Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13: 1 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 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 21 14 4 1764 950 152 Max 23 15 5 1772 969 165 Sum 769 511 151 63617 34583 5677 bravais-lattice index = 14 lattice parameter (alat) = 6.4818 a.u. unit-cell volume = 873.8984 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 6.481760 celldm(2)= 1.000000 celldm(3)= 3.705539 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 3.705539 ) 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 0.269866 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0899554), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0899554), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0899554), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0899554), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0899554), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0899554), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0899554), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0899554), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0899554), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0899554), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0899554), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0899554), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0899554), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0899554), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0899554), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0899554), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0899554), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0899554), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0899554), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 63617 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 34583 G-vectors FFT dimensions: ( 27, 27, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 252, 60) NL pseudopotentials 0.24 Mb ( 126, 124) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1766) G-vector shells 0.01 Mb ( 894) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 252, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 49.99805, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 26.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 1.4 total cpu time spent up to now is 9.0 secs total energy = -364.79897396 Ry Harris-Foulkes estimate = -364.91377883 Ry estimated scf accuracy < 0.18680679 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 3.1 total cpu time spent up to now is 13.2 secs total energy = -364.77808458 Ry Harris-Foulkes estimate = -364.90139538 Ry estimated scf accuracy < 0.25319620 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 3.4 total cpu time spent up to now is 17.0 secs total energy = -364.83160771 Ry Harris-Foulkes estimate = -364.89179929 Ry estimated scf accuracy < 0.20750280 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 2.2 total cpu time spent up to now is 20.1 secs total energy = -364.85738493 Ry Harris-Foulkes estimate = -364.85828861 Ry estimated scf accuracy < 0.00241825 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-06, avg # of iterations = 5.5 total cpu time spent up to now is 25.3 secs total energy = -364.85872049 Ry Harris-Foulkes estimate = -364.85882584 Ry estimated scf accuracy < 0.00036420 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-07, avg # of iterations = 2.2 total cpu time spent up to now is 28.2 secs total energy = -364.85872746 Ry Harris-Foulkes estimate = -364.85877096 Ry estimated scf accuracy < 0.00024998 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-07, avg # of iterations = 2.1 total cpu time spent up to now is 31.1 secs total energy = -364.85874181 Ry Harris-Foulkes estimate = -364.85875140 Ry estimated scf accuracy < 0.00002732 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 34.5 secs total energy = -364.85874760 Ry Harris-Foulkes estimate = -364.85874800 Ry estimated scf accuracy < 0.00000157 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 37.3 secs total energy = -364.85874769 Ry Harris-Foulkes estimate = -364.85874775 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-10, avg # of iterations = 3.1 total cpu time spent up to now is 40.8 secs total energy = -364.85874774 Ry Harris-Foulkes estimate = -364.85874774 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 2.0 total cpu time spent up to now is 43.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4287 PWs) bands (ev): -58.2216 -58.2216 -58.2215 -58.2215 -31.0733 -31.0733 -31.0730 -31.0730 -22.3920 -22.3920 -22.3917 -22.3917 -22.3021 -22.3021 -22.3020 -22.3020 -4.6467 -4.6467 -4.3201 -4.3201 -3.5577 -3.5577 -3.0326 -3.0326 3.4379 3.4379 4.7390 4.7390 6.7986 6.7986 7.6994 7.6994 7.7435 7.7435 7.7949 7.7949 7.8028 7.8028 8.6201 8.6201 8.6797 8.6797 8.9567 8.9567 9.0052 9.0052 9.5534 9.5534 9.9681 9.9681 11.0184 11.0184 12.6425 12.6425 12.7985 12.7985 12.8993 12.8993 12.9228 12.9228 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 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 0.0900 ( 4287 PWs) bands (ev): -58.2216 -58.2216 -58.2216 -58.2216 -31.0732 -31.0732 -31.0731 -31.0731 -22.3919 -22.3919 -22.3918 -22.3918 -22.3021 -22.3021 -22.3019 -22.3019 -4.5856 -4.5856 -4.4306 -4.4306 -3.4002 -3.4002 -3.1461 -3.1461 3.6826 3.6826 4.2914 4.2914 7.3903 7.3903 7.7101 7.7101 7.7321 7.7321 7.7750 7.7750 7.8459 7.8459 8.5713 8.5713 8.6694 8.6694 8.7105 8.7105 8.9693 8.9693 8.9935 8.9935 10.5497 10.5497 10.9160 10.9160 12.6829 12.6829 12.7845 12.7845 12.8255 12.8255 12.9084 12.9084 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 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 0.1283-0.0000 ( 4280 PWs) bands (ev): -58.2205 -58.2205 -58.2205 -58.2205 -31.0779 -31.0779 -31.0777 -31.0777 -22.3949 -22.3949 -22.3947 -22.3947 -22.3223 -22.3223 -22.3223 -22.3223 -4.4874 -4.4874 -4.1649 -4.1649 -3.4750 -3.4750 -2.9741 -2.9741 3.6512 3.6512 4.9375 4.9375 6.6553 6.6553 7.1641 7.1641 7.2202 7.2202 7.8615 7.8615 7.9074 7.9074 8.1835 8.1835 8.4412 8.4412 8.5598 8.5598 8.7059 8.7059 9.5322 9.5322 9.9395 9.9395 10.6257 10.6257 12.4319 12.4319 12.6579 12.6579 12.7270 12.7270 12.8364 12.8364 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 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 0.1283 0.0900 ( 4282 PWs) bands (ev): -58.2205 -58.2205 -58.2205 -58.2205 -31.0779 -31.0779 -31.0778 -31.0778 -22.3949 -22.3949 -22.3948 -22.3948 -22.3223 -22.3223 -22.3223 -22.3223 -4.4277 -4.4277 -4.2754 -4.2754 -3.3221 -3.3221 -3.0806 -3.0806 3.8868 3.8868 4.4819 4.4819 7.0966 7.0966 7.1882 7.1882 7.3179 7.3179 7.8639 7.8639 7.8832 7.8832 8.0546 8.0546 8.4631 8.4631 8.5246 8.5246 8.7237 8.7237 8.9740 8.9740 10.3272 10.3272 10.5633 10.5633 12.5162 12.5162 12.6210 12.6210 12.7786 12.7786 12.8495 12.8495 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 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 0.2566-0.0000 ( 4318 PWs) bands (ev): -58.2179 -58.2179 -58.2179 -58.2179 -31.0899 -31.0899 -31.0899 -31.0899 -22.4171 -22.4171 -22.4171 -22.4171 -22.3585 -22.3585 -22.3585 -22.3585 -4.0499 -4.0499 -3.7470 -3.7470 -3.2480 -3.2480 -2.8191 -2.8191 4.2058 4.2058 5.4038 5.4038 5.9586 5.9586 6.1613 6.1613 6.2482 6.2482 7.1804 7.1804 7.8454 7.8454 7.8992 7.8992 8.0262 8.0262 8.1899 8.1899 8.2835 8.2835 9.2402 9.2402 9.5850 9.5850 9.8910 9.8910 11.9463 11.9463 12.4412 12.4412 12.6933 12.6933 12.7917 12.7917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0900 ( 4299 PWs) bands (ev): -58.2179 -58.2179 -58.2178 -58.2178 -31.0899 -31.0899 -31.0898 -31.0898 -22.4171 -22.4171 -22.4170 -22.4170 -22.3585 -22.3585 -22.3584 -22.3584 -3.9957 -3.9957 -3.8549 -3.8549 -3.1097 -3.1097 -2.9058 -2.9058 4.4105 4.4105 4.9453 4.9453 5.9869 5.9869 6.0648 6.0648 6.7161 6.7161 7.0894 7.0894 7.9151 7.9151 7.9521 7.9521 8.0503 8.0503 8.2088 8.2088 8.3197 8.3197 8.7839 8.7839 9.7514 9.7514 9.8591 9.8591 12.1350 12.1350 12.4297 12.4297 12.5881 12.5881 12.6938 12.6938 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 0.4163 0.4163 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4306 PWs) bands (ev): -58.2148 -58.2148 -58.2148 -58.2148 -31.1035 -31.1035 -31.1035 -31.1035 -22.4707 -22.4707 -22.4707 -22.4707 -22.3696 -22.3696 -22.3696 -22.3696 -3.4659 -3.4659 -3.2182 -3.2182 -2.9471 -2.9471 -2.6332 -2.6332 4.4739 4.4739 4.8143 4.8143 5.4039 5.4039 5.5288 5.5288 6.0247 6.0247 6.1830 6.1830 7.3679 7.3679 7.4263 7.4263 7.5420 7.5420 8.4263 8.4263 8.5475 8.5475 9.0043 9.0043 9.1320 9.1320 9.4024 9.4024 12.2052 12.2052 12.5185 12.5185 12.7787 12.7787 13.0225 13.0225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0900 ( 4305 PWs) bands (ev): -58.2148 -58.2148 -58.2148 -58.2148 -31.1035 -31.1035 -31.1035 -31.1035 -22.4707 -22.4707 -22.4707 -22.4707 -22.3696 -22.3696 -22.3696 -22.3696 -3.4238 -3.4238 -3.3120 -3.3120 -2.8370 -2.8370 -2.6921 -2.6921 4.5863 4.5863 4.7716 4.7716 5.3292 5.3292 5.3911 5.3911 6.0766 6.0766 6.2132 6.2132 7.4118 7.4118 7.4888 7.4888 7.7416 7.7416 8.3266 8.3266 8.5150 8.5150 8.6914 8.6914 9.3076 9.3076 9.3856 9.3856 12.3366 12.3366 12.5233 12.5233 12.7243 12.7243 12.7704 12.7704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 4318 PWs) bands (ev): -58.2129 -58.2129 -58.2128 -58.2128 -31.1125 -31.1125 -31.1124 -31.1124 -22.5109 -22.5109 -22.5108 -22.5108 -22.3711 -22.3711 -22.3711 -22.3711 -2.9906 -2.9906 -2.8422 -2.8422 -2.7081 -2.7081 -2.5186 -2.5186 3.9583 3.9583 4.0828 4.0828 4.9637 4.9637 5.5623 5.5623 5.8186 5.8186 6.0624 6.0624 7.0920 7.0920 7.2642 7.2642 7.2927 7.2927 8.5371 8.5371 8.5825 8.5825 9.0027 9.0027 9.1060 9.1060 9.4530 9.4530 12.7503 12.7503 12.7938 12.7938 13.0220 13.0220 13.2256 13.2256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0900 ( 4325 PWs) bands (ev): -58.2129 -58.2129 -58.2129 -58.2129 -31.1125 -31.1125 -31.1125 -31.1125 -22.5109 -22.5109 -22.5108 -22.5108 -22.3711 -22.3711 -22.3711 -22.3711 -2.9664 -2.9664 -2.9007 -2.9007 -2.6395 -2.6395 -2.5533 -2.5533 4.0027 4.0027 4.0649 4.0649 5.0257 5.0257 5.2740 5.2740 5.9668 5.9668 6.0666 6.0666 7.1315 7.1315 7.2155 7.2155 7.5974 7.5974 8.2212 8.2212 8.6359 8.6359 8.8124 8.8124 9.3096 9.3096 9.4230 9.4230 12.7589 12.7589 12.7808 12.7808 13.0288 13.0288 13.1031 13.1031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 4287 PWs) bands (ev): -58.2187 -58.2187 -58.2186 -58.2186 -31.0866 -31.0866 -31.0857 -31.0857 -22.4063 -22.4063 -22.4056 -22.4056 -22.3538 -22.3538 -22.3501 -22.3501 -4.1886 -4.1886 -3.8776 -3.8776 -3.3197 -3.3197 -2.8668 -2.8668 4.0442 4.0442 5.2895 5.2895 6.3230 6.3230 6.4204 6.4204 6.4794 6.4794 7.4728 7.4728 7.8665 7.8665 7.9004 7.9004 7.9473 7.9473 8.1301 8.1301 8.4853 8.4853 9.4050 9.4050 9.7927 9.7927 10.0647 10.0647 12.0331 12.0331 12.4651 12.4651 12.6060 12.6060 12.6236 12.6236 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 0.0331 0.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0900 ( 4292 PWs) bands (ev): -58.2187 -58.2187 -58.2186 -58.2186 -31.0866 -31.0866 -31.0858 -31.0858 -22.4063 -22.4063 -22.4057 -22.4057 -22.3538 -22.3538 -22.3501 -22.3501 -4.1325 -4.1325 -3.9867 -3.9867 -3.1763 -3.1763 -2.9599 -2.9599 4.2602 4.2602 4.8211 4.8211 6.3450 6.3450 6.4055 6.4055 6.9694 6.9694 7.4319 7.4319 7.8046 7.8046 7.8438 7.8438 7.9520 7.9520 8.1155 8.1155 8.5924 8.5924 9.0232 9.0232 9.9406 9.9406 10.0524 10.0524 12.2125 12.2125 12.4627 12.4627 12.5357 12.5357 12.6195 12.6195 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 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 = 0.1111 0.3208-0.0000 ( 4307 PWs) bands (ev): -58.2158 -58.2158 -58.2158 -58.2158 -31.1000 -31.1000 -31.0980 -31.0980 -22.4486 -22.4486 -22.4435 -22.4435 -22.3747 -22.3747 -22.3723 -22.3723 -3.6739 -3.6739 -3.3983 -3.3983 -3.0516 -3.0516 -2.6928 -2.6928 4.6117 4.6117 5.3268 5.3268 5.4820 5.4820 5.8839 5.8839 5.9494 5.9494 6.4917 6.4917 7.0081 7.0081 7.4548 7.4548 7.8409 7.8409 8.1444 8.1444 8.2112 8.2112 9.0676 9.0676 9.4313 9.4313 9.6843 9.6843 11.8553 11.8553 12.4393 12.4393 12.7199 12.7199 12.8217 12.8217 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 0.9900 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0900 ( 4303 PWs) bands (ev): -58.2158 -58.2158 -58.2158 -58.2158 -31.1000 -31.1000 -31.0980 -31.0980 -22.4485 -22.4485 -22.4434 -22.4434 -22.3747 -22.3747 -22.3723 -22.3723 -3.6275 -3.6275 -3.4987 -3.4987 -2.9295 -2.9295 -2.7620 -2.7620 4.7813 4.7813 5.2105 5.2105 5.4025 5.4025 5.5055 5.5055 6.3467 6.3467 6.5293 6.5293 7.1062 7.1062 7.3513 7.3513 7.8676 7.8676 8.0961 8.0961 8.3930 8.3930 8.7983 8.7983 9.4698 9.4698 9.6785 9.6785 12.0332 12.0332 12.3815 12.3815 12.6864 12.6864 12.7521 12.7521 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 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 4319 PWs) bands (ev): -58.2133 -58.2133 -58.2133 -58.2133 -31.1119 -31.1119 -31.1088 -31.1088 -22.4990 -22.4990 -22.4875 -22.4875 -22.3794 -22.3794 -22.3793 -22.3793 -3.1293 -3.1293 -2.9298 -2.9298 -2.7692 -2.7692 -2.5378 -2.5378 4.3472 4.3472 4.4688 4.4688 5.2169 5.2169 5.6507 5.6507 5.6945 5.6945 6.1344 6.1344 6.7941 6.7941 7.1975 7.1975 7.5460 7.5460 7.8224 7.8224 8.0684 8.0684 8.7304 8.7304 9.3806 9.3806 9.7502 9.7502 12.2425 12.2425 12.8054 12.8054 13.0422 13.0422 13.1956 13.1956 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 0.4384 0.4384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0900 ( 4312 PWs) bands (ev): -58.2133 -58.2133 -58.2133 -58.2133 -31.1119 -31.1119 -31.1087 -31.1087 -22.4990 -22.4990 -22.4875 -22.4875 -22.3794 -22.3794 -22.3793 -22.3793 -3.1015 -3.1015 -3.0015 -3.0015 -2.6840 -2.6840 -2.5794 -2.5794 4.3965 4.3965 4.4619 4.4619 5.2174 5.2174 5.3780 5.3780 5.9112 5.9112 6.0947 6.0947 6.9251 6.9251 7.1204 7.1204 7.6383 7.6383 7.8634 7.8634 8.1145 8.1145 8.4434 8.4434 9.4687 9.4687 9.7496 9.7496 12.3716 12.3716 12.6686 12.6686 13.0403 13.0403 13.0915 13.0915 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 0.4496 0.4496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 4322 PWs) bands (ev): -58.2123 -58.2123 -58.2123 -58.2123 -31.1166 -31.1166 -31.1131 -31.1131 -22.5197 -22.5197 -22.5059 -22.5059 -22.3811 -22.3811 -22.3802 -22.3802 -2.8671 -2.8671 -2.7372 -2.7372 -2.6338 -2.6338 -2.4875 -2.4875 4.0436 4.0436 4.1292 4.1292 4.9024 4.9024 5.3775 5.3775 5.9692 5.9692 6.0552 6.0552 6.8529 6.8529 7.0708 7.0708 7.3767 7.3767 7.7236 7.7236 8.0437 8.0437 8.6047 8.6047 9.4954 9.4954 9.9207 9.9207 12.6452 12.6452 12.8729 12.8729 13.1066 13.1066 13.5135 13.5135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0900 ( 4311 PWs) bands (ev): -58.2123 -58.2123 -58.2123 -58.2123 -31.1166 -31.1166 -31.1130 -31.1130 -22.5196 -22.5196 -22.5058 -22.5058 -22.3811 -22.3811 -22.3801 -22.3801 -2.8556 -2.8556 -2.7739 -2.7739 -2.5816 -2.5816 -2.5146 -2.5146 4.0670 4.0670 4.1305 4.1305 4.9605 4.9605 5.1804 5.1804 6.0183 6.0183 6.0897 6.0897 6.9081 6.9081 7.0389 7.0389 7.5377 7.5377 7.8322 7.8322 7.9738 7.9738 8.2900 8.2900 9.6089 9.6089 9.9198 9.9198 12.6659 12.6659 12.8675 12.8675 13.1218 13.1218 13.5263 13.5263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 4295 PWs) bands (ev): -58.2135 -58.2135 -58.2134 -58.2134 -31.1115 -31.1115 -31.1072 -31.1072 -22.4885 -22.4885 -22.4709 -22.4709 -22.3902 -22.3902 -22.3884 -22.3884 -3.1877 -3.1877 -2.9656 -2.9656 -2.7922 -2.7922 -2.5436 -2.5436 4.7080 4.7080 4.8685 4.8685 5.4733 5.4733 5.5404 5.5404 5.6294 5.6294 6.1888 6.1888 6.5139 6.5139 7.0605 7.0605 7.2159 7.2159 7.4217 7.4217 7.9499 7.9499 8.6636 8.6636 9.5276 9.5276 9.8522 9.8522 11.9134 11.9134 12.9023 12.9023 13.0472 13.0472 13.1535 13.1535 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0900 ( 4302 PWs) bands (ev): -58.2135 -58.2135 -58.2135 -58.2135 -31.1116 -31.1116 -31.1072 -31.1072 -22.4885 -22.4885 -22.4710 -22.4710 -22.3902 -22.3902 -22.3885 -22.3885 -3.1593 -3.1593 -3.0415 -3.0415 -2.7005 -2.7005 -2.5882 -2.5882 4.7698 4.7698 4.8524 4.8524 5.3543 5.3543 5.4375 5.4375 5.8343 5.8343 6.1055 6.1055 6.6817 6.6817 6.9515 6.9515 7.1821 7.1821 7.3706 7.3706 8.1657 8.1657 8.4993 8.4993 9.5580 9.5580 9.8384 9.8384 12.1005 12.1005 12.5635 12.5635 13.0875 13.0875 13.1405 13.1405 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 4310 PWs) bands (ev): -58.2120 -58.2120 -58.2120 -58.2120 -31.1192 -31.1192 -31.1133 -31.1133 -22.5158 -22.5158 -22.4881 -22.4881 -22.4026 -22.4026 -22.3961 -22.3961 -2.8164 -2.8164 -2.6604 -2.6604 -2.5832 -2.5832 -2.4596 -2.4596 4.4943 4.4943 4.6332 4.6332 4.9881 4.9881 5.1872 5.1872 5.8230 5.8230 6.2505 6.2505 6.4457 6.4457 6.5728 6.5728 6.9311 6.9311 7.1285 7.1285 7.6490 7.6490 8.2510 8.2510 9.8424 9.8424 10.1816 10.1816 12.2518 12.2518 12.4969 12.4969 13.1591 13.1591 13.4234 13.4234 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0900 ( 4316 PWs) bands (ev): -58.2120 -58.2120 -58.2120 -58.2120 -31.1192 -31.1192 -31.1133 -31.1133 -22.5158 -22.5158 -22.4882 -22.4882 -22.4027 -22.4027 -22.3962 -22.3962 -2.8096 -2.8096 -2.6912 -2.6912 -2.5372 -2.5372 -2.4816 -2.4816 4.5221 4.5221 4.6288 4.6288 4.9886 4.9886 5.1048 5.1048 5.9410 5.9410 6.1757 6.1757 6.4994 6.4994 6.6721 6.6721 6.8140 6.8140 7.0296 7.0296 7.8284 7.8284 8.1153 8.1153 9.8887 9.8887 10.1963 10.1963 12.2907 12.2907 12.4379 12.4379 13.1055 13.1055 13.3315 13.3315 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 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 = 0.3333 0.5774-0.0000 ( 4329 PWs) bands (ev): -58.2115 -58.2115 -58.2115 -58.2115 -31.1222 -31.1222 -31.1152 -31.1152 -22.5207 -22.5207 -22.4825 -22.4825 -22.4180 -22.4180 -22.4048 -22.4048 -2.6892 -2.6892 -2.5490 -2.5490 -2.4691 -2.4691 -2.4624 -2.4624 4.8080 4.8080 4.8784 4.8784 4.9698 4.9698 5.2012 5.2012 5.4926 5.4926 5.6177 5.6177 6.3380 6.3380 6.4949 6.4949 6.5002 6.5002 7.1799 7.1799 7.7333 7.7333 7.7891 7.7891 10.1950 10.1950 10.5685 10.5685 11.8923 11.8923 11.9348 11.9348 13.3566 13.3566 13.3579 13.3579 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 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 = 0.3333 0.5774 0.0900 ( 4332 PWs) bands (ev): -58.2115 -58.2115 -58.2115 -58.2115 -31.1222 -31.1222 -31.1152 -31.1152 -22.5206 -22.5206 -22.4825 -22.4825 -22.4180 -22.4180 -22.4048 -22.4048 -2.6893 -2.6893 -2.5490 -2.5490 -2.4691 -2.4691 -2.4624 -2.4624 4.8540 4.8540 4.8659 4.8659 4.9360 4.9360 5.1014 5.1014 5.5867 5.5867 5.7168 5.7168 6.2681 6.2681 6.3848 6.3848 6.6450 6.6450 7.0389 7.0389 7.7657 7.7657 7.8311 7.8311 10.2235 10.2235 10.5975 10.5975 11.9000 11.9000 11.9276 11.9276 13.0503 13.0503 13.1585 13.1585 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 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 0.1283-0.0900 ( 4282 PWs) bands (ev): -58.2205 -58.2205 -58.2205 -58.2205 -31.0779 -31.0779 -31.0778 -31.0778 -22.3949 -22.3949 -22.3948 -22.3948 -22.3223 -22.3223 -22.3223 -22.3223 -4.4277 -4.4277 -4.2754 -4.2754 -3.3221 -3.3221 -3.0806 -3.0806 3.8868 3.8868 4.4819 4.4819 7.0966 7.0966 7.1882 7.1882 7.3179 7.3179 7.8639 7.8639 7.8832 7.8832 8.0546 8.0546 8.4631 8.4631 8.5246 8.5246 8.7237 8.7237 8.9740 8.9740 10.3272 10.3272 10.5633 10.5633 12.5162 12.5162 12.6210 12.6210 12.7786 12.7786 12.8495 12.8495 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 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 0.2566-0.0900 ( 4299 PWs) bands (ev): -58.2179 -58.2179 -58.2178 -58.2178 -31.0899 -31.0899 -31.0898 -31.0898 -22.4171 -22.4171 -22.4170 -22.4170 -22.3585 -22.3585 -22.3584 -22.3584 -3.9957 -3.9957 -3.8549 -3.8549 -3.1097 -3.1097 -2.9058 -2.9058 4.4105 4.4105 4.9453 4.9453 5.9869 5.9869 6.0648 6.0648 6.7161 6.7161 7.0894 7.0894 7.9151 7.9151 7.9521 7.9521 8.0503 8.0503 8.2088 8.2088 8.3197 8.3197 8.7839 8.7839 9.7514 9.7514 9.8591 9.8591 12.1350 12.1350 12.4297 12.4297 12.5881 12.5881 12.6938 12.6938 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 0.4163 0.4163 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0900 ( 4305 PWs) bands (ev): -58.2148 -58.2148 -58.2148 -58.2148 -31.1035 -31.1035 -31.1035 -31.1035 -22.4707 -22.4707 -22.4707 -22.4707 -22.3696 -22.3696 -22.3696 -22.3696 -3.4238 -3.4238 -3.3120 -3.3120 -2.8370 -2.8370 -2.6921 -2.6921 4.5863 4.5863 4.7716 4.7716 5.3292 5.3292 5.3911 5.3911 6.0766 6.0766 6.2132 6.2132 7.4118 7.4118 7.4888 7.4888 7.7416 7.7416 8.3266 8.3266 8.5150 8.5150 8.6914 8.6914 9.3076 9.3076 9.3856 9.3856 12.3366 12.3366 12.5233 12.5233 12.7243 12.7243 12.7704 12.7704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0900 ( 4325 PWs) bands (ev): -58.2129 -58.2129 -58.2129 -58.2129 -31.1125 -31.1125 -31.1125 -31.1125 -22.5109 -22.5109 -22.5108 -22.5108 -22.3711 -22.3711 -22.3711 -22.3711 -2.9664 -2.9664 -2.9007 -2.9007 -2.6395 -2.6395 -2.5533 -2.5533 4.0027 4.0027 4.0648 4.0648 5.0257 5.0257 5.2740 5.2740 5.9668 5.9668 6.0667 6.0667 7.1315 7.1315 7.2155 7.2155 7.5974 7.5974 8.2212 8.2212 8.6359 8.6359 8.8124 8.8124 9.3096 9.3096 9.4230 9.4230 12.7589 12.7589 12.7808 12.7808 13.0288 13.0288 13.1031 13.1031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.0900 ( 4303 PWs) bands (ev): -58.2158 -58.2158 -58.2158 -58.2158 -31.1000 -31.1000 -31.0980 -31.0980 -22.4485 -22.4485 -22.4434 -22.4434 -22.3747 -22.3747 -22.3723 -22.3723 -3.6275 -3.6275 -3.4987 -3.4987 -2.9295 -2.9295 -2.7620 -2.7620 4.7813 4.7813 5.2105 5.2105 5.4025 5.4025 5.5055 5.5055 6.3467 6.3467 6.5293 6.5293 7.1062 7.1062 7.3513 7.3513 7.8677 7.8677 8.0962 8.0962 8.3929 8.3929 8.7983 8.7983 9.4698 9.4698 9.6785 9.6785 12.0333 12.0333 12.3815 12.3815 12.6864 12.6864 12.7521 12.7521 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 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.0900 ( 4312 PWs) bands (ev): -58.2133 -58.2133 -58.2133 -58.2133 -31.1119 -31.1119 -31.1087 -31.1087 -22.4990 -22.4990 -22.4875 -22.4875 -22.3794 -22.3794 -22.3793 -22.3793 -3.1015 -3.1015 -3.0014 -3.0014 -2.6840 -2.6840 -2.5794 -2.5794 4.3965 4.3965 4.4619 4.4619 5.2173 5.2173 5.3780 5.3780 5.9112 5.9112 6.0947 6.0947 6.9251 6.9251 7.1204 7.1204 7.6383 7.6383 7.8634 7.8634 8.1145 8.1145 8.4434 8.4434 9.4687 9.4687 9.7496 9.7496 12.3716 12.3716 12.6686 12.6686 13.0403 13.0403 13.0915 13.0915 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 0.4496 0.4496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.0900 ( 4316 PWs) bands (ev): -58.2120 -58.2120 -58.2120 -58.2120 -31.1192 -31.1192 -31.1133 -31.1133 -22.5158 -22.5158 -22.4882 -22.4882 -22.4027 -22.4027 -22.3962 -22.3962 -2.8096 -2.8096 -2.6912 -2.6912 -2.5372 -2.5372 -2.4816 -2.4816 4.5221 4.5221 4.6288 4.6288 4.9886 4.9886 5.1048 5.1048 5.9410 5.9410 6.1757 6.1757 6.4994 6.4994 6.6721 6.6721 6.8140 6.8140 7.0296 7.0296 7.8284 7.8284 8.1153 8.1153 9.8887 9.8887 10.1963 10.1963 12.2907 12.2907 12.4379 12.4379 13.1055 13.1055 13.3315 13.3315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7468 ev ! total energy = -364.85874774 Ry Harris-Foulkes estimate = -364.85874774 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.74798738 Ry hartree contribution = 79.33473816 Ry xc contribution = -107.56240448 Ry ewald contribution = -214.88280065 Ry smearing contrib. (-TS) = -0.00029339 Ry convergence has been achieved in 11 iterations Writing output data file TaSe2.save init_run : 1.89s CPU 1.96s WALL ( 1 calls) electrons : 39.46s CPU 40.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.02s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 33.47s CPU 34.06s WALL ( 12 calls) sum_band : 5.41s CPU 5.50s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.50s CPU 0.52s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.07s WALL ( 775 calls) cegterg : 32.23s CPU 32.63s WALL ( 372 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.95s WALL ( 372 calls) addusdens : 0.33s CPU 0.34s WALL ( 12 calls) Called by *egterg: h_psi : 19.88s CPU 20.23s WALL ( 1393 calls) s_psi : 0.96s CPU 1.11s WALL ( 1393 calls) g_psi : 0.05s CPU 0.05s WALL ( 990 calls) cdiaghg : 8.19s CPU 8.42s WALL ( 1331 calls) cegterg:over : 1.20s CPU 1.14s WALL ( 990 calls) cegterg:upda : 1.00s CPU 0.96s WALL ( 990 calls) cegterg:last : 0.40s CPU 0.37s WALL ( 372 calls) cdiaghg:chol : 0.52s CPU 0.50s WALL ( 1331 calls) cdiaghg:inve : 0.29s CPU 0.29s WALL ( 1331 calls) cdiaghg:para : 0.51s CPU 0.51s WALL ( 2662 calls) Called by h_psi: h_psi:vloc : 16.94s CPU 17.35s WALL ( 1393 calls) h_psi:vnl : 2.90s CPU 2.81s WALL ( 1393 calls) add_vuspsi : 1.28s CPU 1.31s WALL ( 1393 calls) General routines calbec : 2.07s CPU 1.95s WALL ( 1765 calls) fft : 0.09s CPU 0.09s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 19.04s CPU 19.49s WALL ( 275776 calls) interpolate : 0.02s CPU 0.04s WALL ( 96 calls) Parallel routines fft_scatter : 7.95s CPU 8.09s WALL ( 276238 calls) PWSCF : 44.13s CPU 46.53s WALL This run was terminated on: 21:13:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=