Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:35 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 48 13 4343 3376 487 Max 58 49 14 4352 3400 495 Sum 2053 1735 475 156391 121959 17641 bravais-lattice index = 14 lattice parameter (alat) = 11.6823 a.u. unit-cell volume = 2893.9405 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 217.0000 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)= 11.682286 celldm(2)= 1.000000 celldm(3)= 2.095924 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 2.095924 ) 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 0.477117 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 S 6.00 32.06500 S( 1.00) In 13.00 114.81800 In( 1.00) Ag 11.00 107.86820 Ag( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0479618 ) 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0479618 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0479618 ) isym = 7 inversion 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0479618 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0479618 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0479618 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 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' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1590389), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1590389), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1590389), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1590389), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1590389), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.1590389), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.1590389), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 156391 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 121959 G-vectors FFT dimensions: ( 54, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.28 Mb ( 888, 168) NL pseudopotentials 4.61 Mb ( 444, 680) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4347) G-vector shells 0.02 Mb ( 2014) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.11 Mb ( 888, 672) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 3.49 Mb ( 680, 2, 168) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 139.99232, renormalised to 140.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 84.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 42.7 secs total energy = -756.52356296 Ry Harris-Foulkes estimate = -756.92592681 Ry estimated scf accuracy < 0.68487186 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-04, avg # of iterations = 4.2 total cpu time spent up to now is 63.7 secs total energy = -756.57737107 Ry Harris-Foulkes estimate = -756.90687100 Ry estimated scf accuracy < 0.63226664 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 2.0 total cpu time spent up to now is 79.7 secs total energy = -756.73311127 Ry Harris-Foulkes estimate = -756.76605587 Ry estimated scf accuracy < 0.07408063 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-05, avg # of iterations = 3.8 total cpu time spent up to now is 97.9 secs total energy = -756.74919207 Ry Harris-Foulkes estimate = -756.75237711 Ry estimated scf accuracy < 0.00607901 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.34E-06, avg # of iterations = 6.0 total cpu time spent up to now is 119.4 secs total energy = -756.75078101 Ry Harris-Foulkes estimate = -756.75140300 Ry estimated scf accuracy < 0.00126118 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.01E-07, avg # of iterations = 3.5 total cpu time spent up to now is 136.4 secs total energy = -756.75106563 Ry Harris-Foulkes estimate = -756.75107948 Ry estimated scf accuracy < 0.00002780 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 155.9 secs total energy = -756.75107694 Ry Harris-Foulkes estimate = -756.75108080 Ry estimated scf accuracy < 0.00000814 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-09, avg # of iterations = 2.2 total cpu time spent up to now is 171.6 secs total energy = -756.75107903 Ry Harris-Foulkes estimate = -756.75107946 Ry estimated scf accuracy < 0.00000132 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-10, avg # of iterations = 3.1 total cpu time spent up to now is 188.1 secs total energy = -756.75107936 Ry Harris-Foulkes estimate = -756.75107935 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 3.1 total cpu time spent up to now is 207.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15245 PWs) bands (ev): -9.9913 -9.9913 -9.9131 -9.9131 -8.9229 -8.9229 -8.8676 -8.8676 -8.8674 -8.8674 -8.8663 -8.8663 -8.8654 -8.8654 -8.7822 -8.7822 -8.0928 -8.0928 -8.0910 -8.0910 -8.0826 -8.0826 -8.0820 -8.0820 -7.8943 -7.8943 -7.8939 -7.8939 -6.6747 -6.6747 -6.6724 -6.6724 -6.6709 -6.6709 -6.6690 -6.6690 -6.3231 -6.3231 -6.3118 -6.3118 -6.3109 -6.3109 -6.2987 -6.2987 -4.1863 -4.1863 -3.9836 -3.9836 -2.3505 -2.3505 -2.1821 -2.1821 -1.0797 -1.0797 -0.8570 -0.8570 0.4408 0.4408 0.4476 0.4476 0.5634 0.5634 0.5734 0.5734 0.7441 0.7441 0.7516 0.7516 0.7958 0.7958 0.8040 0.8040 1.9871 1.9871 2.0841 2.0841 2.4581 2.4581 2.5253 2.5253 2.5484 2.5484 2.5706 2.5706 2.6499 2.6499 3.1440 3.1440 3.2666 3.2666 3.3822 3.3822 3.3875 3.3875 3.3963 3.3963 3.5114 3.5114 3.5455 3.5455 3.5941 3.5941 3.6167 3.6167 3.6208 3.6208 3.6840 3.6840 3.7640 3.7640 3.7764 3.7764 3.9914 3.9914 4.2475 4.2475 4.2673 4.2673 4.2695 4.2695 4.5894 4.5894 4.6142 4.6142 4.6541 4.6541 4.6933 4.6933 4.8440 4.8440 4.8726 4.8726 5.6929 5.6929 5.7106 5.7106 5.8386 5.8386 5.8502 5.8502 7.2021 7.2021 7.9875 7.9875 8.9388 8.9388 8.9455 8.9455 9.2206 9.2206 9.2432 9.2432 9.5572 9.5572 9.6763 9.6763 9.6946 9.6946 9.7492 9.7492 9.7620 9.7620 10.0726 10.0726 10.4242 10.4242 10.5203 10.5204 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1590 ( 15287 PWs) bands (ev): -9.9733 -9.9733 -9.9343 -9.9343 -8.8866 -8.8866 -8.8676 -8.8676 -8.8675 -8.8675 -8.8658 -8.8658 -8.8658 -8.8658 -8.8160 -8.8160 -8.0924 -8.0924 -8.0915 -8.0915 -8.0825 -8.0825 -8.0822 -8.0822 -7.8942 -7.8942 -7.8940 -7.8940 -6.6741 -6.6741 -6.6730 -6.6730 -6.6704 -6.6704 -6.6695 -6.6695 -6.3200 -6.3200 -6.3139 -6.3139 -6.3085 -6.3085 -6.3020 -6.3020 -4.1374 -4.1374 -4.0362 -4.0362 -2.3094 -2.3094 -2.2258 -2.2258 -1.0221 -1.0221 -0.9113 -0.9113 0.4708 0.4708 0.4781 0.4781 0.5331 0.5331 0.5419 0.5419 0.7539 0.7539 0.7618 0.7618 0.7829 0.7829 0.7911 0.7911 1.9820 1.9820 2.0388 2.0388 2.4800 2.4800 2.5254 2.5254 2.5886 2.5886 2.6289 2.6289 2.7418 2.7418 3.0770 3.0770 3.2795 3.2795 3.3234 3.3234 3.3917 3.3917 3.4014 3.4014 3.4435 3.4435 3.4765 3.4765 3.5950 3.5950 3.6179 3.6179 3.6200 3.6200 3.6543 3.6543 3.7313 3.7313 3.7440 3.7440 4.1230 4.1230 4.2454 4.2454 4.3922 4.3922 4.4072 4.4072 4.5786 4.5786 4.5931 4.5931 4.6547 4.6547 4.6980 4.6980 4.7303 4.7303 4.7708 4.7708 5.7199 5.7199 5.7359 5.7359 5.7926 5.7926 5.8056 5.8056 7.4162 7.4162 7.8075 7.8075 8.8920 8.8920 8.8957 8.8957 9.3683 9.3683 9.3940 9.3940 9.5131 9.5131 9.5424 9.5424 9.6488 9.6488 9.6623 9.6623 9.8879 9.8879 10.0581 10.0581 10.6048 10.6048 10.6750 10.6751 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 15264 PWs) bands (ev): -9.9469 -9.9469 -9.8808 -9.8808 -9.0152 -9.0152 -8.9622 -8.9622 -8.8593 -8.8593 -8.8569 -8.8569 -8.7289 -8.7289 -8.6645 -8.6645 -8.0840 -8.0840 -8.0789 -8.0789 -8.0497 -8.0497 -8.0425 -8.0425 -7.8934 -7.8934 -7.8901 -7.8901 -6.8986 -6.8986 -6.8493 -6.8493 -6.7476 -6.7476 -6.7002 -6.7002 -6.4498 -6.4498 -6.4044 -6.4044 -6.3643 -6.3643 -6.3166 -6.3166 -3.9329 -3.9329 -3.7514 -3.7514 -2.1779 -2.1779 -2.0353 -2.0353 -0.9484 -0.9484 -0.7723 -0.7723 0.4163 0.4163 0.4294 0.4294 0.5093 0.5093 0.5372 0.5372 0.6652 0.6652 0.7974 0.7974 0.9368 0.9368 1.0364 1.0364 2.0175 2.0175 2.2213 2.2213 2.4082 2.4082 2.5620 2.5620 2.6373 2.6373 2.7040 2.7040 2.7447 2.7447 2.9892 2.9892 3.0409 3.0409 3.0780 3.0780 3.1095 3.1095 3.3238 3.3238 3.3746 3.3746 3.4275 3.4275 3.4607 3.4607 3.5598 3.5598 3.6969 3.6969 3.7816 3.7816 3.8103 3.8103 3.8988 3.8988 3.9768 3.9768 4.0929 4.0929 4.1173 4.1173 4.3295 4.3295 4.4291 4.4291 4.4566 4.4566 4.7211 4.7211 4.7430 4.7430 4.8111 4.8111 4.8929 4.8929 5.4972 5.4972 5.6139 5.6139 5.6969 5.6969 5.8585 5.8585 7.7171 7.7171 8.1179 8.1179 8.9540 8.9540 9.1269 9.1269 9.2610 9.2610 9.3528 9.3528 9.4703 9.4703 9.5790 9.5790 9.6587 9.6587 9.7109 9.7109 9.8111 9.8111 9.9863 9.9863 10.3440 10.3440 10.5781 10.5782 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2309 0.1590 ( 15258 PWs) bands (ev): -9.9315 -9.9315 -9.8985 -9.8985 -8.9993 -8.9993 -8.9730 -8.9730 -8.8588 -8.8588 -8.8574 -8.8574 -8.7144 -8.7144 -8.6821 -8.6821 -8.0836 -8.0836 -8.0792 -8.0792 -8.0480 -8.0480 -8.0444 -8.0444 -7.8934 -7.8934 -7.8901 -7.8901 -6.8875 -6.8875 -6.8627 -6.8627 -6.7358 -6.7358 -6.7119 -6.7119 -6.4397 -6.4397 -6.4169 -6.4169 -6.3497 -6.3497 -6.3264 -6.3264 -3.8891 -3.8891 -3.7984 -3.7984 -2.1426 -2.1426 -2.0716 -2.0716 -0.9037 -0.9037 -0.8160 -0.8160 0.4223 0.4223 0.4659 0.4659 0.4917 0.4917 0.5409 0.5409 0.6727 0.6727 0.7408 0.7408 0.9719 0.9719 1.0163 1.0163 2.0461 2.0461 2.1339 2.1339 2.4689 2.4689 2.5325 2.5325 2.6329 2.6329 2.6935 2.6935 2.8334 2.8334 2.9407 2.9407 3.0622 3.0622 3.1139 3.1139 3.1862 3.1862 3.3173 3.3173 3.3816 3.3816 3.4358 3.4358 3.4922 3.4922 3.5547 3.5547 3.6756 3.6756 3.7037 3.7037 3.7631 3.7631 3.8089 3.8089 3.9939 3.9939 4.0120 4.0120 4.2606 4.2606 4.3210 4.3210 4.4040 4.4040 4.5324 4.5324 4.6434 4.6434 4.6874 4.6874 4.8336 4.8336 4.9186 4.9186 5.5405 5.5405 5.5911 5.5911 5.7390 5.7390 5.8191 5.8191 7.8317 7.8317 8.0327 8.0327 8.9940 8.9940 9.0808 9.0808 9.3315 9.3315 9.3902 9.3902 9.4562 9.4562 9.5363 9.5363 9.6369 9.6369 9.7388 9.7388 9.7927 9.7927 9.9034 9.9034 10.4216 10.4216 10.5642 10.5643 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 15220 PWs) bands (ev): -9.8658 -9.8658 -9.8323 -9.8323 -9.0658 -9.0658 -9.0322 -9.0322 -8.8402 -8.8402 -8.8360 -8.8360 -8.6001 -8.6001 -8.5737 -8.5737 -8.0661 -8.0661 -8.0590 -8.0590 -7.9598 -7.9598 -7.9481 -7.9481 -7.8833 -7.8833 -7.8794 -7.8794 -7.2322 -7.2322 -7.1527 -7.1527 -6.8594 -6.8594 -6.7986 -6.7986 -6.6418 -6.6418 -6.5807 -6.5807 -6.4129 -6.4129 -6.3334 -6.3334 -3.5572 -3.5572 -3.4198 -3.4198 -1.8627 -1.8627 -1.7861 -1.7861 -0.6758 -0.6758 -0.5973 -0.5973 0.3177 0.3177 0.3728 0.3728 0.3925 0.3925 0.5119 0.5119 0.9196 0.9196 1.0461 1.0461 1.2992 1.2992 1.3968 1.3968 1.5305 1.5305 1.8172 1.8172 2.2956 2.2956 2.4946 2.4946 2.5675 2.5675 2.6677 2.6677 2.7065 2.7065 2.8072 2.8072 2.8787 2.8787 2.9894 2.9894 3.0176 3.0176 3.1102 3.1102 3.2229 3.2229 3.2707 3.2707 3.3905 3.3905 3.4608 3.4608 3.5235 3.5235 3.6476 3.6476 3.7908 3.7908 3.8787 3.8787 4.0001 4.0001 4.0478 4.0478 4.1841 4.1841 4.3870 4.3870 4.4502 4.4502 4.5987 4.5987 4.6413 4.6413 4.7433 4.7433 4.7996 4.7996 4.8138 4.8138 5.6856 5.6856 5.8152 5.8152 5.8871 5.8871 5.9057 5.9057 8.0060 8.0060 8.0803 8.0803 8.8918 8.8918 9.0464 9.0464 9.1646 9.1646 9.2405 9.2405 9.2896 9.2896 9.3292 9.3292 9.4529 9.4529 9.5841 9.5841 9.6643 9.6643 9.8728 9.8728 10.0695 10.0695 10.4606 10.4607 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4619 0.1590 ( 15241 PWs) bands (ev): -9.8577 -9.8577 -9.8410 -9.8410 -9.0569 -9.0569 -9.0402 -9.0402 -8.8392 -8.8392 -8.8370 -8.8370 -8.5937 -8.5937 -8.5806 -8.5806 -8.0652 -8.0652 -8.0600 -8.0600 -7.9570 -7.9570 -7.9512 -7.9512 -7.8830 -7.8830 -7.8798 -7.8798 -7.2135 -7.2135 -7.1738 -7.1738 -6.8428 -6.8428 -6.8113 -6.8113 -6.6316 -6.6316 -6.5999 -6.5999 -6.3889 -6.3889 -6.3500 -6.3500 -3.5235 -3.5235 -3.4548 -3.4548 -1.8428 -1.8428 -1.8045 -1.8045 -0.6576 -0.6576 -0.6185 -0.6185 0.3341 0.3341 0.3594 0.3594 0.4277 0.4277 0.4818 0.4818 0.9280 0.9280 0.9923 0.9923 1.3388 1.3388 1.3849 1.3849 1.6045 1.6045 1.7450 1.7450 2.3522 2.3522 2.4486 2.4486 2.5946 2.5946 2.6566 2.6566 2.7162 2.7162 2.7847 2.7847 2.9190 2.9190 2.9751 2.9751 3.0141 3.0141 3.1202 3.1202 3.2229 3.2229 3.3030 3.3030 3.3922 3.3922 3.4399 3.4399 3.5217 3.5217 3.5764 3.5764 3.7476 3.7476 3.8008 3.8008 4.0134 4.0134 4.0682 4.0682 4.2342 4.2342 4.3301 4.3301 4.5255 4.5255 4.5759 4.5759 4.7001 4.7001 4.7410 4.7410 4.8167 4.8167 4.8626 4.8626 5.7004 5.7004 5.7866 5.7866 5.8637 5.8637 5.8994 5.8994 8.0032 8.0032 8.0402 8.0402 8.9840 8.9840 9.0743 9.0743 9.1292 9.1292 9.1972 9.1972 9.2683 9.2683 9.3679 9.3679 9.3798 9.3798 9.4676 9.4676 9.7337 9.7337 9.8347 9.8347 10.2207 10.2208 10.4514 10.4514 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 15261 PWs) bands (ev): -9.8837 -9.8837 -9.8405 -9.8405 -9.0557 -9.0557 -9.0102 -9.0102 -8.8594 -8.8594 -8.8459 -8.8459 -8.6325 -8.6325 -8.5726 -8.5726 -8.0852 -8.0852 -8.0689 -8.0689 -7.9696 -7.9696 -7.9535 -7.9535 -7.8900 -7.8900 -7.8818 -7.8818 -7.1332 -7.1332 -7.0651 -7.0651 -6.8349 -6.8349 -6.8123 -6.8123 -6.6713 -6.6713 -6.5978 -6.5978 -6.3374 -6.3374 -6.3207 -6.3207 -3.6153 -3.6153 -3.4778 -3.4778 -1.9195 -1.9195 -1.8222 -1.8222 -0.7143 -0.7143 -0.6134 -0.6134 0.2119 0.2119 0.2623 0.2623 0.5068 0.5068 0.6145 0.6145 0.8151 0.8151 0.8264 0.8264 1.2522 1.2522 1.3338 1.3338 1.7325 1.7325 2.0395 2.0395 2.3500 2.3500 2.4522 2.4522 2.5528 2.5528 2.6121 2.6121 2.6687 2.6687 2.7631 2.7631 2.9455 2.9455 3.0107 3.0107 3.0930 3.0930 3.1984 3.1984 3.2548 3.2548 3.3757 3.3757 3.4198 3.4198 3.5305 3.5305 3.5943 3.5943 3.6501 3.6501 3.8407 3.8407 3.8739 3.8739 3.9515 3.9515 4.0288 4.0288 4.1740 4.1740 4.3173 4.3173 4.4056 4.4056 4.5479 4.5479 4.6030 4.6030 4.6785 4.6785 4.9147 4.9147 5.0816 5.0816 5.6271 5.6271 5.7179 5.7179 5.7390 5.7390 5.8788 5.8788 7.9982 7.9982 8.0104 8.0104 8.8541 8.8541 8.9169 8.9169 9.1383 9.1383 9.2167 9.2167 9.3072 9.3072 9.3720 9.3720 9.6713 9.6713 9.7085 9.7085 9.7978 9.7978 9.8558 9.8558 10.0449 10.0449 10.4598 10.4598 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.3464 0.1590 ( 15234 PWs) bands (ev): -9.8740 -9.8740 -9.8512 -9.8512 -9.0511 -9.0511 -9.0131 -9.0131 -8.8593 -8.8593 -8.8461 -8.8461 -8.6272 -8.6272 -8.5785 -8.5785 -8.0850 -8.0850 -8.0691 -8.0691 -7.9682 -7.9682 -7.9553 -7.9553 -7.8899 -7.8899 -7.8818 -7.8818 -7.1170 -7.1170 -7.0824 -7.0824 -6.8276 -6.8276 -6.8237 -6.8237 -6.6548 -6.6548 -6.6058 -6.6058 -6.3341 -6.3341 -6.3269 -6.3269 -3.5751 -3.5751 -3.5198 -3.5198 -1.8885 -1.8885 -1.8521 -1.8521 -0.6888 -0.6888 -0.6406 -0.6406 0.2177 0.2177 0.2718 0.2718 0.5178 0.5178 0.6240 0.6240 0.7679 0.7679 0.8201 0.8201 1.2799 1.2799 1.3218 1.3218 1.7687 1.7687 1.9841 1.9841 2.3757 2.3757 2.4262 2.4262 2.4943 2.4943 2.5632 2.5632 2.6930 2.6930 2.8736 2.8736 2.9585 2.9585 2.9999 2.9999 3.1291 3.1291 3.2402 3.2402 3.2969 3.2969 3.3963 3.3963 3.4275 3.4275 3.5167 3.5167 3.5855 3.5855 3.6247 3.6247 3.7170 3.7170 3.8612 3.8612 3.9771 3.9771 4.0926 4.0926 4.1491 4.1491 4.3419 4.3419 4.4225 4.4225 4.4381 4.4381 4.5936 4.5936 4.6161 4.6161 4.9369 4.9369 5.0929 5.0929 5.6882 5.6882 5.7238 5.7238 5.7483 5.7483 5.8951 5.8951 7.9201 7.9201 8.0862 8.0862 8.8896 8.8896 8.9275 8.9275 9.1355 9.1355 9.1713 9.1713 9.2507 9.2507 9.3612 9.3612 9.6568 9.6568 9.7166 9.7166 9.8587 9.8587 9.9564 9.9564 10.1650 10.1650 10.2068 10.2068 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 15244 PWs) bands (ev): -9.8377 -9.8377 -9.8214 -9.8214 -9.0688 -9.0688 -9.0246 -9.0246 -8.8623 -8.8623 -8.8406 -8.8406 -8.5904 -8.5904 -8.5218 -8.5218 -8.0862 -8.0862 -8.0634 -8.0634 -7.8984 -7.8984 -7.8950 -7.8950 -7.8688 -7.8688 -7.8564 -7.8564 -7.2837 -7.2837 -7.1806 -7.1806 -6.9343 -6.9343 -6.8980 -6.8980 -6.8081 -6.8081 -6.6856 -6.6856 -6.3488 -6.3488 -6.3166 -6.3166 -3.4050 -3.4050 -3.3303 -3.3303 -1.7193 -1.7193 -1.6836 -1.6836 -0.4943 -0.4943 -0.4575 -0.4575 0.1643 0.1643 0.1779 0.1779 0.4887 0.4887 0.6103 0.6103 0.8314 0.8314 0.9031 0.9031 1.2605 1.2605 1.3026 1.3026 1.5580 1.5580 1.8693 1.8693 2.3567 2.3567 2.3841 2.3841 2.4769 2.4769 2.5402 2.5402 2.6240 2.6240 2.6763 2.6763 2.9013 2.9013 2.9357 2.9357 3.1283 3.1283 3.1861 3.1861 3.2805 3.2805 3.3294 3.3294 3.3853 3.3853 3.4718 3.4718 3.5328 3.5328 3.5768 3.5768 3.7339 3.7339 3.8220 3.8220 3.9231 3.9231 3.9661 3.9661 4.2047 4.2047 4.2623 4.2623 4.5071 4.5071 4.5933 4.5933 4.7957 4.7957 4.9154 4.9154 4.9896 4.9896 5.0443 5.0443 5.6809 5.6809 5.7507 5.7507 5.9758 5.9758 6.0421 6.0421 7.8453 7.8453 8.0665 8.0665 8.6673 8.6673 8.6831 8.6831 8.9375 8.9375 9.0370 9.0370 9.2702 9.2702 9.3377 9.3377 9.4627 9.4627 9.4669 9.4669 9.6407 9.6407 9.6447 9.6447 10.2019 10.2019 10.2654 10.2654 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.5774 0.1590 ( 15218 PWs) bands (ev): -9.8350 -9.8350 -9.8241 -9.8241 -9.0678 -9.0678 -9.0252 -9.0252 -8.8623 -8.8623 -8.8406 -8.8406 -8.5903 -8.5903 -8.5223 -8.5223 -8.0863 -8.0863 -8.0634 -8.0634 -7.8986 -7.8986 -7.8949 -7.8949 -7.8689 -7.8689 -7.8566 -7.8566 -7.2627 -7.2627 -7.2086 -7.2086 -6.9279 -6.9279 -6.9092 -6.9092 -6.7635 -6.7635 -6.7153 -6.7153 -6.3511 -6.3511 -6.3173 -6.3173 -3.3808 -3.3808 -3.3541 -3.3541 -1.7045 -1.7045 -1.6973 -1.6973 -0.4946 -0.4946 -0.4603 -0.4603 0.1685 0.1685 0.1853 0.1853 0.4813 0.4813 0.6163 0.6163 0.8397 0.8397 0.8588 0.8588 1.2865 1.2865 1.3173 1.3173 1.5496 1.5496 1.8575 1.8575 2.3413 2.3413 2.3759 2.3759 2.4857 2.4857 2.5923 2.5923 2.6251 2.6251 2.7502 2.7502 2.8749 2.8749 2.9126 2.9126 3.1330 3.1330 3.1531 3.1531 3.2255 3.2255 3.3436 3.3436 3.3730 3.3730 3.4455 3.4455 3.4897 3.4897 3.5590 3.5590 3.7077 3.7077 3.8986 3.8986 3.9302 3.9302 4.0162 4.0162 4.1809 4.1809 4.3792 4.3792 4.4486 4.4486 4.6441 4.6441 4.7068 4.7068 4.8971 4.8971 4.9756 4.9756 5.1001 5.1001 5.6239 5.6239 5.8160 5.8160 5.9881 5.9881 6.0227 6.0227 7.8718 7.8718 7.9732 7.9732 8.6843 8.6843 8.7097 8.7097 9.0250 9.0250 9.0513 9.0513 9.1562 9.1562 9.2977 9.2977 9.3991 9.3991 9.5340 9.5340 9.5449 9.5449 9.7464 9.7464 10.2459 10.2459 10.2756 10.2756 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2000-0.3464 0.1590 ( 15234 PWs) bands (ev): -9.8730 -9.8730 -9.8522 -9.8522 -9.0469 -9.0469 -9.0172 -9.0172 -8.8593 -8.8593 -8.8460 -8.8460 -8.6294 -8.6294 -8.5765 -8.5765 -8.0851 -8.0851 -8.0690 -8.0690 -7.9702 -7.9702 -7.9528 -7.9528 -7.8899 -7.8899 -7.8819 -7.8819 -7.1162 -7.1162 -7.0814 -7.0814 -6.8439 -6.8439 -6.8173 -6.8173 -6.6375 -6.6375 -6.6143 -6.6143 -6.3374 -6.3374 -6.3245 -6.3245 -3.5882 -3.5882 -3.5060 -3.5060 -1.9010 -1.9010 -1.8401 -1.8401 -0.6917 -0.6917 -0.6394 -0.6394 0.2329 0.2329 0.2365 0.2365 0.5652 0.5652 0.5688 0.5688 0.7947 0.7947 0.8465 0.8465 1.2214 1.2214 1.3500 1.3500 1.8538 1.8538 1.9388 1.9388 2.3198 2.3198 2.4340 2.4340 2.5290 2.5290 2.5867 2.5867 2.6944 2.6944 2.8462 2.8462 2.9556 2.9556 3.0388 3.0388 3.0865 3.0865 3.1937 3.1937 3.3292 3.3292 3.3609 3.3609 3.3763 3.3763 3.4882 3.4882 3.5510 3.5510 3.6762 3.6762 3.7578 3.7578 3.8185 3.8185 3.9222 3.9222 4.0705 4.0705 4.2897 4.2897 4.3843 4.3843 4.4012 4.4012 4.5399 4.5399 4.5777 4.5777 4.6808 4.6808 4.8259 4.8259 5.1543 5.1543 5.6744 5.6744 5.6923 5.6923 5.7924 5.7924 5.8098 5.8098 7.9182 7.9182 8.0722 8.0722 8.8942 8.8942 8.9262 8.9262 9.1743 9.1743 9.1911 9.1911 9.3441 9.3441 9.3747 9.3747 9.5464 9.5464 9.5572 9.5572 9.7820 9.7820 9.8840 9.8840 10.1088 10.1088 10.4714 10.4715 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2000-0.5774 0.1590 ( 15218 PWs) bands (ev): -9.8346 -9.8346 -9.8246 -9.8246 -9.0669 -9.0669 -9.0262 -9.0262 -8.8622 -8.8622 -8.8407 -8.8407 -8.5904 -8.5904 -8.5221 -8.5221 -8.0861 -8.0861 -8.0635 -8.0635 -7.8985 -7.8985 -7.8948 -7.8948 -7.8686 -7.8686 -7.8567 -7.8567 -7.2604 -7.2604 -7.2130 -7.2130 -6.9225 -6.9225 -6.9061 -6.9061 -6.7792 -6.7792 -6.7080 -6.7080 -6.3364 -6.3364 -6.3303 -6.3303 -3.3913 -3.3913 -3.3431 -3.3431 -1.7157 -1.7157 -1.6868 -1.6868 -0.4809 -0.4809 -0.4765 -0.4765 0.1613 0.1613 0.1688 0.1688 0.5443 0.5443 0.5655 0.5655 0.8360 0.8360 0.9033 0.9033 1.2457 1.2457 1.3200 1.3200 1.7122 1.7122 1.7182 1.7182 2.3442 2.3442 2.3819 2.3819 2.4702 2.4702 2.5447 2.5447 2.6449 2.6449 2.7245 2.7245 2.8657 2.8657 2.9055 2.9055 3.1022 3.1022 3.1742 3.1742 3.2423 3.2423 3.3120 3.3120 3.4039 3.4039 3.4464 3.4464 3.5231 3.5231 3.5925 3.5925 3.7236 3.7236 3.8946 3.8946 3.9857 3.9857 4.0701 4.0701 4.1167 4.1167 4.3476 4.3476 4.3547 4.3547 4.5773 4.5773 4.7377 4.7377 4.9592 4.9592 5.0099 5.0099 5.1520 5.1520 5.5661 5.5661 5.8337 5.8337 5.9910 5.9910 6.0285 6.0285 7.7607 7.7607 8.0773 8.0773 8.6744 8.6744 8.7022 8.7022 8.9323 8.9323 9.0415 9.0415 9.2957 9.2957 9.3422 9.3422 9.3824 9.3824 9.5109 9.5109 9.5680 9.5680 9.6955 9.6955 10.1519 10.1519 10.2207 10.2207 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 6.8171 ev ! total energy = -756.75107937 Ry Harris-Foulkes estimate = -756.75107938 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -228.39408559 Ry hartree contribution = 197.42011286 Ry xc contribution = -216.24668904 Ry ewald contribution = -509.53041761 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file InAgxPS3x2.save init_run : 5.73s CPU 6.18s WALL ( 1 calls) electrons : 191.61s CPU 196.00s WALL ( 1 calls) Called by init_run: wfcinit : 4.89s CPU 5.13s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 165.94s CPU 167.11s WALL ( 11 calls) sum_band : 22.04s CPU 23.72s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 3.68s CPU 5.33s WALL ( 11 calls) mix_rho : 0.10s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.82s WALL ( 276 calls) cegterg : 152.61s CPU 153.67s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.27s CPU 3.31s WALL ( 132 calls) addusdens : 1.92s CPU 3.48s WALL ( 11 calls) Called by *egterg: h_psi : 88.34s CPU 88.86s WALL ( 576 calls) s_psi : 19.48s CPU 19.46s WALL ( 576 calls) g_psi : 0.20s CPU 0.22s WALL ( 432 calls) cdiaghg : 27.06s CPU 27.48s WALL ( 552 calls) cegterg:over : 8.17s CPU 8.17s WALL ( 432 calls) cegterg:upda : 6.53s CPU 6.59s WALL ( 432 calls) cegterg:last : 2.60s CPU 2.57s WALL ( 132 calls) cdiaghg:chol : 1.69s CPU 1.79s WALL ( 552 calls) cdiaghg:inve : 1.39s CPU 1.42s WALL ( 552 calls) cdiaghg:para : 2.50s CPU 2.55s WALL ( 1104 calls) Called by h_psi: h_psi:vloc : 57.10s CPU 57.54s WALL ( 576 calls) h_psi:vnl : 30.65s CPU 30.74s WALL ( 576 calls) add_vuspsi : 16.25s CPU 16.28s WALL ( 576 calls) General routines calbec : 19.45s CPU 19.48s WALL ( 708 calls) fft : 0.23s CPU 0.23s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 63.26s CPU 63.51s WALL ( 290704 calls) interpolate : 0.10s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 19.46s CPU 19.15s WALL ( 291127 calls) PWSCF : 3m25.06s CPU 3m33.20s WALL This run was terminated on: 19:17: 8 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=