Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:22:21 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 49 37 10 2869 1895 272 Max 50 38 11 2877 1915 277 Sum 3529 2669 733 206857 137153 19697 bravais-lattice index = 14 lattice parameter (alat) = 11.9298 a.u. unit-cell volume = 3254.7040 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 46.0000 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)= 11.929840 celldm(2)= 1.284809 celldm(3)= 1.492001 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 1.284809 0.000000 ) a(3) = ( 0.000000 0.000000 1.492001 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.778326 -0.000000 ) b(3) = ( 0.000000 0.000000 0.670241 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Cl 7.00 35.45300 Cl( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7460003 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7460003 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2234137), wk = 0.0555556 k( 3) = ( 0.0000000 0.2594419 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2594419 0.2234137), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2234137), wk = 0.1111111 k( 7) = ( 0.2500000 0.2594419 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.2594419 0.2234137), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2234137), wk = 0.0555556 k( 11) = ( -0.5000000 0.2594419 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2594419 0.2234137), wk = 0.1111111 k( 13) = ( -0.2500000 0.2594419 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.2594419 -0.2234137), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( -0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 Dense grid: 206857 G-vectors FFT dimensions: ( 60, 75, 90) Smooth grid: 137153 G-vectors FFT dimensions: ( 54, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 484, 124) NL pseudopotentials 2.01 Mb ( 242, 544) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 2871) G-vector shells 0.01 Mb ( 1460) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.66 Mb ( 484, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 2.06 Mb ( 544, 2, 124) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 103.99758, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 61.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.56E-04, avg # of iterations = 1.8 total cpu time spent up to now is 29.7 secs total energy = -495.50820438 Ry Harris-Foulkes estimate = -496.16928552 Ry estimated scf accuracy < 0.92495509 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-04, avg # of iterations = 3.0 total cpu time spent up to now is 45.3 secs total energy = -495.72906709 Ry Harris-Foulkes estimate = -496.09588757 Ry estimated scf accuracy < 0.70938463 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.4 secs total energy = -495.88760714 Ry Harris-Foulkes estimate = -495.88860110 Ry estimated scf accuracy < 0.00601019 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-06, avg # of iterations = 5.8 total cpu time spent up to now is 75.0 secs total energy = -495.89005351 Ry Harris-Foulkes estimate = -495.89028172 Ry estimated scf accuracy < 0.00051381 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-07, avg # of iterations = 3.9 total cpu time spent up to now is 90.1 secs total energy = -495.89016974 Ry Harris-Foulkes estimate = -495.89021657 Ry estimated scf accuracy < 0.00011134 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.1 total cpu time spent up to now is 104.3 secs total energy = -495.89020215 Ry Harris-Foulkes estimate = -495.89020216 Ry estimated scf accuracy < 0.00001116 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.1 total cpu time spent up to now is 117.0 secs total energy = -495.89020911 Ry Harris-Foulkes estimate = -495.89020664 Ry estimated scf accuracy < 0.00000214 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 130.3 secs total energy = -495.89021109 Ry Harris-Foulkes estimate = -495.89021027 Ry estimated scf accuracy < 0.00000062 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-10, avg # of iterations = 3.0 negative rho (up, down): 4.121E-06 0.000E+00 total cpu time spent up to now is 145.3 secs total energy = -495.89021586 Ry Harris-Foulkes estimate = -495.89021583 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 3.0 negative rho (up, down): 5.756E-06 0.000E+00 total cpu time spent up to now is 160.4 secs total energy = -495.89021718 Ry Harris-Foulkes estimate = -495.89021704 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 3.0 negative rho (up, down): 6.098E-06 0.000E+00 total cpu time spent up to now is 177.0 secs total energy = -495.89021740 Ry Harris-Foulkes estimate = -495.89021734 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 2.6 negative rho (up, down): 5.745E-06 0.000E+00 total cpu time spent up to now is 190.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17123 PWs) bands (ev): -13.4839 -13.4839 -13.2208 -13.2208 -13.1499 -13.1499 -13.1368 -13.1368 -12.5503 -12.5503 -12.4186 -12.4186 -12.3506 -12.3506 -12.3478 -12.3478 -12.3401 -12.3401 -12.3261 -12.3261 -12.3259 -12.3259 -12.2153 -12.2153 -6.7822 -6.7822 -6.3284 -6.3284 -6.2983 -6.2983 -6.0876 -6.0876 -2.7889 -2.7889 -2.4676 -2.4676 -2.4404 -2.4404 -2.3725 -2.3725 -2.3491 -2.3491 -2.2041 -2.2041 -2.1505 -2.1505 -1.9804 -1.9804 -1.8521 -1.8521 -1.2851 -1.2851 -1.2706 -1.2706 -1.0542 -1.0542 -0.8821 -0.8821 -0.6484 -0.6484 -0.5199 -0.5199 -0.4657 -0.4657 -0.4362 -0.4362 -0.3904 -0.3904 -0.3764 -0.3764 -0.2407 -0.2407 -0.2398 -0.2398 0.0332 0.0332 0.0458 0.0458 0.1632 0.1632 0.2083 0.2083 0.2457 0.2457 0.2705 0.2705 0.4214 0.4214 0.4791 0.4791 0.5126 0.5126 0.6075 0.6075 0.6217 0.6217 0.6510 0.6510 0.7151 0.7151 1.0667 1.0667 1.1494 1.1494 4.7685 4.7685 5.2702 5.2702 5.2742 5.2742 5.5080 5.5080 5.6069 5.6069 5.7980 5.7980 5.8535 5.8535 6.0436 6.0436 6.1282 6.1282 6.3593 6.3594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2234 ( 17136 PWs) bands (ev): -13.4183 -13.4183 -13.2539 -13.2539 -13.2031 -13.2031 -13.1676 -13.1676 -12.4375 -12.4375 -12.3944 -12.3944 -12.3556 -12.3556 -12.3461 -12.3461 -12.3424 -12.3424 -12.3402 -12.3402 -12.3327 -12.3327 -12.2744 -12.2744 -6.6722 -6.6722 -6.4454 -6.4454 -6.2512 -6.2512 -6.1462 -6.1462 -2.6720 -2.6720 -2.4799 -2.4799 -2.4556 -2.4556 -2.4181 -2.4181 -2.3530 -2.3530 -2.2800 -2.2800 -2.0254 -2.0254 -1.9349 -1.9349 -1.8729 -1.8729 -1.6068 -1.6068 -1.3206 -1.3206 -1.2511 -1.2511 -0.7088 -0.7088 -0.5521 -0.5521 -0.5335 -0.5335 -0.4952 -0.4952 -0.2571 -0.2571 -0.2422 -0.2422 -0.1852 -0.1852 -0.0919 -0.0919 -0.0205 -0.0205 0.0049 0.0049 0.0216 0.0216 0.0367 0.0367 0.1028 0.1028 0.1349 0.1349 0.1439 0.1439 0.2907 0.2907 0.4210 0.4210 0.4579 0.4579 0.5653 0.5653 0.6260 0.6260 0.7449 0.7449 0.7623 0.7623 1.1506 1.1506 1.1874 1.1874 4.9597 4.9597 5.1287 5.1287 5.2544 5.2544 5.3487 5.3487 5.4704 5.4704 5.7203 5.7203 5.8798 5.8798 6.0419 6.0419 6.1776 6.1776 6.3376 6.3376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2594-0.0000 ( 17107 PWs) bands (ev): -13.4337 -13.4337 -13.3138 -13.3138 -13.1259 -13.1259 -13.1208 -13.1208 -12.5173 -12.5173 -12.4346 -12.4346 -12.4061 -12.4061 -12.3763 -12.3763 -12.3262 -12.3262 -12.3250 -12.3250 -12.2638 -12.2638 -12.2260 -12.2260 -6.6798 -6.6798 -6.4459 -6.4459 -6.2521 -6.2521 -6.1239 -6.1239 -2.7203 -2.7203 -2.5851 -2.5851 -2.3556 -2.3556 -2.3277 -2.3277 -2.2750 -2.2750 -2.1705 -2.1705 -2.1665 -2.1665 -2.0199 -2.0199 -1.8345 -1.8345 -1.4940 -1.4940 -1.3008 -1.3008 -1.1733 -1.1733 -0.7020 -0.7020 -0.6754 -0.6754 -0.6155 -0.6155 -0.4391 -0.4391 -0.4181 -0.4181 -0.4015 -0.4015 -0.2981 -0.2981 -0.2064 -0.2064 -0.0995 -0.0995 -0.0053 -0.0053 0.0659 0.0659 0.1161 0.1161 0.1582 0.1582 0.2399 0.2399 0.2961 0.2961 0.4328 0.4328 0.4717 0.4717 0.5064 0.5064 0.5466 0.5466 0.6238 0.6238 0.7615 0.7615 0.8090 0.8090 0.9377 0.9377 1.0280 1.0280 4.9266 4.9266 5.2059 5.2059 5.2684 5.2684 5.4458 5.4458 5.6668 5.6668 5.8077 5.8077 5.8807 5.8807 5.9917 5.9917 6.0784 6.0784 6.2442 6.2442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2594 0.2234 ( 17144 PWs) bands (ev): -13.3738 -13.3738 -13.2723 -13.2723 -13.2264 -13.2264 -13.1773 -13.1773 -12.4217 -12.4217 -12.3880 -12.3880 -12.3818 -12.3818 -12.3637 -12.3637 -12.3467 -12.3467 -12.3388 -12.3388 -12.2996 -12.2996 -12.2795 -12.2795 -6.5776 -6.5776 -6.3713 -6.3713 -6.3639 -6.3639 -6.2106 -6.2106 -2.6256 -2.6256 -2.5368 -2.5368 -2.4347 -2.4347 -2.3932 -2.3932 -2.2764 -2.2764 -2.2244 -2.2244 -2.1033 -2.1033 -2.0415 -2.0415 -1.7568 -1.7568 -1.5070 -1.5070 -1.4429 -1.4429 -1.3195 -1.3195 -0.6474 -0.6474 -0.5429 -0.5429 -0.4902 -0.4902 -0.4700 -0.4700 -0.3988 -0.3988 -0.3758 -0.3758 -0.2303 -0.2303 -0.1006 -0.1006 -0.0654 -0.0654 -0.0569 -0.0569 -0.0029 -0.0029 0.0904 0.0904 0.1238 0.1238 0.2362 0.2362 0.3559 0.3559 0.3745 0.3745 0.4260 0.4260 0.4594 0.4594 0.5033 0.5033 0.5444 0.5444 0.8122 0.8122 0.8411 0.8411 1.0315 1.0315 1.0632 1.0632 5.0391 5.0391 5.2172 5.2172 5.2576 5.2576 5.3554 5.3554 5.5671 5.5671 5.7643 5.7643 5.8075 5.8075 5.8837 5.8837 6.2072 6.2072 6.3129 6.3129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 17176 PWs) bands (ev): -13.4295 -13.4295 -13.2353 -13.2353 -13.1207 -13.1207 -13.1105 -13.1105 -12.5224 -12.5224 -12.4464 -12.4464 -12.3865 -12.3865 -12.3819 -12.3819 -12.3711 -12.3711 -12.3605 -12.3605 -12.3090 -12.3090 -12.2301 -12.2301 -6.7431 -6.7431 -6.4036 -6.4036 -6.3023 -6.3023 -6.1419 -6.1419 -2.6985 -2.6985 -2.4529 -2.4529 -2.3247 -2.3247 -2.3031 -2.3031 -2.2197 -2.2197 -2.1852 -2.1852 -2.0838 -2.0838 -1.9309 -1.9309 -1.7627 -1.7627 -1.4258 -1.4258 -1.2189 -1.2189 -1.0717 -1.0717 -0.7390 -0.7390 -0.7009 -0.7009 -0.5833 -0.5833 -0.5079 -0.5079 -0.3472 -0.3472 -0.2808 -0.2808 -0.2374 -0.2374 -0.2168 -0.2168 -0.1976 -0.1976 -0.0568 -0.0568 0.0469 0.0469 0.1339 0.1339 0.1613 0.1613 0.2259 0.2259 0.2462 0.2462 0.3324 0.3324 0.4487 0.4487 0.5257 0.5257 0.5426 0.5426 0.6029 0.6029 0.6274 0.6274 0.6583 0.6583 0.9429 0.9429 1.0563 1.0563 4.8455 4.8455 5.1119 5.1119 5.1556 5.1556 5.4045 5.4045 5.5083 5.5083 5.7048 5.7048 5.8351 5.8351 5.9147 5.9147 5.9933 5.9933 6.1847 6.1847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2234 ( 17142 PWs) bands (ev): -13.3679 -13.3679 -13.2187 -13.2187 -13.2045 -13.2045 -13.1504 -13.1504 -12.4381 -12.4381 -12.4250 -12.4250 -12.4057 -12.4057 -12.3838 -12.3838 -12.3691 -12.3691 -12.3428 -12.3428 -12.3179 -12.3179 -12.2793 -12.2793 -6.6379 -6.6379 -6.4182 -6.4182 -6.3434 -6.3434 -6.2135 -6.2135 -2.5915 -2.5915 -2.4872 -2.4872 -2.3873 -2.3873 -2.3014 -2.3014 -2.1852 -2.1852 -2.1379 -2.1379 -2.0300 -2.0300 -1.9909 -1.9909 -1.6833 -1.6833 -1.5090 -1.5090 -1.3961 -1.3961 -1.2950 -1.2950 -0.6982 -0.6982 -0.6576 -0.6576 -0.5132 -0.5132 -0.4577 -0.4577 -0.3269 -0.3269 -0.2712 -0.2712 -0.2244 -0.2244 -0.2014 -0.2014 -0.0723 -0.0723 0.0186 0.0186 0.0482 0.0482 0.1237 0.1237 0.1474 0.1474 0.1930 0.1930 0.2502 0.2502 0.3550 0.3550 0.3805 0.3805 0.4641 0.4641 0.5186 0.5186 0.5608 0.5608 0.6941 0.6941 0.7191 0.7191 1.0219 1.0219 1.0750 1.0750 4.8307 4.8307 4.9328 4.9328 5.2233 5.2233 5.4110 5.4110 5.5552 5.5552 5.6396 5.6396 5.7871 5.7871 5.8505 5.8505 5.9668 5.9668 6.1964 6.1964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2594-0.0000 ( 17152 PWs) bands (ev): -13.3885 -13.3885 -13.2953 -13.2953 -13.1073 -13.1073 -13.1039 -13.1039 -12.4956 -12.4956 -12.4386 -12.4386 -12.4302 -12.4302 -12.4117 -12.4117 -12.3609 -12.3609 -12.3596 -12.3596 -12.2748 -12.2748 -12.2414 -12.2414 -6.6655 -6.6655 -6.4982 -6.4982 -6.2513 -6.2513 -6.1682 -6.1682 -2.6182 -2.6182 -2.4642 -2.4642 -2.3452 -2.3452 -2.2522 -2.2522 -2.1944 -2.1944 -2.1445 -2.1445 -2.0919 -2.0919 -2.0518 -2.0518 -1.6893 -1.6893 -1.4959 -1.4959 -1.2069 -1.2069 -1.0873 -1.0873 -0.7945 -0.7945 -0.6997 -0.6997 -0.5665 -0.5665 -0.5166 -0.5166 -0.4854 -0.4854 -0.3827 -0.3827 -0.3102 -0.3102 -0.2900 -0.2900 -0.0880 -0.0880 -0.0057 -0.0057 0.1028 0.1028 0.1240 0.1240 0.1674 0.1674 0.2224 0.2224 0.2951 0.2951 0.3198 0.3198 0.4566 0.4566 0.5043 0.5043 0.5810 0.5810 0.6232 0.6232 0.6921 0.6921 0.7911 0.7911 0.9180 0.9180 0.9537 0.9537 4.9793 4.9793 5.1219 5.1219 5.2317 5.2317 5.4470 5.4470 5.5823 5.5823 5.6034 5.6034 5.7285 5.7285 5.8805 5.8805 5.9384 5.9384 6.0299 6.0299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2594 0.2234 ( 17150 PWs) bands (ev): -13.3320 -13.3320 -13.2540 -13.2540 -13.1953 -13.1953 -13.1605 -13.1605 -12.4368 -12.4368 -12.4286 -12.4286 -12.3957 -12.3957 -12.3838 -12.3838 -12.3758 -12.3758 -12.3623 -12.3623 -12.2991 -12.2991 -12.2832 -12.2832 -6.5672 -6.5672 -6.4216 -6.4216 -6.3604 -6.3604 -6.2569 -6.2569 -2.5287 -2.5287 -2.4443 -2.4443 -2.3617 -2.3617 -2.2655 -2.2655 -2.2205 -2.2205 -2.1386 -2.1386 -2.0935 -2.0935 -2.0464 -2.0464 -1.6444 -1.6444 -1.4828 -1.4828 -1.4313 -1.4313 -1.3334 -1.3334 -0.7184 -0.7184 -0.5351 -0.5351 -0.5118 -0.5118 -0.4678 -0.4678 -0.4286 -0.4286 -0.3771 -0.3771 -0.2768 -0.2768 -0.2232 -0.2232 -0.0836 -0.0836 -0.0536 -0.0536 0.0798 0.0798 0.0987 0.0987 0.1742 0.1742 0.2529 0.2529 0.3407 0.3407 0.3822 0.3822 0.4303 0.4303 0.4437 0.4437 0.4973 0.4973 0.5215 0.5215 0.7737 0.7737 0.8105 0.8105 0.9700 0.9700 0.9835 0.9835 4.9642 4.9642 5.0798 5.0798 5.2139 5.2139 5.3793 5.3793 5.5290 5.5290 5.6589 5.6589 5.7516 5.7516 5.8031 5.8031 5.9787 5.9787 6.1725 6.1725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17154 PWs) bands (ev): -13.3123 -13.3123 -13.3123 -13.3123 -13.0850 -13.0850 -13.0850 -13.0850 -12.4539 -12.4539 -12.4539 -12.4539 -12.4488 -12.4488 -12.4487 -12.4487 -12.4022 -12.4022 -12.4022 -12.4022 -12.2684 -12.2684 -12.2684 -12.2684 -6.6051 -6.6051 -6.6051 -6.6051 -6.2354 -6.2354 -6.2354 -6.2354 -2.4877 -2.4877 -2.4877 -2.4877 -2.3757 -2.3757 -2.3757 -2.3757 -2.0781 -2.0781 -2.0781 -2.0781 -1.9273 -1.9273 -1.9273 -1.9273 -1.4736 -1.4736 -1.4735 -1.4735 -1.1315 -1.1315 -1.1315 -1.1315 -0.6698 -0.6698 -0.6698 -0.6698 -0.5268 -0.5268 -0.5268 -0.5268 -0.4132 -0.4132 -0.4132 -0.4132 -0.2473 -0.2473 -0.2473 -0.2473 -0.0254 -0.0254 -0.0254 -0.0254 0.0014 0.0014 0.0014 0.0014 0.2182 0.2182 0.2182 0.2182 0.3023 0.3023 0.3023 0.3023 0.4098 0.4098 0.4098 0.4098 0.5671 0.5671 0.5671 0.5671 0.6282 0.6282 0.6282 0.6282 0.8380 0.8380 0.8380 0.8380 4.9307 4.9307 4.9307 4.9307 5.2578 5.2578 5.2578 5.2578 5.3574 5.3574 5.3574 5.3574 5.7678 5.7678 5.7678 5.7678 6.0695 6.0695 6.0695 6.0695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2234 ( 17186 PWs) bands (ev): -13.2648 -13.2648 -13.2644 -13.2644 -13.1523 -13.1523 -13.1519 -13.1519 -12.4473 -12.4473 -12.4472 -12.4472 -12.4421 -12.4421 -12.4407 -12.4407 -12.3700 -12.3700 -12.3680 -12.3680 -12.2960 -12.2960 -12.2952 -12.2952 -6.5195 -6.5195 -6.5189 -6.5189 -6.3344 -6.3344 -6.3338 -6.3338 -2.4747 -2.4747 -2.4666 -2.4666 -2.3287 -2.3287 -2.3027 -2.3027 -2.0862 -2.0862 -2.0614 -2.0614 -1.9276 -1.9276 -1.9269 -1.9269 -1.5042 -1.5042 -1.4977 -1.4977 -1.2980 -1.2980 -1.2961 -1.2961 -0.6245 -0.6245 -0.6115 -0.6115 -0.5442 -0.5442 -0.5340 -0.5340 -0.4569 -0.4569 -0.4546 -0.4546 -0.2916 -0.2916 -0.2835 -0.2835 0.0242 0.0242 0.0245 0.0245 0.1472 0.1472 0.1637 0.1637 0.2114 0.2114 0.2134 0.2134 0.2882 0.2882 0.3101 0.3101 0.3763 0.3763 0.3840 0.3840 0.5149 0.5149 0.5222 0.5222 0.7069 0.7069 0.7115 0.7115 0.8736 0.8736 0.8843 0.8843 4.8324 4.8324 4.8470 4.8470 5.2470 5.2470 5.2789 5.2789 5.3453 5.3453 5.3498 5.3498 5.7591 5.7591 5.8624 5.8624 5.9720 5.9720 6.1548 6.1548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2594 0.0000 ( 17146 PWs) bands (ev): -13.3072 -13.3072 -13.3071 -13.3071 -13.0877 -13.0877 -13.0877 -13.0877 -12.4558 -12.4558 -12.4557 -12.4557 -12.4507 -12.4507 -12.4507 -12.4507 -12.4001 -12.4001 -12.4000 -12.4000 -12.2715 -12.2715 -12.2715 -12.2715 -6.5995 -6.5995 -6.5995 -6.5995 -6.2314 -6.2314 -6.2314 -6.2314 -2.4324 -2.4324 -2.4324 -2.4324 -2.3113 -2.3113 -2.3113 -2.3113 -2.1402 -2.1402 -2.1401 -2.1401 -1.9619 -1.9619 -1.9619 -1.9619 -1.4985 -1.4985 -1.4985 -1.4985 -1.0280 -1.0280 -1.0280 -1.0280 -0.7328 -0.7328 -0.7327 -0.7327 -0.6210 -0.6210 -0.6210 -0.6210 -0.4344 -0.4344 -0.4344 -0.4344 -0.4131 -0.4131 -0.4130 -0.4130 -0.0342 -0.0342 -0.0342 -0.0342 0.1093 0.1093 0.1094 0.1094 0.1538 0.1538 0.1539 0.1539 0.3180 0.3180 0.3180 0.3180 0.3959 0.3959 0.3959 0.3959 0.6062 0.6062 0.6062 0.6062 0.7600 0.7600 0.7601 0.7601 0.8729 0.8729 0.8729 0.8729 5.0265 5.0265 5.0266 5.0266 5.2307 5.2307 5.2307 5.2307 5.4446 5.4446 5.4447 5.4447 5.7576 5.7576 5.7577 5.7577 5.9000 5.9000 5.9000 5.9000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2594 0.2234 ( 17164 PWs) bands (ev): -13.2604 -13.2604 -13.2602 -13.2602 -13.1522 -13.1522 -13.1520 -13.1520 -12.4659 -12.4659 -12.4657 -12.4657 -12.4302 -12.4302 -12.4298 -12.4298 -12.3696 -12.3696 -12.3685 -12.3685 -12.2951 -12.2951 -12.2947 -12.2947 -6.5135 -6.5135 -6.5132 -6.5132 -6.3297 -6.3297 -6.3294 -6.3294 -2.4037 -2.4037 -2.3941 -2.3941 -2.2718 -2.2718 -2.2290 -2.2290 -2.1700 -2.1700 -2.1302 -2.1302 -1.9945 -1.9945 -1.9901 -1.9901 -1.4987 -1.4987 -1.4983 -1.4983 -1.3133 -1.3133 -1.3097 -1.3097 -0.6708 -0.6708 -0.6619 -0.6619 -0.4933 -0.4933 -0.4933 -0.4933 -0.4248 -0.4248 -0.4198 -0.4198 -0.3239 -0.3239 -0.3159 -0.3159 -0.0992 -0.0992 -0.0974 -0.0974 0.0888 0.0888 0.0922 0.0922 0.2314 0.2314 0.2417 0.2417 0.3308 0.3308 0.3512 0.3512 0.3882 0.3882 0.3929 0.3929 0.5067 0.5067 0.5091 0.5091 0.8185 0.8185 0.8273 0.8273 0.8878 0.8878 0.8927 0.8927 4.9186 4.9186 4.9369 4.9369 5.1583 5.1583 5.1856 5.1856 5.4864 5.4864 5.5049 5.5049 5.7288 5.7288 5.7509 5.7509 5.9680 5.9680 6.0516 6.0516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500 0.2594-0.0000 ( 17152 PWs) bands (ev): -13.3885 -13.3885 -13.2953 -13.2953 -13.1073 -13.1073 -13.1039 -13.1039 -12.4956 -12.4956 -12.4386 -12.4386 -12.4302 -12.4302 -12.4116 -12.4116 -12.3608 -12.3608 -12.3596 -12.3596 -12.2748 -12.2748 -12.2414 -12.2414 -6.6655 -6.6655 -6.4982 -6.4982 -6.2513 -6.2513 -6.1682 -6.1682 -2.6182 -2.6182 -2.4642 -2.4642 -2.3452 -2.3452 -2.2522 -2.2522 -2.1945 -2.1945 -2.1445 -2.1445 -2.0919 -2.0919 -2.0518 -2.0518 -1.6892 -1.6892 -1.4959 -1.4959 -1.2069 -1.2069 -1.0872 -1.0872 -0.7945 -0.7945 -0.6997 -0.6997 -0.5665 -0.5665 -0.5166 -0.5166 -0.4854 -0.4854 -0.3827 -0.3827 -0.3102 -0.3102 -0.2900 -0.2900 -0.0880 -0.0880 -0.0057 -0.0057 0.1028 0.1028 0.1240 0.1240 0.1674 0.1674 0.2224 0.2224 0.2950 0.2950 0.3199 0.3199 0.4566 0.4566 0.5043 0.5043 0.5810 0.5810 0.6232 0.6232 0.6921 0.6921 0.7911 0.7911 0.9180 0.9180 0.9537 0.9537 4.9793 4.9793 5.1219 5.1219 5.2317 5.2317 5.4471 5.4471 5.5822 5.5823 5.6034 5.6034 5.7285 5.7285 5.8805 5.8805 5.9385 5.9385 6.0299 6.0300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500 0.2594-0.2234 ( 17150 PWs) bands (ev): -13.3320 -13.3320 -13.2540 -13.2540 -13.1953 -13.1953 -13.1605 -13.1605 -12.4368 -12.4368 -12.4286 -12.4286 -12.3957 -12.3957 -12.3838 -12.3838 -12.3758 -12.3758 -12.3623 -12.3623 -12.2991 -12.2991 -12.2832 -12.2832 -6.5672 -6.5672 -6.4216 -6.4216 -6.3604 -6.3604 -6.2569 -6.2569 -2.5287 -2.5287 -2.4443 -2.4443 -2.3617 -2.3617 -2.2655 -2.2655 -2.2205 -2.2205 -2.1386 -2.1386 -2.0936 -2.0936 -2.0463 -2.0463 -1.6444 -1.6444 -1.4828 -1.4828 -1.4313 -1.4313 -1.3334 -1.3334 -0.7184 -0.7184 -0.5350 -0.5350 -0.5118 -0.5118 -0.4678 -0.4678 -0.4286 -0.4286 -0.3771 -0.3771 -0.2768 -0.2768 -0.2232 -0.2232 -0.0836 -0.0836 -0.0536 -0.0536 0.0798 0.0798 0.0987 0.0987 0.1742 0.1742 0.2529 0.2529 0.3407 0.3407 0.3821 0.3821 0.4304 0.4304 0.4437 0.4437 0.4973 0.4973 0.5215 0.5215 0.7736 0.7736 0.8104 0.8104 0.9701 0.9701 0.9836 0.9836 4.9642 4.9642 5.0798 5.0798 5.2139 5.2139 5.3793 5.3793 5.5290 5.5290 5.6589 5.6589 5.7516 5.7516 5.8030 5.8030 5.9787 5.9787 6.1725 6.1725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.8994 ev ! total energy = -495.89021748 Ry Harris-Foulkes estimate = -495.89021744 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.36367962 Ry hartree contribution = 83.21004622 Ry xc contribution = -178.71641464 Ry ewald contribution = -317.02016943 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file SbCl3.save init_run : 3.97s CPU 4.08s WALL ( 1 calls) electrons : 182.32s CPU 183.73s WALL ( 1 calls) Called by init_run: wfcinit : 3.51s CPU 3.56s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 156.16s CPU 157.33s WALL ( 13 calls) sum_band : 23.36s CPU 23.54s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.11s WALL ( 13 calls) newd : 2.65s CPU 2.66s WALL ( 13 calls) mix_rho : 0.12s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.41s WALL ( 378 calls) cegterg : 149.11s CPU 150.14s WALL ( 182 calls) Called by sum_band: sum_band:bec : 3.51s CPU 3.50s WALL ( 182 calls) addusdens : 1.08s CPU 1.09s WALL ( 13 calls) Called by *egterg: h_psi : 101.59s CPU 102.62s WALL ( 718 calls) s_psi : 13.41s CPU 13.40s WALL ( 718 calls) g_psi : 0.13s CPU 0.13s WALL ( 522 calls) cdiaghg : 22.76s CPU 22.79s WALL ( 690 calls) cegterg:over : 5.69s CPU 5.63s WALL ( 522 calls) cegterg:upda : 3.81s CPU 3.84s WALL ( 522 calls) cegterg:last : 1.46s CPU 1.47s WALL ( 182 calls) cdiaghg:chol : 1.02s CPU 1.01s WALL ( 690 calls) cdiaghg:inve : 0.71s CPU 0.75s WALL ( 690 calls) cdiaghg:para : 1.70s CPU 1.69s WALL ( 1380 calls) Called by h_psi: h_psi:vloc : 81.45s CPU 82.40s WALL ( 718 calls) h_psi:vnl : 19.94s CPU 20.02s WALL ( 718 calls) add_vuspsi : 10.54s CPU 10.51s WALL ( 718 calls) General routines calbec : 12.69s CPU 12.80s WALL ( 900 calls) fft : 0.38s CPU 0.39s WALL ( 397 calls) ffts : 0.10s CPU 0.09s WALL ( 104 calls) fftw : 92.66s CPU 93.80s WALL ( 303596 calls) interpolate : 0.20s CPU 0.22s WALL ( 104 calls) Parallel routines fft_scatter : 55.04s CPU 55.47s WALL ( 304097 calls) PWSCF : 3m13.87s CPU 3m17.50s WALL This run was terminated on: 8:25:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=