Program PWSCF v.5.1.1 starts on 12Nov2015 at 0:20:32 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 50 14 7263 1084 168 Max 176 51 16 7266 1108 169 Sum 8443 2407 685 348739 52779 8069 bravais-lattice index = 14 lattice parameter (alat) = 12.3598 a.u. unit-cell volume = 907.7689 (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)= 12.359753 celldm(2)= 1.000000 celldm(3)= 0.555156 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 0.555156 ) 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 1.801294 ) 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 0.3002157), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6004315), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9006472), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3002157), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6004315), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9006472), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3002157), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6004315), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9006472), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3002157), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6004315), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9006472), 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: 348739 G-vectors FFT dimensions: ( 120, 120, 64) Smooth grid: 52779 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 292, 116) NL pseudopotentials 0.55 Mb ( 146, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7266) G-vector shells 0.03 Mb ( 3293) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.07 Mb ( 292, 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 51.4 secs per-process dynamical memory: 82.8 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 73.6 secs total energy = -1019.66039923 Ry Harris-Foulkes estimate = -1020.56308214 Ry estimated scf accuracy < 1.90984708 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 5.4 total cpu time spent up to now is 108.4 secs total energy = -1018.78890825 Ry Harris-Foulkes estimate = -1021.97837281 Ry estimated scf accuracy < 28.56289312 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 4.1 total cpu time spent up to now is 140.0 secs total energy = -1020.36260507 Ry Harris-Foulkes estimate = -1020.41597711 Ry estimated scf accuracy < 0.13541738 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.2 total cpu time spent up to now is 163.7 secs total energy = -1020.38972601 Ry Harris-Foulkes estimate = -1020.39882067 Ry estimated scf accuracy < 0.03610670 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 2.3 total cpu time spent up to now is 182.7 secs total energy = -1020.38709522 Ry Harris-Foulkes estimate = -1020.39210240 Ry estimated scf accuracy < 0.01085361 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 3.3 total cpu time spent up to now is 208.5 secs total energy = -1020.39026353 Ry Harris-Foulkes estimate = -1020.39200054 Ry estimated scf accuracy < 0.00542039 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.65E-06, avg # of iterations = 2.4 total cpu time spent up to now is 229.3 secs total energy = -1020.39078978 Ry Harris-Foulkes estimate = -1020.39088160 Ry estimated scf accuracy < 0.00033769 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-07, avg # of iterations = 4.5 total cpu time spent up to now is 257.1 secs total energy = -1020.39087557 Ry Harris-Foulkes estimate = -1020.39087284 Ry estimated scf accuracy < 0.00002024 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 3.4 total cpu time spent up to now is 280.5 secs total energy = -1020.39087811 Ry Harris-Foulkes estimate = -1020.39087887 Ry estimated scf accuracy < 0.00000325 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 3.4 total cpu time spent up to now is 308.5 secs total energy = -1020.39088322 Ry Harris-Foulkes estimate = -1020.39087978 Ry estimated scf accuracy < 0.00000192 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 3.1 total cpu time spent up to now is 332.1 secs total energy = -1020.39088349 Ry Harris-Foulkes estimate = -1020.39088366 Ry estimated scf accuracy < 0.00000025 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 3.1 total cpu time spent up to now is 357.3 secs total energy = -1020.39088594 Ry Harris-Foulkes estimate = -1020.39088363 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 381.3 secs total energy = -1020.39088729 Ry Harris-Foulkes estimate = -1020.39088598 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 3.2 total cpu time spent up to now is 409.2 secs total energy = -1020.39088859 Ry Harris-Foulkes estimate = -1020.39088733 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 3.1 total cpu time spent up to now is 435.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6527 PWs) bands (ev): -63.2888 -63.2888 -63.2820 -63.2820 -63.2820 -63.2820 -39.6034 -39.6034 -39.5833 -39.5833 -39.5833 -39.5833 -32.9158 -32.9158 -32.9125 -32.9125 -32.8936 -32.8936 -31.6928 -31.6928 -31.6786 -31.6786 -31.6457 -31.6457 -31.6149 -31.6149 -31.6124 -31.6124 -31.6039 -31.6039 -17.1517 -17.1517 -17.1406 -17.1406 -17.0759 -17.0759 -15.1266 -15.1266 -15.0643 -15.0643 -15.0167 -15.0167 -14.9909 -14.9909 -14.9652 -14.9652 -14.9199 -14.9199 4.4098 4.4098 6.1620 6.1620 6.8958 6.8958 10.4435 10.4435 10.4803 10.4803 11.2666 11.2666 11.2757 11.2757 12.2207 12.2207 12.4924 12.4924 12.5142 12.5142 12.9386 12.9386 12.9516 12.9516 13.9303 13.9303 13.9623 13.9623 14.0779 14.0779 14.1076 14.1076 14.1128 14.1128 14.1248 14.1248 14.1673 14.1673 14.7883 14.7883 14.8239 14.8239 15.3764 15.3764 15.6388 15.6388 15.7236 15.7236 15.7824 15.7824 16.0936 16.0936 16.1022 16.1022 16.2248 16.2248 16.2934 16.2934 16.6381 16.6381 16.6613 16.6613 17.0501 17.0501 17.1917 17.1917 17.3760 17.3760 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 0.9727 0.9727 0.0650 0.0650 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 ( 6575 PWs) bands (ev): -63.2888 -63.2888 -63.2820 -63.2820 -63.2820 -63.2820 -39.6022 -39.6022 -39.5821 -39.5821 -39.5821 -39.5821 -32.9162 -32.9162 -32.9133 -32.9127 -32.8939 -32.8939 -31.6929 -31.6929 -31.6787 -31.6787 -31.6457 -31.6456 -31.6164 -31.6158 -31.6133 -31.6133 -31.6049 -31.6049 -17.1567 -17.1567 -17.1463 -17.1444 -17.0836 -17.0836 -15.1306 -15.1306 -15.0606 -15.0606 -15.0356 -15.0328 -15.0108 -15.0108 -14.9754 -14.9754 -14.9176 -14.9173 4.7394 4.7394 6.3421 6.3421 6.7687 6.7687 10.7874 10.7874 10.8073 10.8342 11.4307 11.4426 11.4426 11.4562 12.0344 12.0344 12.1896 12.1896 12.2813 12.2813 12.7421 12.7421 12.7759 12.7828 13.5788 13.5788 13.5994 13.6001 13.7506 13.7553 13.7553 13.7680 13.9958 13.9958 14.5405 14.5405 14.5727 14.5890 14.7481 14.7481 14.8580 14.8801 14.9131 14.9131 15.7210 15.7210 15.9496 15.9496 15.9595 15.9756 15.9790 15.9790 16.2169 16.2301 16.2379 16.2379 16.3237 16.3237 16.6195 16.6262 16.6262 16.6664 16.8777 16.8777 17.1587 17.1587 17.1885 17.2027 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 0.0776 0.0776 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 ( 6622 PWs) bands (ev): -63.2887 -63.2887 -63.2819 -63.2819 -63.2819 -63.2819 -39.5997 -39.5997 -39.5793 -39.5793 -39.5793 -39.5793 -32.9170 -32.9170 -32.9144 -32.9138 -32.8945 -32.8945 -31.6932 -31.6932 -31.6789 -31.6789 -31.6457 -31.6456 -31.6186 -31.6180 -31.6153 -31.6153 -31.6069 -31.6069 -17.1670 -17.1670 -17.1561 -17.1543 -17.0997 -17.0997 -15.1423 -15.1423 -15.0699 -15.0672 -15.0616 -15.0616 -15.0404 -15.0404 -14.9914 -14.9914 -14.9127 -14.9125 5.6147 5.6147 6.5250 6.5250 6.7114 6.7114 10.7523 10.7523 11.1934 11.1934 11.2067 11.2339 11.3798 11.3798 11.9827 11.9827 12.0030 12.0354 12.4097 12.4097 12.5763 12.5763 12.6207 12.6280 13.3698 13.3700 13.3700 13.3943 13.7483 13.7483 13.8501 13.8701 13.8701 13.8886 14.4377 14.4491 14.4710 14.4710 14.5889 14.5889 14.8014 14.8014 14.8541 14.8772 15.2787 15.2787 15.7207 15.7207 15.9847 15.9925 15.9925 16.0032 16.2822 16.2822 16.5742 16.5742 16.5763 16.5843 16.7247 16.7296 16.7296 16.7633 16.8199 16.8199 16.8664 16.8861 16.8892 16.8892 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 0.0794 0.0794 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): -63.2886 -63.2886 -63.2819 -63.2819 -63.2819 -63.2819 -39.5985 -39.5985 -39.5777 -39.5777 -39.5777 -39.5777 -32.9174 -32.9174 -32.9146 -32.9146 -32.8948 -32.8948 -31.6933 -31.6933 -31.6790 -31.6790 -31.6456 -31.6456 -31.6194 -31.6194 -31.6162 -31.6162 -31.6078 -31.6078 -17.1723 -17.1723 -17.1603 -17.1603 -17.1081 -17.1081 -15.1501 -15.1501 -15.0852 -15.0852 -15.0759 -15.0759 -15.0409 -15.0409 -14.9970 -14.9970 -14.9101 -14.9101 6.4086 6.4086 6.5452 6.5452 6.5889 6.5889 9.9892 9.9892 10.8779 10.8779 11.1332 11.1332 11.1748 11.1748 12.4153 12.4153 12.4575 12.4575 12.4782 12.4782 12.7718 12.7718 12.8171 12.8171 13.3910 13.3910 13.3965 13.3965 13.6111 13.6111 13.8837 13.8837 13.9066 13.9066 14.3520 14.3520 14.3807 14.3807 14.6195 14.6195 14.9445 14.9445 15.0277 15.0277 15.1320 15.1320 15.4436 15.4436 15.6810 15.6810 15.6836 15.6836 16.2586 16.2586 16.4796 16.4796 16.5046 16.5046 16.8041 16.8041 16.8068 16.8068 17.0439 17.0439 17.0498 17.0498 17.1637 17.1637 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 0.6148 0.6148 0.5692 0.5692 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 ( 6576 PWs) bands (ev): -63.2888 -63.2888 -63.2821 -63.2821 -63.2821 -63.2821 -39.6011 -39.6011 -39.5861 -39.5861 -39.5835 -39.5835 -32.9156 -32.9156 -32.9127 -32.9127 -32.8935 -32.8935 -31.6925 -31.6925 -31.6789 -31.6789 -31.6457 -31.6457 -31.6150 -31.6150 -31.6123 -31.6123 -31.6038 -31.6038 -17.1474 -17.1471 -17.1353 -17.1349 -17.0849 -17.0849 -15.1151 -15.1135 -15.0579 -15.0536 -15.0132 -15.0131 -14.9990 -14.9983 -14.9719 -14.9637 -14.9393 -14.9342 4.6900 4.6908 6.0506 6.0575 6.5503 6.5578 10.0682 10.0763 10.4005 10.4076 11.3328 11.3384 11.6054 11.6224 12.4114 12.4138 12.4596 12.4737 12.6322 12.6322 12.9183 12.9203 13.2502 13.2530 13.5555 13.5653 13.7170 13.7312 13.8519 13.8544 14.0392 14.0395 14.2836 14.2890 14.5036 14.5193 14.5766 14.5783 14.6814 14.6979 14.9721 14.9748 15.0665 15.0674 15.1981 15.2027 15.7678 15.7899 15.7937 15.8058 15.9011 15.9192 16.0867 16.0948 16.1666 16.1971 16.3575 16.3599 16.6246 16.6309 16.7591 16.7665 17.4474 17.4613 17.4763 17.4944 17.5149 17.5159 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 0.0027 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 ( 6603 PWs) bands (ev): -63.2888 -63.2888 -63.2820 -63.2820 -63.2820 -63.2820 -39.5999 -39.5999 -39.5848 -39.5848 -39.5822 -39.5822 -32.9161 -32.9160 -32.9134 -32.9129 -32.8940 -32.8939 -31.6927 -31.6926 -31.6789 -31.6788 -31.6459 -31.6457 -31.6163 -31.6159 -31.6134 -31.6134 -31.6048 -31.6048 -17.1526 -17.1521 -17.1410 -17.1393 -17.0922 -17.0922 -15.1191 -15.1176 -15.0555 -15.0513 -15.0306 -15.0285 -15.0185 -15.0176 -14.9810 -14.9735 -14.9368 -14.9330 4.9957 4.9968 6.2289 6.2373 6.5382 6.5470 10.3570 10.3780 10.5986 10.6170 11.4977 11.5063 11.7940 11.8165 12.0275 12.0439 12.1669 12.1879 12.4176 12.4307 12.8199 12.8297 12.9819 13.0031 13.4300 13.4322 13.5121 13.5162 13.7816 13.7873 13.8881 13.8935 14.1302 14.1370 14.2052 14.2151 14.5417 14.5496 14.6889 14.7228 14.9489 15.0060 15.0743 15.1151 15.4027 15.4177 15.6624 15.6855 15.9179 15.9510 16.0536 16.0745 16.2095 16.2448 16.2543 16.2783 16.4026 16.4207 16.6097 16.6246 16.7477 16.7638 17.0857 17.1011 17.2110 17.2382 17.8642 17.8894 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 0.8626 0.5345 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 ( 6590 PWs) bands (ev): -63.2886 -63.2886 -63.2819 -63.2819 -63.2819 -63.2819 -39.5969 -39.5969 -39.5818 -39.5818 -39.5791 -39.5791 -32.9168 -32.9168 -32.9143 -32.9138 -32.8948 -32.8947 -31.6930 -31.6929 -31.6788 -31.6788 -31.6460 -31.6458 -31.6184 -31.6181 -31.6156 -31.6156 -31.6066 -31.6066 -17.1630 -17.1626 -17.1516 -17.1498 -17.1072 -17.1072 -15.1315 -15.1304 -15.0711 -15.0688 -15.0572 -15.0567 -15.0421 -15.0368 -14.9952 -14.9877 -14.9315 -14.9289 5.7918 5.7934 6.4642 6.4672 6.6396 6.6427 10.5371 10.5403 10.7624 10.7676 11.2338 11.2581 11.4588 11.4776 11.9258 11.9367 12.2853 12.2943 12.4752 12.4921 12.5519 12.5646 12.6791 12.6914 13.4537 13.4619 13.4982 13.5010 13.7385 13.7440 13.8101 13.8105 13.8250 13.8306 14.1653 14.1758 14.2211 14.2290 14.7983 14.8384 14.8495 14.9083 14.9483 14.9727 15.2489 15.2649 15.6444 15.6511 15.8773 15.8822 15.9372 15.9448 16.1686 16.1782 16.5061 16.5222 16.6205 16.6353 16.7610 16.7859 16.9318 16.9448 17.0674 17.1093 17.1844 17.2106 17.4554 17.4705 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 0.9593 0.9351 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 ( 6598 PWs) bands (ev): -63.2886 -63.2886 -63.2818 -63.2818 -63.2818 -63.2818 -39.5956 -39.5956 -39.5803 -39.5803 -39.5777 -39.5777 -32.9172 -32.9172 -32.9145 -32.9145 -32.8952 -32.8952 -31.6931 -31.6931 -31.6788 -31.6788 -31.6460 -31.6460 -31.6193 -31.6193 -31.6167 -31.6167 -31.6075 -31.6075 -17.1683 -17.1681 -17.1563 -17.1560 -17.1150 -17.1149 -15.1398 -15.1390 -15.0862 -15.0858 -15.0758 -15.0753 -15.0398 -15.0335 -15.0000 -14.9921 -14.9287 -14.9265 6.4280 6.4280 6.5515 6.5516 6.6546 6.6546 10.1099 10.1109 10.1545 10.1555 11.3972 11.4067 11.6889 11.6971 12.0243 12.0344 12.3638 12.3798 12.5708 12.5780 12.6644 12.6737 12.7192 12.7273 13.3932 13.3972 13.5672 13.5728 13.6206 13.6210 13.7750 13.7820 13.8180 13.8236 14.1517 14.1624 14.2496 14.2612 14.8486 14.8550 14.9050 14.9203 14.9865 15.0022 15.1199 15.1297 15.4309 15.4314 15.6391 15.6420 15.6863 15.6880 16.1536 16.1570 16.4775 16.5004 16.6776 16.7017 16.9836 16.9940 17.1027 17.1414 17.1809 17.1819 17.2538 17.2912 17.5389 17.5467 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 0.9720 0.9656 0.5200 0.4881 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 ( 6608 PWs) bands (ev): -63.2889 -63.2889 -63.2821 -63.2821 -63.2821 -63.2821 -39.5971 -39.5971 -39.5904 -39.5904 -39.5838 -39.5838 -32.9155 -32.9155 -32.9129 -32.9129 -32.8935 -32.8935 -31.6923 -31.6923 -31.6791 -31.6791 -31.6458 -31.6458 -31.6151 -31.6151 -31.6123 -31.6123 -31.6037 -31.6037 -17.1448 -17.1448 -17.1216 -17.1216 -17.0999 -17.0999 -15.0991 -15.0991 -15.0464 -15.0464 -15.0097 -15.0097 -14.9978 -14.9978 -14.9849 -14.9849 -14.9511 -14.9511 5.3848 5.3848 5.4511 5.4511 6.2957 6.2957 9.8294 9.8294 10.5797 10.5797 10.9745 10.9745 12.0377 12.0377 12.3595 12.3595 12.6545 12.6545 12.7934 12.7934 12.9478 12.9478 13.2851 13.2851 13.3440 13.3440 13.7511 13.7511 13.9303 13.9303 14.0238 14.0238 14.3733 14.3733 14.5120 14.5120 14.6168 14.6168 14.7528 14.7528 14.7952 14.7952 15.1343 15.1343 15.3385 15.3385 15.4769 15.4769 15.6459 15.6459 15.9341 15.9341 15.9587 15.9587 16.2036 16.2036 16.5436 16.5436 16.5789 16.5789 16.7860 16.7860 17.4953 17.4953 17.7724 17.7724 17.8539 17.8539 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 0.9548 0.9548 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 ( 6600 PWs) bands (ev): -63.2888 -63.2888 -63.2821 -63.2821 -63.2820 -63.2820 -39.5957 -39.5956 -39.5889 -39.5889 -39.5822 -39.5822 -32.9159 -32.9158 -32.9134 -32.9130 -32.8940 -32.8940 -31.6925 -31.6924 -31.6790 -31.6789 -31.6461 -31.6457 -31.6162 -31.6161 -31.6136 -31.6135 -31.6047 -31.6046 -17.1504 -17.1494 -17.1283 -17.1266 -17.1065 -17.1061 -15.1029 -15.1016 -15.0537 -15.0536 -15.0266 -15.0263 -15.0076 -15.0056 -14.9919 -14.9903 -14.9541 -14.9538 5.6254 5.6302 5.6683 5.6715 6.3800 6.3876 10.1044 10.1206 10.7857 10.7885 10.9544 10.9726 12.0799 12.0911 12.1103 12.1569 12.4323 12.4437 12.4809 12.4835 12.6137 12.6186 13.1958 13.2335 13.3845 13.3855 13.7093 13.7159 13.7810 13.7860 13.8726 13.8788 13.9673 13.9685 14.1820 14.1869 14.5042 14.5214 14.7813 14.7879 15.0296 15.0326 15.1632 15.1998 15.2056 15.2502 15.7188 15.7429 15.7746 15.7775 15.9122 15.9178 16.0841 16.0848 16.4543 16.4683 16.4697 16.4971 16.6434 16.6702 16.7937 16.8053 17.1012 17.1205 17.4981 17.5387 17.9769 17.9834 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 0.0901 0.0166 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 ( 6604 PWs) bands (ev): -63.2886 -63.2886 -63.2819 -63.2819 -63.2819 -63.2819 -39.5928 -39.5928 -39.5860 -39.5860 -39.5792 -39.5792 -32.9167 -32.9166 -32.9141 -32.9137 -32.8951 -32.8950 -31.6928 -31.6927 -31.6787 -31.6786 -31.6464 -31.6460 -31.6182 -31.6181 -31.6160 -31.6160 -31.6064 -31.6064 -17.1610 -17.1600 -17.1403 -17.1386 -17.1198 -17.1194 -15.1151 -15.1139 -15.0786 -15.0775 -15.0623 -15.0616 -15.0191 -15.0172 -14.9955 -14.9944 -14.9538 -14.9534 6.1848 6.1849 6.1992 6.2000 6.5561 6.5648 10.2338 10.2342 10.7904 10.7938 11.0662 11.0721 11.6302 11.6484 11.6493 11.6646 12.4768 12.4791 12.5229 12.5640 12.6349 12.6692 12.7478 12.7755 13.4871 13.4891 13.5673 13.5702 13.5860 13.5976 13.8542 13.8615 13.8753 13.8800 14.0637 14.0719 14.1105 14.1139 14.7966 14.8205 14.9154 14.9298 15.0785 15.0898 15.1011 15.1465 15.5473 15.5653 15.9271 15.9312 15.9928 16.0048 16.0669 16.0834 16.5645 16.5699 16.6667 16.7196 16.8824 16.9113 16.9323 16.9372 17.2625 17.3258 17.4237 17.4418 17.9144 17.9213 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 ( 6600 PWs) bands (ev): -63.2885 -63.2885 -63.2819 -63.2819 -63.2818 -63.2818 -39.5913 -39.5913 -39.5845 -39.5845 -39.5778 -39.5778 -32.9170 -32.9170 -32.9142 -32.9142 -32.8956 -32.8956 -31.6929 -31.6929 -31.6785 -31.6785 -31.6463 -31.6463 -31.6191 -31.6191 -31.6172 -31.6172 -31.6073 -31.6073 -17.1660 -17.1660 -17.1457 -17.1457 -17.1265 -17.1265 -15.1236 -15.1236 -15.0930 -15.0930 -15.0796 -15.0796 -15.0211 -15.0211 -14.9943 -14.9943 -14.9518 -14.9518 6.4574 6.4574 6.5489 6.5489 6.7219 6.7219 9.8350 9.8350 10.3470 10.3470 11.1189 11.1189 11.9227 11.9227 12.0741 12.0741 12.2493 12.2493 12.5414 12.5414 12.5980 12.5980 12.6676 12.6676 13.5817 13.5817 13.6115 13.6115 13.6774 13.6774 13.7364 13.7364 13.8253 13.8253 13.8583 13.8583 14.1638 14.1638 14.8372 14.8372 14.9274 14.9274 14.9923 14.9923 15.0874 15.0874 15.4034 15.4034 15.6569 15.6569 15.7289 15.7289 16.1358 16.1358 16.6112 16.6112 16.9650 16.9650 17.1039 17.1039 17.1977 17.1977 17.3123 17.3123 17.4354 17.4354 17.8272 17.8272 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 0.9038 0.9038 0.0451 0.0451 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 ( 6613 PWs) bands (ev): -63.2889 -63.2889 -63.2821 -63.2821 -63.2821 -63.2821 -39.5972 -39.5972 -39.5905 -39.5905 -39.5837 -39.5837 -32.9155 -32.9155 -32.9129 -32.9129 -32.8935 -32.8935 -31.6923 -31.6923 -31.6791 -31.6791 -31.6458 -31.6458 -31.6151 -31.6151 -31.6123 -31.6123 -31.6037 -31.6037 -17.1443 -17.1443 -17.1226 -17.1226 -17.0994 -17.0994 -15.0970 -15.0970 -15.0513 -15.0513 -15.0099 -15.0099 -14.9996 -14.9996 -14.9753 -14.9753 -14.9559 -14.9559 5.1969 5.1969 5.8617 5.8617 6.0457 6.0457 10.0909 10.0909 10.3737 10.3737 10.8517 10.8517 12.0919 12.0919 12.3572 12.3572 12.7327 12.7327 12.8080 12.8080 12.8960 12.8960 13.3362 13.3362 13.4949 13.4949 13.7464 13.7464 13.7890 13.7890 14.0834 14.0834 14.2228 14.2228 14.3611 14.3611 14.7767 14.7767 14.8234 14.8234 14.9152 14.9152 15.0399 15.0399 15.2460 15.2460 15.5101 15.5101 15.7026 15.7026 15.8412 15.8412 15.9873 15.9873 16.1615 16.1615 16.2930 16.2930 16.6234 16.6234 16.8928 16.8928 17.6549 17.6549 17.7291 17.7291 17.7510 17.7510 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 0.2464 0.2464 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 ( 6591 PWs) bands (ev): -63.2888 -63.2888 -63.2820 -63.2820 -63.2820 -63.2820 -39.5957 -39.5957 -39.5888 -39.5888 -39.5821 -39.5821 -32.9159 -32.9158 -32.9134 -32.9130 -32.8940 -32.8940 -31.6925 -31.6924 -31.6790 -31.6789 -31.6461 -31.6457 -31.6162 -31.6161 -31.6135 -31.6135 -31.6046 -31.6046 -17.1497 -17.1494 -17.1287 -17.1276 -17.1060 -17.1059 -15.1008 -15.0999 -15.0582 -15.0573 -15.0267 -15.0263 -15.0100 -15.0082 -14.9825 -14.9823 -14.9580 -14.9575 5.4511 5.4535 6.0517 6.0520 6.1606 6.1632 10.3324 10.3343 10.5002 10.5080 10.9828 10.9923 12.1213 12.1239 12.1843 12.1908 12.4200 12.4235 12.4548 12.4746 12.8152 12.8196 12.8651 12.8878 13.5694 13.5726 13.6949 13.6992 13.7362 13.7412 13.8787 13.8830 14.0057 14.0063 14.1669 14.1693 14.4414 14.4461 14.9016 14.9242 14.9614 14.9755 15.1416 15.1426 15.3696 15.4033 15.5298 15.5441 15.9189 15.9237 15.9464 15.9690 16.1195 16.1199 16.1944 16.2065 16.4369 16.4503 16.6013 16.6266 16.8014 16.8216 17.3326 17.3455 17.4003 17.4399 18.0894 18.1027 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 ( 6595 PWs) bands (ev): -63.2886 -63.2886 -63.2819 -63.2819 -63.2819 -63.2819 -39.5928 -39.5928 -39.5860 -39.5860 -39.5792 -39.5792 -32.9167 -32.9166 -32.9141 -32.9137 -32.8951 -32.8950 -31.6928 -31.6927 -31.6787 -31.6787 -31.6464 -31.6460 -31.6182 -31.6181 -31.6160 -31.6160 -31.6064 -31.6064 -17.1605 -17.1602 -17.1404 -17.1392 -17.1195 -17.1194 -15.1135 -15.1128 -15.0807 -15.0796 -15.0621 -15.0619 -15.0217 -15.0197 -14.9894 -14.9889 -14.9562 -14.9557 6.0793 6.0834 6.3730 6.3753 6.4895 6.4904 10.2908 10.2958 10.7703 10.7772 10.8101 10.8210 11.8176 11.8239 12.0337 12.0565 12.2238 12.2391 12.4528 12.4626 12.6264 12.6327 12.6462 12.6667 13.5027 13.5040 13.6551 13.6567 13.7385 13.7403 13.7912 13.7972 13.8610 13.8630 13.9879 13.9956 14.1088 14.1177 14.7900 14.8238 14.8660 14.8698 15.0830 15.0954 15.1846 15.2174 15.5761 15.5778 15.9334 15.9376 15.9452 15.9521 16.0986 16.1031 16.5758 16.5835 16.7270 16.7446 16.7790 16.7911 16.9795 16.9904 17.2419 17.2533 17.2825 17.3267 17.8800 17.8879 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 ( 6610 PWs) bands (ev): -63.2886 -63.2886 -63.2819 -63.2819 -63.2818 -63.2818 -39.5914 -39.5914 -39.5846 -39.5846 -39.5778 -39.5778 -32.9170 -32.9170 -32.9142 -32.9142 -32.8956 -32.8956 -31.6929 -31.6929 -31.6785 -31.6785 -31.6463 -31.6463 -31.6191 -31.6191 -31.6172 -31.6172 -31.6073 -31.6073 -17.1659 -17.1659 -17.1458 -17.1458 -17.1264 -17.1264 -15.1226 -15.1226 -15.0944 -15.0944 -15.0797 -15.0797 -15.0234 -15.0234 -14.9897 -14.9897 -14.9539 -14.9539 6.4679 6.4679 6.5375 6.5375 6.7208 6.7208 9.8431 9.8431 10.3779 10.3779 11.0719 11.0719 11.7919 11.7919 12.2351 12.2351 12.3333 12.3333 12.5308 12.5308 12.5497 12.5497 12.5934 12.5934 13.6189 13.6189 13.6362 13.6362 13.6558 13.6558 13.6717 13.6717 13.8592 13.8592 13.9790 13.9790 14.0533 14.0533 14.8208 14.8208 14.9179 14.9179 15.0004 15.0004 15.1153 15.1153 15.4186 15.4186 15.6695 15.6695 15.7167 15.7167 16.0970 16.0970 16.7076 16.7076 16.9326 16.9326 17.1502 17.1502 17.2125 17.2125 17.3137 17.3137 17.3711 17.3711 17.7538 17.7538 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 0.7883 0.7883 0.1036 0.1036 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 15.6874 ev ! total energy = -1020.39089144 Ry Harris-Foulkes estimate = -1020.39088861 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -423.81428898 Ry hartree contribution = 258.72958005 Ry xc contribution = -150.53808916 Ry ewald contribution = -704.76749599 Ry smearing contrib. (-TS) = -0.00059736 Ry convergence has been achieved in 15 iterations Writing output data file MnNbGe.save init_run : 11.91s CPU 23.36s WALL ( 1 calls) electrons : 377.11s CPU 384.87s WALL ( 1 calls) Called by init_run: wfcinit : 6.68s CPU 7.52s WALL ( 1 calls) potinit : 0.70s CPU 2.04s WALL ( 1 calls) Called by electrons: c_bands : 289.48s CPU 294.56s WALL ( 15 calls) sum_band : 66.34s CPU 67.08s WALL ( 15 calls) v_of_rho : 0.84s CPU 1.55s WALL ( 16 calls) v_h : 0.06s CPU 0.07s WALL ( 16 calls) v_xc : 0.78s CPU 1.27s WALL ( 16 calls) newd : 20.78s CPU 20.99s WALL ( 16 calls) mix_rho : 0.57s CPU 1.57s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.35s WALL ( 496 calls) cegterg : 282.59s CPU 287.38s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.48s CPU 3.61s WALL ( 240 calls) addusdens : 9.35s CPU 9.41s WALL ( 15 calls) Called by *egterg: h_psi : 124.18s CPU 125.90s WALL ( 1050 calls) s_psi : 16.27s CPU 16.30s WALL ( 1050 calls) g_psi : 0.21s CPU 0.20s WALL ( 794 calls) cdiaghg : 95.69s CPU 97.05s WALL ( 1034 calls) cegterg:over : 24.00s CPU 23.93s WALL ( 794 calls) cegterg:upda : 6.35s CPU 6.41s WALL ( 794 calls) cegterg:last : 3.04s CPU 3.06s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 92.85s CPU 93.75s WALL ( 1050 calls) h_psi:vnl : 31.13s CPU 31.86s WALL ( 1050 calls) add_vuspsi : 12.58s CPU 13.11s WALL ( 1050 calls) General routines calbec : 25.03s CPU 25.13s WALL ( 1290 calls) fft : 1.96s CPU 3.74s WALL ( 480 calls) ffts : 0.12s CPU 0.13s WALL ( 124 calls) fftw : 97.37s CPU 97.31s WALL ( 363112 calls) interpolate : 0.70s CPU 0.72s WALL ( 124 calls) Parallel routines fft_scatter : 66.17s CPU 65.13s WALL ( 363716 calls) PWSCF : 6m39.54s CPU 7m29.64s WALL This run was terminated on: 0:28: 1 12Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=