Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:39 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 62 52 14 4908 3823 548 Max 63 53 15 4919 3849 559 Sum 2233 1903 517 176843 138019 19845 bravais-lattice index = 14 lattice parameter (alat) = 12.2511 a.u. unit-cell volume = 3274.2311 (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)= 12.251094 celldm(2)= 1.000000 celldm(3)= 2.056147 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 2.056147 ) 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 0.486347 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 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 ) ( 1.0280734 ) 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 ) ( 1.0280734 ) 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 ) ( 1.0280734 ) 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 ) ( -1.0280734 ) 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 ) ( -1.0280734 ) 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 ) ( -1.0280734 ) 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 0.1621155), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1621155), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1621155), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1621155), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1621155), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.1621155), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.1621155), 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: 176843 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 138019 G-vectors FFT dimensions: ( 54, 54, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.54 Mb ( 990, 168) NL pseudopotentials 3.32 Mb ( 495, 440) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4914) G-vector shells 0.02 Mb ( 2377) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.15 Mb ( 990, 672) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 2.26 Mb ( 440, 2, 168) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 139.99181, renormalised to 140.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 96.2 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 = 2.96E-04, avg # of iterations = 2.3 total cpu time spent up to now is 40.2 secs total energy = -755.14049636 Ry Harris-Foulkes estimate = -755.34668173 Ry estimated scf accuracy < 0.39716916 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 6.3 total cpu time spent up to now is 62.8 secs total energy = -755.15535103 Ry Harris-Foulkes estimate = -755.33598659 Ry estimated scf accuracy < 0.33203853 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.8 total cpu time spent up to now is 78.8 secs total energy = -755.24401736 Ry Harris-Foulkes estimate = -755.26657212 Ry estimated scf accuracy < 0.05081179 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-05, avg # of iterations = 3.2 total cpu time spent up to now is 95.4 secs total energy = -755.25354627 Ry Harris-Foulkes estimate = -755.25691253 Ry estimated scf accuracy < 0.00630883 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-06, avg # of iterations = 3.8 total cpu time spent up to now is 113.5 secs total energy = -755.25510161 Ry Harris-Foulkes estimate = -755.25567520 Ry estimated scf accuracy < 0.00132053 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-07, avg # of iterations = 2.1 total cpu time spent up to now is 128.2 secs total energy = -755.25536401 Ry Harris-Foulkes estimate = -755.25537040 Ry estimated scf accuracy < 0.00001690 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 3.2 total cpu time spent up to now is 146.8 secs total energy = -755.25537227 Ry Harris-Foulkes estimate = -755.25537311 Ry estimated scf accuracy < 0.00000232 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 163.0 secs total energy = -755.25537283 Ry Harris-Foulkes estimate = -755.25537339 Ry estimated scf accuracy < 0.00000142 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.2 total cpu time spent up to now is 178.3 secs total energy = -755.25537315 Ry Harris-Foulkes estimate = -755.25537315 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 2.4 total cpu time spent up to now is 194.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17269 PWs) bands (ev): -9.6260 -9.6260 -9.5181 -9.5181 -8.8933 -8.8933 -8.8933 -8.8933 -8.8918 -8.8918 -8.8912 -8.8912 -8.8122 -8.8122 -8.6399 -8.6399 -8.1067 -8.1067 -8.1058 -8.1058 -8.1013 -8.1013 -8.1004 -8.1004 -7.9614 -7.9614 -7.9612 -7.9612 -6.7941 -6.7941 -6.7928 -6.7928 -6.7729 -6.7729 -6.7722 -6.7722 -6.5743 -6.5743 -6.5682 -6.5682 -6.5450 -6.5450 -6.5377 -6.5377 -4.1835 -4.1835 -3.9747 -3.9747 -2.5960 -2.5960 -2.4419 -2.4419 -0.6804 -0.6804 -0.3980 -0.3980 0.5199 0.5199 0.5824 0.5824 0.6314 0.6314 0.6947 0.6947 0.8904 0.8904 0.9807 0.9807 0.9819 0.9819 1.0672 1.0672 1.7268 1.7268 1.8809 1.8809 2.3961 2.3961 2.4702 2.4702 2.5022 2.5022 2.5599 2.5599 2.6259 2.6259 3.1160 3.1160 3.1250 3.1250 3.2264 3.2264 3.2442 3.2442 3.2927 3.2927 3.4165 3.4165 3.5009 3.5009 3.5820 3.5820 3.5859 3.5859 3.6979 3.6979 3.7231 3.7231 3.8557 3.8557 3.8895 3.8895 4.1519 4.1519 4.2119 4.2119 4.2815 4.2815 4.3114 4.3114 4.7865 4.7865 4.8463 4.8463 4.9037 4.9037 5.0607 5.0607 5.0969 5.0969 5.1695 5.1695 5.7471 5.7471 5.8998 5.8998 5.9530 5.9530 6.0813 6.0813 6.6373 6.6373 7.6651 7.6651 8.2309 8.2309 8.3423 8.3423 8.9921 8.9921 9.0467 9.0467 9.0828 9.0828 9.1027 9.1027 9.1184 9.1184 9.5579 9.5579 9.5717 9.5717 9.5765 9.5765 10.0155 10.0155 10.1170 10.1170 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 0.1621 ( 17232 PWs) bands (ev): -9.6025 -9.6025 -9.5491 -9.5491 -8.8933 -8.8933 -8.8933 -8.8933 -8.8916 -8.8916 -8.8914 -8.8914 -8.7654 -8.7654 -8.6799 -8.6799 -8.1064 -8.1064 -8.1060 -8.1060 -8.1011 -8.1011 -8.1006 -8.1006 -7.9613 -7.9613 -7.9612 -7.9612 -6.7893 -6.7893 -6.7881 -6.7881 -6.7788 -6.7788 -6.7779 -6.7779 -6.5664 -6.5664 -6.5600 -6.5600 -6.5518 -6.5518 -6.5448 -6.5448 -4.1333 -4.1333 -4.0292 -4.0292 -2.5568 -2.5568 -2.4802 -2.4802 -0.6115 -0.6115 -0.4707 -0.4707 0.5465 0.5465 0.6024 0.6024 0.6092 0.6092 0.6656 0.6656 0.9124 0.9124 0.9584 0.9584 1.0027 1.0027 1.0463 1.0463 1.7478 1.7478 1.8295 1.8295 2.4114 2.4114 2.4487 2.4487 2.5128 2.5128 2.5441 2.5441 2.8436 2.8436 3.1055 3.1055 3.1362 3.1362 3.2316 3.2316 3.2341 3.2341 3.2421 3.2421 3.3969 3.3969 3.4378 3.4378 3.5157 3.5157 3.5364 3.5364 3.7058 3.7058 3.7450 3.7450 3.7842 3.7842 3.8282 3.8282 4.1824 4.1824 4.2291 4.2291 4.4866 4.4866 4.4993 4.4993 4.7516 4.7516 4.8043 4.8043 4.8558 4.8558 4.9545 4.9545 5.0681 5.0681 5.1044 5.1044 5.7858 5.7858 5.8883 5.8883 5.9324 5.9324 6.0219 6.0219 6.9337 6.9337 7.4440 7.4440 8.1838 8.1838 8.2483 8.2483 8.9623 8.9623 8.9885 8.9885 9.2388 9.2388 9.2603 9.2603 9.2610 9.2610 9.4870 9.4870 9.5097 9.5097 9.5127 9.5127 10.2321 10.2321 10.2799 10.2799 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 ( 17257 PWs) bands (ev): -9.5812 -9.5812 -9.4900 -9.4900 -8.9538 -8.9538 -8.9264 -8.9264 -8.8869 -8.8869 -8.8843 -8.8843 -8.7100 -8.7100 -8.5945 -8.5945 -8.1009 -8.1009 -8.0973 -8.0973 -8.0712 -8.0712 -8.0625 -8.0625 -7.9607 -7.9607 -7.9595 -7.9595 -6.9636 -6.9636 -6.9110 -6.9110 -6.8613 -6.8613 -6.8133 -6.8133 -6.6562 -6.6562 -6.6162 -6.6162 -6.6110 -6.6110 -6.5570 -6.5570 -3.9836 -3.9836 -3.7975 -3.7975 -2.4726 -2.4726 -2.3404 -2.3404 -0.5637 -0.5637 -0.3329 -0.3329 0.5226 0.5226 0.5960 0.5960 0.6586 0.6586 0.6809 0.6809 0.7450 0.7450 0.9252 0.9252 1.1323 1.1323 1.2369 1.2369 1.9895 1.9895 2.1195 2.1195 2.3623 2.3623 2.4830 2.4830 2.5263 2.5263 2.5827 2.5827 2.7891 2.7891 2.9021 2.9021 2.9808 2.9808 3.0942 3.0942 3.1199 3.1199 3.2227 3.2227 3.2965 3.2965 3.3474 3.3474 3.4307 3.4307 3.4505 3.4505 3.5838 3.5838 3.8378 3.8378 3.8475 3.8475 3.9110 3.9110 4.0581 4.0581 4.1776 4.1776 4.3588 4.3588 4.4877 4.4877 4.5129 4.5129 4.6070 4.6070 4.8682 4.8682 4.9432 4.9432 5.0766 5.0766 5.1253 5.1253 5.5191 5.5191 5.7135 5.7135 5.7899 5.7899 6.0201 6.0201 7.2965 7.2965 7.7961 7.7961 8.4473 8.4473 8.5357 8.5357 8.9928 8.9928 9.0154 9.0154 9.0772 9.0772 9.1113 9.1113 9.2189 9.2189 9.3064 9.3064 9.6603 9.6603 9.7957 9.7957 10.1559 10.1559 10.3138 10.3138 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 0.1621 ( 17251 PWs) bands (ev): -9.5609 -9.5609 -9.5157 -9.5157 -8.9442 -8.9442 -8.9311 -8.9311 -8.8863 -8.8863 -8.8850 -8.8850 -8.6811 -8.6811 -8.6231 -8.6231 -8.1003 -8.1003 -8.0978 -8.0978 -8.0692 -8.0692 -8.0649 -8.0649 -7.9607 -7.9607 -7.9595 -7.9595 -6.9532 -6.9532 -6.9275 -6.9275 -6.8476 -6.8476 -6.8225 -6.8225 -6.6524 -6.6524 -6.6294 -6.6294 -6.5913 -6.5913 -6.5657 -6.5657 -3.9389 -3.9389 -3.8461 -3.8461 -2.4384 -2.4384 -2.3726 -2.3726 -0.5085 -0.5085 -0.3938 -0.3938 0.5507 0.5507 0.6076 0.6076 0.6411 0.6411 0.6987 0.6987 0.7551 0.7551 0.8559 0.8559 1.1695 1.1695 1.2153 1.2153 2.0104 2.0104 2.0665 2.0665 2.3974 2.3974 2.4546 2.4546 2.5276 2.5276 2.5700 2.5700 2.8259 2.8259 2.8937 2.8937 3.0368 3.0368 3.1002 3.1002 3.1647 3.1647 3.2265 3.2265 3.2856 3.2856 3.3833 3.3833 3.4732 3.4732 3.4853 3.4853 3.6042 3.6042 3.7266 3.7266 3.7726 3.7726 3.8561 3.8561 4.0882 4.0882 4.1250 4.1250 4.3603 4.3603 4.4383 4.4383 4.5539 4.5539 4.6863 4.6863 4.8313 4.8313 4.8693 4.8693 5.0367 5.0367 5.1732 5.1732 5.5958 5.5958 5.6827 5.6827 5.8511 5.8511 5.9671 5.9671 7.4476 7.4476 7.7020 7.7020 8.4181 8.4181 8.4624 8.4624 8.9957 8.9957 9.0304 9.0304 9.0956 9.0956 9.1404 9.1404 9.2804 9.2804 9.4600 9.4600 9.5108 9.5108 9.7245 9.7245 10.1856 10.1856 10.3694 10.3696 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 ( 17255 PWs) bands (ev): -9.4977 -9.4977 -9.4513 -9.4513 -8.9915 -8.9915 -8.9664 -8.9664 -8.8716 -8.8716 -8.8667 -8.8667 -8.5992 -8.5992 -8.5507 -8.5507 -8.0881 -8.0881 -8.0813 -8.0813 -7.9974 -7.9974 -7.9852 -7.9852 -7.9550 -7.9550 -7.9521 -7.9521 -7.2350 -7.2350 -7.1485 -7.1485 -6.9619 -6.9619 -6.8854 -6.8854 -6.8115 -6.8115 -6.7408 -6.7408 -6.6659 -6.6659 -6.5715 -6.5715 -3.6698 -3.6698 -3.5367 -3.5367 -2.2470 -2.2470 -2.1735 -2.1735 -0.3268 -0.3268 -0.2187 -0.2187 0.5147 0.5147 0.5530 0.5530 0.6027 0.6027 0.6957 0.6957 0.9573 0.9573 1.1313 1.1313 1.4683 1.4683 1.5669 1.5669 1.5993 1.5993 1.8616 1.8616 2.2665 2.2665 2.4536 2.4536 2.5102 2.5102 2.5978 2.5978 2.6970 2.6970 2.8218 2.8218 2.8644 2.8644 2.9221 2.9221 2.9672 2.9672 3.0731 3.0731 3.1423 3.1423 3.2061 3.2061 3.3233 3.3233 3.4336 3.4336 3.4627 3.4627 3.7544 3.7544 3.8067 3.8067 3.9684 3.9684 4.0269 4.0269 4.1421 4.1421 4.1778 4.1778 4.3978 4.3978 4.6583 4.6583 4.7458 4.7458 4.7874 4.7874 4.8674 4.8674 4.9502 4.9502 5.0585 5.0585 5.7609 5.7609 5.8512 5.8512 5.9596 5.9596 6.0629 6.0629 7.5488 7.5488 7.6661 7.6661 8.4499 8.4499 8.5249 8.5249 8.7939 8.7939 8.8273 8.8273 8.8482 8.8482 8.9824 8.9824 9.1463 9.1463 9.2780 9.2780 9.5518 9.5518 9.6545 9.6545 9.8383 9.8383 10.1168 10.1168 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 0.1621 ( 17262 PWs) bands (ev): -9.4868 -9.4868 -9.4637 -9.4637 -8.9845 -8.9845 -8.9720 -8.9720 -8.8704 -8.8704 -8.8679 -8.8679 -8.5872 -8.5872 -8.5630 -8.5630 -8.0866 -8.0866 -8.0827 -8.0827 -7.9944 -7.9944 -7.9883 -7.9883 -7.9545 -7.9545 -7.9529 -7.9529 -7.2151 -7.2151 -7.1723 -7.1723 -6.9422 -6.9422 -6.9017 -6.9017 -6.8022 -6.8022 -6.7647 -6.7647 -6.6332 -6.6332 -6.5890 -6.5890 -3.6373 -3.6373 -3.5708 -3.5708 -2.2276 -2.2276 -2.1909 -2.1909 -0.3034 -0.3034 -0.2501 -0.2501 0.5406 0.5406 0.5636 0.5636 0.6242 0.6242 0.6620 0.6620 0.9653 0.9653 1.0562 1.0562 1.5138 1.5138 1.5610 1.5610 1.6701 1.6701 1.7990 1.7990 2.3145 2.3145 2.4017 2.4017 2.5361 2.5361 2.5776 2.5776 2.7302 2.7302 2.7883 2.7883 2.8712 2.8712 2.9049 2.9049 2.9952 2.9952 3.0871 3.0871 3.1714 3.1714 3.2318 3.2318 3.3105 3.3105 3.4081 3.4081 3.4999 3.4999 3.6530 3.6530 3.7396 3.7396 3.8303 3.8303 4.1045 4.1045 4.1403 4.1403 4.2710 4.2710 4.4005 4.4005 4.6338 4.6338 4.7210 4.7210 4.8177 4.8177 4.8857 4.8857 5.0437 5.0437 5.1021 5.1021 5.7628 5.7628 5.8498 5.8498 5.9484 5.9484 6.0108 6.0108 7.5358 7.5358 7.6026 7.6026 8.5290 8.5290 8.5680 8.5680 8.7444 8.7444 8.7919 8.7919 8.9042 8.9042 8.9568 8.9568 9.0977 9.0977 9.1387 9.1387 9.6213 9.6213 9.7070 9.7070 9.9274 9.9274 10.1300 10.1300 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 ( 17237 PWs) bands (ev): -9.5166 -9.5166 -9.4572 -9.4572 -8.9813 -8.9813 -8.9497 -8.9497 -8.8864 -8.8864 -8.8752 -8.8752 -8.6240 -8.6240 -8.5515 -8.5515 -8.1024 -8.1024 -8.0917 -8.0917 -8.0034 -8.0034 -7.9893 -7.9893 -7.9586 -7.9586 -7.9545 -7.9545 -7.1416 -7.1416 -7.0870 -7.0870 -6.9311 -6.9311 -6.9237 -6.9237 -6.8200 -6.8200 -6.7559 -6.7559 -6.5886 -6.5886 -6.5802 -6.5802 -3.7199 -3.7199 -3.5824 -3.5824 -2.2869 -2.2869 -2.1964 -2.1964 -0.3595 -0.3595 -0.2200 -0.2200 0.3991 0.3991 0.5039 0.5039 0.6318 0.6318 0.7442 0.7442 0.9241 0.9241 0.9517 0.9517 1.3919 1.3919 1.4860 1.4860 1.8030 1.8030 2.0551 2.0551 2.3310 2.3310 2.4035 2.4035 2.5010 2.5010 2.5505 2.5505 2.6829 2.6829 2.7485 2.7485 2.9040 2.9040 2.9804 2.9804 3.0222 3.0222 3.1107 3.1107 3.2133 3.2133 3.2720 3.2720 3.3161 3.3161 3.4030 3.4030 3.6452 3.6452 3.6848 3.6848 3.8785 3.8785 3.9406 3.9406 4.0241 4.0241 4.1326 4.1326 4.2260 4.2260 4.3599 4.3599 4.6357 4.6357 4.6504 4.6504 4.7046 4.7046 4.9252 4.9252 5.1035 5.1035 5.2944 5.2944 5.6636 5.6636 5.7703 5.7703 5.8109 5.8109 6.0406 6.0406 7.5728 7.5728 7.6244 7.6244 8.3750 8.3750 8.4389 8.4389 8.6686 8.6686 8.7665 8.7665 8.8493 8.8493 8.9250 8.9250 9.3459 9.3459 9.5898 9.5898 9.6210 9.6210 9.7006 9.7006 9.8742 9.8742 10.2774 10.2776 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 0.1621 ( 17229 PWs) bands (ev): -9.5040 -9.5040 -9.4720 -9.4720 -8.9790 -8.9790 -8.9500 -8.9500 -8.8861 -8.8861 -8.8756 -8.8756 -8.6088 -8.6088 -8.5661 -8.5661 -8.1020 -8.1020 -8.0923 -8.0923 -8.0011 -8.0011 -7.9921 -7.9921 -7.9585 -7.9585 -7.9548 -7.9548 -7.1286 -7.1286 -7.0966 -7.0966 -6.9424 -6.9424 -6.9255 -6.9255 -6.8050 -6.8050 -6.7553 -6.7553 -6.5915 -6.5915 -6.5832 -6.5832 -3.6800 -3.6800 -3.6248 -3.6248 -2.2579 -2.2579 -2.2229 -2.2229 -0.3314 -0.3314 -0.2544 -0.2544 0.4366 0.4366 0.4863 0.4863 0.6523 0.6523 0.7740 0.7740 0.8692 0.8692 0.9093 0.9093 1.4302 1.4302 1.4750 1.4750 1.8308 1.8308 2.0165 2.0165 2.3068 2.3068 2.4180 2.4180 2.4911 2.4911 2.5150 2.5150 2.6339 2.6339 2.8143 2.8143 2.9468 2.9468 2.9849 2.9849 3.0442 3.0442 3.1558 3.1558 3.2119 3.2119 3.3177 3.3177 3.3469 3.3469 3.4278 3.4278 3.6263 3.6263 3.6952 3.6952 3.7175 3.7175 3.9707 3.9707 4.0001 4.0001 4.1840 4.1840 4.2648 4.2648 4.4460 4.4460 4.5016 4.5016 4.5358 4.5358 4.6938 4.6938 4.8443 4.8443 5.1063 5.1063 5.3392 5.3392 5.7370 5.7370 5.8096 5.8096 5.8332 5.8332 6.0619 6.0619 7.4716 7.4716 7.7277 7.7277 8.4071 8.4071 8.4791 8.4791 8.6200 8.6200 8.7518 8.7518 8.8286 8.8286 8.8762 8.8762 9.3456 9.3456 9.5553 9.5553 9.6546 9.6546 9.8232 9.8232 10.0135 10.0135 10.0760 10.0760 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 ( 17240 PWs) bands (ev): -9.4678 -9.4678 -9.4458 -9.4458 -8.9879 -8.9879 -8.9543 -8.9543 -8.8882 -8.8882 -8.8707 -8.8707 -8.5809 -8.5809 -8.5295 -8.5295 -8.1043 -8.1043 -8.0894 -8.0894 -7.9620 -7.9620 -7.9584 -7.9584 -7.9326 -7.9326 -7.9205 -7.9205 -7.2655 -7.2655 -7.1584 -7.1584 -7.0399 -7.0399 -6.9783 -6.9783 -6.9324 -6.9324 -6.7957 -6.7957 -6.6221 -6.6221 -6.5828 -6.5828 -3.5374 -3.5374 -3.4666 -3.4666 -2.1433 -2.1433 -2.1084 -2.1084 -0.1688 -0.1688 -0.1226 -0.1226 0.4263 0.4263 0.4434 0.4434 0.6759 0.6759 0.7771 0.7771 0.8949 0.8949 1.0412 1.0412 1.3080 1.3080 1.3929 1.3929 1.7014 1.7014 1.9297 1.9297 2.3133 2.3133 2.3682 2.3682 2.4423 2.4423 2.5278 2.5278 2.6412 2.6412 2.7068 2.7068 2.8745 2.8745 2.9729 2.9729 3.0083 3.0083 3.0706 3.0706 3.1677 3.1677 3.2505 3.2505 3.3040 3.3040 3.4244 3.4244 3.5969 3.5969 3.6383 3.6383 3.8081 3.8081 3.9080 3.9080 3.9783 3.9783 4.0055 4.0055 4.2137 4.2137 4.3449 4.3449 4.6321 4.6321 4.8110 4.8110 4.9553 4.9553 5.0619 5.0619 5.1580 5.1580 5.2615 5.2615 5.7712 5.7712 5.8667 5.8667 6.0749 6.0749 6.1468 6.1468 7.2881 7.2881 7.6085 7.6085 8.1913 8.1913 8.2119 8.2119 8.4600 8.4600 8.5062 8.5062 8.7928 8.7928 8.8794 8.8794 9.2339 9.2339 9.2665 9.2665 9.4560 9.4560 9.5148 9.5148 9.9289 9.9289 10.0305 10.0305 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 0.1621 ( 17246 PWs) bands (ev): -9.4642 -9.4642 -9.4497 -9.4497 -8.9873 -8.9873 -8.9543 -8.9543 -8.8881 -8.8881 -8.8708 -8.8708 -8.5796 -8.5796 -8.5313 -8.5313 -8.1044 -8.1044 -8.0896 -8.0896 -7.9621 -7.9621 -7.9584 -7.9584 -7.9333 -7.9333 -7.9205 -7.9205 -7.2461 -7.2461 -7.1854 -7.1854 -7.0334 -7.0334 -7.0013 -7.0013 -6.8790 -6.8790 -6.8206 -6.8206 -6.6240 -6.6240 -6.5849 -6.5849 -3.5146 -3.5146 -3.4895 -3.4895 -2.1297 -2.1297 -2.1208 -2.1208 -0.1742 -0.1742 -0.1215 -0.1215 0.4384 0.4384 0.4681 0.4681 0.6607 0.6607 0.7633 0.7633 0.8870 0.8870 0.9958 0.9958 1.3517 1.3517 1.4174 1.4174 1.6858 1.6858 1.9248 1.9248 2.2896 2.2896 2.3542 2.3542 2.4404 2.4404 2.5505 2.5505 2.6702 2.6702 2.7448 2.7448 2.8966 2.8966 2.9627 2.9627 3.0409 3.0409 3.0732 3.0732 3.1253 3.1253 3.2628 3.2628 3.3297 3.3297 3.4204 3.4204 3.4806 3.4806 3.5941 3.5941 3.6672 3.6672 3.9000 3.9000 4.0396 4.0396 4.0703 4.0703 4.2659 4.2659 4.5391 4.5391 4.5888 4.5888 4.7823 4.7823 4.8690 4.8690 5.0848 5.0848 5.1077 5.1077 5.3133 5.3133 5.7024 5.7024 5.9621 5.9621 6.0667 6.0667 6.1421 6.1421 7.2924 7.2924 7.4958 7.4958 8.2195 8.2195 8.2503 8.2503 8.5036 8.5036 8.5594 8.5594 8.7280 8.7280 8.9108 8.9108 9.1432 9.1432 9.2599 9.2599 9.3429 9.3429 9.6085 9.6085 9.9818 9.9818 10.0094 10.0094 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 0.1621 ( 17229 PWs) bands (ev): -9.5020 -9.5020 -9.4743 -9.4743 -8.9743 -8.9743 -8.9539 -8.9539 -8.8861 -8.8861 -8.8754 -8.8754 -8.6122 -8.6122 -8.5636 -8.5636 -8.1022 -8.1022 -8.0920 -8.0920 -8.0043 -8.0043 -7.9883 -7.9883 -7.9584 -7.9584 -7.9547 -7.9547 -7.1235 -7.1235 -7.0974 -7.0974 -6.9589 -6.9589 -6.9280 -6.9280 -6.7771 -6.7771 -6.7654 -6.7654 -6.5973 -6.5973 -6.5809 -6.5809 -3.6930 -3.6930 -3.6108 -3.6108 -2.2686 -2.2686 -2.2132 -2.2132 -0.3250 -0.3250 -0.2635 -0.2635 0.4182 0.4182 0.4732 0.4732 0.7049 0.7049 0.7084 0.7084 0.8911 0.8911 0.9660 0.9660 1.3712 1.3712 1.5017 1.5017 1.9124 1.9124 1.9792 1.9792 2.2676 2.2676 2.4177 2.4177 2.4983 2.4983 2.5540 2.5540 2.6154 2.6154 2.7992 2.7992 2.9248 2.9248 2.9982 2.9982 3.0643 3.0643 3.1175 3.1175 3.2312 3.2312 3.2877 3.2877 3.3742 3.3742 3.4683 3.4683 3.5224 3.5224 3.5874 3.5874 3.7433 3.7433 3.8876 3.8876 4.0283 4.0283 4.1290 4.1290 4.3394 4.3394 4.5615 4.5615 4.6036 4.6036 4.6863 4.6863 4.7029 4.7029 4.8304 4.8304 4.9878 4.9878 5.3956 5.3956 5.7347 5.7347 5.7426 5.7426 5.8918 5.8918 5.9368 5.9368 7.4512 7.4512 7.7223 7.7223 8.3810 8.3810 8.5445 8.5445 8.5901 8.5901 8.7640 8.7640 8.8157 8.8157 8.9291 8.9291 9.3438 9.3438 9.4063 9.4063 9.5771 9.5771 9.6783 9.6783 10.0013 10.0013 10.2241 10.2241 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 0.1621 ( 17246 PWs) bands (ev): -9.4632 -9.4632 -9.4507 -9.4507 -8.9859 -8.9859 -8.9556 -8.9556 -8.8880 -8.8880 -8.8710 -8.8710 -8.5800 -8.5800 -8.5309 -8.5309 -8.1041 -8.1041 -8.0898 -8.0898 -7.9620 -7.9620 -7.9584 -7.9584 -7.9326 -7.9326 -7.9207 -7.9207 -7.2400 -7.2400 -7.1960 -7.1960 -7.0232 -7.0232 -7.0052 -7.0052 -6.8841 -6.8841 -6.8204 -6.8204 -6.6051 -6.6051 -6.6012 -6.6012 -3.5245 -3.5245 -3.4788 -3.4788 -2.1387 -2.1387 -2.1126 -2.1126 -0.1573 -0.1573 -0.1436 -0.1436 0.4120 0.4120 0.4362 0.4362 0.7327 0.7327 0.7674 0.7674 0.9165 0.9165 0.9941 0.9941 1.3129 1.3129 1.4132 1.4132 1.8129 1.8129 1.8212 1.8212 2.2766 2.2766 2.3581 2.3581 2.4276 2.4276 2.5383 2.5383 2.6811 2.6811 2.7183 2.7183 2.8963 2.8963 2.9742 2.9742 3.0028 3.0028 3.0765 3.0765 3.1374 3.1374 3.2504 3.2504 3.3081 3.3081 3.4523 3.4523 3.5065 3.5065 3.5593 3.5593 3.7021 3.7021 3.9025 3.9025 3.9834 3.9834 4.1976 4.1976 4.2839 4.2839 4.4631 4.4631 4.5258 4.5258 4.7332 4.7332 4.9016 4.9016 5.1388 5.1388 5.1726 5.1726 5.3992 5.3992 5.6043 5.6043 5.9636 5.9636 6.0902 6.0902 6.1257 6.1257 7.1354 7.1354 7.6521 7.6521 8.2520 8.2520 8.2781 8.2781 8.4239 8.4239 8.5333 8.5333 8.7589 8.7589 8.8554 8.8554 9.1285 9.1285 9.3158 9.3158 9.3580 9.3580 9.5231 9.5231 9.9111 9.9111 9.9766 9.9766 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 6.4086 ev ! total energy = -755.25537317 Ry Harris-Foulkes estimate = -755.25537317 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.00247567 Ry hartree contribution = 190.45615115 Ry xc contribution = -232.33703935 Ry ewald contribution = -496.37200929 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file InAgxPSe3x2.save init_run : 5.70s CPU 5.94s WALL ( 1 calls) electrons : 177.74s CPU 184.26s WALL ( 1 calls) Called by init_run: wfcinit : 4.98s CPU 5.04s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 153.59s CPU 157.68s WALL ( 11 calls) sum_band : 21.64s CPU 22.80s 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 : 0.10s CPU 0.10s WALL ( 11 calls) newd : 2.42s CPU 3.76s WALL ( 11 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.61s WALL ( 276 calls) cegterg : 146.22s CPU 150.21s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.58s WALL ( 132 calls) addusdens : 1.85s CPU 2.89s WALL ( 11 calls) Called by *egterg: h_psi : 91.09s CPU 91.82s WALL ( 556 calls) s_psi : 11.51s CPU 11.50s WALL ( 556 calls) g_psi : 0.26s CPU 0.26s WALL ( 412 calls) cdiaghg : 24.64s CPU 25.00s WALL ( 532 calls) cegterg:over : 8.71s CPU 8.71s WALL ( 412 calls) cegterg:upda : 7.07s CPU 7.07s WALL ( 412 calls) cegterg:last : 2.77s CPU 2.77s WALL ( 132 calls) cdiaghg:chol : 1.62s CPU 1.63s WALL ( 532 calls) cdiaghg:inve : 1.22s CPU 1.27s WALL ( 532 calls) cdiaghg:para : 2.19s CPU 2.25s WALL ( 1064 calls) Called by h_psi: h_psi:vloc : 69.68s CPU 70.17s WALL ( 556 calls) h_psi:vnl : 20.77s CPU 20.97s WALL ( 556 calls) add_vuspsi : 10.31s CPU 10.42s WALL ( 556 calls) General routines calbec : 14.31s CPU 14.35s WALL ( 688 calls) fft : 0.42s CPU 0.45s WALL ( 335 calls) ffts : 0.06s CPU 0.04s WALL ( 88 calls) fftw : 77.61s CPU 78.28s WALL ( 283812 calls) interpolate : 0.10s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 21.06s CPU 21.65s WALL ( 284235 calls) PWSCF : 3m11.19s CPU 3m20.39s WALL This run was terminated on: 19:16:59 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=