Program PWSCF v.5.3.0 (svn rev. 11974) starts on 29Nov2016 at 20:27:23 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 142 42 12 6796 1113 166 Max 144 43 13 6799 1135 170 Sum 9133 2749 769 435047 71739 10749 bravais-lattice index = 14 lattice parameter (alat) = 14.4148 a.u. unit-cell volume = 1595.1956 (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 = 48.0000 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)= 14.414830 celldm(2)= 1.000000 celldm(3)= 0.614971 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 0.614971 ) 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 1.626093 ) 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 Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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) Sn 14.00 118.71000 Sn( 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 0.2710154), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5420308), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8130463), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2710154), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5420308), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8130463), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2710154), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5420308), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8130463), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2710154), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5420308), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8130463), 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: 435047 G-vectors FFT dimensions: ( 120, 120, 72) Smooth grid: 71739 G-vectors FFT dimensions: ( 64, 64, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 282, 130) NL pseudopotentials 0.66 Mb ( 141, 306) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6797) G-vector shells 0.02 Mb ( 2986) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 282, 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 107.97056, renormalised to 108.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 13.6 secs per-process dynamical memory: 101.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 8.1 total cpu time spent up to now is 85.1 secs total energy = -1015.38146791 Ry Harris-Foulkes estimate = -1015.41875067 Ry estimated scf accuracy < 0.08417328 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-05, avg # of iterations = 4.2 total cpu time spent up to now is 111.2 secs total energy = -1015.38771692 Ry Harris-Foulkes estimate = -1015.41604109 Ry estimated scf accuracy < 0.05114766 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 4.8 total cpu time spent up to now is 131.6 secs total energy = -1015.40088827 Ry Harris-Foulkes estimate = -1015.40628177 Ry estimated scf accuracy < 0.01187797 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 6.1 total cpu time spent up to now is 153.4 secs total energy = -1015.40347612 Ry Harris-Foulkes estimate = -1015.40459289 Ry estimated scf accuracy < 0.00241910 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.24E-06, avg # of iterations = 8.5 total cpu time spent up to now is 181.6 secs total energy = -1015.40409575 Ry Harris-Foulkes estimate = -1015.40410298 Ry estimated scf accuracy < 0.00003636 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-08, avg # of iterations = 4.6 total cpu time spent up to now is 209.0 secs total energy = -1015.40411558 Ry Harris-Foulkes estimate = -1015.40411723 Ry estimated scf accuracy < 0.00000501 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-09, avg # of iterations = 4.2 total cpu time spent up to now is 232.4 secs total energy = -1015.40411667 Ry Harris-Foulkes estimate = -1015.40411670 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 5.0 total cpu time spent up to now is 262.6 secs total energy = -1015.40411677 Ry Harris-Foulkes estimate = -1015.40411678 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 3.1 total cpu time spent up to now is 278.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8995 PWs) bands (ev): -31.5793 -31.5793 -31.5735 -31.5735 -31.5735 -31.5735 -12.8721 -12.8721 -12.8704 -12.8704 -12.8452 -12.8452 -12.5153 -12.5153 -12.5084 -12.5084 -12.5064 -12.5064 -12.4957 -12.4957 -12.4502 -12.4502 -12.4382 -12.4382 -12.0329 -12.0329 -11.9893 -11.9893 -11.7175 -11.7175 -11.7083 -11.7083 -11.6539 -11.6539 -11.6350 -11.6350 -11.0068 -11.0068 -10.9896 -10.9896 -10.9548 -10.9548 -10.6997 -10.6997 -10.6937 -10.6937 -10.6426 -10.6426 -10.6319 -10.6319 -10.6161 -10.6161 -10.6064 -10.6064 0.2047 0.2047 0.2878 0.2878 0.3138 0.3138 0.3235 0.3235 0.3870 0.3870 0.4101 0.4101 0.6188 0.6188 0.9092 0.9092 0.9508 0.9508 0.9947 0.9947 1.0268 1.0268 1.0535 1.0535 1.0764 1.0764 1.1185 1.1185 1.1458 1.1458 1.1874 1.1874 2.7008 2.7008 3.4433 3.4433 5.2547 5.2547 5.3470 5.3470 6.5258 6.5258 6.6011 6.6011 8.3634 8.3634 9.2601 9.2601 9.2712 9.2712 9.7788 9.7788 10.1326 10.1326 10.4371 10.4371 10.8589 10.8589 11.0917 11.0917 11.1049 11.1049 11.4129 11.4129 11.4504 11.4504 11.6106 11.6106 12.9259 12.9260 13.0938 13.0938 13.1645 13.1650 13.2596 13.2680 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2710 ( 8935 PWs) bands (ev): -31.5792 -31.5792 -31.5734 -31.5734 -31.5734 -31.5734 -12.8735 -12.8724 -12.8701 -12.8701 -12.8467 -12.8467 -12.5176 -12.5176 -12.5103 -12.5081 -12.5047 -12.5047 -12.4946 -12.4946 -12.4538 -12.4538 -12.4411 -12.4388 -12.0325 -12.0325 -11.9894 -11.9891 -11.7161 -11.7139 -11.7115 -11.7080 -11.6505 -11.6505 -11.6390 -11.6390 -11.0058 -11.0058 -10.9900 -10.9898 -10.9547 -10.9547 -10.6989 -10.6989 -10.6938 -10.6938 -10.6409 -10.6397 -10.6353 -10.6340 -10.6143 -10.6143 -10.6072 -10.6072 0.1825 0.1825 0.2721 0.2721 0.3114 0.3180 0.3283 0.3283 0.3880 0.3880 0.3975 0.4191 0.7283 0.7283 0.9293 0.9293 0.9350 0.9350 1.0017 1.0017 1.0274 1.0274 1.0516 1.0526 1.1202 1.1307 1.1487 1.1487 1.1729 1.1729 1.1863 1.1936 2.8014 2.8014 3.4607 3.4607 5.3701 5.3701 5.4629 5.4656 6.7135 6.7135 6.7912 6.8031 6.8871 6.8871 8.7853 8.7853 8.9801 8.9801 9.3493 9.3493 9.5511 9.5568 10.7037 10.7037 11.0169 11.0169 11.0620 11.0836 11.5544 11.5544 11.6155 11.6256 11.6371 11.6371 12.6339 12.6339 12.6918 12.6952 12.7381 12.7381 13.2125 13.2125 13.5255 13.5261 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 0.5420 ( 8942 PWs) bands (ev): -31.5790 -31.5790 -31.5732 -31.5732 -31.5732 -31.5732 -12.8754 -12.8743 -12.8697 -12.8697 -12.8498 -12.8498 -12.5221 -12.5221 -12.5121 -12.5098 -12.5023 -12.5023 -12.4920 -12.4920 -12.4610 -12.4610 -12.4443 -12.4421 -12.0317 -12.0317 -11.9892 -11.9889 -11.7152 -11.7138 -11.7103 -11.7060 -11.6480 -11.6480 -11.6424 -11.6424 -11.0037 -11.0037 -10.9906 -10.9904 -10.9544 -10.9544 -10.6983 -10.6983 -10.6932 -10.6932 -10.6409 -10.6397 -10.6363 -10.6350 -10.6112 -10.6112 -10.6084 -10.6084 0.1413 0.1413 0.2597 0.2597 0.3121 0.3186 0.3404 0.3404 0.3893 0.3893 0.3925 0.4132 0.8378 0.8378 0.9143 0.9143 0.9634 0.9634 1.0008 1.0008 1.0094 1.0094 1.0508 1.0510 1.1349 1.1421 1.1615 1.1615 1.1904 1.2012 1.6149 1.6149 2.9376 2.9376 3.4975 3.4975 5.4656 5.4656 5.6798 5.6798 5.7729 5.7770 7.1960 7.1960 7.2693 7.3058 7.4595 7.4595 8.3838 8.3838 8.5066 8.5066 8.5179 8.5607 10.8994 10.8994 10.9615 10.9659 11.5181 11.5181 11.6259 11.6331 11.6597 11.6597 12.2480 12.2480 12.2840 12.2879 12.4114 12.4114 13.0813 13.0813 13.1425 13.1478 13.2920 13.2920 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 0.0000-0.8130 ( 8948 PWs) bands (ev): -31.5789 -31.5789 -31.5731 -31.5731 -31.5731 -31.5731 -12.8758 -12.8758 -12.8696 -12.8696 -12.8514 -12.8514 -12.5243 -12.5243 -12.5121 -12.5121 -12.5014 -12.5014 -12.4904 -12.4904 -12.4646 -12.4646 -12.4447 -12.4447 -12.0313 -12.0313 -11.9890 -11.9890 -11.7161 -11.7161 -11.7056 -11.7056 -11.6516 -11.6516 -11.6393 -11.6393 -11.0027 -11.0027 -10.9908 -10.9908 -10.9543 -10.9543 -10.6983 -10.6983 -10.6925 -10.6925 -10.6430 -10.6430 -10.6334 -10.6334 -10.6111 -10.6111 -10.6077 -10.6077 0.1235 0.1235 0.2556 0.2556 0.3153 0.3153 0.3461 0.3461 0.3899 0.3899 0.3996 0.3996 0.8745 0.8745 0.8988 0.8988 0.9722 0.9722 0.9916 0.9916 1.0100 1.0100 1.0509 1.0509 1.1446 1.1446 1.1683 1.1683 1.1996 1.1996 2.0846 2.0846 2.7895 2.7895 3.5169 3.5169 4.9894 4.9894 5.9036 5.9036 6.0058 6.0058 6.8763 6.8763 7.6233 7.6233 7.6991 7.6991 7.7615 7.7615 7.9284 7.9284 8.3053 8.3053 10.6302 10.6302 10.6602 10.6602 11.4874 11.4874 11.6391 11.6391 12.1761 12.1761 12.1939 12.1939 12.5733 12.5733 12.6152 12.6152 12.8407 12.8407 13.1033 13.1033 13.1989 13.1997 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 ( 8958 PWs) bands (ev): -31.5786 -31.5786 -31.5742 -31.5742 -31.5735 -31.5735 -12.8717 -12.8710 -12.8678 -12.8670 -12.8485 -12.8484 -12.5174 -12.5167 -12.5103 -12.5069 -12.5054 -12.5022 -12.4912 -12.4906 -12.4540 -12.4537 -12.4415 -12.4412 -12.0328 -12.0328 -11.9887 -11.9887 -11.7164 -11.7164 -11.7096 -11.7096 -11.6514 -11.6514 -11.6374 -11.6374 -11.0067 -11.0067 -10.9895 -10.9895 -10.9544 -10.9544 -10.6989 -10.6989 -10.6944 -10.6944 -10.6413 -10.6413 -10.6334 -10.6334 -10.6147 -10.6147 -10.6075 -10.6075 0.2118 0.2158 0.2699 0.2922 0.2960 0.3036 0.3348 0.3361 0.3643 0.3692 0.4008 0.4028 0.7271 0.7493 0.8839 0.8870 0.9717 0.9842 1.0140 1.0174 1.0311 1.0326 1.0712 1.0712 1.0941 1.1059 1.1434 1.1455 1.1664 1.1790 1.1916 1.2034 2.4045 2.4263 3.0470 3.0608 5.0478 5.0790 5.5691 5.6137 7.2367 7.2690 7.5532 7.5726 8.2276 8.2296 8.4498 8.4540 9.2345 9.2352 9.5080 9.5156 9.7933 9.8098 10.0281 10.0738 10.7827 10.7904 11.2340 11.2449 11.4017 11.4051 11.5451 11.5686 11.9398 11.9435 12.4681 12.4819 12.6418 12.6514 12.7916 12.8008 13.1144 13.1155 13.1986 13.2035 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 0.9966 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2710 ( 8962 PWs) bands (ev): -31.5785 -31.5785 -31.5741 -31.5741 -31.5734 -31.5734 -12.8725 -12.8716 -12.8680 -12.8673 -12.8498 -12.8497 -12.5194 -12.5187 -12.5103 -12.5077 -12.5049 -12.5021 -12.4906 -12.4892 -12.4569 -12.4565 -12.4442 -12.4424 -12.0324 -12.0324 -11.9888 -11.9886 -11.7153 -11.7138 -11.7118 -11.7091 -11.6490 -11.6488 -11.6405 -11.6400 -11.0057 -11.0057 -10.9899 -10.9898 -10.9543 -10.9543 -10.6983 -10.6983 -10.6945 -10.6944 -10.6400 -10.6392 -10.6359 -10.6350 -10.6134 -10.6133 -10.6082 -10.6079 0.1851 0.1862 0.2616 0.2666 0.2834 0.3099 0.3514 0.3599 0.3645 0.3734 0.3932 0.4141 0.7686 0.8067 0.8850 0.9109 0.9776 0.9937 1.0036 1.0130 1.0276 1.0327 1.0776 1.0875 1.1002 1.1155 1.1486 1.1515 1.1828 1.1921 1.3050 1.3164 2.5287 2.5479 3.0946 3.1069 5.1949 5.2312 5.6116 5.6584 6.9075 6.9195 7.3843 7.4255 7.7220 7.7542 8.1874 8.2071 8.7903 8.8079 9.0983 9.1368 9.3638 9.3914 10.5446 10.5654 10.9558 10.9926 11.2406 11.2830 11.3275 11.3480 11.6179 11.6428 12.0613 12.1050 12.3963 12.4343 12.7044 12.7174 12.9262 12.9487 13.1569 13.1911 13.2299 13.2441 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 0.5420 ( 8945 PWs) bands (ev): -31.5782 -31.5782 -31.5739 -31.5739 -31.5732 -31.5732 -12.8740 -12.8730 -12.8683 -12.8678 -12.8525 -12.8524 -12.5227 -12.5222 -12.5113 -12.5092 -12.5041 -12.5019 -12.4883 -12.4875 -12.4630 -12.4623 -12.4477 -12.4457 -12.0316 -12.0315 -11.9888 -11.9885 -11.7143 -11.7135 -11.7107 -11.7072 -11.6475 -11.6471 -11.6431 -11.6428 -11.0036 -11.0036 -10.9905 -10.9904 -10.9541 -10.9540 -10.6977 -10.6976 -10.6939 -10.6939 -10.6401 -10.6392 -10.6367 -10.6358 -10.6110 -10.6107 -10.6088 -10.6086 0.1360 0.1361 0.2514 0.2602 0.2852 0.3115 0.3631 0.3635 0.3656 0.3845 0.3980 0.4134 0.8219 0.8463 0.9046 0.9218 0.9839 0.9874 1.0087 1.0106 1.0242 1.0333 1.0775 1.0815 1.1211 1.1306 1.1562 1.1619 1.1870 1.1968 1.7728 1.7799 2.7916 2.8034 3.1896 3.1962 5.0246 5.0279 5.6382 5.6690 6.3520 6.3962 7.0865 7.0997 7.7551 7.8103 7.9453 8.0060 8.1326 8.1765 8.4930 8.5737 8.7430 8.8070 10.1378 10.1510 10.8720 10.8990 11.3136 11.3394 11.3650 11.3923 11.7773 11.8013 12.0698 12.0832 12.4266 12.4351 12.5520 12.5730 12.8333 12.8448 13.2795 13.2959 13.3213 13.3377 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 0.2887-0.8130 ( 8942 PWs) bands (ev): -31.5781 -31.5781 -31.5739 -31.5739 -31.5731 -31.5731 -12.8744 -12.8741 -12.8684 -12.8680 -12.8539 -12.8538 -12.5241 -12.5239 -12.5120 -12.5101 -12.5039 -12.5018 -12.4872 -12.4867 -12.4661 -12.4653 -12.4486 -12.4479 -12.0311 -12.0311 -11.9886 -11.9886 -11.7148 -11.7148 -11.7069 -11.7069 -11.6500 -11.6500 -11.6408 -11.6408 -11.0026 -11.0026 -10.9907 -10.9907 -10.9539 -10.9539 -10.6976 -10.6976 -10.6933 -10.6933 -10.6418 -10.6418 -10.6346 -10.6346 -10.6106 -10.6106 -10.6080 -10.6080 0.1151 0.1151 0.2494 0.2581 0.2868 0.3118 0.3635 0.3650 0.3681 0.3875 0.4048 0.4065 0.8435 0.8529 0.9123 0.9214 0.9805 0.9812 1.0115 1.0131 1.0278 1.0328 1.0770 1.0797 1.1317 1.1348 1.1600 1.1677 1.1907 1.1987 2.2051 2.2066 2.8681 2.8683 3.2253 3.2297 4.4499 4.4512 5.9420 5.9896 6.5447 6.6026 6.6353 6.6450 7.5906 7.6306 7.8624 7.9384 8.0762 8.1448 8.3292 8.3382 8.3884 8.3930 10.2193 10.2479 11.0205 11.0259 11.0626 11.0851 11.1045 11.1222 11.6276 11.6321 12.1247 12.1316 12.2538 12.2946 12.8781 12.8796 12.9157 12.9168 13.1973 13.2048 13.2334 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 0.0000 ( 8964 PWs) bands (ev): -31.5774 -31.5774 -31.5754 -31.5754 -31.5735 -31.5735 -12.8712 -12.8712 -12.8618 -12.8618 -12.8538 -12.8538 -12.5184 -12.5184 -12.5102 -12.5102 -12.5023 -12.5023 -12.4797 -12.4797 -12.4628 -12.4628 -12.4437 -12.4437 -12.0328 -12.0328 -11.9881 -11.9881 -11.7146 -11.7146 -11.7116 -11.7116 -11.6474 -11.6474 -11.6412 -11.6412 -11.0066 -11.0066 -10.9894 -10.9894 -10.9540 -10.9540 -10.6977 -10.6977 -10.6957 -10.6957 -10.6392 -10.6392 -10.6356 -10.6356 -10.6126 -10.6126 -10.6094 -10.6094 0.2266 0.2266 0.2454 0.2454 0.3026 0.3026 0.3531 0.3531 0.3571 0.3571 0.3904 0.3904 0.8170 0.8170 0.9054 0.9054 0.9843 0.9843 1.0208 1.0208 1.0370 1.0370 1.0627 1.0627 1.1255 1.1255 1.1609 1.1609 1.1875 1.1875 1.4775 1.4775 1.9058 1.9058 2.7665 2.7665 4.8854 4.8854 6.7060 6.7060 6.7272 6.7272 8.3649 8.3649 8.5188 8.5188 8.6171 8.6171 8.9697 8.9697 9.2551 9.2551 9.3264 9.3264 9.8992 9.8992 10.7474 10.7474 10.7843 10.7843 11.2063 11.2063 11.8907 11.8907 12.4413 12.4413 12.5927 12.5927 12.6707 12.6707 12.9381 12.9381 13.0416 13.0416 13.0715 13.0715 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 0.1092 0.1092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2710 ( 8952 PWs) bands (ev): -31.5772 -31.5772 -31.5753 -31.5753 -31.5734 -31.5734 -12.8721 -12.8713 -12.8626 -12.8623 -12.8550 -12.8547 -12.5211 -12.5187 -12.5124 -12.5087 -12.5031 -12.5019 -12.4805 -12.4787 -12.4645 -12.4635 -12.4469 -12.4457 -12.0324 -12.0322 -11.9883 -11.9881 -11.7142 -11.7137 -11.7121 -11.7106 -11.6472 -11.6456 -11.6436 -11.6416 -11.0056 -11.0056 -10.9898 -10.9897 -10.9539 -10.9539 -10.6974 -10.6972 -10.6956 -10.6955 -10.6387 -10.6383 -10.6369 -10.6364 -10.6123 -10.6113 -10.6101 -10.6088 0.1912 0.1923 0.2317 0.2414 0.2927 0.3122 0.3475 0.3522 0.3773 0.3853 0.3909 0.3990 0.7792 0.8494 0.9026 0.9458 0.9763 0.9846 1.0193 1.0310 1.0430 1.0480 1.0601 1.0769 1.1244 1.1313 1.1591 1.1649 1.1859 1.1874 1.6600 1.6646 2.0232 2.0314 2.8314 2.8388 5.0503 5.0513 6.2435 6.2481 6.7969 6.8107 7.7972 7.8078 8.1190 8.2175 8.5446 8.5865 8.6602 8.7004 8.7672 8.8745 9.0405 9.0414 10.3752 10.4144 10.7897 10.8447 11.2575 11.2783 11.3631 11.3791 11.6774 11.6803 11.7667 11.7929 12.3296 12.3477 12.6689 12.7230 12.8412 12.8824 13.0936 13.1024 13.1538 13.1626 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 0.5420 ( 8964 PWs) bands (ev): -31.5770 -31.5770 -31.5751 -31.5751 -31.5732 -31.5732 -12.8731 -12.8724 -12.8641 -12.8638 -12.8570 -12.8567 -12.5236 -12.5215 -12.5129 -12.5097 -12.5038 -12.5027 -12.4802 -12.4791 -12.4673 -12.4664 -12.4516 -12.4505 -12.0314 -12.0313 -11.9883 -11.9881 -11.7131 -11.7130 -11.7110 -11.7090 -11.6469 -11.6450 -11.6450 -11.6432 -11.0035 -11.0034 -10.9904 -10.9903 -10.9537 -10.9537 -10.6968 -10.6966 -10.6950 -10.6950 -10.6389 -10.6386 -10.6374 -10.6370 -10.6108 -10.6098 -10.6096 -10.6087 0.1312 0.1321 0.2367 0.2426 0.2977 0.3052 0.3482 0.3511 0.3775 0.3967 0.4108 0.4110 0.7994 0.8301 0.9437 0.9550 0.9721 0.9722 1.0237 1.0267 1.0576 1.0582 1.0747 1.0873 1.1280 1.1367 1.1623 1.1665 1.1878 1.1884 2.2078 2.2087 2.3070 2.3096 2.9663 2.9780 4.9204 4.9239 5.5456 5.5546 6.6921 6.7053 7.5742 7.6323 7.7198 7.7468 8.0191 8.0516 8.2400 8.3097 8.5573 8.6411 8.9103 8.9433 10.1522 10.2003 10.4753 10.4853 11.1374 11.1710 11.2300 11.2385 11.7863 11.8192 11.8742 11.8812 12.0655 12.0685 12.4753 12.4926 12.9468 12.9482 13.1854 13.1949 13.3850 13.4018 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 = 0.0000-0.5774-0.8130 ( 8968 PWs) bands (ev): -31.5769 -31.5769 -31.5750 -31.5750 -31.5732 -31.5732 -12.8732 -12.8732 -12.8648 -12.8648 -12.8579 -12.8579 -12.5236 -12.5236 -12.5116 -12.5116 -12.5040 -12.5040 -12.4799 -12.4799 -12.4684 -12.4684 -12.4531 -12.4531 -12.0309 -12.0309 -11.9882 -11.9882 -11.7127 -11.7127 -11.7091 -11.7091 -11.6475 -11.6475 -11.6433 -11.6433 -11.0024 -11.0024 -10.9906 -10.9906 -10.9536 -10.9536 -10.6965 -10.6965 -10.6945 -10.6945 -10.6399 -10.6399 -10.6367 -10.6367 -10.6098 -10.6098 -10.6086 -10.6086 0.1076 0.1076 0.2415 0.2415 0.3010 0.3010 0.3495 0.3495 0.3861 0.3861 0.4171 0.4171 0.8213 0.8213 0.9516 0.9516 0.9704 0.9704 1.0262 1.0262 1.0605 1.0605 1.0870 1.0870 1.1354 1.1354 1.1652 1.1652 1.1906 1.1906 2.4690 2.4690 2.8036 2.8036 2.9520 2.9520 4.1277 4.1277 5.9071 5.9071 6.3970 6.3970 7.4289 7.4289 7.7734 7.7734 7.9220 7.9220 7.9956 7.9956 8.5554 8.5554 8.7063 8.7063 10.0581 10.0581 10.4135 10.4135 10.9095 10.9095 11.6044 11.6044 11.7973 11.7973 11.8839 11.8839 12.0707 12.0707 12.2881 12.2881 13.0736 13.0749 13.0934 13.0937 13.1938 13.2218 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 ( 8952 PWs) bands (ev): -31.5774 -31.5774 -31.5754 -31.5754 -31.5735 -31.5735 -12.8709 -12.8709 -12.8622 -12.8622 -12.8536 -12.8536 -12.5184 -12.5184 -12.5101 -12.5101 -12.5025 -12.5025 -12.4799 -12.4799 -12.4615 -12.4615 -12.4446 -12.4446 -12.0328 -12.0328 -11.9881 -11.9881 -11.7146 -11.7146 -11.7116 -11.7116 -11.6474 -11.6474 -11.6411 -11.6411 -11.0066 -11.0066 -10.9894 -10.9894 -10.9540 -10.9540 -10.6977 -10.6977 -10.6957 -10.6957 -10.6392 -10.6392 -10.6356 -10.6356 -10.6126 -10.6126 -10.6094 -10.6094 0.2297 0.2297 0.2605 0.2605 0.2854 0.2854 0.3429 0.3429 0.3545 0.3545 0.3966 0.3966 0.8401 0.8401 0.8868 0.8868 0.9729 0.9729 1.0209 1.0209 1.0351 1.0351 1.0788 1.0788 1.1306 1.1306 1.1552 1.1552 1.1875 1.1875 1.4284 1.4284 2.1283 2.1283 2.4961 2.4961 5.6011 5.6011 5.6562 5.6562 6.9749 6.9749 8.3135 8.3135 8.5709 8.5709 8.7232 8.7232 9.2081 9.2081 9.2291 9.2291 9.4066 9.4066 9.8980 9.8980 10.5395 10.5395 10.8493 10.8493 11.4561 11.4561 11.9197 11.9197 12.0498 12.0499 12.2726 12.2726 12.6318 12.6319 12.9365 12.9367 13.0204 13.0206 13.2112 13.2114 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 0.1182 0.1182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2710 ( 8960 PWs) bands (ev): -31.5773 -31.5773 -31.5753 -31.5753 -31.5734 -31.5734 -12.8717 -12.8713 -12.8629 -12.8628 -12.8548 -12.8545 -12.5207 -12.5187 -12.5120 -12.5109 -12.5024 -12.5017 -12.4804 -12.4791 -12.4627 -12.4626 -12.4477 -12.4469 -12.0323 -12.0323 -11.9882 -11.9881 -11.7142 -11.7137 -11.7121 -11.7107 -11.6470 -11.6461 -11.6429 -11.6420 -11.0056 -11.0056 -10.9898 -10.9897 -10.9539 -10.9539 -10.6973 -10.6972 -10.6956 -10.6955 -10.6387 -10.6383 -10.6369 -10.6364 -10.6122 -10.6116 -10.6096 -10.6090 0.1893 0.1926 0.2468 0.2580 0.2905 0.2969 0.3302 0.3324 0.3806 0.3873 0.3902 0.4080 0.8069 0.8347 0.9167 0.9322 0.9721 0.9770 1.0080 1.0154 1.0447 1.0581 1.0831 1.0924 1.1284 1.1294 1.1552 1.1583 1.1845 1.1868 1.6006 1.6049 2.2564 2.2585 2.5817 2.5818 5.6400 5.6401 5.7286 5.7312 6.6790 6.6800 7.6381 7.6382 8.3591 8.3601 8.4987 8.5230 8.6985 8.7075 8.8053 8.8126 9.2726 9.2782 10.7144 10.7250 10.7983 10.8153 10.8346 10.8662 11.5329 11.5653 11.5658 11.5784 12.1563 12.1807 12.2471 12.2624 12.5228 12.5325 12.7943 12.8092 12.8740 12.9022 13.0599 13.0880 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 0.5420 ( 8957 PWs) bands (ev): -31.5770 -31.5770 -31.5751 -31.5751 -31.5732 -31.5732 -12.8728 -12.8724 -12.8643 -12.8643 -12.8568 -12.8566 -12.5226 -12.5211 -12.5135 -12.5129 -12.5025 -12.5020 -12.4803 -12.4793 -12.4653 -12.4653 -12.4527 -12.4517 -12.0314 -12.0313 -11.9883 -11.9881 -11.7131 -11.7130 -11.7110 -11.7090 -11.6468 -11.6457 -11.6441 -11.6435 -11.0035 -11.0035 -10.9904 -10.9903 -10.9537 -10.9537 -10.6967 -10.6966 -10.6950 -10.6950 -10.6389 -10.6386 -10.6374 -10.6370 -10.6107 -10.6101 -10.6093 -10.6088 0.1310 0.1314 0.2515 0.2587 0.2950 0.2975 0.3284 0.3293 0.3829 0.4000 0.4111 0.4147 0.8189 0.8313 0.9399 0.9431 0.9709 0.9750 1.0096 1.0127 1.0608 1.0666 1.1008 1.1073 1.1276 1.1281 1.1599 1.1646 1.1818 1.1862 2.0892 2.0983 2.5849 2.5913 2.7690 2.7697 4.8210 4.8211 6.0921 6.0962 6.4974 6.5028 7.0629 7.0669 7.5968 7.6052 8.0429 8.0451 8.5621 8.5682 8.6379 8.6800 9.0449 9.0603 10.1309 10.1667 10.7441 10.7624 11.0280 11.0290 11.5728 11.5735 11.6057 11.6252 12.0617 12.0664 12.0836 12.0868 12.3355 12.3559 12.3936 12.3981 13.1031 13.1069 13.4399 13.4449 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 0.4330-0.8130 ( 8982 PWs) bands (ev): -31.5769 -31.5769 -31.5750 -31.5750 -31.5732 -31.5732 -12.8731 -12.8731 -12.8652 -12.8652 -12.8577 -12.8577 -12.5227 -12.5227 -12.5138 -12.5138 -12.5029 -12.5029 -12.4801 -12.4801 -12.4668 -12.4668 -12.4544 -12.4544 -12.0309 -12.0309 -11.9882 -11.9882 -11.7127 -11.7127 -11.7091 -11.7091 -11.6474 -11.6474 -11.6433 -11.6433 -11.0024 -11.0024 -10.9906 -10.9906 -10.9536 -10.9536 -10.6965 -10.6965 -10.6945 -10.6945 -10.6399 -10.6399 -10.6367 -10.6367 -10.6098 -10.6098 -10.6086 -10.6086 0.1073 0.1073 0.2566 0.2566 0.2967 0.2967 0.3285 0.3285 0.3911 0.3911 0.4179 0.4179 0.8323 0.8323 0.9425 0.9425 0.9702 0.9702 1.0141 1.0141 1.0667 1.0667 1.1108 1.1108 1.1286 1.1286 1.1650 1.1650 1.1844 1.1844 2.4375 2.4375 2.8716 2.8716 2.9519 2.9519 3.9986 3.9986 6.4781 6.4781 6.5336 6.5336 6.8825 6.8825 7.0280 7.0280 8.1103 8.1103 8.3072 8.3072 8.4353 8.4353 9.0763 9.0763 9.9599 9.9599 10.7304 10.7304 10.8410 10.8410 11.6625 11.6625 11.8258 11.8258 11.8859 11.8859 12.0940 12.0940 12.1659 12.1659 12.5478 12.5478 13.0564 13.0564 13.2147 13.2155 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.8707 ev ! total energy = -1015.40411677 Ry Harris-Foulkes estimate = -1015.40411677 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -347.58559289 Ry hartree contribution = 242.33314907 Ry xc contribution = -249.50459270 Ry ewald contribution = -660.64700650 Ry smearing contrib. (-TS) = -0.00007376 Ry convergence has been achieved in 9 iterations Writing output data file CaCdSn.save init_run : 9.21s CPU 10.99s WALL ( 1 calls) electrons : 251.48s CPU 269.22s WALL ( 1 calls) Called by init_run: wfcinit : 7.45s CPU 9.00s WALL ( 1 calls) potinit : 0.29s CPU 0.32s WALL ( 1 calls) Called by electrons: c_bands : 219.94s CPU 230.01s WALL ( 10 calls) sum_band : 26.89s CPU 29.13s WALL ( 10 calls) v_of_rho : 0.47s CPU 0.52s WALL ( 10 calls) v_h : 0.03s CPU 0.04s WALL ( 10 calls) v_xc : 0.44s CPU 0.48s WALL ( 10 calls) newd : 3.84s CPU 4.35s WALL ( 10 calls) mix_rho : 0.33s CPU 0.37s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.11s WALL ( 336 calls) cegterg : 216.98s CPU 226.96s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.98s WALL ( 160 calls) addusdens : 2.95s CPU 3.65s WALL ( 10 calls) Called by *egterg: h_psi : 120.46s CPU 127.90s WALL ( 1101 calls) s_psi : 12.44s CPU 12.74s WALL ( 1101 calls) g_psi : 0.08s CPU 0.08s WALL ( 925 calls) cdiaghg : 68.13s CPU 69.54s WALL ( 1069 calls) cegterg:over : 10.05s CPU 10.70s WALL ( 925 calls) cegterg:upda : 2.65s CPU 2.85s WALL ( 925 calls) cegterg:last : 1.15s CPU 1.20s WALL ( 170 calls) Called by h_psi: h_psi:vloc : 108.53s CPU 114.61s WALL ( 1101 calls) h_psi:vnl : 11.89s CPU 13.22s WALL ( 1101 calls) add_vuspsi : 5.79s CPU 6.15s WALL ( 1101 calls) General routines calbec : 7.88s CPU 9.10s WALL ( 1261 calls) fft : 1.73s CPU 1.86s WALL ( 304 calls) ffts : 0.14s CPU 0.14s WALL ( 80 calls) fftw : 127.06s CPU 129.11s WALL ( 296704 calls) interpolate : 0.44s CPU 0.45s WALL ( 80 calls) Parallel routines fft_scatter : 126.37s CPU 113.61s WALL ( 297088 calls) PWSCF : 4m32.06s CPU 5m10.14s WALL This run was terminated on: 20:32:34 29Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=