Program PWSCF v.5.4.0 starts on 11Apr2017 at 13:48:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 35 9 2400 865 129 Max 69 36 11 2407 877 134 Sum 4939 2527 721 173075 62647 9427 bravais-lattice index = 14 lattice parameter (alat) = 13.3830 a.u. unit-cell volume = 1271.8287 (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 = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.383039 celldm(2)= 1.000000 celldm(3)= 0.612680 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 0.612680 ) 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 1.632173 ) PseudoPot. # 1 for Sn read from file: /users/gautes/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. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Sn 14.00 118.71000 Sn( 1.00) Sc 11.00 44.95590 Sc( 1.00) Ag 11.00 107.86820 Ag( 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 0.2720289), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5440578), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8160867), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2720289), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5440578), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8160867), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2720289), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5440578), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8160867), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2720289), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5440578), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8160867), 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: 173075 G-vectors FFT dimensions: ( 90, 90, 54) Smooth grid: 62647 G-vectors FFT dimensions: ( 64, 64, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 236, 130) NL pseudopotentials 0.55 Mb ( 118, 306) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2402) G-vector shells 0.01 Mb ( 1220) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 236, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.21 Mb ( 306, 2, 130) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 107.98783, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.77E-05, avg # of iterations = 5.4 total cpu time spent up to now is 42.2 secs total energy = -1035.54916168 Ry Harris-Foulkes estimate = -1035.65376082 Ry estimated scf accuracy < 0.16337543 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 4.6 total cpu time spent up to now is 61.2 secs total energy = -1035.55026278 Ry Harris-Foulkes estimate = -1035.66859010 Ry estimated scf accuracy < 0.24375164 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 4.6 total cpu time spent up to now is 76.7 secs total energy = -1035.59973553 Ry Harris-Foulkes estimate = -1035.62172704 Ry estimated scf accuracy < 0.05401471 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 4.9 total cpu time spent up to now is 89.8 secs total energy = -1035.61129353 Ry Harris-Foulkes estimate = -1035.61393224 Ry estimated scf accuracy < 0.00721816 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-06, avg # of iterations = 5.2 total cpu time spent up to now is 105.6 secs total energy = -1035.61266120 Ry Harris-Foulkes estimate = -1035.61271187 Ry estimated scf accuracy < 0.00015933 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 5.6 total cpu time spent up to now is 123.6 secs total energy = -1035.61271242 Ry Harris-Foulkes estimate = -1035.61271938 Ry estimated scf accuracy < 0.00001409 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 3.6 total cpu time spent up to now is 136.7 secs total energy = -1035.61271681 Ry Harris-Foulkes estimate = -1035.61271808 Ry estimated scf accuracy < 0.00000322 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 3.6 total cpu time spent up to now is 149.7 secs total energy = -1035.61271748 Ry Harris-Foulkes estimate = -1035.61271750 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 5.0 total cpu time spent up to now is 166.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7771 PWs) bands (ev): -37.7827 -37.7827 -37.7748 -37.7748 -37.7748 -37.7748 -16.7522 -16.7522 -16.7518 -16.7518 -16.7237 -16.7237 -16.2681 -16.2681 -16.2562 -16.2562 -16.2498 -16.2498 -16.2348 -16.2348 -16.2029 -16.2029 -16.1812 -16.1812 -9.5489 -9.5489 -9.5128 -9.5128 -9.3074 -9.3074 -9.2962 -9.2962 -9.2676 -9.2676 -9.2570 -9.2570 -8.5230 -8.5230 -8.5070 -8.5070 -8.4718 -8.4718 -8.2880 -8.2880 -8.2737 -8.2737 -8.2522 -8.2522 -8.2426 -8.2426 -8.2355 -8.2355 -8.2222 -8.2222 2.5470 2.5470 4.1118 4.1118 4.6012 4.6012 6.1626 6.1626 6.3705 6.3705 6.4787 6.4787 6.5269 6.5269 6.7193 6.7193 6.8448 6.8448 7.0393 7.0393 7.1098 7.1098 7.1695 7.1695 7.3012 7.3012 7.3381 7.3381 7.4478 7.4478 7.5248 7.5248 7.6968 7.6968 8.3346 8.3346 8.4153 8.4153 8.7300 8.7300 9.1761 9.1761 9.2791 9.2791 11.0715 11.0715 11.2393 11.2393 11.8289 11.8289 12.6431 12.6431 12.6754 12.6754 12.8595 12.8595 12.9694 12.9694 13.0080 13.0080 13.0186 13.0186 13.6404 13.6404 13.8368 13.8368 14.0527 14.0527 14.0692 14.0692 14.4531 14.4531 14.7978 14.7978 15.1456 15.1456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2720 ( 7825 PWs) bands (ev): -37.7825 -37.7825 -37.7747 -37.7747 -37.7747 -37.7747 -16.7531 -16.7529 -16.7520 -16.7520 -16.7250 -16.7250 -16.2691 -16.2691 -16.2555 -16.2555 -16.2512 -16.2510 -16.2362 -16.2362 -16.2048 -16.2048 -16.1818 -16.1816 -9.5480 -9.5480 -9.5134 -9.5124 -9.3067 -9.3060 -9.2977 -9.2965 -9.2651 -9.2651 -9.2582 -9.2582 -8.5207 -8.5207 -8.5081 -8.5075 -8.4715 -8.4715 -8.2872 -8.2872 -8.2741 -8.2741 -8.2508 -8.2498 -8.2461 -8.2452 -8.2322 -8.2322 -8.2219 -8.2219 2.7481 2.7481 4.1531 4.1531 4.6136 4.6136 6.1783 6.1783 6.3907 6.4042 6.5035 6.5035 6.5490 6.5490 6.6391 6.7982 6.9091 6.9091 7.0170 7.0170 7.0931 7.1439 7.1439 7.2823 7.3208 7.3208 7.3425 7.3507 7.4423 7.4423 7.5285 7.5305 7.7395 7.7395 8.3941 8.3941 8.4985 8.5010 8.7342 8.7342 9.4077 9.4077 9.4860 9.5040 9.8388 9.8388 10.9162 10.9162 12.0140 12.0140 12.1638 12.1638 12.2546 12.2565 12.7372 12.7372 12.7652 12.7660 12.9792 12.9792 13.3530 13.3530 13.3613 13.3703 13.8578 13.8578 13.8757 13.8816 13.8816 13.8853 14.4262 14.4262 14.5416 14.5416 15.0073 15.0074 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 0.9999 0.9999 0.8985 0.8850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5441 ( 7824 PWs) bands (ev): -37.7823 -37.7823 -37.7745 -37.7745 -37.7745 -37.7745 -16.7546 -16.7544 -16.7524 -16.7524 -16.7275 -16.7275 -16.2712 -16.2712 -16.2541 -16.2541 -16.2537 -16.2535 -16.2389 -16.2389 -16.2083 -16.2083 -16.1825 -16.1824 -9.5461 -9.5461 -9.5133 -9.5123 -9.3047 -9.3043 -9.2992 -9.2978 -9.2611 -9.2611 -9.2593 -9.2593 -8.5160 -8.5160 -8.5095 -8.5088 -8.4709 -8.4709 -8.2857 -8.2857 -8.2744 -8.2744 -8.2521 -8.2511 -8.2469 -8.2461 -8.2256 -8.2256 -8.2209 -8.2209 3.2826 3.2826 4.1680 4.1680 4.6397 4.6397 6.1869 6.1869 6.4313 6.4476 6.5767 6.5788 6.5788 6.6263 6.6263 6.6648 6.8494 6.8494 7.0862 7.0862 7.1942 7.1942 7.3110 7.3113 7.3488 7.3488 7.4156 7.4664 7.4664 7.4894 7.5456 7.5778 7.8214 7.8214 8.4337 8.4337 8.6556 8.6556 8.7602 8.7602 8.7747 8.7867 9.9805 9.9805 10.0654 10.0760 10.3980 10.3980 10.6257 10.6257 11.1358 11.1358 11.2407 11.2692 12.8522 12.8522 12.8782 12.8807 13.4269 13.4269 13.4714 13.4771 13.4779 13.4779 13.6011 13.6011 13.6021 13.6118 14.1551 14.1551 14.3376 14.3376 14.6804 14.6804 14.6929 14.6980 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 0.0000-0.8161 ( 7890 PWs) bands (ev): -37.7822 -37.7822 -37.7744 -37.7744 -37.7744 -37.7744 -16.7554 -16.7554 -16.7527 -16.7527 -16.7288 -16.7288 -16.2723 -16.2723 -16.2550 -16.2550 -16.2535 -16.2535 -16.2402 -16.2402 -16.2101 -16.2101 -16.1829 -16.1829 -9.5453 -9.5453 -9.5128 -9.5128 -9.3041 -9.3041 -9.2990 -9.2990 -9.2621 -9.2621 -9.2570 -9.2570 -8.5137 -8.5137 -8.5099 -8.5099 -8.4707 -8.4707 -8.2852 -8.2852 -8.2745 -8.2745 -8.2547 -8.2547 -8.2447 -8.2447 -8.2229 -8.2229 -8.2201 -8.2201 3.8363 3.8363 3.9379 3.9379 4.6536 4.6536 6.1813 6.1813 6.4539 6.4539 6.5713 6.5713 6.5917 6.5917 6.7937 6.7937 6.7938 6.7938 7.0326 7.0326 7.1174 7.1174 7.3370 7.3370 7.3670 7.3670 7.4990 7.4990 7.5183 7.5183 7.5564 7.5564 7.6196 7.6196 8.4916 8.4916 8.7814 8.7814 8.9675 8.9675 9.1024 9.1024 9.4278 9.4278 10.3595 10.3595 10.4428 10.4428 10.5001 10.5001 10.5658 10.5658 10.6117 10.6117 12.7593 12.7593 12.7734 12.7734 13.3768 13.3768 13.4153 13.4153 13.5787 13.5787 13.5821 13.5821 13.6819 13.6819 14.2525 14.2525 14.2803 14.2803 14.2891 14.2891 14.3934 14.3934 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 ( 7812 PWs) bands (ev): -37.7817 -37.7817 -37.7758 -37.7758 -37.7748 -37.7748 -16.7520 -16.7515 -16.7483 -16.7476 -16.7272 -16.7271 -16.2662 -16.2648 -16.2554 -16.2514 -16.2481 -16.2457 -16.2356 -16.2355 -16.2061 -16.2054 -16.1878 -16.1873 -9.5489 -9.5489 -9.5127 -9.5127 -9.3061 -9.3060 -9.2977 -9.2977 -9.2662 -9.2662 -9.2583 -9.2583 -8.5229 -8.5229 -8.5070 -8.5070 -8.4715 -8.4715 -8.2863 -8.2863 -8.2758 -8.2758 -8.2510 -8.2509 -8.2441 -8.2439 -8.2335 -8.2334 -8.2238 -8.2237 2.7723 2.7724 3.9804 3.9828 4.3681 4.3712 6.1812 6.1817 6.3132 6.3215 6.4750 6.4944 6.6081 6.6673 6.6801 6.7092 6.7948 6.8161 6.8506 6.9229 7.0382 7.0959 7.1058 7.1615 7.1888 7.2321 7.3301 7.3356 7.4498 7.4701 7.4902 7.5105 7.6052 7.6312 7.8627 7.9917 8.0929 8.1383 9.0652 9.1377 10.0289 10.0622 10.5165 10.5201 11.0898 11.0918 11.2978 11.3016 11.5828 11.5869 12.0979 12.1191 12.2957 12.3114 12.4493 12.4527 12.8051 12.8105 12.9583 12.9638 13.2276 13.2292 13.9960 13.9977 14.0872 14.0874 14.1362 14.1447 14.3390 14.3394 14.3875 14.4038 14.6692 14.6759 14.8378 14.8658 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 0.3018 0.1198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2720 ( 7823 PWs) bands (ev): -37.7815 -37.7815 -37.7757 -37.7757 -37.7747 -37.7747 -16.7526 -16.7521 -16.7488 -16.7482 -16.7283 -16.7282 -16.2671 -16.2657 -16.2556 -16.2519 -16.2483 -16.2461 -16.2371 -16.2370 -16.2078 -16.2070 -16.1883 -16.1878 -9.5480 -9.5479 -9.5131 -9.5121 -9.3055 -9.3050 -9.2988 -9.2979 -9.2641 -9.2641 -9.2591 -9.2589 -8.5206 -8.5206 -8.5080 -8.5074 -8.4712 -8.4712 -8.2857 -8.2856 -8.2761 -8.2758 -8.2500 -8.2493 -8.2465 -8.2458 -8.2306 -8.2306 -8.2232 -8.2229 2.9615 2.9618 4.0512 4.0532 4.4121 4.4143 6.1159 6.1271 6.3984 6.4093 6.5128 6.5323 6.5937 6.6200 6.7292 6.7461 6.8662 6.8742 6.9079 6.9667 7.0247 7.0806 7.1585 7.1751 7.2541 7.2990 7.3179 7.3265 7.4321 7.4656 7.4883 7.5069 7.6037 7.6237 7.9157 8.0367 8.2016 8.2304 9.0968 9.1652 9.9149 9.9600 10.2488 10.2864 10.6182 10.6258 10.8262 10.8414 11.2961 11.3084 11.8225 11.8539 12.0503 12.0933 12.7201 12.7437 12.9407 12.9418 13.0306 13.0550 13.1801 13.1849 13.6377 13.6411 13.7735 13.7778 14.0572 14.0667 14.4004 14.4057 14.4805 14.4886 14.6912 14.6947 14.8749 14.8869 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 0.5441 ( 7821 PWs) bands (ev): -37.7813 -37.7813 -37.7755 -37.7755 -37.7745 -37.7745 -16.7537 -16.7533 -16.7497 -16.7492 -16.7305 -16.7304 -16.2688 -16.2677 -16.2565 -16.2538 -16.2478 -16.2465 -16.2400 -16.2399 -16.2108 -16.2100 -16.1892 -16.1887 -9.5461 -9.5460 -9.5130 -9.5120 -9.3039 -9.3036 -9.2998 -9.2987 -9.2609 -9.2608 -9.2595 -9.2593 -8.5158 -8.5158 -8.5094 -8.5088 -8.4706 -8.4706 -8.2845 -8.2843 -8.2761 -8.2759 -8.2511 -8.2505 -8.2474 -8.2466 -8.2250 -8.2247 -8.2214 -8.2212 3.4549 3.4555 4.1479 4.1485 4.5035 4.5043 6.0554 6.0617 6.4741 6.4892 6.5485 6.6059 6.6412 6.6588 6.6720 6.7475 6.8460 6.8751 7.0251 7.0645 7.1400 7.1795 7.1973 7.2749 7.3178 7.3478 7.3810 7.4324 7.4591 7.4768 7.5596 7.5807 7.6428 7.6603 8.0387 8.1153 8.4545 8.4954 8.5892 8.6019 9.3734 9.4623 9.9167 9.9195 10.2806 10.3200 10.5182 10.6126 10.8998 10.9334 11.1592 11.2204 11.3165 11.3685 12.9017 12.9105 13.1051 13.1285 13.1576 13.1600 13.3764 13.3935 13.4732 13.4959 13.6714 13.6848 13.8243 13.8357 14.1706 14.1750 14.5989 14.6026 14.6815 14.6898 14.7929 14.7983 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 0.2887-0.8161 ( 7806 PWs) bands (ev): -37.7812 -37.7812 -37.7754 -37.7754 -37.7744 -37.7744 -16.7543 -16.7539 -16.7502 -16.7497 -16.7316 -16.7315 -16.2697 -16.2687 -16.2571 -16.2550 -16.2473 -16.2465 -16.2415 -16.2414 -16.2123 -16.2114 -16.1896 -16.1891 -9.5451 -9.5451 -9.5124 -9.5124 -9.3033 -9.3032 -9.2995 -9.2994 -9.2614 -9.2613 -9.2575 -9.2575 -8.5134 -8.5134 -8.5097 -8.5097 -8.4702 -8.4702 -8.2839 -8.2838 -8.2759 -8.2759 -8.2532 -8.2532 -8.2457 -8.2457 -8.2223 -8.2222 -8.2202 -8.2202 3.9534 3.9535 3.9943 3.9948 4.5521 4.5534 6.0361 6.0395 6.4896 6.5066 6.5399 6.5575 6.6227 6.6941 6.7333 6.7604 6.8960 6.9153 7.0368 7.0578 7.1447 7.1474 7.1830 7.2811 7.3954 7.4358 7.4488 7.4589 7.5102 7.5406 7.6222 7.6498 7.6943 7.7013 7.9021 7.9771 8.1478 8.2882 9.0005 9.0341 9.1556 9.1614 9.7585 9.8484 9.8761 9.8968 10.3902 10.4863 10.6345 10.7111 10.9018 10.9513 11.1877 11.1936 12.9337 12.9468 13.0795 13.1048 13.3148 13.3152 13.4229 13.4309 13.5082 13.5089 13.7379 13.7446 13.7927 13.7976 14.2257 14.2276 14.2611 14.2676 14.2777 14.2808 14.8686 14.8769 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 ( 7846 PWs) bands (ev): -37.7800 -37.7800 -37.7774 -37.7774 -37.7748 -37.7748 -16.7515 -16.7515 -16.7416 -16.7416 -16.7329 -16.7329 -16.2627 -16.2627 -16.2518 -16.2518 -16.2456 -16.2456 -16.2288 -16.2288 -16.2140 -16.2140 -16.1935 -16.1935 -9.5489 -9.5489 -9.5125 -9.5125 -9.3039 -9.3039 -9.3001 -9.3001 -9.2640 -9.2640 -9.2604 -9.2604 -8.5229 -8.5229 -8.5070 -8.5070 -8.4712 -8.4712 -8.2836 -8.2836 -8.2789 -8.2789 -8.2491 -8.2491 -8.2458 -8.2458 -8.2305 -8.2305 -8.2262 -8.2262 3.2290 3.2290 3.5709 3.5709 4.1810 4.1810 6.1960 6.1960 6.2713 6.2713 6.4219 6.4219 6.5027 6.5027 6.6558 6.6558 6.7766 6.7766 6.9884 6.9884 7.0669 7.0669 7.1772 7.1772 7.2457 7.2457 7.3848 7.3848 7.3946 7.3946 7.5183 7.5183 7.5812 7.5812 7.6376 7.6376 7.9690 7.9690 10.0267 10.0267 10.4225 10.4225 11.0401 11.0401 11.0896 11.0896 11.5332 11.5332 11.6279 11.6279 11.7360 11.7360 11.8785 11.8785 12.2946 12.2946 12.5232 12.5232 12.9354 12.9354 13.6067 13.6067 13.7581 13.7581 14.1315 14.1315 14.3905 14.3905 14.4501 14.4501 14.5984 14.5984 14.7582 14.7582 14.8915 14.8915 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 0.3181 0.3181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2720 ( 7824 PWs) bands (ev): -37.7799 -37.7799 -37.7773 -37.7773 -37.7747 -37.7747 -16.7521 -16.7520 -16.7423 -16.7423 -16.7338 -16.7336 -16.2637 -16.2629 -16.2531 -16.2523 -16.2463 -16.2462 -16.2303 -16.2294 -16.2148 -16.2147 -16.1944 -16.1944 -9.5479 -9.5479 -9.5129 -9.5119 -9.3035 -9.3033 -9.3005 -9.3001 -9.2629 -9.2622 -9.2608 -9.2599 -8.5205 -8.5205 -8.5079 -8.5074 -8.4709 -8.4709 -8.2833 -8.2829 -8.2790 -8.2787 -8.2488 -8.2485 -8.2471 -8.2468 -8.2286 -8.2279 -8.2255 -8.2244 3.3780 3.3789 3.7185 3.7193 4.2350 4.2385 6.0323 6.0565 6.4198 6.4249 6.4523 6.4828 6.5210 6.5485 6.6099 6.7586 6.8273 6.8506 6.9769 6.9937 7.0911 7.1725 7.1943 7.2204 7.2311 7.2843 7.3473 7.3774 7.3999 7.4457 7.4985 7.5220 7.5857 7.5919 7.6205 7.6583 8.0217 8.0329 9.8642 9.8794 10.3214 10.3431 10.4742 10.4963 10.6104 10.6525 11.1343 11.2306 11.2454 11.2689 11.6345 11.6682 11.7233 11.7303 12.7034 12.7145 12.7227 12.7317 13.0855 13.0943 13.4281 13.4456 13.5157 13.5231 13.9869 13.9926 14.2808 14.2837 14.4841 14.4957 14.6125 14.6155 14.8364 14.8465 14.8644 14.8670 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 0.5441 ( 7824 PWs) bands (ev): -37.7797 -37.7797 -37.7771 -37.7771 -37.7745 -37.7745 -16.7532 -16.7531 -16.7438 -16.7437 -16.7357 -16.7354 -16.2651 -16.2643 -16.2549 -16.2542 -16.2480 -16.2479 -16.2323 -16.2314 -16.2163 -16.2161 -16.1960 -16.1960 -9.5460 -9.5460 -9.5128 -9.5118 -9.3026 -9.3025 -9.3009 -9.3002 -9.2607 -9.2602 -9.2600 -9.2593 -8.5157 -8.5157 -8.5093 -8.5087 -8.4703 -8.4703 -8.2825 -8.2821 -8.2788 -8.2784 -8.2497 -8.2495 -8.2482 -8.2477 -8.2242 -8.2232 -8.2226 -8.2217 3.7345 3.7366 4.0658 4.0674 4.3346 4.3402 5.8965 5.9110 6.4859 6.4869 6.4980 6.5047 6.5886 6.6718 6.7184 6.7874 6.8564 6.8734 7.0986 7.1015 7.1154 7.2169 7.2366 7.2917 7.3121 7.3737 7.3824 7.4308 7.4619 7.5110 7.5306 7.5681 7.5893 7.6211 7.7048 7.7120 8.3653 8.3712 8.7797 8.8045 9.3089 9.3319 9.8944 9.9186 10.5809 10.6087 10.8111 10.8536 11.0510 11.0903 11.0961 11.1560 11.5711 11.5919 12.8722 12.8876 13.0605 13.0606 13.2386 13.2465 13.3782 13.3976 13.6947 13.7133 13.7255 13.7379 14.0318 14.0438 14.0687 14.0710 14.5161 14.5196 14.8652 14.8728 14.9367 14.9424 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 = 0.0000-0.5774-0.8161 ( 7816 PWs) bands (ev): -37.7796 -37.7796 -37.7770 -37.7770 -37.7744 -37.7744 -16.7536 -16.7536 -16.7445 -16.7445 -16.7365 -16.7365 -16.2655 -16.2655 -16.2556 -16.2556 -16.2488 -16.2488 -16.2327 -16.2327 -16.2169 -16.2169 -16.1967 -16.1967 -9.5450 -9.5450 -9.5122 -9.5122 -9.3022 -9.3022 -9.3005 -9.3005 -9.2603 -9.2603 -9.2585 -9.2585 -8.5133 -8.5133 -8.5096 -8.5096 -8.4700 -8.4700 -8.2818 -8.2818 -8.2783 -8.2783 -8.2510 -8.2510 -8.2476 -8.2476 -8.2215 -8.2215 -8.2206 -8.2206 3.9691 3.9691 4.2801 4.2801 4.3646 4.3646 5.8466 5.8466 6.4884 6.4884 6.5216 6.5216 6.5822 6.5822 6.7933 6.7933 6.9283 6.9283 7.1235 7.1235 7.2072 7.2072 7.3560 7.3560 7.4220 7.4220 7.4573 7.4573 7.5658 7.5658 7.5907 7.5907 7.6961 7.6961 7.8544 7.8544 7.8724 7.8724 8.7579 8.7579 8.8786 8.8786 9.5629 9.5629 10.4027 10.4027 10.6623 10.6623 10.8177 10.8177 11.0590 11.0590 11.4567 11.4567 13.1458 13.1458 13.1732 13.1732 13.3182 13.3182 13.5071 13.5071 13.5230 13.5230 13.9148 13.9148 13.9634 13.9634 14.1436 14.1436 14.2308 14.2308 14.3525 14.3525 14.8647 14.8647 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 ( 7851 PWs) bands (ev): -37.7800 -37.7800 -37.7774 -37.7774 -37.7748 -37.7748 -16.7513 -16.7513 -16.7420 -16.7420 -16.7327 -16.7327 -16.2615 -16.2615 -16.2540 -16.2540 -16.2450 -16.2450 -16.2293 -16.2293 -16.2123 -16.2123 -16.1943 -16.1943 -9.5489 -9.5489 -9.5125 -9.5125 -9.3038 -9.3038 -9.3002 -9.3002 -9.2640 -9.2640 -9.2604 -9.2604 -8.5229 -8.5229 -8.5070 -8.5070 -8.4712 -8.4712 -8.2836 -8.2836 -8.2789 -8.2789 -8.2491 -8.2491 -8.2458 -8.2458 -8.2305 -8.2305 -8.2262 -8.2262 3.1575 3.1575 3.7870 3.7870 4.0278 4.0278 6.1975 6.1975 6.2405 6.2405 6.4341 6.4341 6.5569 6.5569 6.6662 6.6662 6.7398 6.7398 6.8045 6.8045 7.1095 7.1095 7.1426 7.1426 7.2310 7.2310 7.3192 7.3192 7.4309 7.4309 7.5131 7.5131 7.6172 7.6172 7.6356 7.6356 8.8562 8.8562 9.0044 9.0044 10.3210 10.3210 11.1819 11.1819 11.3269 11.3269 11.4060 11.4060 11.5650 11.5650 11.9021 11.9021 12.0503 12.0503 12.1770 12.1770 12.6571 12.6571 12.8462 12.8462 13.5753 13.5753 13.9424 13.9424 14.0067 14.0067 14.4244 14.4244 14.4970 14.4970 14.6578 14.6578 14.7035 14.7035 14.9085 14.9085 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2720 ( 7827 PWs) bands (ev): -37.7799 -37.7799 -37.7773 -37.7773 -37.7747 -37.7747 -16.7519 -16.7518 -16.7426 -16.7426 -16.7336 -16.7335 -16.2624 -16.2619 -16.2549 -16.2547 -16.2458 -16.2457 -16.2306 -16.2300 -16.2132 -16.2132 -16.1952 -16.1952 -9.5479 -9.5479 -9.5129 -9.5120 -9.3035 -9.3033 -9.3005 -9.3001 -9.2629 -9.2624 -9.2604 -9.2601 -8.5205 -8.5205 -8.5079 -8.5074 -8.4709 -8.4709 -8.2833 -8.2831 -8.2789 -8.2788 -8.2488 -8.2485 -8.2471 -8.2468 -8.2285 -8.2281 -8.2252 -8.2246 3.3174 3.3180 3.8960 3.8970 4.1203 4.1204 6.0333 6.0440 6.3998 6.4264 6.4577 6.5172 6.5387 6.5916 6.6683 6.7197 6.7749 6.7994 6.8737 6.8761 7.0430 7.1448 7.1553 7.2085 7.2414 7.2685 7.2929 7.3013 7.4180 7.4286 7.5016 7.5130 7.5916 7.6124 7.6360 7.6472 8.9568 8.9667 9.0471 9.0481 10.1364 10.1552 10.4353 10.4577 10.7004 10.7103 11.1545 11.1643 11.3932 11.4180 11.6186 11.6246 11.8849 11.8934 12.6438 12.6573 12.8037 12.8045 13.0491 13.0516 13.4204 13.4225 13.7069 13.7115 13.8420 13.8441 14.2573 14.2588 14.5958 14.6123 14.6967 14.6968 14.7546 14.7563 14.8534 14.8649 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 0.5441 ( 7801 PWs) bands (ev): -37.7797 -37.7797 -37.7771 -37.7771 -37.7745 -37.7745 -16.7529 -16.7529 -16.7440 -16.7440 -16.7355 -16.7353 -16.2638 -16.2634 -16.2566 -16.2562 -16.2475 -16.2474 -16.2326 -16.2319 -16.2147 -16.2146 -16.1968 -16.1967 -9.5459 -9.5459 -9.5127 -9.5118 -9.3026 -9.3025 -9.3008 -9.3002 -9.2608 -9.2603 -9.2597 -9.2594 -8.5157 -8.5157 -8.5093 -8.5087 -8.4703 -8.4703 -8.2824 -8.2822 -8.2786 -8.2784 -8.2497 -8.2495 -8.2481 -8.2476 -8.2239 -8.2236 -8.2223 -8.2218 3.7059 3.7074 4.1237 4.1256 4.3200 4.3201 5.8985 5.9042 6.4851 6.4862 6.5155 6.5634 6.6605 6.6642 6.7366 6.7783 6.8246 6.8653 6.9574 6.9790 7.1495 7.1764 7.2202 7.2469 7.3032 7.3032 7.3501 7.4066 7.4138 7.5001 7.5533 7.5555 7.6042 7.6060 7.6708 7.6808 8.6554 8.6566 9.1768 9.1783 9.4642 9.4655 9.6407 9.6527 9.9394 9.9486 10.7994 10.8256 11.0824 11.0934 11.1683 11.1864 11.7690 11.7771 13.0153 13.0221 13.0935 13.0971 13.2467 13.2507 13.3213 13.3271 13.6759 13.6767 13.7040 13.7071 13.9456 13.9500 14.1951 14.2037 14.4345 14.4348 14.8136 14.8139 15.0129 15.0170 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 0.4330-0.8161 ( 7836 PWs) bands (ev): -37.7796 -37.7796 -37.7770 -37.7770 -37.7744 -37.7744 -16.7535 -16.7535 -16.7448 -16.7448 -16.7364 -16.7364 -16.2644 -16.2644 -16.2573 -16.2573 -16.2484 -16.2484 -16.2332 -16.2332 -16.2154 -16.2154 -16.1975 -16.1975 -9.5450 -9.5450 -9.5123 -9.5123 -9.3022 -9.3022 -9.3005 -9.3005 -9.2603 -9.2603 -9.2586 -9.2586 -8.5133 -8.5133 -8.5097 -8.5097 -8.4700 -8.4700 -8.2819 -8.2819 -8.2783 -8.2783 -8.2510 -8.2510 -8.2477 -8.2477 -8.2215 -8.2215 -8.2206 -8.2206 3.9690 3.9690 4.2257 4.2257 4.4289 4.4289 5.8447 5.8447 6.4998 6.4998 6.5429 6.5429 6.6271 6.6271 6.8127 6.8127 6.9102 6.9102 7.0394 7.0394 7.1852 7.1852 7.2461 7.2461 7.3931 7.3931 7.4668 7.4668 7.5664 7.5664 7.6023 7.6023 7.7223 7.7223 7.7935 7.7935 7.8659 7.8659 8.9058 8.9058 9.2764 9.2764 9.6317 9.6317 9.9516 9.9516 10.5757 10.5757 10.6816 10.6816 10.9388 10.9388 11.8139 11.8139 13.1288 13.1288 13.2349 13.2349 13.3958 13.3958 13.4157 13.4157 13.6547 13.6547 13.7149 13.7149 13.9458 13.9458 14.1074 14.1074 14.2439 14.2439 14.3410 14.3410 15.1438 15.1440 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 the Fermi energy is 12.2843 ev ! total energy = -1035.61271751 Ry Harris-Foulkes estimate = -1035.61271752 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -271.40549582 Ry hartree contribution = 213.85369839 Ry xc contribution = -264.09016120 Ry ewald contribution = -713.97064385 Ry smearing contrib. (-TS) = -0.00011503 Ry convergence has been achieved in 9 iterations Writing output data file ScAgSn.save init_run : 10.58s CPU 5.65s WALL ( 1 calls) electrons : 221.04s CPU 157.76s WALL ( 1 calls) Called by init_run: wfcinit : 8.79s CPU 4.64s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 181.37s CPU 136.87s WALL ( 10 calls) sum_band : 33.66s CPU 17.81s WALL ( 10 calls) v_of_rho : 0.31s CPU 0.17s WALL ( 10 calls) v_h : 0.04s CPU 0.01s WALL ( 10 calls) v_xc : 0.27s CPU 0.15s WALL ( 10 calls) newd : 5.66s CPU 2.90s WALL ( 10 calls) mix_rho : 0.30s CPU 0.15s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.13s WALL ( 336 calls) cegterg : 177.73s CPU 134.94s WALL ( 160 calls) Called by sum_band: sum_band:bec : 5.62s CPU 2.84s WALL ( 160 calls) addusdens : 1.92s CPU 1.15s WALL ( 10 calls) Called by *egterg: h_psi : 114.00s CPU 75.25s WALL ( 897 calls) s_psi : 7.38s CPU 4.97s WALL ( 897 calls) g_psi : 0.07s CPU 0.06s WALL ( 721 calls) cdiaghg : 51.83s CPU 48.77s WALL ( 865 calls) cegterg:over : 4.45s CPU 4.31s WALL ( 721 calls) cegterg:upda : 3.49s CPU 2.67s WALL ( 721 calls) cegterg:last : 0.82s CPU 0.86s WALL ( 162 calls) cdiaghg:chol : 1.61s CPU 1.62s WALL ( 865 calls) cdiaghg:inve : 1.36s CPU 1.23s WALL ( 865 calls) cdiaghg:para : 3.30s CPU 3.12s WALL ( 1730 calls) Called by h_psi: h_psi:vloc : 99.04s CPU 65.21s WALL ( 897 calls) h_psi:vnl : 14.86s CPU 9.97s WALL ( 897 calls) add_vuspsi : 8.72s CPU 5.76s WALL ( 897 calls) General routines calbec : 9.15s CPU 5.76s WALL ( 1057 calls) fft : 0.95s CPU 0.52s WALL ( 304 calls) ffts : 0.16s CPU 0.07s WALL ( 80 calls) fftw : 116.89s CPU 74.24s WALL ( 285896 calls) interpolate : 0.27s CPU 0.16s WALL ( 80 calls) Parallel routines fft_scatter : 97.87s CPU 63.32s WALL ( 286280 calls) PWSCF : 4m 0.62s CPU 2m53.83s WALL This run was terminated on: 13:51: 5 11Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=