bands (ev): -63.2420 -63.2420 -63.2352 -63.2352 -63.2352 -63.2352 -39.5412 -39.5412 -39.5343 -39.5343 -39.5273 -39.5273 -32.8705 -32.8703 -32.8678 -32.8674 -32.8486 -32.8486 -31.6468 -31.6467 -31.6326 -31.6325 -31.5999 -31.5995 -31.5719 -31.5718 -31.5697 -31.5696 -31.5600 -31.5600 -17.1109 -17.1099 -17.0900 -17.0882 -17.0693 -17.0689 -15.0658 -15.0646 -15.0289 -15.0277 -15.0125 -15.0118 -14.9690 -14.9671 -14.9452 -14.9441 -14.9031 -14.9026 6.2221 6.2222 6.2370 6.2380 6.5938 6.6026 10.2699 10.2703 10.8281 10.8315 11.1052 11.1110 11.6670 11.6875 11.6885 11.7017 12.5158 12.5181 12.5635 12.6048 12.6750 12.7093 12.7873 12.8151 13.5269 13.5290 13.6070 13.6100 13.6261 13.6377 13.8948 13.9021 13.9162 13.9209 14.1053 14.1135 14.1529 14.1562 14.8402 14.8640 14.9594 14.9738 15.1232 15.1345 15.1458 15.1913 15.5938 15.6118 15.9747 15.9787 16.0407 16.0527 16.1150 16.1316 16.6145 16.6199 16.7169 16.7699 16.9334 16.9624 16.9833 16.9883 17.3153 17.3786 17.4771 17.4952 17.9690 17.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.9006 ( 6592 PWs) bands (ev): -63.2419 -63.2419 -63.2351 -63.2351 -63.2351 -63.2351 -39.5397 -39.5397 -39.5328 -39.5328 -39.5260 -39.5260 -32.8708 -32.8708 -32.8680 -32.8680 -32.8491 -32.8491 -31.6469 -31.6469 -31.6324 -31.6324 -31.5999 -31.5999 -31.5728 -31.5728 -31.5709 -31.5709 -31.5609 -31.5609 -17.1159 -17.1159 -17.0954 -17.0954 -17.0761 -17.0761 -15.0743 -15.0743 -15.0434 -15.0434 -15.0300 -15.0300 -14.9710 -14.9710 -14.9440 -14.9440 -14.9011 -14.9011 6.4943 6.4943 6.5878 6.5878 6.7601 6.7601 9.8706 9.8706 10.3845 10.3845 11.1572 11.1572 11.9638 11.9638 12.1121 12.1121 12.2872 12.2872 12.5819 12.5819 12.6376 12.6376 12.7090 12.7090 13.6222 13.6222 13.6524 13.6524 13.7177 13.7177 13.7763 13.7763 13.8665 13.8665 13.8993 13.8993 14.2067 14.2067 14.8810 14.8810 14.9712 14.9712 15.0367 15.0367 15.1318 15.1318 15.4490 15.4490 15.7035 15.7035 15.7758 15.7758 16.1843 16.1843 16.6614 16.6614 17.0161 17.0161 17.1560 17.1560 17.2498 17.2498 17.3650 17.3650 17.4888 17.4888 17.8817 17.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9048 0.9048 0.0447 0.0447 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6601 PWs) bands (ev): -63.2422 -63.2422 -63.2354 -63.2354 -63.2354 -63.2354 -39.5456 -39.5456 -39.5389 -39.5389 -39.5320 -39.5320 -32.8692 -32.8692 -32.8666 -32.8666 -32.8470 -32.8470 -31.6463 -31.6463 -31.6330 -31.6330 -31.5993 -31.5993 -31.5688 -31.5688 -31.5659 -31.5659 -31.5573 -31.5573 -17.0940 -17.0940 -17.0721 -17.0721 -17.0487 -17.0487 -15.0476 -15.0476 -15.0014 -15.0014 -14.9596 -14.9596 -14.9491 -14.9491 -14.9247 -14.9247 -14.9052 -14.9052 5.2321 5.2321 5.8984 5.8984 6.0838 6.0838 10.1270 10.1270 10.4109 10.4109 10.8875 10.8875 12.1290 12.1290 12.3946 12.3946 12.7713 12.7713 12.8465 12.8465 12.9353 12.9353 13.3763 13.3763 13.5347 13.5347 13.7885 13.7885 13.8311 13.8311 14.1245 14.1245 14.2650 14.2650 14.4037 14.4037 14.8202 14.8202 14.8668 14.8668 14.9589 14.9589 15.0847 15.0847 15.2913 15.2913 15.5562 15.5562 15.7492 15.7492 15.8887 15.8887 16.0350 16.0350 16.2097 16.2097 16.3418 16.3418 16.6735 16.6735 16.9441 16.9441 17.7089 17.7089 17.7834 17.7834 17.8054 17.8054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2484 0.2484 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3002 ( 6575 PWs) bands (ev): -63.2421 -63.2421 -63.2353 -63.2353 -63.2353 -63.2353 -39.5441 -39.5441 -39.5371 -39.5371 -39.5303 -39.5303 -32.8697 -32.8696 -32.8672 -32.8667 -32.8476 -32.8476 -31.6465 -31.6464 -31.6329 -31.6328 -31.5996 -31.5992 -31.5699 -31.5698 -31.5672 -31.5671 -31.5582 -31.5582 -17.0994 -17.0991 -17.0782 -17.0771 -17.0553 -17.0552 -15.0514 -15.0504 -15.0083 -15.0074 -14.9765 -14.9761 -14.9597 -14.9579 -14.9320 -14.9318 -14.9074 -14.9068 5.4869 5.4894 6.0887 6.0890 6.1986 6.2013 10.3692 10.3711 10.5372 10.5451 11.0193 11.0288 12.1593 12.1620 12.2219 12.2284 12.4587 12.4622 12.4939 12.5138 12.8545 12.8590 12.9046 12.9274 13.6091 13.6123 13.7356 13.7399 13.7775 13.7825 13.9192 13.9235 14.0471 14.0478 14.2093 14.2117 14.4836 14.4883 14.9456 14.9682 15.0055 15.0196 15.1865 15.1875 15.4154 15.4491 15.5760 15.5903 15.9663 15.9710 15.9941 16.0168 16.1679 16.1682 16.2430 16.2551 16.4862 16.4996 16.6513 16.6766 16.8523 16.8724 17.3853 17.3982 17.4533 17.4928 18.1454 18.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6004 ( 6584 PWs) bands (ev): -63.2420 -63.2420 -63.2352 -63.2352 -63.2352 -63.2352 -39.5412 -39.5412 -39.5343 -39.5343 -39.5274 -39.5274 -32.8704 -32.8704 -32.8678 -32.8674 -32.8486 -32.8486 -31.6468 -31.6467 -31.6326 -31.6325 -31.5999 -31.5995 -31.5719 -31.5718 -31.5697 -31.5697 -31.5600 -31.5600 -17.1103 -17.1100 -17.0900 -17.0889 -17.0689 -17.0689 -15.0642 -15.0634 -15.0310 -15.0299 -15.0123 -15.0120 -14.9717 -14.9696 -14.9390 -14.9385 -14.9055 -14.9050 6.1168 6.1209 6.4105 6.4129 6.5275 6.5283 10.3274 10.3325 10.8076 10.8145 10.8474 10.8583 11.8567 11.8630 12.0735 12.0964 12.2629 12.2782 12.4916 12.5015 12.6661 12.6723 12.6860 12.7065 13.5424 13.5438 13.6952 13.6968 13.7790 13.7808 13.8319 13.8379 13.9021 13.9043 14.0289 14.0367 14.1509 14.1598 14.8336 14.8674 14.9097 14.9135 15.1277 15.1401 15.2296 15.2625 15.6227 15.6244 15.9809 15.9852 15.9929 15.9998 16.1469 16.1514 16.6259 16.6335 16.7775 16.7950 16.8294 16.8415 17.0309 17.0418 17.2944 17.3058 17.3350 17.3793 17.9350 17.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9006 ( 6598 PWs) bands (ev): -63.2419 -63.2419 -63.2352 -63.2352 -63.2351 -63.2351 -39.5397 -39.5397 -39.5328 -39.5328 -39.5261 -39.5261 -32.8708 -32.8708 -32.8680 -32.8680 -32.8491 -32.8491 -31.6469 -31.6469 -31.6324 -31.6324 -31.5999 -31.5999 -31.5728 -31.5728 -31.5709 -31.5709 -31.5609 -31.5609 -17.1158 -17.1158 -17.0956 -17.0956 -17.0760 -17.0760 -15.0733 -15.0733 -15.0448 -15.0448 -15.0301 -15.0301 -14.9734 -14.9734 -14.9393 -14.9393 -14.9031 -14.9031 6.5050 6.5050 6.5764 6.5764 6.7591 6.7591 9.8788 9.8788 10.4152 10.4152 11.1105 11.1105 11.8310 11.8310 12.2750 12.2750 12.3721 12.3721 12.5703 12.5703 12.5899 12.5899 12.6338 12.6338 13.6590 13.6590 13.6768 13.6768 13.6963 13.6963 13.7116 13.7116 13.9007 13.9007 14.0209 14.0209 14.0958 14.0958 14.8645 14.8645 14.9616 14.9616 15.0449 15.0449 15.1599 15.1599 15.4643 15.4643 15.7162 15.7162 15.7636 15.7636 16.1453 16.1453 16.7581 16.7581 16.9836 16.9836 17.2024 17.2024 17.2649 17.2649 17.3663 17.3663 17.4242 17.4242 17.8083 17.8083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7896 0.7896 0.1029 0.1029 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 0.0000 0.0000 the Fermi energy is 15.7342 ev ! total energy = -1020.39155705 Ry Harris-Foulkes estimate = -1020.39155396 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -422.93571926 Ry hartree contribution = 258.46025195 Ry xc contribution = -150.55834603 Ry ewald contribution = -705.35714646 Ry smearing contrib. (-TS) = -0.00059725 Ry convergence has been achieved in 15 iterations Writing output data file MnNbGe.save init_run : 11.89s CPU 19.10s WALL ( 1 calls) electrons : 369.28s CPU 375.73s WALL ( 1 calls) Called by init_run: wfcinit : 6.11s CPU 7.24s WALL ( 1 calls) potinit : 0.64s CPU 1.99s WALL ( 1 calls) Called by electrons: c_bands : 281.53s CPU 285.52s WALL ( 15 calls) sum_band : 66.43s CPU 67.14s WALL ( 15 calls) v_of_rho : 0.86s CPU 1.77s WALL ( 16 calls) v_h : 0.07s CPU 0.07s WALL ( 16 calls) v_xc : 0.79s CPU 1.28s WALL ( 16 calls) newd : 20.56s CPU 20.75s WALL ( 16 calls) mix_rho : 0.92s CPU 1.67s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.37s WALL ( 496 calls) cegterg : 275.34s CPU 279.16s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.48s CPU 3.59s WALL ( 240 calls) addusdens : 9.19s CPU 9.21s WALL ( 15 calls) Called by *egterg: h_psi : 119.79s CPU 121.95s WALL ( 1049 calls) s_psi : 16.18s CPU 16.17s WALL ( 1049 calls) g_psi : 0.20s CPU 0.19s WALL ( 793 calls) cdiaghg : 96.34s CPU 96.53s WALL ( 1033 calls) cegterg:over : 21.60s CPU 21.54s WALL ( 793 calls) cegterg:upda : 6.18s CPU 6.24s WALL ( 793 calls) cegterg:last : 2.96s CPU 2.97s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 89.67s CPU 90.67s WALL ( 1049 calls) h_psi:vnl : 29.89s CPU 31.00s WALL ( 1049 calls) add_vuspsi : 12.23s CPU 12.79s WALL ( 1049 calls) General routines calbec : 23.88s CPU 24.34s WALL ( 1289 calls) fft : 1.56s CPU 2.83s WALL ( 480 calls) ffts : 0.12s CPU 0.11s WALL ( 124 calls) fftw : 90.46s CPU 91.16s WALL ( 364020 calls) interpolate : 0.55s CPU 0.57s WALL ( 124 calls) Parallel routines fft_scatter : 59.07s CPU 58.83s WALL ( 364624 calls) PWSCF : 6m30.99s CPU 7m 9.00s WALL This run was terminated on: 9:28:23 2Jan2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=