Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:48:20 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 65 39 11 2877 1381 211 Max 66 40 12 2880 1402 214 Sum 2347 1429 421 103597 50105 7647 bravais-lattice index = 14 lattice parameter (alat) = 10.2346 a.u. unit-cell volume = 1050.8385 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 10.234567 celldm(2)= 1.000000 celldm(3)= 1.131871 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 1.131871 ) 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 0.883493 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 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 O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2208732), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4417465), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2208732), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4417465), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2208732), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4417465), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2208732), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4417465), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2208732), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4417465), wk = 0.0600000 k( 16) = ( 0.0000000 0.2309401 -0.2208732), wk = 0.0600000 k( 17) = ( 0.0000000 0.4618802 -0.2208732), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0600000 Dense grid: 103597 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 50105 G-vectors FFT dimensions: ( 48, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 360, 76) NL pseudopotentials 0.49 Mb ( 180, 180) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2879) G-vector shells 0.01 Mb ( 1320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 360, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.42 Mb ( 180, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99968, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 40.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 7.9 secs total energy = -384.96890923 Ry Harris-Foulkes estimate = -386.14085566 Ry estimated scf accuracy < 1.62057702 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.0 secs total energy = -385.25303555 Ry Harris-Foulkes estimate = -386.16182819 Ry estimated scf accuracy < 1.91060087 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 3.1 total cpu time spent up to now is 15.3 secs total energy = -385.65512931 Ry Harris-Foulkes estimate = -385.68416998 Ry estimated scf accuracy < 0.06235551 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-05, avg # of iterations = 3.7 total cpu time spent up to now is 19.4 secs total energy = -385.66975803 Ry Harris-Foulkes estimate = -385.67302927 Ry estimated scf accuracy < 0.00898762 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 2.0 total cpu time spent up to now is 22.5 secs total energy = -385.67092982 Ry Harris-Foulkes estimate = -385.67097046 Ry estimated scf accuracy < 0.00012450 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 4.1 total cpu time spent up to now is 26.7 secs total energy = -385.67101575 Ry Harris-Foulkes estimate = -385.67102482 Ry estimated scf accuracy < 0.00001958 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 29.9 secs total energy = -385.67101683 Ry Harris-Foulkes estimate = -385.67101817 Ry estimated scf accuracy < 0.00000274 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 33.1 secs total energy = -385.67101747 Ry Harris-Foulkes estimate = -385.67101756 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 3.0 total cpu time spent up to now is 36.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6303 PWs) bands (ev): -26.2756 -26.2756 -26.2119 -26.2119 -24.6416 -24.6416 -24.6380 -24.6380 -24.6232 -24.6232 -24.6197 -24.6197 -18.5788 -18.5788 -18.3606 -18.3606 -9.7072 -9.7072 -9.4929 -9.4929 -7.4132 -7.4132 -7.4061 -7.4061 -7.3291 -7.3291 -7.3218 -7.3218 -6.1615 -6.1615 -6.1285 -6.1285 -5.4312 -5.4312 -5.4211 -5.4211 -5.2635 -5.2635 -5.2596 -5.2596 -4.3237 -4.3237 -4.3044 -4.3044 -4.2530 -4.2530 -4.2275 -4.2275 -3.6930 -3.6930 -3.5849 -3.5849 -3.2185 -3.2185 -3.0973 -3.0973 -1.5962 -1.5962 -1.5789 -1.5789 -0.9631 -0.9631 -0.9419 -0.9419 5.3776 5.3776 8.5873 8.5873 9.1592 9.1592 9.1847 9.1847 9.8516 9.8522 9.8801 9.8802 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 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 0.2209 ( 6308 PWs) bands (ev): -26.2678 -26.2678 -26.2198 -26.2198 -24.6410 -24.6410 -24.6375 -24.6375 -24.6238 -24.6238 -24.6202 -24.6202 -18.5761 -18.5761 -18.3639 -18.3639 -9.6988 -9.6988 -9.5036 -9.5036 -7.4874 -7.4874 -7.4810 -7.4810 -7.2514 -7.2514 -7.2434 -7.2434 -6.2515 -6.2515 -5.9839 -5.9839 -5.4786 -5.4786 -5.4711 -5.4711 -5.2161 -5.2161 -5.2090 -5.2090 -4.3536 -4.3536 -4.3343 -4.3343 -4.2139 -4.2139 -4.1890 -4.1890 -3.6893 -3.6893 -3.5887 -3.5887 -3.2559 -3.2559 -3.1509 -3.1509 -1.6291 -1.6291 -1.6117 -1.6117 -0.9415 -0.9415 -0.9204 -0.9204 5.7399 5.7399 7.9164 7.9164 9.2328 9.2328 9.2577 9.2577 9.7455 9.7456 9.7730 9.7730 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 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 0.0000-0.4417 ( 6278 PWs) bands (ev): -26.2554 -26.2554 -26.2322 -26.2322 -24.6405 -24.6405 -24.6369 -24.6369 -24.6243 -24.6243 -24.6207 -24.6207 -18.5734 -18.5734 -18.3673 -18.3673 -9.6893 -9.6893 -9.5155 -9.5155 -7.5292 -7.5292 -7.5231 -7.5231 -7.2062 -7.2062 -7.1977 -7.1977 -6.2828 -6.2828 -5.8951 -5.8951 -5.5130 -5.5130 -5.5066 -5.5066 -5.1816 -5.1816 -5.1727 -5.1727 -4.3713 -4.3713 -4.3527 -4.3527 -4.1868 -4.1868 -4.1619 -4.1619 -3.6853 -3.6853 -3.5928 -3.5928 -3.3239 -3.3239 -3.1761 -3.1761 -1.6603 -1.6603 -1.6426 -1.6426 -0.9217 -0.9217 -0.9008 -0.9008 6.4649 6.4649 6.9822 6.9822 9.3624 9.3624 9.3856 9.3856 9.5836 9.5836 9.6121 9.6122 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 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 ( 6282 PWs) bands (ev): -26.2637 -26.2637 -26.2105 -26.2105 -24.6550 -24.6550 -24.6423 -24.6423 -24.6264 -24.6264 -24.6194 -24.6194 -18.5604 -18.5604 -18.3789 -18.3789 -9.6270 -9.6270 -9.4463 -9.4463 -7.4853 -7.4853 -7.4058 -7.4058 -7.3136 -7.3136 -7.2706 -7.2706 -6.1511 -6.1511 -6.1385 -6.1385 -5.4286 -5.4286 -5.4090 -5.4090 -5.2651 -5.2651 -5.2250 -5.2250 -4.4363 -4.4363 -4.3732 -4.3732 -4.3144 -4.3144 -4.2280 -4.2280 -3.7310 -3.7310 -3.6437 -3.6437 -3.1881 -3.1881 -3.0891 -3.0891 -1.6124 -1.6124 -1.5679 -1.5679 -1.0185 -1.0185 -0.9174 -0.9174 5.7703 5.7703 8.5827 8.5827 9.1672 9.1672 9.2092 9.2092 9.6267 9.6268 9.8859 9.8860 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 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 0.2209 ( 6284 PWs) bands (ev): -26.2571 -26.2571 -26.2171 -26.2171 -24.6535 -24.6535 -24.6417 -24.6417 -24.6281 -24.6281 -24.6200 -24.6200 -18.5584 -18.5584 -18.3817 -18.3817 -9.6196 -9.6196 -9.4550 -9.4550 -7.4834 -7.4834 -7.4734 -7.4734 -7.3154 -7.3154 -7.1980 -7.1980 -6.2198 -6.2198 -6.0016 -6.0016 -5.4757 -5.4757 -5.4494 -5.4494 -5.2352 -5.2352 -5.2046 -5.2046 -4.4219 -4.4219 -4.4015 -4.4015 -4.3345 -4.3345 -4.1896 -4.1896 -3.7224 -3.7224 -3.6463 -3.6463 -3.2140 -3.2140 -3.1265 -3.1265 -1.6512 -1.6512 -1.5579 -1.5579 -1.0170 -1.0170 -0.8953 -0.8953 6.1049 6.1049 8.0629 8.0629 9.0761 9.0761 9.3290 9.3290 9.5263 9.5263 9.7339 9.7339 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 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 0.2309-0.4417 ( 6284 PWs) bands (ev): -26.2468 -26.2468 -26.2274 -26.2274 -24.6525 -24.6525 -24.6401 -24.6401 -24.6291 -24.6291 -24.6216 -24.6216 -18.5562 -18.5562 -18.3847 -18.3847 -9.6124 -9.6124 -9.4633 -9.4633 -7.5406 -7.5406 -7.4715 -7.4715 -7.2518 -7.2518 -7.2020 -7.2020 -6.2332 -6.2332 -5.9142 -5.9142 -5.5047 -5.5047 -5.4890 -5.4890 -5.2485 -5.2485 -5.1627 -5.1627 -4.4580 -4.4580 -4.4052 -4.4052 -4.2949 -4.2949 -4.1876 -4.1876 -3.7181 -3.7181 -3.6460 -3.6460 -3.2565 -3.2565 -3.1447 -3.1447 -1.6467 -1.6467 -1.6000 -1.6000 -0.9826 -0.9826 -0.8977 -0.8977 6.7716 6.7716 7.2300 7.2300 9.1630 9.1630 9.2413 9.2414 9.4804 9.4804 9.7754 9.7754 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 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 ( 6270 PWs) bands (ev): -26.2402 -26.2402 -26.2122 -26.2122 -24.6772 -24.6772 -24.6459 -24.6459 -24.6366 -24.6366 -24.6174 -24.6174 -18.5178 -18.5178 -18.4214 -18.4214 -9.4730 -9.4730 -9.3807 -9.3807 -7.5911 -7.5911 -7.3883 -7.3883 -7.3247 -7.3247 -7.1906 -7.1906 -6.1566 -6.1566 -6.1274 -6.1274 -5.4212 -5.4212 -5.3760 -5.3760 -5.2750 -5.2750 -5.1611 -5.1611 -4.6431 -4.6431 -4.4618 -4.4618 -4.4244 -4.4244 -4.2459 -4.2459 -3.7762 -3.7762 -3.7401 -3.7401 -3.1350 -3.1350 -3.0868 -3.0868 -1.6439 -1.6439 -1.5303 -1.5303 -1.1257 -1.1257 -0.8684 -0.8684 6.7200 6.7200 8.0724 8.0724 9.1756 9.1756 9.2615 9.2615 9.3710 9.3710 9.9134 9.9134 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 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 0.2209 ( 6260 PWs) bands (ev): -26.2365 -26.2365 -26.2156 -26.2156 -24.6751 -24.6751 -24.6446 -24.6446 -24.6387 -24.6387 -24.6188 -24.6188 -18.5170 -18.5170 -18.4232 -18.4232 -9.4656 -9.4656 -9.3871 -9.3871 -7.5651 -7.5651 -7.3977 -7.3977 -7.3491 -7.3491 -7.1826 -7.1826 -6.1555 -6.1555 -6.0395 -6.0395 -5.4373 -5.4373 -5.4253 -5.4253 -5.3069 -5.3069 -5.1578 -5.1578 -4.6222 -4.6222 -4.4888 -4.4888 -4.4560 -4.4560 -4.2177 -4.2177 -3.7607 -3.7607 -3.7449 -3.7449 -3.1464 -3.1464 -3.0984 -3.0984 -1.6527 -1.6527 -1.4804 -1.4804 -1.1480 -1.1480 -0.8666 -0.8666 6.9928 6.9928 8.0058 8.0058 8.9032 8.9032 9.2447 9.2447 9.3281 9.3282 9.8920 9.8920 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 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 0.4619-0.4417 ( 6298 PWs) bands (ev): -26.2310 -26.2310 -26.2210 -26.2210 -24.6731 -24.6731 -24.6434 -24.6434 -24.6399 -24.6399 -24.6210 -24.6210 -18.5162 -18.5162 -18.4251 -18.4251 -9.4622 -9.4622 -9.3896 -9.3896 -7.5729 -7.5729 -7.3470 -7.3470 -7.3367 -7.3367 -7.2392 -7.2392 -6.1262 -6.1262 -5.9665 -5.9665 -5.4770 -5.4770 -5.4424 -5.4424 -5.3734 -5.3734 -5.1380 -5.1380 -4.6240 -4.6240 -4.5031 -4.5031 -4.4630 -4.4630 -4.2069 -4.2069 -3.7614 -3.7614 -3.7362 -3.7362 -3.1569 -3.1569 -3.1074 -3.1074 -1.6356 -1.6356 -1.4781 -1.4781 -1.1353 -1.1353 -0.8788 -0.8788 7.4417 7.4417 7.7882 7.7882 8.6636 8.6636 9.1368 9.1368 9.2265 9.2265 9.9520 9.9520 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 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 ( 6259 PWs) bands (ev): -26.2455 -26.2455 -26.2110 -26.2110 -24.6748 -24.6748 -24.6439 -24.6439 -24.6291 -24.6291 -24.6228 -24.6228 -18.5284 -18.5284 -18.4108 -18.4108 -9.5073 -9.5073 -9.3891 -9.3891 -7.5870 -7.5870 -7.3795 -7.3795 -7.2813 -7.2813 -7.2451 -7.2451 -6.1474 -6.1474 -6.1368 -6.1368 -5.4330 -5.4330 -5.3734 -5.3734 -5.2769 -5.2769 -5.1726 -5.1726 -4.6009 -4.6009 -4.4686 -4.4686 -4.3299 -4.3299 -4.2724 -4.2724 -3.7813 -3.7813 -3.7273 -3.7273 -3.1463 -3.1463 -3.0842 -3.0842 -1.6621 -1.6621 -1.5018 -1.5018 -1.1232 -1.1232 -0.8708 -0.8708 6.4498 6.4498 8.3843 8.3843 9.1650 9.1650 9.1830 9.1830 9.5535 9.5535 9.6134 9.6134 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 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 0.2209 ( 6297 PWs) bands (ev): -26.2412 -26.2412 -26.2152 -26.2152 -24.6726 -24.6726 -24.6434 -24.6434 -24.6311 -24.6311 -24.6237 -24.6237 -18.5273 -18.5273 -18.4129 -18.4129 -9.5023 -9.5023 -9.3934 -9.3934 -7.5802 -7.5802 -7.3570 -7.3570 -7.3362 -7.3362 -7.2187 -7.2187 -6.1658 -6.1658 -6.0344 -6.0344 -5.4520 -5.4520 -5.4233 -5.4233 -5.3024 -5.3024 -5.1592 -5.1592 -4.5959 -4.5959 -4.4884 -4.4884 -4.3393 -4.3393 -4.2615 -4.2615 -3.7714 -3.7714 -3.7241 -3.7241 -3.1579 -3.1579 -3.1013 -3.1013 -1.6524 -1.6524 -1.5007 -1.5007 -1.1147 -1.1147 -0.8749 -0.8749 6.7251 6.7251 8.1977 8.1977 8.9220 8.9220 9.1938 9.1938 9.4240 9.4240 9.7323 9.7323 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 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 0.3464-0.4417 ( 6290 PWs) bands (ev): -26.2344 -26.2344 -26.2219 -26.2219 -24.6702 -24.6702 -24.6429 -24.6429 -24.6331 -24.6331 -24.6246 -24.6246 -18.5262 -18.5262 -18.4150 -18.4150 -9.4967 -9.4967 -9.3983 -9.3983 -7.5688 -7.5688 -7.3896 -7.3896 -7.3151 -7.3151 -7.2177 -7.2177 -6.1523 -6.1523 -5.9507 -5.9507 -5.4882 -5.4882 -5.4527 -5.4527 -5.3429 -5.3429 -5.1478 -5.1478 -4.5862 -4.5862 -4.5140 -4.5140 -4.3402 -4.3402 -4.2578 -4.2578 -3.7606 -3.7606 -3.7216 -3.7216 -3.1749 -3.1749 -3.1117 -3.1117 -1.6370 -1.6370 -1.5082 -1.5082 -1.1024 -1.1024 -0.8802 -0.8802 7.2786 7.2786 7.6372 7.6372 8.8357 8.8357 9.1925 9.1925 9.3148 9.3148 9.8036 9.8037 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 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 ( 6246 PWs) bands (ev): -26.2292 -26.2292 -26.2163 -26.2163 -24.6871 -24.6871 -24.6397 -24.6397 -24.6370 -24.6370 -24.6237 -24.6237 -18.4919 -18.4919 -18.4472 -18.4472 -9.4097 -9.4097 -9.3692 -9.3692 -7.6537 -7.6537 -7.3235 -7.3235 -7.3195 -7.3195 -7.2165 -7.2165 -6.1480 -6.1480 -6.1287 -6.1287 -5.4338 -5.4338 -5.3438 -5.3438 -5.2948 -5.2948 -5.1352 -5.1352 -4.7112 -4.7112 -4.4426 -4.4426 -4.4167 -4.4167 -4.2991 -4.2991 -3.8056 -3.8056 -3.7911 -3.7911 -3.1121 -3.1121 -3.0911 -3.0911 -1.6950 -1.6950 -1.4224 -1.4224 -1.2204 -1.2204 -0.8430 -0.8430 7.2835 7.2835 7.8054 7.8054 9.1117 9.1117 9.1301 9.1301 9.3842 9.3842 9.6184 9.6184 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 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 0.2209 ( 6262 PWs) bands (ev): -26.2274 -26.2274 -26.2178 -26.2178 -24.6844 -24.6844 -24.6407 -24.6407 -24.6378 -24.6378 -24.6249 -24.6249 -18.4919 -18.4919 -18.4483 -18.4483 -9.4060 -9.4060 -9.3708 -9.3708 -7.6274 -7.6274 -7.3497 -7.3497 -7.3039 -7.3039 -7.2339 -7.2339 -6.1153 -6.1153 -6.0679 -6.0679 -5.4291 -5.4291 -5.3985 -5.3985 -5.3494 -5.3494 -5.1386 -5.1386 -4.7065 -4.7065 -4.4580 -4.4580 -4.4337 -4.4337 -4.2941 -4.2941 -3.7959 -3.7959 -3.7819 -3.7819 -3.1176 -3.1176 -3.0949 -3.0949 -1.6629 -1.6629 -1.4106 -1.4106 -1.2253 -1.2253 -0.8553 -0.8553 7.4770 7.4770 7.9081 7.9081 8.7170 8.7170 9.2588 9.2588 9.3905 9.3905 9.5773 9.5774 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 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 0.5774-0.4417 ( 6270 PWs) bands (ev): -26.2248 -26.2248 -26.2202 -26.2202 -24.6814 -24.6814 -24.6432 -24.6432 -24.6373 -24.6373 -24.6261 -24.6261 -18.4919 -18.4919 -18.4495 -18.4495 -9.4016 -9.4016 -9.3730 -9.3730 -7.5946 -7.5946 -7.3804 -7.3804 -7.2807 -7.2807 -7.2609 -7.2609 -6.0720 -6.0720 -6.0003 -6.0003 -5.4590 -5.4590 -5.4236 -5.4236 -5.4163 -5.4163 -5.1421 -5.1421 -4.7011 -4.7011 -4.4704 -4.4704 -4.4522 -4.4522 -4.2909 -4.2909 -3.7801 -3.7801 -3.7787 -3.7787 -3.1212 -3.1212 -3.1005 -3.1005 -1.6313 -1.6313 -1.3958 -1.3958 -1.2320 -1.2320 -0.8686 -0.8686 7.7692 7.7692 8.0085 8.0085 8.4862 8.4862 9.1471 9.1471 9.1734 9.1734 9.6915 9.6915 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 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 0.2309-0.2209 ( 6284 PWs) bands (ev): -26.2571 -26.2571 -26.2170 -26.2170 -24.6542 -24.6542 -24.6408 -24.6408 -24.6273 -24.6273 -24.6209 -24.6209 -18.5584 -18.5584 -18.3817 -18.3817 -9.6208 -9.6208 -9.4537 -9.4537 -7.5423 -7.5423 -7.3994 -7.3994 -7.2789 -7.2789 -7.2502 -7.2502 -6.2169 -6.2169 -6.0056 -6.0056 -5.4737 -5.4737 -5.4476 -5.4476 -5.2626 -5.2626 -5.1770 -5.1770 -4.4668 -4.4668 -4.3775 -4.3775 -4.2820 -4.2820 -4.2236 -4.2236 -3.7272 -3.7272 -3.6431 -3.6431 -3.2125 -3.2125 -3.1259 -3.1259 -1.6165 -1.6165 -1.6002 -1.6002 -0.9848 -0.9848 -0.9199 -0.9199 6.0972 6.0972 8.0767 8.0767 9.1413 9.1413 9.2988 9.2988 9.3840 9.3840 9.9023 9.9024 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 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 0.4619-0.2209 ( 6260 PWs) bands (ev): -26.2366 -26.2366 -26.2155 -26.2155 -24.6755 -24.6755 -24.6442 -24.6442 -24.6383 -24.6383 -24.6193 -24.6193 -18.5170 -18.5170 -18.4232 -18.4232 -9.4701 -9.4701 -9.3825 -9.3825 -7.5971 -7.5971 -7.3262 -7.3262 -7.3134 -7.3134 -7.2590 -7.2590 -6.1441 -6.1441 -6.0523 -6.0523 -5.4387 -5.4387 -5.4117 -5.4117 -5.3299 -5.3299 -5.1408 -5.1408 -4.6464 -4.6464 -4.4794 -4.4794 -4.4306 -4.4306 -4.2312 -4.2312 -3.7772 -3.7772 -3.7314 -3.7314 -3.1444 -3.1444 -3.0978 -3.0978 -1.6267 -1.6267 -1.5264 -1.5264 -1.1142 -1.1142 -0.8806 -0.8806 6.9487 6.9487 8.1332 8.1332 8.7715 8.7715 9.1530 9.1530 9.4424 9.4425 9.9728 9.9728 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 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 0.9243 ev ! total energy = -385.67101752 Ry Harris-Foulkes estimate = -385.67101752 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -269.97426748 Ry hartree contribution = 163.36716541 Ry xc contribution = -81.94262906 Ry ewald contribution = -197.12128639 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file POF3.save init_run : 1.62s CPU 1.70s WALL ( 1 calls) electrons : 32.81s CPU 33.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 0.93s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 27.77s CPU 28.21s WALL ( 9 calls) sum_band : 4.34s CPU 4.38s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.63s CPU 0.65s WALL ( 10 calls) mix_rho : 0.04s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.11s WALL ( 323 calls) cegterg : 26.78s CPU 27.03s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.49s WALL ( 153 calls) addusdens : 0.47s CPU 0.49s WALL ( 9 calls) Called by *egterg: h_psi : 17.12s CPU 17.30s WALL ( 651 calls) s_psi : 1.10s CPU 1.04s WALL ( 651 calls) g_psi : 0.04s CPU 0.04s WALL ( 481 calls) cdiaghg : 6.16s CPU 6.12s WALL ( 634 calls) cegterg:over : 1.14s CPU 1.14s WALL ( 481 calls) cegterg:upda : 0.77s CPU 0.89s WALL ( 481 calls) cegterg:last : 0.31s CPU 0.32s WALL ( 153 calls) cdiaghg:chol : 0.34s CPU 0.36s WALL ( 634 calls) cdiaghg:inve : 0.24s CPU 0.23s WALL ( 634 calls) cdiaghg:para : 0.40s CPU 0.42s WALL ( 1268 calls) Called by h_psi: h_psi:vloc : 14.63s CPU 14.76s WALL ( 651 calls) h_psi:vnl : 2.39s CPU 2.47s WALL ( 651 calls) add_vuspsi : 1.14s CPU 1.21s WALL ( 651 calls) General routines calbec : 1.72s CPU 1.70s WALL ( 804 calls) fft : 0.13s CPU 0.11s WALL ( 294 calls) ffts : 0.01s CPU 0.02s WALL ( 76 calls) fftw : 16.16s CPU 16.27s WALL ( 153520 calls) interpolate : 0.05s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 5.58s CPU 5.58s WALL ( 153890 calls) PWSCF : 37.21s CPU 39.53s WALL This run was terminated on: 17:48:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=