Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 6:53 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 26 7 2723 1454 223 Max 40 27 8 2736 1477 234 Sum 2865 1903 547 196567 105737 16379 bravais-lattice index = 14 lattice parameter (alat) = 7.1923 a.u. unit-cell volume = 3091.4142 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 242.0000 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)= 7.192297 celldm(2)= 2.879401 celldm(3)= 2.885707 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.879401 0.000000 ) a(3) = ( 0.000000 0.000000 2.885707 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.347294 -0.000000 ) b(3) = ( 0.000000 0.000000 0.346536 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.4397005 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4428534 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.4397005 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4428534 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.4397005 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4428534 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.4397005 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4428534 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1155119), wk = 0.0370370 k( 3) = ( 0.0000000 0.1157648 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1157648 0.1155119), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1155119), wk = 0.0740741 k( 7) = ( 0.1666667 0.1157648 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1157648 0.1155119), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1155119), wk = 0.0740741 k( 11) = ( 0.3333333 0.1157648 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1157648 0.1155119), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1155119), wk = 0.0370370 k( 15) = ( -0.5000000 0.1157648 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1157648 0.1155119), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 196567 G-vectors FFT dimensions: ( 36, 108, 108) Smooth grid: 105737 G-vectors FFT dimensions: ( 30, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 438, 134) NL pseudopotentials 2.27 Mb ( 219, 680) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2734) G-vector shells 0.01 Mb ( 1387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.58 Mb ( 438, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.78 Mb ( 680, 2, 134) Arrays for rho mixing 0.95 Mb ( 7776, 8) Initial potential from superposition of free atoms starting charge 111.99494, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 23.6 secs total energy = -410.25110482 Ry Harris-Foulkes estimate = -411.10679655 Ry estimated scf accuracy < 1.23128273 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.0 total cpu time spent up to now is 42.5 secs total energy = -410.55484149 Ry Harris-Foulkes estimate = -411.16009368 Ry estimated scf accuracy < 1.23586095 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.0 total cpu time spent up to now is 57.4 secs total energy = -410.79879667 Ry Harris-Foulkes estimate = -410.83250766 Ry estimated scf accuracy < 0.06767290 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-05, avg # of iterations = 4.1 total cpu time spent up to now is 76.6 secs total energy = -410.81784602 Ry Harris-Foulkes estimate = -410.83063933 Ry estimated scf accuracy < 0.03566652 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 3.6 total cpu time spent up to now is 91.9 secs total energy = -410.82370437 Ry Harris-Foulkes estimate = -410.82479389 Ry estimated scf accuracy < 0.00226761 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 6.9 total cpu time spent up to now is 115.9 secs total energy = -410.82443386 Ry Harris-Foulkes estimate = -410.82458943 Ry estimated scf accuracy < 0.00037507 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 2.8 total cpu time spent up to now is 131.8 secs total energy = -410.82452193 Ry Harris-Foulkes estimate = -410.82452423 Ry estimated scf accuracy < 0.00002906 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 3.0 total cpu time spent up to now is 148.6 secs total energy = -410.82453726 Ry Harris-Foulkes estimate = -410.82453186 Ry estimated scf accuracy < 0.00000252 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 167.1 secs total energy = -410.82454327 Ry Harris-Foulkes estimate = -410.82453998 Ry estimated scf accuracy < 0.00000169 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 2.1 total cpu time spent up to now is 183.2 secs total energy = -410.82454665 Ry Harris-Foulkes estimate = -410.82454469 Ry estimated scf accuracy < 0.00000077 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-10, avg # of iterations = 3.0 total cpu time spent up to now is 201.7 secs total energy = -410.82455051 Ry Harris-Foulkes estimate = -410.82455146 Ry estimated scf accuracy < 0.00000025 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 221.2 secs total energy = -410.82455414 Ry Harris-Foulkes estimate = -410.82455423 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 3.2 total cpu time spent up to now is 241.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13223 PWs) bands (ev): -8.2301 -8.2301 -7.8776 -7.8776 -7.4335 -7.4335 -7.3441 -7.3441 -7.2144 -7.2144 -6.9137 -6.9137 -6.2932 -6.2932 -6.0846 -6.0846 -5.9593 -5.9593 -5.7401 -5.7401 -5.7067 -5.7067 -5.6109 -5.6109 -2.7073 -2.7073 -2.4622 -2.4622 -2.3581 -2.3581 -1.7715 -1.7715 -1.6992 -1.6992 -1.6283 -1.6283 -0.5975 -0.5975 0.2150 0.2150 1.3274 1.3274 1.6611 1.6611 1.7899 1.7899 2.1895 2.1895 2.5529 2.5529 2.6576 2.6576 2.7136 2.7136 2.7241 2.7241 3.0609 3.0609 3.1466 3.1466 3.3411 3.3411 3.4405 3.4405 3.4461 3.4461 3.5946 3.5946 3.8205 3.8205 3.8491 3.8491 3.9247 3.9247 3.9780 3.9780 4.1862 4.1862 4.3757 4.3757 4.5715 4.5715 4.9135 4.9135 4.9376 4.9376 4.9425 4.9425 5.0577 5.0577 5.0772 5.0772 5.1052 5.1052 5.2172 5.2172 5.2611 5.2611 5.3454 5.3454 5.9911 5.9911 6.0130 6.0130 6.1455 6.1455 6.1678 6.1678 6.2022 6.2022 6.4461 6.4461 7.5324 7.5324 7.9363 7.9363 7.9512 7.9512 8.2235 8.2235 8.5078 8.5078 8.5692 8.5692 8.7429 8.7429 8.9447 8.9447 9.0689 9.0689 9.1140 9.1140 9.1864 9.1864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155 ( 13204 PWs) bands (ev): -8.1427 -8.1427 -7.9407 -7.9407 -7.5928 -7.5928 -7.5248 -7.5248 -6.7959 -6.7959 -6.7373 -6.7373 -6.5295 -6.5295 -6.1805 -6.1805 -5.8520 -5.8520 -5.7908 -5.7908 -5.6654 -5.6654 -5.6636 -5.6636 -2.7007 -2.7007 -2.4240 -2.4240 -2.3660 -2.3660 -2.2986 -2.2986 -1.4877 -1.4877 -1.1608 -1.1608 -0.4885 -0.4885 0.0548 0.0548 1.4394 1.4394 1.5342 1.5342 1.6663 1.6663 1.7445 1.7445 2.3849 2.3849 2.5266 2.5266 2.7326 2.7326 3.0029 3.0029 3.1139 3.1139 3.2431 3.2431 3.3855 3.3855 3.4264 3.4264 3.7243 3.7243 3.7835 3.7835 3.9101 3.9101 3.9620 3.9620 3.9876 3.9876 4.1359 4.1359 4.1800 4.1800 4.4177 4.4177 4.4781 4.4781 4.6370 4.6370 4.8504 4.8504 4.9942 4.9942 5.0178 5.0178 5.0385 5.0385 5.0707 5.0707 5.1982 5.1982 5.2188 5.2188 5.3531 5.3531 5.7001 5.7001 5.9834 5.9834 6.1622 6.1622 6.2567 6.2567 6.2654 6.2654 6.3010 6.3010 7.6014 7.6014 7.7157 7.7157 8.2031 8.2031 8.4170 8.4170 8.5732 8.5732 8.6769 8.6769 8.8005 8.8005 8.8353 8.8353 8.9823 8.9823 9.0261 9.0261 9.2780 9.2780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1158-0.0000 ( 13210 PWs) bands (ev): -8.1625 -8.1625 -7.9940 -7.9940 -7.3851 -7.3851 -7.3415 -7.3415 -7.1599 -7.1599 -7.0306 -7.0306 -6.1744 -6.1744 -6.0999 -6.0999 -5.8428 -5.8428 -5.7695 -5.7695 -5.7601 -5.7601 -5.6765 -5.6765 -2.7231 -2.7231 -2.6698 -2.6698 -2.0721 -2.0721 -1.8434 -1.8434 -1.7728 -1.7728 -1.7137 -1.7137 -0.2642 -0.2642 0.1408 0.1408 1.5166 1.5166 1.6595 1.6595 1.8224 1.8224 2.1500 2.1500 2.2448 2.2448 2.6561 2.6561 2.7067 2.7067 2.7795 2.7795 2.8706 2.8706 2.9038 2.9038 3.3561 3.3561 3.4469 3.4469 3.5072 3.5072 3.5294 3.5294 3.7041 3.7041 3.7986 3.7986 4.0197 4.0197 4.3449 4.3449 4.3945 4.3945 4.5596 4.5596 4.6212 4.6212 4.6463 4.6463 4.8296 4.8296 4.9407 4.9407 4.9803 4.9803 5.0870 5.0870 5.1881 5.1881 5.2674 5.2674 5.3725 5.3725 5.4021 5.4021 5.6434 5.6434 5.9023 5.9023 6.1920 6.1920 6.2253 6.2253 6.3156 6.3156 6.3766 6.3766 7.8069 7.8069 7.9357 7.9357 8.0030 8.0030 8.1232 8.1232 8.3496 8.3496 8.5723 8.5723 8.7673 8.7673 8.9346 8.9346 9.0543 9.0543 9.1182 9.1182 9.2606 9.2606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1158 0.1155 ( 13222 PWs) bands (ev): -8.0850 -8.0850 -7.9722 -7.9722 -7.6379 -7.6379 -7.5696 -7.5696 -6.7661 -6.7661 -6.7318 -6.7318 -6.4018 -6.4018 -6.2391 -6.2391 -5.8148 -5.8148 -5.7703 -5.7703 -5.7167 -5.7167 -5.7029 -5.7029 -2.6813 -2.6813 -2.5597 -2.5597 -2.3949 -2.3949 -2.3082 -2.3082 -1.3407 -1.3407 -1.0908 -1.0908 -0.4450 -0.4450 -0.1106 -0.1106 1.5395 1.5395 1.6328 1.6328 1.7231 1.7231 1.9200 1.9200 2.4524 2.4524 2.5140 2.5140 2.7947 2.7947 2.9419 2.9419 3.0220 3.0220 3.0558 3.0558 3.1027 3.1027 3.2079 3.2079 3.4834 3.4834 3.6137 3.6137 3.9438 3.9438 3.9850 3.9850 4.0780 4.0780 4.2017 4.2017 4.3019 4.3019 4.4125 4.4125 4.5251 4.5251 4.6141 4.6141 5.0117 5.0117 5.0292 5.0292 5.0909 5.0909 5.1445 5.1445 5.1531 5.1531 5.2106 5.2106 5.3790 5.3790 5.5480 5.5480 5.7131 5.7131 5.7537 5.7537 6.0084 6.0084 6.1483 6.1483 6.2551 6.2551 6.3122 6.3122 7.6518 7.6518 7.7439 7.7439 8.2180 8.2180 8.4103 8.4103 8.5607 8.5607 8.6718 8.6718 8.7230 8.7230 8.8260 8.8260 9.0549 9.0549 9.1131 9.1131 9.1377 9.1377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 13175 PWs) bands (ev): -8.0122 -8.0122 -7.6718 -7.6718 -7.2377 -7.2377 -7.1554 -7.1554 -7.0092 -7.0092 -6.7375 -6.7375 -6.1405 -6.1405 -6.0028 -6.0028 -5.9003 -5.9003 -5.6508 -5.6508 -5.6183 -5.6183 -5.5935 -5.5935 -2.8325 -2.8325 -2.5475 -2.5475 -2.3615 -2.3615 -1.8557 -1.8557 -1.7714 -1.7714 -1.6800 -1.6800 -0.7235 -0.7235 -0.2077 -0.2077 1.4400 1.4400 1.4941 1.4941 1.6266 1.6266 1.7701 1.7701 1.8200 1.8200 1.8344 1.8344 2.2053 2.2053 2.2523 2.2523 2.3713 2.3713 2.6911 2.6911 3.0086 3.0086 3.1543 3.1543 3.1668 3.1668 3.3133 3.3133 3.7207 3.7207 3.7664 3.7664 3.8296 3.8296 3.9715 3.9715 4.0619 4.0619 4.1957 4.1957 4.2345 4.2345 4.2548 4.2548 4.6369 4.6369 4.8180 4.8180 4.8584 4.8584 5.3124 5.3124 5.3322 5.3322 5.3791 5.3791 5.4154 5.4154 5.4803 5.4803 5.6147 5.6147 5.8853 5.8853 5.9596 5.9596 6.0513 6.0513 6.0598 6.0598 6.2654 6.2654 7.9088 7.9088 8.0306 8.0306 8.4748 8.4748 8.6306 8.6306 8.7542 8.7542 8.8439 8.8439 9.0430 9.0430 9.1487 9.1487 9.2815 9.2815 9.3384 9.3384 9.5140 9.5140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1155 ( 13190 PWs) bands (ev): -7.9277 -7.9277 -7.7341 -7.7341 -7.3844 -7.3844 -7.3230 -7.3230 -6.6276 -6.6276 -6.5674 -6.5674 -6.3765 -6.3765 -6.0596 -6.0596 -5.7759 -5.7759 -5.7386 -5.7386 -5.6341 -5.6341 -5.5881 -5.5881 -2.7527 -2.7527 -2.5268 -2.5268 -2.4122 -2.4122 -2.3702 -2.3702 -1.5262 -1.5262 -1.2561 -1.2561 -0.7282 -0.7282 -0.3738 -0.3738 1.4246 1.4246 1.4839 1.4839 1.5980 1.5980 1.6782 1.6782 1.8075 1.8075 1.9167 1.9167 2.2412 2.2412 2.3347 2.3347 2.4288 2.4288 2.6912 2.6912 2.9856 2.9856 3.0692 3.0692 3.1482 3.1482 3.4772 3.4772 3.5797 3.5797 3.6181 3.6181 3.7971 3.7971 3.8695 3.8695 3.9925 3.9925 4.2016 4.2016 4.3159 4.3159 4.3821 4.3821 4.6463 4.6463 4.6931 4.6931 4.9216 4.9216 5.1019 5.1019 5.2716 5.2716 5.3982 5.3982 5.5819 5.5819 5.6431 5.6431 5.8042 5.8042 5.8507 5.8507 5.9405 5.9405 6.0622 6.0622 6.1567 6.1567 6.1865 6.1865 8.0972 8.0972 8.2479 8.2479 8.4215 8.4215 8.5519 8.5519 8.7509 8.7509 8.8483 8.8483 8.9516 8.9516 9.1388 9.1388 9.1794 9.1794 9.2438 9.2438 9.3822 9.3822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1158-0.0000 ( 13180 PWs) bands (ev): -7.9463 -7.9463 -7.7832 -7.7832 -7.1935 -7.1935 -7.1527 -7.1527 -6.9599 -6.9599 -6.8436 -6.8436 -6.0436 -6.0436 -6.0081 -6.0081 -5.7934 -5.7934 -5.6844 -5.6844 -5.6577 -5.6577 -5.6513 -5.6513 -2.8185 -2.8185 -2.7273 -2.7273 -2.1141 -2.1141 -1.8989 -1.8989 -1.8447 -1.8447 -1.7789 -1.7789 -0.5275 -0.5275 -0.2729 -0.2729 1.4966 1.4966 1.5244 1.5244 1.7301 1.7301 1.7939 1.7939 1.8716 1.8716 1.9846 1.9846 2.2332 2.2332 2.3019 2.3019 2.3432 2.3432 2.4310 2.4310 2.7655 2.7655 2.9328 2.9328 3.2787 3.2787 3.4270 3.4270 3.5831 3.5831 3.6359 3.6359 3.7075 3.7075 3.7448 3.7448 4.0350 4.0350 4.1585 4.1585 4.5309 4.5309 4.5722 4.5722 4.7618 4.7618 4.8478 4.8478 4.9142 4.9142 5.1796 5.1796 5.4347 5.4347 5.4496 5.4496 5.4853 5.4853 5.5494 5.5494 5.6623 5.6623 5.7192 5.7192 5.8358 5.8358 5.9980 5.9980 6.0733 6.0733 6.0895 6.0895 8.0067 8.0067 8.2589 8.2589 8.3599 8.3599 8.6130 8.6130 8.7560 8.7560 8.8667 8.8667 9.0150 9.0150 9.1343 9.1343 9.3014 9.3014 9.3926 9.3926 9.4960 9.4960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1158 0.1155 ( 13224 PWs) bands (ev): -7.8719 -7.8719 -7.7640 -7.7640 -7.4297 -7.4297 -7.3657 -7.3657 -6.5976 -6.5976 -6.5623 -6.5623 -6.2595 -6.2595 -6.1124 -6.1124 -5.7344 -5.7344 -5.7244 -5.7244 -5.6726 -5.6726 -5.6333 -5.6333 -2.7322 -2.7322 -2.6394 -2.6394 -2.4205 -2.4205 -2.3770 -2.3770 -1.4207 -1.4207 -1.2378 -1.2378 -0.6827 -0.6827 -0.4717 -0.4717 1.4645 1.4645 1.4980 1.4980 1.5735 1.5735 1.7345 1.7345 1.8713 1.8713 1.9695 1.9695 2.2367 2.2367 2.3537 2.3537 2.5766 2.5766 2.8120 2.8120 2.9187 2.9187 3.0146 3.0146 3.1707 3.1707 3.2512 3.2512 3.5040 3.5040 3.5464 3.5464 3.6706 3.6706 3.7908 3.7908 3.9594 3.9594 4.1031 4.1031 4.2625 4.2625 4.3609 4.3609 4.6185 4.6185 4.7695 4.7695 4.9580 4.9580 4.9797 4.9797 5.4398 5.4398 5.5447 5.5447 5.6682 5.6682 5.7091 5.7091 5.8657 5.8657 5.8975 5.8975 5.9896 5.9896 6.0082 6.0082 6.1088 6.1088 6.1739 6.1739 7.9913 7.9913 8.2477 8.2477 8.3952 8.3952 8.5912 8.5912 8.7100 8.7100 8.8568 8.8568 8.9662 8.9662 9.0671 9.0671 9.2497 9.2497 9.2871 9.2871 9.4158 9.4158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 13186 PWs) bands (ev): -7.3948 -7.3948 -7.0992 -7.0992 -6.7143 -6.7143 -6.6528 -6.6528 -6.4533 -6.4533 -6.2972 -6.2972 -5.9178 -5.9178 -5.8981 -5.8981 -5.8904 -5.8904 -5.6688 -5.6688 -5.6120 -5.6120 -5.4745 -5.4745 -3.0083 -3.0083 -2.9334 -2.9334 -2.2982 -2.2982 -2.2186 -2.2186 -2.1837 -2.1837 -1.8193 -1.8193 -1.4290 -1.4290 -1.4184 -1.4184 0.8596 0.8596 0.9158 0.9158 1.0837 1.0837 1.1333 1.1333 1.6595 1.6595 1.8068 1.8068 1.8486 1.8486 1.9784 1.9784 2.0317 2.0317 2.3715 2.3715 2.4680 2.4680 2.6626 2.6626 2.7310 2.7310 2.9965 2.9965 3.2277 3.2277 3.3508 3.3508 3.3546 3.3546 3.6468 3.6468 3.6817 3.6817 3.8839 3.8839 4.1014 4.1014 4.1344 4.1344 4.2617 4.2617 4.3473 4.3473 4.6292 4.6292 4.7538 4.7538 4.8249 4.8249 4.9390 4.9390 5.1614 5.1614 5.3206 5.3206 5.3283 5.3283 5.4661 5.4661 5.8111 5.8111 5.8728 5.8728 6.0064 6.0064 6.0883 6.0883 7.9038 7.9038 8.4184 8.4184 8.6676 8.6676 8.7838 8.7838 8.9959 8.9959 9.0679 9.0679 9.1523 9.1523 9.1824 9.1824 9.3726 9.3726 9.5305 9.5305 9.6743 9.6743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1155 ( 13189 PWs) bands (ev): -7.3212 -7.3212 -7.1574 -7.1574 -6.8140 -6.8140 -6.7760 -6.7760 -6.2259 -6.2259 -6.1522 -6.1522 -6.0518 -6.0518 -5.8877 -5.8877 -5.8169 -5.8169 -5.7322 -5.7322 -5.6210 -5.6210 -5.5216 -5.5216 -2.8958 -2.8958 -2.8537 -2.8537 -2.5647 -2.5647 -2.5401 -2.5401 -1.8073 -1.8073 -1.6664 -1.6664 -1.5011 -1.5011 -1.4683 -1.4683 0.8697 0.8697 0.9219 0.9219 1.0454 1.0454 1.2669 1.2669 1.5523 1.5523 1.6538 1.6538 1.9412 1.9412 1.9819 1.9819 2.1613 2.1613 2.2934 2.2934 2.4813 2.4813 2.7264 2.7264 2.8010 2.8010 2.9755 2.9755 3.0852 3.0852 3.2015 3.2015 3.3995 3.3995 3.6458 3.6458 3.7152 3.7152 3.8315 3.8315 3.9264 3.9264 4.0376 4.0376 4.4950 4.4950 4.5420 4.5420 4.6690 4.6690 4.8821 4.8821 4.9027 4.9027 4.9348 4.9348 4.9867 4.9867 5.3302 5.3302 5.5715 5.5715 5.6162 5.6162 5.6382 5.6382 5.7007 5.7007 5.9371 5.9371 5.9939 5.9939 8.0595 8.0595 8.0887 8.0887 8.5129 8.5129 8.5936 8.5936 9.0246 9.0246 9.1042 9.1042 9.2207 9.2207 9.2824 9.2824 9.5103 9.5103 9.6036 9.6036 9.7634 9.7634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1158-0.0000 ( 13189 PWs) bands (ev): -7.3359 -7.3359 -7.1929 -7.1929 -6.6837 -6.6837 -6.6511 -6.6511 -6.4286 -6.4286 -6.3665 -6.3665 -5.8811 -5.8811 -5.8700 -5.8700 -5.8360 -5.8360 -5.7315 -5.7315 -5.5801 -5.5801 -5.5100 -5.5100 -2.9860 -2.9860 -2.9502 -2.9502 -2.2825 -2.2825 -2.2406 -2.2406 -2.1229 -2.1229 -1.9503 -1.9503 -1.4092 -1.4092 -1.3960 -1.3960 0.8753 0.8753 0.9084 0.9084 0.9825 0.9825 1.0571 1.0571 1.7380 1.7380 1.8966 1.8966 1.9945 1.9945 2.1083 2.1083 2.1744 2.1744 2.3278 2.3278 2.4027 2.4027 2.6551 2.6551 2.6876 2.6876 2.9236 2.9236 3.1231 3.1231 3.3010 3.3010 3.3548 3.3548 3.6237 3.6237 3.7671 3.7671 3.7861 3.7861 3.9861 3.9861 4.0687 4.0687 4.2369 4.2369 4.4188 4.4188 4.7670 4.7670 4.8516 4.8516 4.9670 4.9670 5.0182 5.0182 5.0703 5.0703 5.1865 5.1865 5.3271 5.3271 5.3475 5.3475 5.7276 5.7276 5.8524 5.8524 6.0947 6.0947 6.1258 6.1258 7.8375 7.8375 8.0838 8.0838 8.6260 8.6260 8.7837 8.7837 9.0038 9.0038 9.0747 9.0747 9.2879 9.2879 9.4864 9.4864 9.5470 9.5470 9.6458 9.6458 9.7372 9.7372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1158 0.1155 ( 13225 PWs) bands (ev): -7.2725 -7.2725 -7.1819 -7.1819 -6.8595 -6.8595 -6.8104 -6.8104 -6.1975 -6.1975 -6.1504 -6.1504 -5.9820 -5.9820 -5.8998 -5.8998 -5.7996 -5.7996 -5.7328 -5.7328 -5.6249 -5.6249 -5.5599 -5.5599 -2.8859 -2.8859 -2.8635 -2.8635 -2.5679 -2.5679 -2.5445 -2.5445 -1.7937 -1.7937 -1.7269 -1.7269 -1.4819 -1.4819 -1.4592 -1.4592 0.9059 0.9059 0.9583 0.9583 1.0390 1.0390 1.1970 1.1970 1.5608 1.5608 1.5985 1.5985 1.8247 1.8247 1.9351 1.9351 2.2328 2.2328 2.4187 2.4187 2.6128 2.6128 2.6907 2.6907 2.8567 2.8567 3.0835 3.0835 3.1331 3.1331 3.2928 3.2928 3.4227 3.4227 3.5591 3.5591 3.5976 3.5976 3.8471 3.8471 3.9578 3.9578 4.1009 4.1009 4.2597 4.2597 4.4916 4.4916 4.6337 4.6337 4.8075 4.8075 4.8492 4.8492 4.9769 4.9769 5.0155 5.0155 5.2578 5.2578 5.4910 5.4910 5.5798 5.5798 5.7541 5.7541 5.7953 5.7953 5.8708 5.8708 5.9674 5.9674 8.0994 8.0994 8.2094 8.2094 8.5139 8.5139 8.6134 8.6134 8.9401 8.9401 9.0956 9.0956 9.2342 9.2342 9.3822 9.3822 9.5307 9.5307 9.6565 9.6565 9.7542 9.7542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 13206 PWs) bands (ev): -6.5358 -6.5358 -6.5358 -6.5358 -6.3569 -6.3569 -6.3569 -6.3569 -6.1163 -6.1163 -6.1163 -6.1163 -6.1112 -6.1112 -6.1112 -6.1112 -5.7910 -5.7910 -5.7910 -5.7910 -5.6700 -5.6700 -5.6700 -5.6700 -2.6960 -2.6960 -2.6960 -2.6960 -2.6228 -2.6228 -2.6228 -2.6228 -2.3808 -2.3808 -2.3808 -2.3808 -2.0502 -2.0502 -2.0502 -2.0502 0.7500 0.7500 0.7500 0.7500 0.8142 0.8142 0.8142 0.8142 1.8559 1.8559 1.8559 1.8559 1.9996 1.9996 1.9996 1.9996 2.3283 2.3283 2.3283 2.3283 2.5114 2.5114 2.5114 2.5114 2.7369 2.7369 2.7369 2.7369 2.8776 2.8776 2.8776 2.8776 3.2386 3.2386 3.2386 3.2386 3.4527 3.4527 3.4527 3.4527 3.4874 3.4874 3.4874 3.4874 4.1307 4.1307 4.1307 4.1307 4.7390 4.7390 4.7390 4.7390 4.8855 4.8855 4.8855 4.8855 5.0409 5.0409 5.0409 5.0409 5.3792 5.3792 5.3792 5.3792 5.6598 5.6598 5.6598 5.6598 6.2405 6.2405 6.2405 6.2405 8.2773 8.2773 8.2773 8.2773 8.5578 8.5578 8.5578 8.5578 8.7050 8.7050 8.7050 8.7050 9.0067 9.0067 9.0067 9.0067 9.2503 9.2503 9.2503 9.2503 10.1045 10.1045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.1155 ( 13228 PWs) bands (ev): -6.4916 -6.4916 -6.4909 -6.4909 -6.3972 -6.3972 -6.3967 -6.3967 -6.1827 -6.1827 -6.1824 -6.1824 -6.0801 -6.0801 -6.0795 -6.0795 -5.7511 -5.7511 -5.7505 -5.7505 -5.6772 -5.6772 -5.6770 -5.6770 -2.6958 -2.6958 -2.6954 -2.6954 -2.6580 -2.6580 -2.6578 -2.6578 -2.3211 -2.3211 -2.3208 -2.3208 -2.0726 -2.0726 -2.0725 -2.0725 0.6092 0.6092 0.6224 0.6224 1.0420 1.0420 1.0527 1.0527 1.6807 1.6807 1.7167 1.7167 1.8487 1.8487 1.8875 1.8875 2.2606 2.2606 2.2795 2.2795 2.3076 2.3076 2.3671 2.3671 2.8013 2.8013 2.8438 2.8438 3.0068 3.0068 3.0308 3.0308 3.2677 3.2677 3.3125 3.3125 3.6945 3.6945 3.7120 3.7120 3.8451 3.8451 3.8817 3.8817 4.2557 4.2557 4.2598 4.2598 4.4815 4.4815 4.5003 4.5003 4.6949 4.6949 4.7044 4.7044 5.0170 5.0170 5.0263 5.0263 5.2912 5.2912 5.3119 5.3119 5.5948 5.5948 5.5977 5.5977 5.9421 5.9421 5.9612 5.9612 8.1450 8.1450 8.1703 8.1703 8.3690 8.3690 8.4154 8.4154 9.1316 9.1316 9.2611 9.2611 9.3241 9.3241 9.4577 9.4577 9.5610 9.5610 9.6006 9.6006 9.7554 9.7555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1158 0.0000 ( 13218 PWs) bands (ev): -6.4983 -6.4983 -6.4983 -6.4983 -6.4111 -6.4111 -6.4111 -6.4111 -6.1094 -6.1094 -6.1094 -6.1094 -6.1070 -6.1070 -6.1070 -6.1070 -5.7595 -5.7595 -5.7595 -5.7595 -5.6992 -5.6992 -5.6992 -5.6992 -2.6546 -2.6546 -2.6546 -2.6546 -2.6213 -2.6213 -2.6213 -2.6213 -2.3237 -2.3237 -2.3237 -2.3237 -2.1561 -2.1561 -2.1561 -2.1561 0.7670 0.7670 0.7670 0.7670 0.8022 0.8022 0.8022 0.8022 1.8436 1.8436 1.8436 1.8436 1.9029 1.9029 1.9029 1.9029 2.2544 2.2544 2.2544 2.2544 2.3389 2.3389 2.3389 2.3389 2.8969 2.8969 2.8969 2.8969 3.0354 3.0354 3.0354 3.0354 3.3607 3.3607 3.3607 3.3607 3.6257 3.6257 3.6257 3.6257 3.8302 3.8302 3.8302 3.8302 3.8909 3.8909 3.8909 3.8909 4.6026 4.6026 4.6026 4.6026 4.7832 4.7832 4.7832 4.7832 5.0118 5.0118 5.0118 5.0118 5.1056 5.1056 5.1056 5.1056 5.8305 5.8305 5.8305 5.8305 6.0544 6.0544 6.0544 6.0544 8.4179 8.4179 8.4179 8.4179 8.5849 8.5849 8.5849 8.5849 8.8137 8.8137 8.8137 8.8137 9.0705 9.0705 9.0705 9.0705 9.4483 9.4483 9.4483 9.4483 9.7632 9.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1158 0.1155 ( 13208 PWs) bands (ev): -6.4659 -6.4659 -6.4653 -6.4653 -6.4173 -6.4173 -6.4173 -6.4173 -6.1676 -6.1676 -6.1670 -6.1670 -6.1168 -6.1168 -6.1163 -6.1163 -5.7250 -5.7250 -5.7248 -5.7248 -5.6893 -5.6893 -5.6887 -5.6887 -2.6599 -2.6599 -2.6594 -2.6594 -2.6419 -2.6419 -2.6417 -2.6417 -2.2900 -2.2900 -2.2898 -2.2898 -2.1628 -2.1628 -2.1627 -2.1627 0.7070 0.7070 0.7165 0.7165 0.9240 0.9240 0.9267 0.9267 1.6272 1.6272 1.6428 1.6428 1.7035 1.7035 1.7049 1.7049 2.3742 2.3742 2.3904 2.3904 2.4866 2.4866 2.5142 2.5142 2.8439 2.8439 2.8717 2.8717 3.0597 3.0597 3.0936 3.0936 3.3675 3.3675 3.3764 3.3764 3.6243 3.6243 3.6306 3.6306 3.9164 3.9164 3.9337 3.9337 4.2541 4.2541 4.2694 4.2694 4.5198 4.5198 4.5257 4.5257 4.7247 4.7247 4.7268 4.7268 4.9011 4.9011 4.9142 4.9142 5.2306 5.2306 5.2360 5.2360 5.5392 5.5392 5.5660 5.5660 5.8014 5.8014 5.8231 5.8231 8.2261 8.2261 8.2683 8.2683 8.4488 8.4488 8.4554 8.4554 9.0183 9.0183 9.0267 9.0267 9.2415 9.2415 9.2485 9.2485 9.5051 9.5051 9.6457 9.6457 9.7817 9.7817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2585 ev ! total energy = -410.82455471 Ry Harris-Foulkes estimate = -410.82455465 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 35.11214698 Ry hartree contribution = 38.70789963 Ry xc contribution = -159.17072807 Ry ewald contribution = -325.47387324 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Sb2S3.save init_run : 5.68s CPU 5.89s WALL ( 1 calls) electrons : 231.59s CPU 233.22s WALL ( 1 calls) Called by init_run: wfcinit : 5.24s CPU 5.36s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 200.64s CPU 202.00s WALL ( 13 calls) sum_band : 27.46s CPU 27.69s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.10s WALL ( 14 calls) newd : 3.29s CPU 3.33s WALL ( 14 calls) mix_rho : 0.10s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.49s WALL ( 432 calls) cegterg : 192.48s CPU 193.72s WALL ( 208 calls) Called by sum_band: sum_band:bec : 4.96s CPU 4.97s WALL ( 208 calls) addusdens : 1.03s CPU 1.04s WALL ( 13 calls) Called by *egterg: h_psi : 121.86s CPU 123.11s WALL ( 908 calls) s_psi : 17.98s CPU 17.95s WALL ( 908 calls) g_psi : 0.13s CPU 0.14s WALL ( 684 calls) cdiaghg : 39.58s CPU 39.63s WALL ( 892 calls) cegterg:over : 7.59s CPU 7.65s WALL ( 684 calls) cegterg:upda : 4.83s CPU 4.80s WALL ( 684 calls) cegterg:last : 1.74s CPU 1.76s WALL ( 208 calls) cdiaghg:chol : 1.60s CPU 1.60s WALL ( 892 calls) cdiaghg:inve : 1.31s CPU 1.27s WALL ( 892 calls) cdiaghg:para : 2.87s CPU 2.82s WALL ( 1784 calls) Called by h_psi: h_psi:vloc : 91.96s CPU 93.14s WALL ( 908 calls) h_psi:vnl : 29.71s CPU 29.80s WALL ( 908 calls) add_vuspsi : 15.66s CPU 15.65s WALL ( 908 calls) General routines calbec : 18.80s CPU 18.92s WALL ( 1116 calls) fft : 0.30s CPU 0.31s WALL ( 418 calls) ffts : 0.06s CPU 0.08s WALL ( 108 calls) fftw : 104.39s CPU 105.78s WALL ( 389416 calls) interpolate : 0.17s CPU 0.17s WALL ( 108 calls) Parallel routines fft_scatter : 70.18s CPU 71.32s WALL ( 389942 calls) PWSCF : 4m 6.67s CPU 4m10.30s WALL This run was terminated on: 9:11: 3 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=