Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:11:14 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 55 16 2276 1189 184 Max 87 56 17 2279 1204 186 Sum 3067 1993 583 81995 43149 6671 bravais-lattice index = 14 lattice parameter (alat) = 13.1300 a.u. unit-cell volume = 1172.7003 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.130005 celldm(2)= 1.000000 celldm(3)= 0.598221 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 0.598221 ) 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 1.671623 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Ni 10.00 58.69340 Ni( 1.00) Al 3.00 26.98150 Al( 1.00) Y 11.00 88.90590 Y( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.2786038), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5572076), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8358114), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2786038), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5572076), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8358114), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2786038), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5572076), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8358114), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2786038), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5572076), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8358114), 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: 81995 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 43149 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 304, 72) NL pseudopotentials 0.62 Mb ( 152, 266) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2279) G-vector shells 0.01 Mb ( 1059) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 304, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.58 Mb ( 266, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 59.97935, renormalised to 60.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 11.2 secs total energy = -389.44037689 Ry Harris-Foulkes estimate = -390.41671549 Ry estimated scf accuracy < 1.15105752 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 7.9 total cpu time spent up to now is 18.7 secs total energy = -387.22550168 Ry Harris-Foulkes estimate = -397.16561291 Ry estimated scf accuracy < 67.76439152 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 4.8 total cpu time spent up to now is 25.5 secs total energy = -390.27370249 Ry Harris-Foulkes estimate = -390.31944355 Ry estimated scf accuracy < 0.23453264 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.6 secs total energy = -390.27185857 Ry Harris-Foulkes estimate = -390.29128902 Ry estimated scf accuracy < 0.12508736 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 1.5 total cpu time spent up to now is 33.7 secs total energy = -390.27797767 Ry Harris-Foulkes estimate = -390.28034823 Ry estimated scf accuracy < 0.00576247 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-06, avg # of iterations = 4.9 total cpu time spent up to now is 40.0 secs total energy = -390.28054958 Ry Harris-Foulkes estimate = -390.28089532 Ry estimated scf accuracy < 0.00219177 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-06, avg # of iterations = 1.9 total cpu time spent up to now is 44.2 secs total energy = -390.28071218 Ry Harris-Foulkes estimate = -390.28075240 Ry estimated scf accuracy < 0.00012850 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 3.1 total cpu time spent up to now is 49.2 secs total energy = -390.28074941 Ry Harris-Foulkes estimate = -390.28075682 Ry estimated scf accuracy < 0.00004368 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 53.6 secs total energy = -390.28075247 Ry Harris-Foulkes estimate = -390.28075283 Ry estimated scf accuracy < 0.00000076 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 4.3 total cpu time spent up to now is 59.4 secs total energy = -390.28075277 Ry Harris-Foulkes estimate = -390.28075305 Ry estimated scf accuracy < 0.00000195 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.2 total cpu time spent up to now is 63.7 secs total energy = -390.28075291 Ry Harris-Foulkes estimate = -390.28075292 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-11, avg # of iterations = 3.8 total cpu time spent up to now is 68.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5411 PWs) bands (ev): -31.9960 -31.9960 -31.9682 -31.9682 -31.9682 -31.9682 -13.0743 -13.0743 -13.0595 -13.0595 -12.9664 -12.9664 -11.7324 -11.7324 -11.6902 -11.6902 -11.6065 -11.6065 -11.5593 -11.5593 -11.5592 -11.5592 -11.4687 -11.4687 0.0981 0.0981 2.2931 2.2931 3.2738 3.2738 5.1013 5.1013 5.1175 5.1175 5.9675 5.9675 6.0004 6.0004 7.7001 7.7001 7.9301 7.9301 7.9601 7.9601 8.3201 8.3201 8.4278 8.4278 8.4602 8.4602 9.4554 9.4554 9.4935 9.4935 9.9543 9.9543 10.0008 10.0008 10.3813 10.3813 10.9994 10.9994 11.0004 11.0004 11.6580 11.6580 11.6911 11.6911 11.6988 11.6988 12.7525 12.7525 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 0.8729 0.8729 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 0.2786 ( 5392 PWs) bands (ev): -31.9949 -31.9949 -31.9673 -31.9673 -31.9673 -31.9673 -13.0771 -13.0771 -13.0636 -13.0626 -12.9753 -12.9753 -11.7328 -11.7328 -11.6885 -11.6885 -11.6225 -11.6213 -11.5776 -11.5776 -11.5695 -11.5695 -11.4673 -11.4671 0.3339 0.3339 2.1875 2.1875 3.4442 3.4442 5.0908 5.0969 5.1020 5.1020 6.1855 6.1855 6.2206 6.2274 7.2310 7.2310 7.9446 7.9659 7.9659 8.0476 8.2716 8.3433 8.3433 8.4034 8.4302 8.4302 8.4472 8.4472 9.3065 9.3065 9.7625 9.7625 9.7816 9.7941 10.8534 10.8534 11.0200 11.0367 11.0423 11.0423 11.7847 11.7877 11.7877 11.8109 12.0518 12.0518 12.6147 12.6147 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 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 0.5572 ( 5416 PWs) bands (ev): -31.9929 -31.9929 -31.9654 -31.9654 -31.9654 -31.9654 -13.0832 -13.0832 -13.0714 -13.0703 -12.9938 -12.9938 -11.7367 -11.7367 -11.6895 -11.6895 -11.6529 -11.6516 -11.6068 -11.6068 -11.5869 -11.5869 -11.4637 -11.4635 0.9030 0.9030 1.9853 1.9853 3.8922 3.8922 5.0152 5.0152 5.0307 5.0309 5.8049 5.8049 6.7564 6.7564 6.7839 6.8094 7.8670 7.8670 7.9766 7.9845 8.0715 8.0715 8.2944 8.2944 8.4330 8.4577 8.4577 8.4708 8.4708 8.5152 9.5189 9.5510 9.5805 9.5805 11.1172 11.1172 11.1528 11.1581 11.7111 11.7573 11.7573 11.7654 11.9893 11.9893 12.0632 12.0632 12.0727 12.0810 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 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 0.0000-0.8358 ( 5416 PWs) bands (ev): -31.9918 -31.9918 -31.9645 -31.9645 -31.9645 -31.9645 -13.0866 -13.0866 -13.0749 -13.0749 -13.0035 -13.0035 -11.7403 -11.7403 -11.6938 -11.6938 -11.6671 -11.6671 -11.6167 -11.6167 -11.5934 -11.5934 -11.4616 -11.4616 1.2741 1.2741 1.8884 1.8884 4.3000 4.3000 4.9499 4.9499 4.9688 4.9688 4.9862 4.9862 7.1427 7.1427 7.1968 7.1968 7.2963 7.2963 7.8132 7.8132 7.9183 7.9183 8.3337 8.3337 8.4733 8.4733 8.6589 8.6589 8.7247 8.7247 9.4708 9.4708 9.5595 9.5595 11.0029 11.0029 11.0786 11.0786 11.3786 11.3786 11.3992 11.3992 12.1514 12.1514 12.1738 12.1738 12.5392 12.5392 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 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 ( 5385 PWs) bands (ev): -31.9923 -31.9923 -31.9717 -31.9717 -31.9683 -31.9683 -13.0686 -13.0673 -13.0518 -13.0502 -12.9789 -12.9786 -11.7238 -11.7192 -11.6789 -11.6696 -11.6006 -11.5999 -11.5836 -11.5832 -11.5545 -11.5441 -11.4964 -11.4904 0.3428 0.3432 1.9244 1.9283 2.9162 2.9244 4.6998 4.7122 5.3104 5.3123 6.7740 6.8104 7.0682 7.0992 7.6402 7.6404 7.9167 7.9204 7.9830 7.9881 8.3697 8.3846 8.4814 8.4962 8.5778 8.5793 8.6442 8.6606 9.3092 9.3136 9.6436 9.6499 9.6932 9.7056 9.8290 9.8316 10.8531 10.8589 11.2379 11.2452 11.3115 11.3115 12.0079 12.0102 12.4073 12.4414 12.7323 12.7512 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 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 0.2786 ( 5400 PWs) bands (ev): -31.9913 -31.9913 -31.9708 -31.9708 -31.9674 -31.9674 -13.0717 -13.0705 -13.0559 -13.0541 -12.9870 -12.9867 -11.7251 -11.7204 -11.6773 -11.6677 -11.6156 -11.6150 -11.6001 -11.5985 -11.5666 -11.5551 -11.4952 -11.4899 0.5555 0.5562 1.9047 1.9069 3.0561 3.0618 4.8134 4.8302 5.3849 5.3948 6.8209 6.8547 7.0745 7.0995 7.3726 7.3751 7.9024 7.9375 7.9959 8.0294 8.1728 8.2024 8.3537 8.4138 8.4404 8.4728 8.4895 8.5317 8.6773 8.7054 9.1621 9.1777 9.5926 9.6225 10.5005 10.5057 10.7907 10.8039 11.1774 11.1912 11.5981 11.6155 11.8151 11.8273 12.3297 12.3394 12.7021 12.7148 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 0.0011 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 k = 0.0000 0.2887 0.5572 ( 5406 PWs) bands (ev): -31.9893 -31.9893 -31.9689 -31.9689 -31.9655 -31.9655 -13.0785 -13.0773 -13.0644 -13.0626 -13.0038 -13.0035 -11.7308 -11.7265 -11.6788 -11.6712 -11.6460 -11.6452 -11.6276 -11.6222 -11.5846 -11.5712 -11.4915 -11.4872 1.0547 1.0554 1.8411 1.8419 3.4089 3.4101 5.0383 5.0526 5.5420 5.5578 6.0949 6.0985 6.9994 7.0261 7.1654 7.1878 7.7003 7.7170 8.0061 8.0176 8.0485 8.0940 8.1382 8.1783 8.2044 8.2709 8.4618 8.5324 8.5372 8.5714 9.0233 9.0517 9.3438 9.3986 10.4051 10.4097 10.6699 10.6868 11.5231 11.5494 11.6309 11.6491 12.1658 12.1753 12.2359 12.2745 12.4875 12.5244 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 0.5449 0.4600 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 0.2887-0.8358 ( 5394 PWs) bands (ev): -31.9883 -31.9883 -31.9679 -31.9679 -31.9646 -31.9646 -13.0821 -13.0810 -13.0687 -13.0673 -13.0125 -13.0123 -11.7354 -11.7315 -11.6842 -11.6790 -11.6615 -11.6608 -11.6355 -11.6269 -11.5909 -11.5766 -11.4893 -11.4855 1.3636 1.3636 1.8004 1.8004 3.6688 3.6698 5.1361 5.1465 5.2778 5.2780 5.7985 5.8141 7.0713 7.0722 7.2523 7.2592 7.4748 7.4775 7.7962 7.8478 7.8605 7.9426 8.1622 8.2159 8.3200 8.3253 8.4295 8.4541 8.5827 8.6017 9.1416 9.1460 9.2280 9.2402 10.3905 10.3963 10.7484 10.7770 11.4097 11.4458 11.7107 11.7658 11.9059 11.9263 12.2800 12.3268 12.4953 12.5589 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 0.7775 0.6953 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 ( 5390 PWs) bands (ev): -31.9865 -31.9865 -31.9775 -31.9775 -31.9685 -31.9685 -13.0646 -13.0646 -13.0304 -13.0304 -13.0003 -13.0003 -11.7109 -11.7109 -11.6440 -11.6440 -11.6144 -11.6144 -11.5781 -11.5781 -11.5623 -11.5623 -11.5181 -11.5181 0.8397 0.8397 1.2938 1.2938 2.6564 2.6564 4.4698 4.4698 6.1646 6.1646 6.7839 6.7839 7.7374 7.7374 7.8994 7.8994 7.9937 7.9937 8.0523 8.0523 8.2115 8.2115 8.6272 8.6272 8.7503 8.7503 8.7985 8.7985 9.1050 9.1050 9.1516 9.1516 9.2868 9.2868 9.5995 9.5995 9.9606 9.9606 10.8586 10.8586 12.0316 12.0316 12.3395 12.3395 12.6871 12.6871 12.8011 12.8012 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 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 0.2786 ( 5374 PWs) bands (ev): -31.9855 -31.9855 -31.9765 -31.9765 -31.9675 -31.9675 -13.0682 -13.0678 -13.0361 -13.0347 -13.0074 -13.0066 -11.7122 -11.7106 -11.6495 -11.6463 -11.6272 -11.6269 -11.5925 -11.5897 -11.5708 -11.5692 -11.5221 -11.5206 0.9942 0.9972 1.3967 1.3981 2.7592 2.7661 4.6134 4.6318 6.2716 6.2759 6.8593 6.8599 7.5433 7.5702 7.5995 7.6709 7.7655 7.7732 7.9014 7.9361 8.1422 8.1751 8.4017 8.4077 8.4551 8.4932 8.6989 8.7315 8.7485 8.7541 9.0464 9.0555 9.0886 9.1002 9.8129 9.8245 10.6198 10.6586 11.2793 11.2935 11.4026 11.4043 11.6703 11.6802 12.3304 12.3309 12.6809 12.6843 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 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 0.5572 ( 5390 PWs) bands (ev): -31.9835 -31.9835 -31.9746 -31.9746 -31.9656 -31.9656 -13.0754 -13.0750 -13.0467 -13.0453 -13.0214 -13.0206 -11.7173 -11.7155 -11.6664 -11.6620 -11.6561 -11.6557 -11.6110 -11.6077 -11.5787 -11.5777 -11.5236 -11.5224 1.3333 1.3368 1.5793 1.5818 3.0656 3.0693 5.0066 5.0221 6.4721 6.4740 6.5213 6.5283 6.9246 6.9652 7.0806 7.0949 7.4552 7.4728 7.7495 7.8231 8.0619 8.0672 8.1784 8.2497 8.3154 8.3236 8.4673 8.5117 8.5422 8.5496 8.9206 8.9320 9.1013 9.1048 10.0827 10.1078 10.6609 10.6986 11.1227 11.1260 11.3321 11.3579 11.6359 11.6479 12.2861 12.2907 12.5067 12.5170 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 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 = 0.0000-0.5774-0.8358 ( 5384 PWs) bands (ev): -31.9825 -31.9825 -31.9736 -31.9736 -31.9647 -31.9647 -13.0791 -13.0791 -13.0516 -13.0516 -13.0283 -13.0283 -11.7211 -11.7211 -11.6761 -11.6761 -11.6709 -11.6709 -11.6145 -11.6145 -11.5794 -11.5794 -11.5223 -11.5223 1.5229 1.5229 1.6536 1.6536 3.3168 3.3168 5.2861 5.2861 5.9089 5.9089 6.4371 6.4371 6.7293 6.7293 7.3150 7.3150 7.4751 7.4751 7.6505 7.6505 7.9174 7.9174 8.1397 8.1397 8.2080 8.2080 8.3166 8.3166 8.4133 8.4133 8.9301 8.9301 8.9810 8.9810 10.3552 10.3552 10.3806 10.3806 11.1907 11.1907 11.7115 11.7115 11.7974 11.7974 11.9011 11.9011 12.7837 12.7837 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 0.9790 0.9790 0.8787 0.8787 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 ( 5384 PWs) bands (ev): -31.9865 -31.9865 -31.9774 -31.9774 -31.9685 -31.9685 -13.0633 -13.0633 -13.0324 -13.0324 -12.9995 -12.9995 -11.7076 -11.7076 -11.6532 -11.6532 -11.6125 -11.6125 -11.5799 -11.5799 -11.5496 -11.5496 -11.5250 -11.5250 0.7770 0.7770 1.4621 1.4621 2.4197 2.4197 5.1748 5.1748 5.3792 5.3792 6.7811 6.7811 7.8571 7.8571 7.9094 7.9094 7.9571 7.9571 8.0284 8.0284 8.1956 8.1956 8.6086 8.6086 8.7404 8.7404 8.7945 8.7945 9.0989 9.0989 9.3042 9.3042 9.5315 9.5315 9.8125 9.8125 10.1015 10.1015 10.4252 10.4252 11.9076 11.9076 12.3823 12.3823 12.6778 12.6778 12.7299 12.7299 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 0.2147 0.2147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2786 ( 5376 PWs) bands (ev): -31.9855 -31.9855 -31.9764 -31.9764 -31.9676 -31.9676 -13.0669 -13.0667 -13.0378 -13.0369 -13.0064 -13.0061 -11.7091 -11.7072 -11.6575 -11.6564 -11.6259 -11.6245 -11.5932 -11.5924 -11.5591 -11.5588 -11.5271 -11.5264 0.9409 0.9426 1.5243 1.5263 2.5858 2.5864 5.2215 5.2282 5.5118 5.5155 6.8775 6.8886 7.6442 7.6474 7.6915 7.7098 7.7512 7.7796 8.0579 8.0676 8.1151 8.1233 8.4081 8.4365 8.4664 8.4665 8.5849 8.6326 8.6785 8.7026 8.9565 9.0120 9.4671 9.4781 10.1630 10.1805 10.2386 10.2565 10.7827 10.7838 11.9028 11.9068 12.1445 12.1540 12.1592 12.1592 12.3910 12.3938 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 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 0.5572 ( 5383 PWs) bands (ev): -31.9835 -31.9835 -31.9745 -31.9745 -31.9657 -31.9657 -13.0743 -13.0741 -13.0481 -13.0472 -13.0205 -13.0202 -11.7148 -11.7126 -11.6718 -11.6703 -11.6546 -11.6537 -11.6127 -11.6111 -11.5700 -11.5699 -11.5267 -11.5261 1.3016 1.3037 1.6344 1.6364 2.9963 2.9966 5.3996 5.4084 5.8279 5.8301 6.4805 6.4894 7.0373 7.0503 7.4070 7.4178 7.4430 7.4551 7.7869 7.7999 7.9198 7.9519 8.2010 8.2525 8.3418 8.3455 8.4800 8.4921 8.5441 8.5542 8.8870 8.8916 9.1612 9.1729 10.3487 10.3680 10.4585 10.4702 11.1421 11.1472 11.5531 11.5594 11.7506 11.7589 12.1147 12.1289 12.1732 12.1734 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 0.9869 0.9481 0.0231 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.8358 ( 5412 PWs) bands (ev): -31.9826 -31.9826 -31.9735 -31.9735 -31.9648 -31.9648 -13.0782 -13.0782 -13.0531 -13.0531 -13.0277 -13.0277 -11.7189 -11.7189 -11.6812 -11.6812 -11.6695 -11.6695 -11.6175 -11.6175 -11.5723 -11.5723 -11.5250 -11.5250 1.5030 1.5030 1.6811 1.6811 3.2806 3.2806 5.5621 5.5621 5.8131 5.8131 6.1905 6.1905 6.7679 6.7679 7.2123 7.2123 7.3223 7.3223 7.8982 7.8982 7.9457 7.9457 8.0960 8.0960 8.1777 8.1777 8.3627 8.3627 8.4530 8.4530 8.9513 8.9513 9.0920 9.0920 10.2890 10.2890 10.5970 10.5970 11.0987 11.0987 11.6239 11.6239 11.7899 11.7899 12.0861 12.0861 12.1043 12.1043 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 0.9998 0.9998 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 10.4075 ev ! total energy = -390.28075291 Ry Harris-Foulkes estimate = -390.28075292 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -89.14814193 Ry hartree contribution = 77.90569950 Ry xc contribution = -116.87329213 Ry ewald contribution = -262.16461502 Ry smearing contrib. (-TS) = -0.00040333 Ry convergence has been achieved in 12 iterations Writing output data file Y3Al3NiGe2.save init_run : 6.38s CPU 3.39s WALL ( 1 calls) electrons : 113.68s CPU 62.18s WALL ( 1 calls) Called by init_run: wfcinit : 4.66s CPU 2.42s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 88.91s CPU 48.94s WALL ( 12 calls) sum_band : 18.47s CPU 9.95s WALL ( 12 calls) v_of_rho : 0.23s CPU 0.11s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.21s CPU 0.11s WALL ( 13 calls) newd : 6.16s CPU 3.22s WALL ( 13 calls) mix_rho : 0.14s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.20s WALL ( 400 calls) cegterg : 84.31s CPU 46.61s WALL ( 192 calls) Called by sum_band: sum_band:bec : 5.08s CPU 2.58s WALL ( 192 calls) addusdens : 2.21s CPU 1.33s WALL ( 12 calls) Called by *egterg: h_psi : 52.99s CPU 28.91s WALL ( 858 calls) s_psi : 6.30s CPU 3.28s WALL ( 858 calls) g_psi : 0.09s CPU 0.04s WALL ( 650 calls) cdiaghg : 20.60s CPU 11.89s WALL ( 842 calls) cegterg:over : 3.25s CPU 1.71s WALL ( 650 calls) cegterg:upda : 2.47s CPU 1.35s WALL ( 650 calls) cegterg:last : 0.62s CPU 0.40s WALL ( 192 calls) cdiaghg:chol : 1.14s CPU 0.68s WALL ( 842 calls) cdiaghg:inve : 0.76s CPU 0.44s WALL ( 842 calls) cdiaghg:para : 1.30s CPU 0.79s WALL ( 1684 calls) Called by h_psi: h_psi:vloc : 39.99s CPU 22.15s WALL ( 858 calls) h_psi:vnl : 12.86s CPU 6.68s WALL ( 858 calls) add_vuspsi : 7.90s CPU 4.07s WALL ( 858 calls) General routines calbec : 6.78s CPU 3.53s WALL ( 1050 calls) fft : 0.36s CPU 0.20s WALL ( 387 calls) ffts : 0.09s CPU 0.04s WALL ( 100 calls) fftw : 44.80s CPU 24.85s WALL ( 179616 calls) interpolate : 0.17s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 21.06s CPU 11.53s WALL ( 180103 calls) PWSCF : 2m 4.52s CPU 1m10.78s WALL This run was terminated on: 5:12:24 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=