Program PWSCF v.5.1.1 starts on 16Nov2015 at 6:15:31 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 Fe.rel-pbe-n-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 58 42 12 1424 870 136 Max 59 43 13 1427 881 139 Sum 2815 2053 583 68395 42043 6563 bravais-lattice index = 14 lattice parameter (alat) = 12.3928 a.u. unit-cell volume = 935.2541 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 12.392823 celldm(2)= 1.000000 celldm(3)= 0.567399 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 0.567399 ) 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 1.762429 ) 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 Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Hf 12.00 178.49000 Hf( 1.00) Fe 8.00 55.84500 Fe( 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 0.2937382), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5874765), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8812147), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2937382), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5874765), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8812147), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2937382), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5874765), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8812147), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2937382), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5874765), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8812147), 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: 68395 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 42043 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 228, 86) NL pseudopotentials 0.43 Mb ( 114, 246) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1427) G-vector shells 0.01 Mb ( 723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 228, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.65 Mb ( 246, 2, 86) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 71.99085, renormalised to 72.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 70.5 secs per-process dynamical memory: 54.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 92.2 secs total energy = -594.87361918 Ry Harris-Foulkes estimate = -595.04909709 Ry estimated scf accuracy < 0.44291680 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 3.1 total cpu time spent up to now is 103.8 secs total energy = -594.80692374 Ry Harris-Foulkes estimate = -595.03000073 Ry estimated scf accuracy < 1.43950442 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 2.8 total cpu time spent up to now is 114.2 secs total energy = -594.91238361 Ry Harris-Foulkes estimate = -594.94258598 Ry estimated scf accuracy < 0.13593380 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.8 total cpu time spent up to now is 122.6 secs total energy = -594.92121250 Ry Harris-Foulkes estimate = -594.92313980 Ry estimated scf accuracy < 0.01008533 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 4.2 total cpu time spent up to now is 136.4 secs total energy = -594.92260401 Ry Harris-Foulkes estimate = -594.92400873 Ry estimated scf accuracy < 0.00376075 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.22E-06, avg # of iterations = 3.1 total cpu time spent up to now is 150.7 secs total energy = -594.92328133 Ry Harris-Foulkes estimate = -594.92389665 Ry estimated scf accuracy < 0.00253663 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 1.6 total cpu time spent up to now is 160.8 secs total energy = -594.92337183 Ry Harris-Foulkes estimate = -594.92344786 Ry estimated scf accuracy < 0.00032735 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-07, avg # of iterations = 3.6 total cpu time spent up to now is 173.3 secs total energy = -594.92345084 Ry Harris-Foulkes estimate = -594.92345087 Ry estimated scf accuracy < 0.00000648 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-09, avg # of iterations = 3.9 total cpu time spent up to now is 190.1 secs total energy = -594.92344763 Ry Harris-Foulkes estimate = -594.92345393 Ry estimated scf accuracy < 0.00002257 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-09, avg # of iterations = 3.0 total cpu time spent up to now is 203.6 secs total energy = -594.92344973 Ry Harris-Foulkes estimate = -594.92344997 Ry estimated scf accuracy < 0.00000060 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 3.2 total cpu time spent up to now is 218.0 secs total energy = -594.92344988 Ry Harris-Foulkes estimate = -594.92344998 Ry estimated scf accuracy < 0.00000023 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 2.1 total cpu time spent up to now is 229.3 secs total energy = -594.92344991 Ry Harris-Foulkes estimate = -594.92344992 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 3.8 total cpu time spent up to now is 245.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5241 PWs) bands (ev): -48.1570 -48.1570 -48.1432 -48.1432 -48.1432 -48.1432 -22.5090 -22.5090 -22.5037 -22.5037 -22.4494 -22.4494 -14.9613 -14.9613 -14.8706 -14.8706 -14.7930 -14.7930 -14.7517 -14.7517 -14.7175 -14.7175 -14.6475 -14.6475 2.2504 2.2504 4.2483 4.2483 5.1282 5.1282 8.2878 8.2878 8.3124 8.3124 9.2028 9.2028 9.3614 9.3614 10.5834 10.5834 10.6060 10.6060 10.8250 10.8250 11.2760 11.2760 11.3211 11.3211 12.0381 12.0381 12.0648 12.0648 12.0677 12.0677 12.3184 12.3184 12.3349 12.3349 12.3953 12.3953 12.4482 12.4482 12.5814 12.5814 12.6216 12.6216 13.3303 13.3303 13.4928 13.4928 13.8887 13.8887 13.9150 13.9150 14.2007 14.2007 14.2340 14.2340 14.9382 14.9382 15.0649 15.0649 15.0939 15.0939 15.1711 15.1711 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 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 0.2937 ( 5247 PWs) bands (ev): -48.1564 -48.1564 -48.1426 -48.1426 -48.1426 -48.1426 -22.5121 -22.5121 -22.5072 -22.5062 -22.4534 -22.4534 -14.9633 -14.9633 -14.8675 -14.8675 -14.8144 -14.8110 -14.7751 -14.7751 -14.7304 -14.7304 -14.6452 -14.6448 2.5951 2.5951 4.4275 4.4275 4.9739 4.9739 8.6463 8.6762 8.6762 8.7326 9.3377 9.4090 9.5035 9.5035 10.0969 10.0969 10.3134 10.3134 10.6539 10.6539 11.1187 11.1187 11.1238 11.1448 11.8440 11.8440 11.8492 11.8587 11.9269 11.9306 11.9306 11.9574 11.9574 11.9814 12.5463 12.5463 12.5497 12.5991 12.7086 12.7086 12.9182 12.9195 12.9567 12.9567 13.6801 13.6801 13.9251 13.9251 14.0688 14.0688 14.4450 14.4603 14.4938 14.4938 14.5343 14.5343 14.5768 14.6015 15.3024 15.3577 15.3577 15.4364 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 0.2174 0.2174 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 0.5875 ( 5254 PWs) bands (ev): -48.1551 -48.1551 -48.1414 -48.1414 -48.1414 -48.1414 -22.5184 -22.5184 -22.5134 -22.5124 -22.4613 -22.4613 -14.9710 -14.9710 -14.8688 -14.8688 -14.8536 -14.8503 -14.8131 -14.8131 -14.7525 -14.7525 -14.6399 -14.6395 3.5215 3.5215 4.6749 4.6749 4.8014 4.8014 8.5795 8.5795 9.3058 9.4072 9.4072 9.4251 9.4251 9.4591 9.8061 9.8749 9.8749 9.9597 10.7300 10.7300 10.8546 10.8681 10.8681 10.9108 11.5770 11.6579 11.6579 11.7097 11.8524 11.8524 11.8898 11.9781 11.9781 12.0213 12.5333 12.5333 12.5446 12.6191 12.6191 12.6293 12.9996 13.0321 13.0321 13.0779 13.3859 13.3859 13.4807 13.4807 13.7612 13.8251 13.8251 13.8481 13.9269 13.9269 15.1660 15.2153 15.2153 15.3066 15.3449 15.3449 15.3896 15.4443 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 0.0007 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 0.0000-0.8812 ( 5296 PWs) bands (ev): -48.1546 -48.1546 -48.1408 -48.1408 -48.1408 -48.1408 -22.5217 -22.5217 -22.5161 -22.5161 -22.4657 -22.4657 -14.9770 -14.9770 -14.8785 -14.8785 -14.8716 -14.8716 -14.8229 -14.8229 -14.7613 -14.7613 -14.6372 -14.6372 4.5393 4.5393 4.5438 4.5438 4.6227 4.6227 7.7365 7.7365 8.8907 8.8907 9.4744 9.4744 9.4962 9.4962 10.4297 10.4297 10.4515 10.4515 10.6561 10.6561 10.8701 10.8701 10.9916 10.9916 11.6617 11.6617 11.7844 11.7844 11.8439 11.8439 11.9508 11.9508 12.0063 12.0063 12.5035 12.5035 12.5402 12.5402 12.5970 12.5970 13.0007 13.0007 13.0336 13.0336 13.0833 13.0833 13.2996 13.2996 13.3802 13.3802 13.3994 13.3994 13.9242 13.9242 15.0870 15.0870 15.1783 15.1783 15.3443 15.3443 15.3732 15.3732 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 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 ( 5264 PWs) bands (ev): -48.1552 -48.1552 -48.1449 -48.1449 -48.1432 -48.1432 -22.5069 -22.5068 -22.4986 -22.4985 -22.4568 -22.4568 -14.9415 -14.9388 -14.8588 -14.8520 -14.7874 -14.7869 -14.7658 -14.7644 -14.7294 -14.7174 -14.6775 -14.6705 2.5524 2.5549 4.1062 4.1326 4.6676 4.6984 7.8942 7.9280 8.3565 8.3827 9.4943 9.5367 9.7436 9.8346 10.6624 10.6636 10.7444 10.7867 10.7953 10.8241 11.0836 11.1591 11.4198 11.4934 11.8199 11.8218 11.9598 11.9712 12.0611 12.0715 12.2053 12.2177 12.3616 12.3834 12.5634 12.5746 12.5947 12.6062 12.7416 12.7477 12.7642 12.7869 13.0880 13.0988 13.2738 13.2779 13.7152 13.7268 13.9562 13.9766 14.1461 14.1691 14.3683 14.3772 14.6072 14.6364 14.6796 14.7196 14.9183 14.9254 15.5234 15.5297 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 0.0205 0.0089 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 0.2937 ( 5253 PWs) bands (ev): -48.1546 -48.1546 -48.1443 -48.1443 -48.1426 -48.1426 -22.5099 -22.5097 -22.5020 -22.5013 -22.4606 -22.4606 -14.9438 -14.9413 -14.8559 -14.8492 -14.8081 -14.8052 -14.7883 -14.7866 -14.7413 -14.7301 -14.6750 -14.6695 2.8753 2.8787 4.2857 4.3161 4.6621 4.6958 8.2043 8.2676 8.5181 8.5808 9.6646 9.7129 9.9070 9.9904 10.0895 10.1032 10.3345 10.3779 10.7279 10.7644 10.9677 11.0291 11.1960 11.2821 11.7277 11.7330 11.7778 11.8011 11.9168 11.9356 12.0270 12.0469 12.1546 12.1721 12.5129 12.5554 12.6257 12.6612 12.7052 12.7313 12.8136 12.8943 12.9405 12.9874 13.3904 13.4095 13.7454 13.7683 13.9940 14.0106 14.3030 14.3165 14.3542 14.3633 14.6488 14.6664 14.9027 14.9560 14.9947 15.0145 15.1527 15.2038 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 0.0023 0.0004 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 0.5875 ( 5265 PWs) bands (ev): -48.1534 -48.1534 -48.1432 -48.1432 -48.1414 -48.1414 -22.5162 -22.5160 -22.5085 -22.5077 -22.4684 -22.4683 -14.9526 -14.9506 -14.8609 -14.8580 -14.8448 -14.8436 -14.8244 -14.8186 -14.7614 -14.7506 -14.6692 -14.6655 3.7286 3.7335 4.5824 4.6032 4.7196 4.7407 8.5171 8.5277 8.6612 8.6830 9.2421 9.2862 9.4196 9.4375 10.0905 10.1882 10.4104 10.4694 10.6743 10.7218 10.7767 10.8392 10.9264 10.9652 11.6860 11.7249 11.7598 11.7739 11.9101 11.9231 11.9386 11.9689 12.0052 12.0203 12.3660 12.4167 12.4990 12.5439 12.7548 12.7878 12.8318 12.8788 12.9277 12.9472 13.1607 13.1827 13.3957 13.4078 13.7132 13.7355 13.8531 13.8650 14.0716 14.1001 14.9768 15.0868 15.1512 15.2648 15.2856 15.3148 15.5276 15.6429 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 0.0238 0.0047 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 0.2887-0.8812 ( 5250 PWs) bands (ev): -48.1528 -48.1528 -48.1426 -48.1426 -48.1408 -48.1408 -22.5192 -22.5192 -22.5113 -22.5112 -22.4721 -22.4721 -14.9593 -14.9576 -14.8748 -14.8738 -14.8648 -14.8646 -14.8290 -14.8205 -14.7692 -14.7580 -14.6660 -14.6628 4.5605 4.5625 4.6081 4.6119 4.6744 4.6758 7.8415 7.8475 8.2145 8.2165 9.6392 9.6580 9.7130 9.7414 10.1975 10.2158 10.4505 10.4550 10.6918 10.7180 10.8531 10.8801 10.9437 10.9680 11.7007 11.7067 11.8418 11.8531 11.9186 11.9377 11.9555 11.9755 12.0075 12.0178 12.3211 12.3355 12.3870 12.4035 12.8018 12.8163 12.8647 12.9098 12.9553 12.9739 13.0437 13.0787 13.1840 13.1879 13.2499 13.2656 13.2799 13.2881 14.0701 14.0849 15.0953 15.1691 15.2991 15.4083 15.4192 15.4599 15.5328 15.5644 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 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 ( 5270 PWs) bands (ev): -48.1524 -48.1524 -48.1478 -48.1478 -48.1432 -48.1432 -22.5061 -22.5061 -22.4872 -22.4872 -22.4686 -22.4686 -14.9150 -14.9150 -14.8307 -14.8307 -14.7903 -14.7903 -14.7621 -14.7621 -14.7526 -14.7526 -14.6977 -14.6977 3.2834 3.2834 3.4403 3.4403 4.3871 4.3871 7.6672 7.6672 8.7448 8.7448 9.1757 9.1757 10.2756 10.2756 10.6344 10.6344 10.7577 10.7577 11.0751 11.0751 11.1085 11.1085 11.5236 11.5236 11.6447 11.6447 11.9125 11.9125 12.1528 12.1528 12.2173 12.2173 12.5805 12.5805 12.6268 12.6268 12.6601 12.6601 12.8139 12.8139 12.8719 12.8719 12.9721 12.9721 13.1624 13.1624 13.7599 13.7599 13.8051 13.8051 14.1147 14.1147 14.2478 14.2478 14.3606 14.3606 14.6345 14.6345 14.9051 14.9051 16.1078 16.1078 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 0.0008 0.0008 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 0.2937 ( 5252 PWs) bands (ev): -48.1518 -48.1518 -48.1472 -48.1472 -48.1426 -48.1426 -22.5092 -22.5088 -22.4909 -22.4900 -22.4724 -22.4721 -14.9168 -14.9162 -14.8370 -14.8364 -14.8080 -14.8074 -14.7770 -14.7769 -14.7619 -14.7594 -14.7018 -14.7014 3.5479 3.5643 3.6600 3.6722 4.4729 4.4991 7.9577 7.9982 8.8828 8.8926 9.0706 9.1227 10.1715 10.1759 10.3441 10.4164 10.6271 10.6291 10.7372 10.7491 10.7990 10.8423 11.4234 11.4600 11.6463 11.6567 11.8540 11.8589 11.9563 11.9672 12.2168 12.2276 12.3385 12.3502 12.3812 12.3877 12.5960 12.6470 12.6770 12.6985 12.8614 12.8931 12.9460 13.0079 13.1036 13.1631 13.6877 13.6987 13.9158 13.9246 14.1091 14.1245 14.4763 14.4952 14.5668 14.6560 14.7230 14.7801 15.0554 15.0720 15.5553 15.5839 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 0.1372 0.0661 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 0.5875 ( 5248 PWs) bands (ev): -48.1506 -48.1506 -48.1460 -48.1460 -48.1414 -48.1414 -22.5155 -22.5150 -22.4977 -22.4968 -22.4797 -22.4794 -14.9251 -14.9247 -14.8629 -14.8611 -14.8479 -14.8478 -14.7971 -14.7966 -14.7691 -14.7674 -14.7030 -14.7025 4.1868 4.1981 4.2362 4.2479 4.6527 4.6846 8.2677 8.2794 8.5922 8.5962 8.9644 9.0437 9.5677 9.6766 9.9554 10.0185 10.6265 10.6901 10.7553 10.7863 10.8203 10.8763 11.0818 11.0916 11.7316 11.7406 11.8446 11.8468 11.8645 11.8851 12.0993 12.1286 12.1919 12.2047 12.2821 12.2827 12.3170 12.3409 12.6318 12.6741 12.8181 12.8249 12.9039 12.9343 12.9923 13.0435 13.2430 13.2705 13.7287 13.7327 13.8757 13.8817 14.1529 14.1802 15.0682 15.0888 15.2220 15.3032 15.3242 15.3270 15.5126 15.5467 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 0.0077 0.0058 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 = 0.0000-0.5774-0.8812 ( 5232 PWs) bands (ev): -48.1499 -48.1499 -48.1454 -48.1454 -48.1408 -48.1408 -22.5184 -22.5184 -22.5006 -22.5006 -22.4831 -22.4831 -14.9323 -14.9323 -14.8790 -14.8790 -14.8687 -14.8687 -14.8027 -14.8027 -14.7685 -14.7685 -14.7014 -14.7014 4.5857 4.5857 4.6417 4.6417 4.7677 4.7677 7.8543 7.8543 8.0475 8.0475 9.0964 9.0964 9.9442 9.9442 10.4225 10.4225 10.5501 10.5501 10.6111 10.6111 10.7410 10.7410 10.9361 10.9361 11.8694 11.8694 11.9039 11.9039 11.9678 11.9678 12.0470 12.0470 12.0858 12.0858 12.1455 12.1455 12.2327 12.2327 12.7193 12.7193 12.8442 12.8442 12.8999 12.8999 13.0233 13.0233 13.1029 13.1029 13.2626 13.2626 13.3061 13.3061 14.1652 14.1652 15.2318 15.2318 15.5083 15.5083 15.6696 15.6696 15.7828 15.7829 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5242 PWs) bands (ev): -48.1524 -48.1524 -48.1478 -48.1478 -48.1432 -48.1432 -22.5058 -22.5058 -22.4873 -22.4873 -22.4684 -22.4684 -14.9113 -14.9113 -14.8407 -14.8407 -14.7889 -14.7889 -14.7670 -14.7670 -14.7332 -14.7332 -14.7066 -14.7066 3.1084 3.1084 3.8979 3.8979 4.0561 4.0561 8.0396 8.0396 8.4064 8.4064 9.0501 9.0501 10.3824 10.3824 10.6573 10.6573 10.7756 10.7756 11.0672 11.0672 11.1518 11.1518 11.5602 11.5602 11.6098 11.6098 11.9754 11.9754 12.0849 12.0849 12.3010 12.3010 12.3966 12.3966 12.4398 12.4398 12.7203 12.7203 12.8774 12.8774 12.9311 12.9311 13.1100 13.1100 13.3646 13.3646 13.4331 13.4331 13.8789 13.8789 14.0828 14.0828 14.3065 14.3065 14.3784 14.3784 14.5582 14.5582 14.8054 14.8054 16.0853 16.0853 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 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 0.2937 ( 5242 PWs) bands (ev): -48.1518 -48.1518 -48.1472 -48.1472 -48.1426 -48.1426 -22.5089 -22.5087 -22.4910 -22.4904 -22.4722 -22.4720 -14.9131 -14.9128 -14.8467 -14.8450 -14.8074 -14.8060 -14.7833 -14.7812 -14.7437 -14.7432 -14.7090 -14.7086 3.3809 3.3887 4.0911 4.0938 4.1967 4.2066 8.2800 8.2922 8.4980 8.5075 9.1269 9.1418 10.2229 10.2327 10.4450 10.4537 10.5440 10.5583 10.7472 10.7851 11.0357 11.0428 11.1350 11.1696 11.6825 11.6946 11.8922 11.9191 12.0284 12.0332 12.1263 12.1337 12.1440 12.1450 12.4132 12.4330 12.6319 12.6383 12.7755 12.8065 12.8428 12.8621 13.0326 13.0453 13.1607 13.2112 13.6323 13.6373 14.1235 14.1236 14.1482 14.1622 14.3966 14.3992 14.5478 14.5553 14.7385 14.7576 14.8878 14.8949 15.4530 15.4936 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 0.9028 0.8659 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 0.5875 ( 5256 PWs) bands (ev): -48.1506 -48.1506 -48.1460 -48.1460 -48.1414 -48.1414 -22.5154 -22.5152 -22.4977 -22.4972 -22.4795 -22.4794 -14.9223 -14.9222 -14.8680 -14.8660 -14.8477 -14.8468 -14.8043 -14.8026 -14.7556 -14.7554 -14.7075 -14.7072 4.0715 4.0844 4.4655 4.4691 4.5575 4.5583 8.2940 8.3127 8.6375 8.6507 8.7466 8.7471 9.8890 9.9156 10.2388 10.2424 10.3633 10.3791 10.6914 10.7323 10.8741 10.8779 10.9727 11.0182 11.7150 11.7334 11.8814 11.9346 11.9602 11.9637 12.0311 12.0313 12.0682 12.0728 12.3079 12.3162 12.3486 12.3845 12.6606 12.6900 12.7763 12.7861 12.9398 12.9460 13.0070 13.0526 13.2879 13.2915 13.7446 13.7508 13.8235 13.8256 14.2153 14.2295 15.0836 15.1284 15.2267 15.3049 15.3451 15.4039 15.4242 15.4853 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 0.0024 0.0015 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 0.4330-0.8812 ( 5254 PWs) bands (ev): -48.1499 -48.1499 -48.1454 -48.1454 -48.1408 -48.1408 -22.5186 -22.5186 -22.5008 -22.5008 -22.4830 -22.4830 -14.9302 -14.9302 -14.8821 -14.8821 -14.8685 -14.8685 -14.8093 -14.8093 -14.7578 -14.7578 -14.7051 -14.7051 4.5943 4.5943 4.6353 4.6353 4.7628 4.7628 7.8570 7.8570 8.1169 8.1169 8.9574 8.9574 9.9768 9.9768 10.3839 10.3839 10.5369 10.5369 10.6549 10.6549 10.8446 10.8446 10.9216 10.9216 11.8033 11.8033 11.9553 11.9553 11.9814 11.9814 12.0291 12.0291 12.0725 12.0725 12.1505 12.1505 12.2238 12.2238 12.6877 12.6877 12.8322 12.8322 12.9078 12.9078 13.0377 13.0377 13.1033 13.1033 13.2662 13.2662 13.2979 13.2979 14.1738 14.1738 15.3282 15.3282 15.5460 15.5460 15.6584 15.6584 15.7655 15.7655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.6626 ev ! total energy = -594.92344992 Ry Harris-Foulkes estimate = -594.92344992 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.36825717 Ry hartree contribution = 75.93340559 Ry xc contribution = -237.52267923 Ry ewald contribution = -386.96572909 Ry smearing contrib. (-TS) = -0.00019002 Ry convergence has been achieved in 13 iterations Writing output data file HfFeGe.save init_run : 7.26s CPU 28.55s WALL ( 1 calls) electrons : 171.37s CPU 175.13s WALL ( 1 calls) Called by init_run: wfcinit : 4.39s CPU 6.51s WALL ( 1 calls) potinit : 0.56s CPU 2.70s WALL ( 1 calls) Called by electrons: c_bands : 143.27s CPU 144.37s WALL ( 14 calls) sum_band : 21.13s CPU 21.89s WALL ( 14 calls) v_of_rho : 0.33s CPU 1.25s WALL ( 14 calls) v_h : 0.03s CPU 0.16s WALL ( 14 calls) v_xc : 0.30s CPU 0.67s WALL ( 14 calls) newd : 5.91s CPU 6.55s WALL ( 14 calls) mix_rho : 0.81s CPU 1.63s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.28s WALL ( 464 calls) cegterg : 138.13s CPU 138.97s WALL ( 224 calls) Called by sum_band: sum_band:bec : 3.06s CPU 3.10s WALL ( 224 calls) addusdens : 1.96s CPU 1.96s WALL ( 14 calls) Called by *egterg: h_psi : 67.73s CPU 69.23s WALL ( 882 calls) s_psi : 10.81s CPU 10.93s WALL ( 882 calls) g_psi : 0.11s CPU 0.12s WALL ( 642 calls) cdiaghg : 39.73s CPU 40.54s WALL ( 850 calls) cegterg:over : 9.97s CPU 9.83s WALL ( 642 calls) cegterg:upda : 2.46s CPU 2.60s WALL ( 642 calls) cegterg:last : 1.31s CPU 1.36s WALL ( 224 calls) Called by h_psi: h_psi:vloc : 48.08s CPU 48.64s WALL ( 882 calls) h_psi:vnl : 19.57s CPU 20.45s WALL ( 882 calls) add_vuspsi : 8.12s CPU 8.43s WALL ( 882 calls) General routines calbec : 15.91s CPU 16.47s WALL ( 1106 calls) fft : 1.04s CPU 2.20s WALL ( 428 calls) ffts : 0.12s CPU 0.20s WALL ( 112 calls) fftw : 55.20s CPU 55.84s WALL ( 242292 calls) interpolate : 0.29s CPU 0.58s WALL ( 112 calls) Parallel routines fft_scatter : 33.97s CPU 33.92s WALL ( 242832 calls) PWSCF : 3m 6.94s CPU 4m13.91s WALL This run was terminated on: 6:19:42 16Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=