Program PWSCF v.5.3.0 (svn rev. 11974) starts on 29Nov2016 at 20:27:24 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 146 42 12 7046 1119 168 Max 147 43 13 7049 1135 171 Sum 9391 2749 769 451037 72063 10797 bravais-lattice index = 14 lattice parameter (alat) = 14.6095 a.u. unit-cell volume = 1653.9351 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 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)= 14.609472 celldm(2)= 1.000000 celldm(3)= 0.612469 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 0.612469 ) 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 1.632735 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /home/autes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Cd 12.00 112.41100 Cd( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ca 10.00 40.07800 Ca( 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 0.2721225), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5442450), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8163675), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2721225), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5442450), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8163675), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2721225), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5442450), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8163675), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2721225), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5442450), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8163675), 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: 451037 G-vectors FFT dimensions: ( 120, 120, 72) Smooth grid: 72063 G-vectors FFT dimensions: ( 64, 64, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 280, 130) NL pseudopotentials 0.65 Mb ( 140, 306) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 7049) G-vector shells 0.03 Mb ( 3317) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.22 Mb ( 280, 520) Each subspace H/S matrix 4.13 Mb ( 520, 520) Each matrix 1.21 Mb ( 306, 2, 130) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 107.97075, renormalised to 108.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 101.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 8.4 total cpu time spent up to now is 84.1 secs total energy = -931.57640234 Ry Harris-Foulkes estimate = -931.65888143 Ry estimated scf accuracy < 0.12543535 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 4.0 total cpu time spent up to now is 109.7 secs total energy = -931.60609912 Ry Harris-Foulkes estimate = -931.65025512 Ry estimated scf accuracy < 0.07870498 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-05, avg # of iterations = 3.0 total cpu time spent up to now is 132.4 secs total energy = -931.62483655 Ry Harris-Foulkes estimate = -931.62567285 Ry estimated scf accuracy < 0.00258407 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.39E-06, avg # of iterations = 12.2 total cpu time spent up to now is 179.0 secs total energy = -931.62552993 Ry Harris-Foulkes estimate = -931.62655307 Ry estimated scf accuracy < 0.00210101 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 3.2 total cpu time spent up to now is 198.1 secs total energy = -931.62595555 Ry Harris-Foulkes estimate = -931.62605039 Ry estimated scf accuracy < 0.00020184 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.9 total cpu time spent up to now is 222.5 secs total energy = -931.62601873 Ry Harris-Foulkes estimate = -931.62602070 Ry estimated scf accuracy < 0.00000773 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 4.2 total cpu time spent up to now is 248.9 secs total energy = -931.62602256 Ry Harris-Foulkes estimate = -931.62602322 Ry estimated scf accuracy < 0.00000142 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.8 total cpu time spent up to now is 263.3 secs total energy = -931.62602263 Ry Harris-Foulkes estimate = -931.62602273 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.9 total cpu time spent up to now is 290.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9019 PWs) bands (ev): -31.5929 -31.5929 -31.5881 -31.5881 -31.5881 -31.5881 -12.8727 -12.8727 -12.8723 -12.8723 -12.8505 -12.8505 -12.5153 -12.5153 -12.5056 -12.5056 -12.4994 -12.4994 -12.4870 -12.4870 -12.4586 -12.4586 -12.4443 -12.4443 -8.0849 -8.0849 -8.0450 -8.0450 -7.8595 -7.8595 -7.8490 -7.8490 -7.7932 -7.7932 -7.7828 -7.7828 -5.5561 -5.5561 -5.5340 -5.5340 -5.4915 -5.4915 -5.3441 -5.3441 -5.3234 -5.3234 -5.2699 -5.2699 -5.2598 -5.2598 -5.2494 -5.2494 -5.2332 -5.2332 0.0644 0.0644 0.3411 0.3411 0.4991 0.4991 0.5885 0.5885 0.5954 0.5954 0.6702 0.6702 0.6805 0.6805 0.9068 0.9068 1.1352 1.1352 1.2057 1.2057 1.2846 1.2846 1.3247 1.3247 1.3264 1.3264 1.3728 1.3728 1.3935 1.3935 1.4490 1.4490 2.0667 2.0667 2.6302 2.6302 5.4081 5.4081 5.7290 5.7290 6.5800 6.5800 7.0268 7.0268 8.6534 8.6534 8.9094 8.9094 9.4206 9.4206 9.5324 9.5324 10.6917 10.6917 10.6942 10.6942 10.9898 10.9898 11.4024 11.4024 11.4344 11.4344 11.6295 11.6295 11.6947 11.6947 11.8777 11.8777 13.0464 13.0464 13.1151 13.1151 13.3322 13.3322 13.3330 13.3330 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2721 ( 8983 PWs) bands (ev): -31.5928 -31.5928 -31.5880 -31.5880 -31.5880 -31.5880 -12.8735 -12.8731 -12.8723 -12.8723 -12.8518 -12.8518 -12.5163 -12.5163 -12.5046 -12.5046 -12.5007 -12.5003 -12.4882 -12.4882 -12.4606 -12.4606 -12.4450 -12.4447 -8.0837 -8.0837 -8.0453 -8.0447 -7.8590 -7.8582 -7.8505 -7.8488 -7.7908 -7.7908 -7.7839 -7.7839 -5.5519 -5.5519 -5.5355 -5.5345 -5.4910 -5.4910 -5.3434 -5.3434 -5.3233 -5.3233 -5.2690 -5.2673 -5.2639 -5.2626 -5.2456 -5.2456 -5.2322 -5.2322 0.1123 0.1123 0.3584 0.3584 0.4637 0.4637 0.5838 0.5960 0.6597 0.6670 0.6670 0.6934 0.7012 0.7012 0.9211 0.9211 1.1177 1.1177 1.2269 1.2269 1.2810 1.2810 1.3200 1.3246 1.3456 1.3456 1.3758 1.3843 1.3985 1.3985 1.4461 1.4566 2.1377 2.1377 2.6406 2.6406 5.5213 5.5213 5.8506 5.8562 6.7133 6.7133 7.1048 7.1048 7.2217 7.2369 8.5530 8.5530 9.2302 9.2302 9.3882 9.3882 10.0624 10.0629 10.7357 10.7357 11.2370 11.2370 11.4198 11.4305 11.5845 11.5845 11.7864 11.7864 11.8280 11.8631 12.7608 12.7608 12.9123 12.9229 12.9745 12.9745 13.2845 13.2845 13.5509 13.5509 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5198 0.5109 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 0.5442 ( 8990 PWs) bands (ev): -31.5926 -31.5926 -31.5879 -31.5879 -31.5878 -31.5878 -12.8748 -12.8745 -12.8724 -12.8724 -12.8544 -12.8544 -12.5186 -12.5186 -12.5031 -12.5028 -12.5028 -12.5027 -12.4904 -12.4904 -12.4646 -12.4646 -12.4460 -12.4456 -8.0813 -8.0813 -8.0453 -8.0446 -7.8577 -7.8572 -7.8514 -7.8493 -7.7872 -7.7872 -7.7848 -7.7848 -5.5436 -5.5436 -5.5376 -5.5365 -5.4900 -5.4900 -5.3422 -5.3422 -5.3229 -5.3229 -5.2713 -5.2698 -5.2649 -5.2635 -5.2381 -5.2381 -5.2298 -5.2298 0.1460 0.1460 0.4201 0.4201 0.4431 0.4431 0.5843 0.5973 0.6512 0.6682 0.6682 0.6844 0.9026 0.9026 0.9539 0.9539 1.0954 1.0954 1.2375 1.2375 1.2611 1.2611 1.3170 1.3191 1.3888 1.3957 1.4084 1.4084 1.4501 1.4633 1.4961 1.4961 2.2551 2.2551 2.6615 2.6615 5.5694 5.5694 5.8814 5.8814 6.1771 6.1857 7.1911 7.1911 7.4509 7.4509 7.7180 7.7589 8.5045 8.5045 8.7756 8.7756 8.9904 9.0259 11.0302 11.0302 11.2895 11.3035 11.4622 11.4622 11.5959 11.5959 11.9435 11.9464 12.3659 12.3659 12.4903 12.5156 12.5381 12.5381 13.1726 13.1726 13.2579 13.2579 13.3294 13.3397 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 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 0.0000 0.0000 k = 0.0000 0.0000-0.8164 ( 8972 PWs) bands (ev): -31.5925 -31.5925 -31.5878 -31.5878 -31.5878 -31.5878 -12.8754 -12.8754 -12.8725 -12.8725 -12.8557 -12.8557 -12.5197 -12.5197 -12.5042 -12.5042 -12.5019 -12.5019 -12.4915 -12.4915 -12.4664 -12.4664 -12.4462 -12.4462 -8.0802 -8.0802 -8.0449 -8.0449 -7.8573 -7.8573 -7.8502 -7.8502 -7.7878 -7.7878 -7.7829 -7.7829 -5.5394 -5.5394 -5.5381 -5.5381 -5.4895 -5.4895 -5.3417 -5.3417 -5.3226 -5.3226 -5.2740 -5.2740 -5.2624 -5.2624 -5.2348 -5.2348 -5.2283 -5.2283 0.1449 0.1449 0.4308 0.4308 0.4587 0.4587 0.5900 0.5900 0.6638 0.6638 0.6680 0.6680 0.9600 0.9600 1.0256 1.0256 1.0750 1.0750 1.2303 1.2303 1.2585 1.2585 1.3170 1.3170 1.3979 1.3979 1.4147 1.4147 1.4600 1.4600 1.7033 1.7033 2.2367 2.2367 2.6715 2.6715 5.0730 5.0730 6.0503 6.0503 6.4245 6.4245 6.9105 6.9105 7.6728 7.6728 7.8395 7.8395 8.1661 8.1661 8.3848 8.3848 8.6101 8.6101 10.8340 10.8340 10.9666 10.9666 11.4974 11.4974 12.0405 12.0405 12.2411 12.2411 12.3540 12.3540 12.3751 12.3751 12.4027 12.4027 12.9166 12.9166 13.2371 13.2371 13.3234 13.3235 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9000 PWs) bands (ev): -31.5923 -31.5923 -31.5887 -31.5887 -31.5881 -31.5881 -12.8725 -12.8722 -12.8696 -12.8693 -12.8532 -12.8532 -12.5142 -12.5132 -12.5061 -12.5033 -12.4993 -12.4976 -12.4848 -12.4848 -12.4609 -12.4605 -12.4488 -12.4484 -8.0848 -8.0848 -8.0447 -8.0447 -7.8582 -7.8582 -7.8504 -7.8504 -7.7918 -7.7918 -7.7841 -7.7841 -5.5560 -5.5560 -5.5338 -5.5338 -5.4910 -5.4910 -5.3415 -5.3414 -5.3262 -5.3261 -5.2686 -5.2684 -5.2612 -5.2610 -5.2469 -5.2468 -5.2350 -5.2350 0.1428 0.1451 0.3522 0.3755 0.4250 0.4477 0.5991 0.6051 0.6237 0.6432 0.6494 0.6680 0.6994 0.7104 0.9075 0.9616 1.1274 1.1285 1.2425 1.2480 1.2872 1.2894 1.3077 1.3179 1.3402 1.3491 1.3741 1.3776 1.3997 1.4014 1.4473 1.4475 1.8887 1.9323 2.3432 2.3690 5.2483 5.3564 5.6082 5.7688 7.3526 7.5222 7.7220 7.8121 7.9541 7.9577 8.7669 8.7762 9.4104 9.4419 9.5157 9.5161 10.2270 10.2762 10.3659 10.3846 10.9749 11.0004 11.2874 11.3942 11.6891 11.7019 11.7130 11.7230 12.2051 12.2106 12.5399 12.5935 12.6881 12.7105 12.8999 12.9353 13.1252 13.1695 13.2377 13.2459 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2721 ( 9001 PWs) bands (ev): -31.5922 -31.5922 -31.5886 -31.5886 -31.5880 -31.5880 -12.8730 -12.8727 -12.8700 -12.8697 -12.8544 -12.8543 -12.5151 -12.5141 -12.5061 -12.5031 -12.5003 -12.4982 -12.4861 -12.4857 -12.4627 -12.4622 -12.4495 -12.4491 -8.0836 -8.0836 -8.0450 -8.0444 -7.8578 -7.8572 -7.8515 -7.8501 -7.7899 -7.7898 -7.7848 -7.7846 -5.5518 -5.5518 -5.5354 -5.5344 -5.4905 -5.4905 -5.3410 -5.3408 -5.3262 -5.3259 -5.2680 -5.2668 -5.2643 -5.2632 -5.2435 -5.2434 -5.2338 -5.2334 0.1537 0.1559 0.3725 0.4065 0.4129 0.4476 0.6009 0.6124 0.6385 0.6497 0.6532 0.6786 0.7418 0.7737 0.9321 0.9823 1.1197 1.1395 1.2423 1.2490 1.2825 1.2922 1.3236 1.3296 1.3455 1.3547 1.3817 1.3936 1.4097 1.4156 1.4468 1.4532 1.9768 2.0155 2.3706 2.3945 5.3869 5.5145 5.6498 5.8165 6.9549 7.0146 7.4827 7.6681 7.8752 7.9810 8.1888 8.2865 9.0227 9.0586 9.2204 9.2796 9.8012 9.8281 10.6245 10.6493 11.1684 11.2522 11.4052 11.5459 11.5564 11.6120 11.8200 11.8641 12.1241 12.2608 12.5362 12.5838 12.6665 12.7769 13.0841 13.1312 13.2393 13.2566 13.3080 13.3431 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 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 0.0000 0.0000 k = 0.0000 0.2887 0.5442 ( 8995 PWs) bands (ev): -31.5920 -31.5920 -31.5885 -31.5885 -31.5879 -31.5879 -12.8740 -12.8737 -12.8706 -12.8704 -12.8567 -12.8566 -12.5171 -12.5162 -12.5065 -12.5038 -12.5012 -12.4993 -12.4880 -12.4876 -12.4661 -12.4655 -12.4506 -12.4502 -8.0812 -8.0812 -8.0450 -8.0444 -7.8567 -7.8564 -7.8521 -7.8504 -7.7869 -7.7868 -7.7851 -7.7849 -5.5433 -5.5433 -5.5374 -5.5365 -5.4895 -5.4895 -5.3400 -5.3398 -5.3257 -5.3255 -5.2701 -5.2690 -5.2654 -5.2643 -5.2369 -5.2367 -5.2308 -5.2305 0.1471 0.1479 0.4017 0.4065 0.4609 0.4776 0.5996 0.6153 0.6366 0.6528 0.6546 0.6810 0.8653 0.8961 1.0089 1.0297 1.1320 1.1502 1.2326 1.2358 1.2749 1.2885 1.3243 1.3325 1.3695 1.3803 1.4032 1.4073 1.4391 1.4522 1.5683 1.5830 2.1760 2.2004 2.4276 2.4433 5.1578 5.1758 5.8310 5.9659 6.4113 6.6081 7.1472 7.1958 7.7971 7.9866 8.1753 8.2674 8.4535 8.4687 8.6925 8.8444 9.1184 9.2059 10.1581 10.2055 11.0710 11.2076 11.4717 11.5067 11.6482 11.6872 11.8788 11.9307 12.2180 12.2225 12.4564 12.4750 12.6458 12.6991 12.9073 12.9454 13.2291 13.2609 13.4127 13.4314 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 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 0.2887-0.8164 ( 9006 PWs) bands (ev): -31.5919 -31.5919 -31.5884 -31.5884 -31.5878 -31.5878 -12.8745 -12.8744 -12.8710 -12.8708 -12.8579 -12.8579 -12.5180 -12.5174 -12.5070 -12.5048 -12.5012 -12.4998 -12.4886 -12.4886 -12.4677 -12.4671 -12.4511 -12.4507 -8.0801 -8.0801 -8.0447 -8.0447 -7.8564 -7.8564 -7.8511 -7.8511 -7.7871 -7.7871 -7.7834 -7.7834 -5.5390 -5.5390 -5.5380 -5.5379 -5.4890 -5.4890 -5.3395 -5.3394 -5.3253 -5.3252 -5.2724 -5.2724 -5.2637 -5.2637 -5.2336 -5.2336 -5.2289 -5.2289 0.1380 0.1381 0.4061 0.4083 0.4786 0.5007 0.5973 0.6145 0.6347 0.6530 0.6661 0.6684 0.9132 0.9339 1.0451 1.0590 1.1517 1.1540 1.2241 1.2258 1.2738 1.2877 1.3232 1.3313 1.3807 1.3851 1.4069 1.4136 1.4432 1.4540 1.7680 1.7713 2.2875 2.2893 2.4550 2.4580 4.6428 4.6505 6.1056 6.2972 6.5185 6.6849 6.8418 6.9677 7.7485 7.8502 7.9641 8.0451 8.2997 8.4902 8.6087 8.6719 8.7904 8.7997 10.2410 10.3408 11.1467 11.1531 11.2691 11.3353 11.4319 11.5134 11.6942 11.7312 12.2452 12.2870 12.2992 12.3906 12.9065 12.9526 12.9706 12.9718 13.2608 13.2724 13.3061 13.3086 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9008 PWs) bands (ev): -31.5913 -31.5913 -31.5897 -31.5897 -31.5881 -31.5881 -12.8722 -12.8722 -12.8646 -12.8646 -12.8578 -12.8578 -12.5122 -12.5122 -12.5037 -12.5037 -12.4987 -12.4987 -12.4781 -12.4781 -12.4668 -12.4668 -12.4524 -12.4524 -8.0847 -8.0847 -8.0444 -8.0444 -7.8560 -7.8560 -7.8526 -7.8526 -7.7896 -7.7896 -7.7861 -7.7861 -5.5559 -5.5559 -5.5337 -5.5337 -5.4904 -5.4904 -5.3373 -5.3373 -5.3306 -5.3306 -5.2665 -5.2665 -5.2630 -5.2630 -5.2430 -5.2430 -5.2380 -5.2380 0.2120 0.2120 0.3504 0.3504 0.4461 0.4461 0.6156 0.6156 0.6327 0.6327 0.6478 0.6478 0.8034 0.8034 0.9683 0.9683 1.0951 1.0951 1.2763 1.2763 1.2837 1.2837 1.3056 1.3056 1.3757 1.3757 1.4130 1.4130 1.4348 1.4348 1.4603 1.4603 1.6310 1.6310 2.0989 2.0989 5.1258 5.1258 6.5315 6.5315 6.6491 6.6491 8.4923 8.4923 8.7050 8.7050 8.7409 8.7409 9.3554 9.3554 9.5285 9.5285 9.7346 9.7346 10.0335 10.0335 10.9869 10.9869 11.0324 11.0324 11.3071 11.3071 12.1500 12.1500 12.3639 12.3639 12.5550 12.5550 12.8715 12.8715 12.9694 12.9694 13.1622 13.1622 13.1985 13.1986 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9004 0.9004 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 0.2721 ( 8992 PWs) bands (ev): -31.5912 -31.5912 -31.5896 -31.5896 -31.5880 -31.5880 -12.8728 -12.8725 -12.8652 -12.8651 -12.8589 -12.8586 -12.5133 -12.5122 -12.5049 -12.5040 -12.4994 -12.4993 -12.4796 -12.4786 -12.4678 -12.4675 -12.4535 -12.4535 -8.0836 -8.0835 -8.0447 -8.0441 -7.8557 -7.8557 -7.8531 -7.8523 -7.7887 -7.7879 -7.7866 -7.7855 -5.5517 -5.5516 -5.5352 -5.5343 -5.4900 -5.4900 -5.3371 -5.3367 -5.3305 -5.3301 -5.2665 -5.2660 -5.2648 -5.2644 -5.2407 -5.2399 -5.2369 -5.2354 0.1863 0.1885 0.3518 0.3609 0.4600 0.5044 0.5968 0.6278 0.6360 0.6384 0.6483 0.6510 0.7865 0.8944 0.9505 1.1003 1.1012 1.1100 1.2486 1.2653 1.2834 1.2902 1.3095 1.3304 1.3715 1.3850 1.4119 1.4205 1.4345 1.4382 1.5170 1.5525 1.6906 1.6993 2.1374 2.1521 5.2861 5.2922 6.1113 6.1574 6.7048 6.7431 7.8682 7.9990 8.3344 8.5699 8.6327 8.6383 8.7871 9.0716 9.1221 9.2120 9.4135 9.4434 10.6333 10.6393 10.9705 11.0976 11.2952 11.3513 11.5147 11.5387 11.8745 11.8838 11.9492 11.9496 12.4659 12.5503 12.7240 12.7981 12.8373 12.9165 13.1206 13.1569 13.1743 13.2395 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.5442 ( 8990 PWs) bands (ev): -31.5910 -31.5910 -31.5894 -31.5894 -31.5879 -31.5879 -12.8736 -12.8734 -12.8666 -12.8665 -12.8607 -12.8604 -12.5147 -12.5137 -12.5066 -12.5057 -12.5009 -12.5007 -12.4814 -12.4804 -12.4695 -12.4692 -12.4555 -12.4555 -8.0812 -8.0811 -8.0447 -8.0441 -7.8552 -7.8550 -7.8532 -7.8521 -7.7867 -7.7860 -7.7858 -7.7850 -5.5431 -5.5430 -5.5373 -5.5364 -5.4890 -5.4890 -5.3363 -5.3359 -5.3299 -5.3295 -5.2682 -5.2679 -5.2663 -5.2656 -5.2353 -5.2342 -5.2328 -5.2316 0.1478 0.1494 0.3691 0.3757 0.5038 0.5317 0.6058 0.6206 0.6282 0.6372 0.6654 0.6665 0.8359 0.8865 1.1092 1.1188 1.1202 1.1899 1.2236 1.2391 1.2836 1.2876 1.3308 1.3409 1.3778 1.3908 1.4148 1.4201 1.4383 1.4402 1.7844 1.8370 1.8732 1.9123 2.2360 2.2631 4.9830 5.0011 5.7567 5.8104 6.7219 6.7525 7.5273 7.7580 7.9644 7.9654 8.1945 8.2365 8.4301 8.6292 8.8226 9.0171 9.2212 9.2527 10.4259 10.5135 10.6475 10.6855 11.1786 11.2167 11.3558 11.4039 11.9234 12.0112 12.0840 12.1019 12.2418 12.2502 12.5297 12.5612 13.0362 13.0484 13.2261 13.2325 13.3536 13.3802 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 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 0.0000 0.0000 k = 0.0000-0.5774-0.8164 ( 9016 PWs) bands (ev): -31.5909 -31.5909 -31.5894 -31.5894 -31.5878 -31.5878 -12.8740 -12.8740 -12.8673 -12.8673 -12.8615 -12.8615 -12.5150 -12.5150 -12.5071 -12.5071 -12.5016 -12.5016 -12.4818 -12.4818 -12.4702 -12.4702 -12.4564 -12.4564 -8.0799 -8.0799 -8.0444 -8.0444 -7.8550 -7.8550 -7.8525 -7.8525 -7.7861 -7.7861 -7.7844 -7.7844 -5.5388 -5.5388 -5.5378 -5.5378 -5.4885 -5.4885 -5.3357 -5.3357 -5.3293 -5.3293 -5.2699 -5.2699 -5.2659 -5.2659 -5.2320 -5.2320 -5.2300 -5.2300 0.1320 0.1320 0.3804 0.3804 0.5280 0.5280 0.6144 0.6144 0.6278 0.6278 0.6727 0.6727 0.8798 0.8798 1.1242 1.1242 1.1831 1.1831 1.2223 1.2223 1.2853 1.2853 1.3405 1.3405 1.3879 1.3879 1.4172 1.4172 1.4414 1.4414 1.9209 1.9209 2.1400 2.1400 2.3438 2.3438 4.3572 4.3572 6.1355 6.1355 6.5535 6.5535 7.5930 7.5930 7.8582 7.8582 8.0949 8.0949 8.2173 8.2173 8.7738 8.7738 9.1150 9.1150 10.2154 10.2154 10.7807 10.7807 10.9557 10.9557 11.7751 11.7751 11.8957 11.8957 12.1188 12.1188 12.1958 12.1958 12.3774 12.3774 13.1235 13.1235 13.1973 13.1973 13.2315 13.2315 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 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8992 PWs) bands (ev): -31.5913 -31.5913 -31.5897 -31.5897 -31.5881 -31.5881 -12.8719 -12.8719 -12.8650 -12.8650 -12.8576 -12.8576 -12.5113 -12.5113 -12.5053 -12.5053 -12.4982 -12.4982 -12.4783 -12.4783 -12.4658 -12.4658 -12.4529 -12.4529 -8.0847 -8.0847 -8.0444 -8.0444 -7.8560 -7.8560 -7.8526 -7.8526 -7.7896 -7.7896 -7.7861 -7.7861 -5.5559 -5.5559 -5.5337 -5.5337 -5.4904 -5.4904 -5.3373 -5.3373 -5.3305 -5.3305 -5.2665 -5.2665 -5.2630 -5.2630 -5.2431 -5.2431 -5.2379 -5.2379 0.2131 0.2131 0.3691 0.3691 0.4067 0.4067 0.6067 0.6067 0.6274 0.6274 0.6631 0.6631 0.8292 0.8292 0.9642 0.9642 1.0939 1.0939 1.2738 1.2738 1.2902 1.2902 1.3165 1.3165 1.3807 1.3807 1.3997 1.3997 1.4357 1.4357 1.4518 1.4518 1.7341 1.7341 1.9603 1.9603 5.6618 5.6618 5.7232 5.7232 6.8363 6.8363 8.4004 8.4004 8.7095 8.7095 9.0729 9.0729 9.2090 9.2090 9.5874 9.5874 9.8880 9.8880 10.0397 10.0397 10.8381 10.8381 11.0698 11.0698 11.5544 11.5544 12.0367 12.0367 12.1822 12.1822 12.2388 12.2388 12.8121 12.8121 13.0102 13.0103 13.1416 13.1419 13.2038 13.2386 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8522 0.8522 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 0.2721 ( 8999 PWs) bands (ev): -31.5912 -31.5912 -31.5896 -31.5896 -31.5880 -31.5880 -12.8724 -12.8723 -12.8657 -12.8656 -12.8587 -12.8584 -12.5124 -12.5115 -12.5061 -12.5060 -12.4989 -12.4988 -12.4796 -12.4789 -12.4668 -12.4668 -12.4541 -12.4540 -8.0835 -8.0835 -8.0447 -8.0441 -7.8557 -7.8557 -7.8531 -7.8523 -7.7886 -7.7882 -7.7862 -7.7857 -5.5517 -5.5516 -5.5352 -5.5343 -5.4900 -5.4900 -5.3370 -5.3368 -5.3304 -5.3302 -5.2665 -5.2661 -5.2648 -5.2643 -5.2407 -5.2402 -5.2364 -5.2356 0.1871 0.1883 0.3753 0.3850 0.4300 0.4356 0.5989 0.6090 0.6426 0.6445 0.6497 0.6732 0.8340 0.8713 1.0157 1.0215 1.0941 1.1296 1.2541 1.2555 1.2971 1.3107 1.3249 1.3258 1.3773 1.3773 1.4036 1.4061 1.4344 1.4392 1.5068 1.5123 1.8172 1.8262 2.0095 2.0118 5.6499 5.6555 5.8127 5.8377 6.6114 6.6330 7.7983 7.7992 8.4409 8.5672 8.6502 8.7283 8.9187 8.9276 9.1689 9.1932 9.5836 9.6345 10.8080 10.8543 11.0316 11.0366 11.0468 11.1424 11.6680 11.7044 11.7521 11.7888 12.2317 12.2991 12.4021 12.4153 12.5916 12.6152 12.8095 12.8240 12.9909 13.0216 13.1096 13.1593 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 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 0.0000 0.0000 k = 0.2500 0.4330 0.5442 ( 9013 PWs) bands (ev): -31.5910 -31.5910 -31.5894 -31.5894 -31.5879 -31.5879 -12.8734 -12.8733 -12.8670 -12.8669 -12.8605 -12.8603 -12.5138 -12.5132 -12.5077 -12.5074 -12.5004 -12.5003 -12.4815 -12.4807 -12.4686 -12.4685 -12.4561 -12.4559 -8.0811 -8.0811 -8.0447 -8.0441 -7.8552 -7.8550 -7.8532 -7.8522 -7.7867 -7.7862 -7.7855 -7.7851 -5.5431 -5.5431 -5.5373 -5.5364 -5.4890 -5.4890 -5.3362 -5.3360 -5.3298 -5.3296 -5.2683 -5.2679 -5.2663 -5.2656 -5.2351 -5.2346 -5.2324 -5.2317 0.1482 0.1486 0.3945 0.4028 0.4679 0.4717 0.5954 0.6000 0.6411 0.6537 0.6667 0.6766 0.8846 0.9074 1.0731 1.0878 1.1492 1.1824 1.2283 1.2329 1.3054 1.3108 1.3430 1.3450 1.3743 1.3747 1.4087 1.4148 1.4318 1.4377 1.7273 1.7484 2.0570 2.0855 2.1220 2.1357 4.9054 4.9073 6.1915 6.2265 6.5509 6.5896 7.2382 7.2515 7.8026 7.8233 8.2753 8.2926 8.6377 8.7385 8.9249 9.0566 9.3813 9.3923 10.2710 10.3101 10.9963 11.0357 11.1145 11.1415 11.6947 11.7049 11.8074 11.8300 12.1669 12.1758 12.2311 12.2416 12.4278 12.4663 12.5792 12.5805 13.1393 13.1621 13.4599 13.4779 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 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 0.0000 0.0000 k = 0.2500 0.4330-0.8164 ( 9002 PWs) bands (ev): -31.5909 -31.5909 -31.5893 -31.5893 -31.5878 -31.5878 -12.8738 -12.8738 -12.8676 -12.8676 -12.8613 -12.8613 -12.5143 -12.5143 -12.5084 -12.5084 -12.5012 -12.5012 -12.4819 -12.4819 -12.4693 -12.4693 -12.4568 -12.4568 -8.0799 -8.0799 -8.0444 -8.0444 -7.8549 -7.8549 -7.8525 -7.8525 -7.7861 -7.7861 -7.7844 -7.7844 -5.5387 -5.5387 -5.5378 -5.5378 -5.4885 -5.4885 -5.3357 -5.3357 -5.3293 -5.3293 -5.2699 -5.2699 -5.2659 -5.2659 -5.2320 -5.2320 -5.2299 -5.2299 0.1318 0.1318 0.4068 0.4068 0.4840 0.4840 0.5943 0.5943 0.6458 0.6458 0.6760 0.6760 0.9177 0.9177 1.0917 1.0917 1.1945 1.1945 1.2177 1.2177 1.3099 1.3099 1.3501 1.3501 1.3750 1.3750 1.4144 1.4144 1.4345 1.4345 1.8895 1.8895 2.1700 2.1700 2.3449 2.3449 4.2932 4.2932 6.5443 6.5443 6.6854 6.6854 7.0497 7.0497 7.3531 7.3531 8.2951 8.2951 8.3989 8.3989 8.8005 8.8005 9.3975 9.3975 10.1134 10.1134 10.7675 10.7675 11.1468 11.1468 11.8353 11.8353 12.0114 12.0114 12.0666 12.0666 12.1379 12.1379 12.2236 12.2236 12.7772 12.7772 13.1081 13.1081 13.2663 13.2663 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0248 0.0248 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 the Fermi energy is 10.0635 ev ! total energy = -931.62602272 Ry Harris-Foulkes estimate = -931.62602273 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -288.99551490 Ry hartree contribution = 212.36261624 Ry xc contribution = -202.21717080 Ry ewald contribution = -652.77583624 Ry smearing contrib. (-TS) = -0.00011703 Ry convergence has been achieved in 9 iterations Writing output data file CaCdPb.save init_run : 9.48s CPU 11.83s WALL ( 1 calls) electrons : 262.16s CPU 278.68s WALL ( 1 calls) Called by init_run: wfcinit : 6.39s CPU 8.20s WALL ( 1 calls) potinit : 0.33s CPU 0.45s WALL ( 1 calls) Called by electrons: c_bands : 230.13s CPU 241.80s WALL ( 10 calls) sum_band : 26.61s CPU 28.76s WALL ( 10 calls) v_of_rho : 0.55s CPU 0.63s WALL ( 10 calls) v_h : 0.03s CPU 0.04s WALL ( 10 calls) v_xc : 0.51s CPU 0.59s WALL ( 10 calls) newd : 4.00s CPU 4.52s WALL ( 10 calls) mix_rho : 0.36s CPU 0.37s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.12s WALL ( 336 calls) cegterg : 227.04s CPU 238.61s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.97s WALL ( 160 calls) addusdens : 3.16s CPU 3.77s WALL ( 10 calls) Called by *egterg: h_psi : 118.28s CPU 127.03s WALL ( 1091 calls) s_psi : 14.37s CPU 14.86s WALL ( 1091 calls) g_psi : 0.08s CPU 0.08s WALL ( 915 calls) cdiaghg : 77.52s CPU 78.82s WALL ( 1059 calls) cegterg:over : 9.71s CPU 10.41s WALL ( 915 calls) cegterg:upda : 2.81s CPU 2.98s WALL ( 915 calls) cegterg:last : 1.12s CPU 1.15s WALL ( 167 calls) Called by h_psi: h_psi:vloc : 106.50s CPU 113.79s WALL ( 1091 calls) h_psi:vnl : 11.74s CPU 13.18s WALL ( 1091 calls) add_vuspsi : 5.80s CPU 6.19s WALL ( 1091 calls) General routines calbec : 7.71s CPU 8.98s WALL ( 1251 calls) fft : 1.81s CPU 2.01s WALL ( 304 calls) ffts : 0.16s CPU 0.16s WALL ( 80 calls) fftw : 124.80s CPU 127.91s WALL ( 300264 calls) interpolate : 0.44s CPU 0.50s WALL ( 80 calls) Parallel routines fft_scatter : 124.40s CPU 112.40s WALL ( 300648 calls) PWSCF : 4m43.25s CPU 5m16.92s WALL This run was terminated on: 20:32:41 29Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=