Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 15 4 2249 1067 164 Max 26 16 5 2272 1094 185 Sum 925 571 163 81467 38953 6279 bravais-lattice index = 14 lattice parameter (alat) = 6.4175 a.u. unit-cell volume = 816.2189 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.417509 celldm(2)= 1.000000 celldm(3)= 3.565960 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.565960 ) 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 0.280429 ) 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0934765), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0934765), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0934765), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0934765), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0934765), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0934765), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0934765), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0934765), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0934765), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0934765), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0934765), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0934765), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0934765), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0934765), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0934765), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 81467 G-vectors FFT dimensions: ( 40, 40, 135) Smooth grid: 38953 G-vectors FFT dimensions: ( 30, 30, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 272, 44) NL pseudopotentials 0.33 Mb ( 136, 160) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2253) G-vector shells 0.01 Mb ( 1054) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 272, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.21 Mb ( 160, 2, 44) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 35.99120, renormalised to 36.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 29.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 5.4 secs total energy = -105.37855493 Ry Harris-Foulkes estimate = -107.03320976 Ry estimated scf accuracy < 2.07782911 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-03, avg # of iterations = 4.3 total cpu time spent up to now is 8.5 secs total energy = -105.23400243 Ry Harris-Foulkes estimate = -108.05586394 Ry estimated scf accuracy < 7.28147114 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-03, avg # of iterations = 3.4 total cpu time spent up to now is 11.3 secs total energy = -106.53913931 Ry Harris-Foulkes estimate = -106.57185966 Ry estimated scf accuracy < 0.08115559 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 4.3 total cpu time spent up to now is 14.3 secs total energy = -106.56475860 Ry Harris-Foulkes estimate = -106.57016997 Ry estimated scf accuracy < 0.01365328 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.79E-05, avg # of iterations = 8.6 total cpu time spent up to now is 18.5 secs total energy = -106.55779461 Ry Harris-Foulkes estimate = -106.57637516 Ry estimated scf accuracy < 0.16271850 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 6.9 total cpu time spent up to now is 21.9 secs total energy = -106.56743647 Ry Harris-Foulkes estimate = -106.56779188 Ry estimated scf accuracy < 0.00183669 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 5.2 total cpu time spent up to now is 24.9 secs total energy = -106.56759669 Ry Harris-Foulkes estimate = -106.56780197 Ry estimated scf accuracy < 0.00047530 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 2.9 total cpu time spent up to now is 27.2 secs total energy = -106.56767340 Ry Harris-Foulkes estimate = -106.56768048 Ry estimated scf accuracy < 0.00002001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-08, avg # of iterations = 4.6 total cpu time spent up to now is 30.8 secs total energy = -106.56768855 Ry Harris-Foulkes estimate = -106.56769108 Ry estimated scf accuracy < 0.00000618 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 2.6 total cpu time spent up to now is 33.1 secs total energy = -106.56768946 Ry Harris-Foulkes estimate = -106.56768998 Ry estimated scf accuracy < 0.00000204 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-09, avg # of iterations = 3.0 total cpu time spent up to now is 35.4 secs total energy = -106.56768938 Ry Harris-Foulkes estimate = -106.56768983 Ry estimated scf accuracy < 0.00000102 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 2.9 total cpu time spent up to now is 37.9 secs total energy = -106.56768959 Ry Harris-Foulkes estimate = -106.56768961 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 3.8 total cpu time spent up to now is 40.6 secs total energy = -106.56768961 Ry Harris-Foulkes estimate = -106.56768961 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 3.3 total cpu time spent up to now is 43.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4869 PWs) bands (ev): -4.2864 -4.2864 -4.1473 -4.1473 -0.4105 -0.4105 0.1196 0.1196 3.8386 3.8386 5.7997 5.7997 5.8411 5.8411 6.7250 6.7250 6.7284 6.7284 7.4627 7.4627 7.4780 7.4780 7.8914 7.8914 7.9384 7.9384 8.4224 8.4224 9.5642 9.5642 9.6266 9.6266 10.4611 10.4611 10.8066 10.8066 10.8215 10.8215 10.9879 10.9879 11.0553 11.0553 12.2038 12.2038 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0935 ( 4900 PWs) bands (ev): -4.2534 -4.2534 -4.1839 -4.1839 -0.2880 -0.2880 -0.0248 -0.0248 4.1319 4.1319 4.8641 4.8641 6.8293 6.8293 6.8327 6.8327 6.8682 6.8682 7.1340 7.1340 7.1341 7.1341 7.8788 7.8788 8.4016 8.4016 8.4355 8.4355 9.1357 9.1357 9.1798 9.1798 10.8823 10.8823 10.8979 10.8979 10.8997 10.8997 11.0116 11.0116 11.0560 11.0560 11.6575 11.6575 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 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 0.1443-0.0000 ( 4883 PWs) bands (ev): -4.1280 -4.1280 -4.0178 -4.0178 -0.2369 -0.2369 0.1460 0.1460 4.1090 4.1090 5.3139 5.3139 6.1073 6.1073 6.5707 6.5707 6.8239 6.8239 7.1309 7.1309 7.5838 7.5838 7.7597 7.7597 7.8258 7.8258 8.1528 8.1528 8.2909 8.2909 9.0366 9.0366 10.3076 10.3076 10.5206 10.5206 11.2333 11.2333 11.2962 11.2962 11.4583 11.4583 12.1519 12.1521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0935 ( 4886 PWs) bands (ev): -4.1015 -4.1015 -4.0465 -4.0465 -0.1459 -0.1459 0.0449 0.0449 4.3225 4.3225 4.8539 4.8539 6.5776 6.5776 6.6391 6.6391 6.9213 6.9213 7.0481 7.0481 7.2083 7.2083 7.5793 7.5793 8.0687 8.0687 8.2558 8.2558 8.3306 8.3306 8.7968 8.7968 10.3915 10.3915 10.5117 10.5117 11.2391 11.2391 11.2791 11.2791 11.4371 11.4371 11.8757 11.8757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4863 PWs) bands (ev): -3.7268 -3.7268 -3.6813 -3.6813 0.1382 0.1382 0.2353 0.2353 4.5412 4.5412 5.0464 5.0464 5.5950 5.5950 5.8894 5.8894 6.7921 6.7921 6.8848 6.8848 7.0838 7.0838 7.3979 7.3979 7.5527 7.5527 7.7704 7.7704 7.9489 7.9489 8.6427 8.6427 9.4166 9.4166 9.7606 9.7606 11.7651 11.7651 11.8693 11.8693 12.2207 12.2207 12.4178 12.4178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0935 ( 4864 PWs) bands (ev): -3.7156 -3.7156 -3.6928 -3.6928 0.1622 0.1622 0.2108 0.2108 4.6383 4.6383 4.8773 4.8773 5.7003 5.7003 5.8381 5.8381 6.8848 6.8848 6.9612 6.9612 7.0279 7.0279 7.1794 7.1794 7.6407 7.6407 7.8379 7.8379 8.0684 8.0684 8.4631 8.4631 9.4812 9.4812 9.6520 9.6520 11.8846 11.8846 11.9689 11.9689 12.1120 12.1120 12.1736 12.1736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4892 PWs) bands (ev): -3.3052 -3.3052 -3.2929 -3.2929 0.4028 0.4028 0.4299 0.4299 4.2967 4.2967 4.6274 4.6274 4.7479 4.7479 5.4299 5.4299 6.6260 6.6260 6.8618 6.8618 7.1630 7.1630 7.1801 7.1801 7.5790 7.5790 7.6275 7.6275 7.8179 7.8179 8.6117 8.6117 8.7524 8.7524 9.2101 9.2101 12.3069 12.3069 12.4906 12.4906 12.7971 12.7971 13.0157 13.0157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0935 ( 4874 PWs) bands (ev): -3.3022 -3.3022 -3.2960 -3.2960 0.4096 0.4096 0.4232 0.4232 4.3281 4.3281 4.4458 4.4458 5.0123 5.0123 5.3052 5.3052 6.7146 6.7146 6.9398 6.9398 6.9564 6.9564 7.1015 7.1015 7.5960 7.5960 7.6228 7.6228 8.1105 8.1105 8.5479 8.5479 8.7323 8.7323 9.0286 9.0286 12.5548 12.5548 12.7516 12.7516 12.8917 12.8917 12.9510 12.9510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4864 PWs) bands (ev): -3.1374 -3.1374 -3.1000 -3.1000 0.4672 0.4672 0.5938 0.5938 3.6519 3.6519 4.1552 4.1552 5.0203 5.0203 5.6104 5.6104 6.4768 6.4768 6.5507 6.5507 6.9851 6.9851 7.0800 7.0800 7.7202 7.7202 7.7923 7.7923 7.9722 7.9722 8.3108 8.3108 8.8718 8.8718 8.9462 8.9462 12.3546 12.3546 13.1554 13.1555 13.4474 13.4475 13.8356 13.8394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0935 ( 4872 PWs) bands (ev): -3.1282 -3.1282 -3.1095 -3.1095 0.4986 0.4986 0.5619 0.5619 3.7409 3.7409 3.9748 3.9748 5.2352 5.2352 5.5123 5.5123 6.5755 6.5755 6.6365 6.6365 6.8447 6.8447 6.8529 6.8529 7.7600 7.7600 7.8636 7.8636 8.1368 8.1368 8.4961 8.4961 8.6366 8.6366 8.7973 8.7973 12.6797 12.6797 13.4193 13.4194 13.4391 13.4392 13.5823 13.5825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4867 PWs) bands (ev): -3.8475 -3.8475 -3.7833 -3.7833 0.0390 0.0390 0.2031 0.2031 4.5484 4.5484 4.9156 4.9156 6.0005 6.0005 6.2655 6.2655 6.6907 6.6907 7.0093 7.0093 7.0589 7.0589 7.5343 7.5343 7.5573 7.5573 7.9590 7.9590 7.9717 7.9717 8.1515 8.1515 10.1276 10.1276 10.6100 10.6100 10.6809 10.6809 11.0135 11.0135 12.2358 12.2359 12.3621 12.3621 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 0.9947 0.9947 0.5050 0.5050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0935 ( 4874 PWs) bands (ev): -3.8318 -3.8318 -3.7996 -3.7996 0.0797 0.0797 0.1617 0.1617 4.6230 4.6230 4.8015 4.8015 6.1073 6.1073 6.2367 6.2367 6.7691 6.7691 6.9028 6.9028 7.1070 7.1070 7.3480 7.3480 7.6940 7.6940 7.8895 7.8895 8.0542 8.0542 8.1281 8.1281 10.0713 10.0713 10.2830 10.2830 10.9637 10.9637 11.3098 11.3098 12.2835 12.2835 12.4085 12.4086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4847 PWs) bands (ev): -3.4274 -3.4274 -3.4152 -3.4152 0.3436 0.3436 0.3550 0.3550 4.7721 4.7721 4.9404 4.9404 5.1198 5.1198 5.1564 5.1564 6.6476 6.6476 6.8096 6.8096 6.9045 6.9045 7.4029 7.4029 7.4818 7.4818 7.5310 7.5310 7.8253 7.8253 7.8511 7.8511 9.8017 9.8017 9.8395 9.8395 11.0003 11.0003 11.4860 11.4860 13.0238 13.0239 13.2444 13.2445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0935 ( 4864 PWs) bands (ev): -3.4251 -3.4251 -3.4175 -3.4175 0.3463 0.3463 0.3520 0.3520 4.8193 4.8193 4.9254 4.9254 5.0791 5.0791 5.1424 5.1424 6.7114 6.7114 6.7986 6.7986 6.9951 6.9951 7.2710 7.2710 7.4959 7.4959 7.5138 7.5138 7.8358 7.8358 7.8517 7.8517 9.7399 9.7399 9.7592 9.7592 11.3306 11.3306 11.7018 11.7018 12.3988 12.3988 12.7143 12.7143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4887 PWs) bands (ev): -3.1291 -3.1291 -3.1049 -3.1049 0.4983 0.4983 0.5479 0.5479 3.9976 3.9976 4.3241 4.3241 5.1081 5.1081 5.4384 5.4384 6.2899 6.2899 6.4273 6.4273 6.7436 6.7436 7.0888 7.0888 7.6700 7.6700 7.7143 7.7143 7.8389 7.8389 7.8533 7.8533 9.3867 9.3867 9.6115 9.6115 11.9982 11.9982 12.5841 12.5841 12.9406 12.9406 13.0902 13.0903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0935 ( 4867 PWs) bands (ev): -3.1241 -3.1241 -3.1100 -3.1100 0.5109 0.5109 0.5357 0.5357 4.0578 4.0578 4.2135 4.2135 5.2238 5.2238 5.3821 5.3821 6.3301 6.3301 6.3973 6.3973 6.8054 6.8054 6.9803 6.9803 7.6536 7.6536 7.7002 7.7002 7.8560 7.8560 7.9049 7.9049 9.4231 9.4231 9.5376 9.5376 12.0502 12.0502 12.3724 12.3724 12.9244 12.9244 13.3750 13.3750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4883 PWs) bands (ev): -3.1217 -3.1217 -3.1089 -3.1089 0.5051 0.5051 0.5303 0.5303 4.5108 4.5108 4.5826 4.5826 5.2260 5.2260 5.2665 5.2665 5.7531 5.7531 5.9527 5.9527 6.9832 6.9832 7.1163 7.1163 7.4702 7.4702 7.5213 7.5213 7.7639 7.7639 7.8457 7.8457 10.0672 10.0672 10.3306 10.3306 11.0505 11.0505 11.7866 11.7866 12.5745 12.5745 12.6280 12.6280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0935 ( 4881 PWs) bands (ev): -3.1213 -3.1213 -3.1093 -3.1093 0.5114 0.5114 0.5240 0.5240 4.5237 4.5237 4.5594 4.5594 5.2345 5.2345 5.2668 5.2668 5.8096 5.8096 5.9142 5.9142 6.9838 6.9838 7.0473 7.0473 7.5070 7.5070 7.5340 7.5340 7.7740 7.7740 7.8188 7.8188 10.1941 10.1941 10.6188 10.6188 10.6778 10.6778 11.4203 11.4203 12.5886 12.5886 13.4158 13.4159 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 0.9898 0.9898 0.5610 0.5610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4881 PWs) bands (ev): -2.9890 -2.9890 -2.9715 -2.9715 0.5883 0.5883 0.5913 0.5913 4.3696 4.3696 4.4722 4.4722 5.3449 5.3449 5.3982 5.3982 5.4372 5.4372 5.4590 5.4590 6.7281 6.7281 7.2735 7.2735 7.3175 7.3175 7.4135 7.4135 7.8815 7.8815 7.9829 7.9829 9.9697 9.9697 10.6970 10.6970 11.7762 11.7762 12.1317 12.1317 12.3493 12.3493 12.7994 12.7994 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 0.2384 0.2384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0935 ( 4883 PWs) bands (ev): -2.9881 -2.9881 -2.9725 -2.9725 0.5890 0.5890 0.5907 0.5907 4.3963 4.3963 4.4493 4.4493 5.3351 5.3351 5.3808 5.3808 5.4299 5.4299 5.4735 5.4735 6.8391 6.8391 7.0816 7.0816 7.3895 7.3895 7.4352 7.4352 7.9006 7.9006 7.9518 7.9518 10.1889 10.1889 10.6030 10.6030 11.4982 11.4982 11.7142 11.7142 12.6666 12.6666 13.0278 13.0279 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0935 ( 4886 PWs) bands (ev): -4.1015 -4.1015 -4.0465 -4.0465 -0.1459 -0.1459 0.0449 0.0449 4.3225 4.3225 4.8539 4.8539 6.5776 6.5776 6.6391 6.6391 6.9213 6.9213 7.0481 7.0481 7.2083 7.2083 7.5793 7.5793 8.0687 8.0687 8.2558 8.2558 8.3306 8.3306 8.7968 8.7968 10.3915 10.3915 10.5117 10.5117 11.2391 11.2391 11.2792 11.2792 11.4371 11.4371 11.8757 11.8757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0935 ( 4864 PWs) bands (ev): -3.7156 -3.7156 -3.6928 -3.6928 0.1622 0.1622 0.2108 0.2108 4.6383 4.6383 4.8773 4.8773 5.7003 5.7003 5.8381 5.8381 6.8848 6.8848 6.9612 6.9612 7.0279 7.0279 7.1794 7.1794 7.6407 7.6407 7.8380 7.8380 8.0684 8.0684 8.4631 8.4631 9.4812 9.4812 9.6520 9.6520 11.8846 11.8846 11.9689 11.9689 12.1120 12.1120 12.1736 12.1736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0935 ( 4874 PWs) bands (ev): -3.3022 -3.3022 -3.2960 -3.2960 0.4096 0.4096 0.4232 0.4232 4.3281 4.3281 4.4458 4.4458 5.0123 5.0123 5.3052 5.3052 6.7146 6.7146 6.9398 6.9398 6.9564 6.9564 7.1015 7.1015 7.5960 7.5960 7.6228 7.6228 8.1105 8.1105 8.5479 8.5479 8.7323 8.7323 9.0286 9.0286 12.5548 12.5548 12.7515 12.7515 12.8917 12.8918 12.9510 12.9510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.0935 ( 4864 PWs) bands (ev): -3.4251 -3.4251 -3.4175 -3.4175 0.3463 0.3463 0.3520 0.3520 4.8193 4.8193 4.9254 4.9254 5.0791 5.0791 5.1424 5.1424 6.7114 6.7114 6.7986 6.7986 6.9951 6.9951 7.2710 7.2710 7.4960 7.4960 7.5137 7.5137 7.8358 7.8358 7.8517 7.8517 9.7399 9.7399 9.7592 9.7592 11.3306 11.3306 11.7018 11.7018 12.3988 12.3988 12.7143 12.7143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.0935 ( 4867 PWs) bands (ev): -3.1241 -3.1241 -3.1100 -3.1100 0.5109 0.5109 0.5357 0.5357 4.0578 4.0578 4.2135 4.2135 5.2238 5.2238 5.3821 5.3821 6.3301 6.3301 6.3973 6.3973 6.8054 6.8054 6.9803 6.9803 7.6536 7.6536 7.7002 7.7002 7.8560 7.8560 7.9049 7.9049 9.4231 9.4231 9.5376 9.5376 12.0502 12.0502 12.3724 12.3724 12.9244 12.9244 13.3750 13.3750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6812 ev ! total energy = -106.56768961 Ry Harris-Foulkes estimate = -106.56768961 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 30.58472606 Ry hartree contribution = 9.16686412 Ry xc contribution = -45.94394632 Ry ewald contribution = -100.37515823 Ry smearing contrib. (-TS) = -0.00017524 Ry convergence has been achieved in 14 iterations Writing output data file Zr2CS.save init_run : 1.58s CPU 1.68s WALL ( 1 calls) electrons : 38.54s CPU 40.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.36s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 33.12s CPU 34.55s WALL ( 14 calls) sum_band : 4.57s CPU 4.64s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.72s CPU 0.75s WALL ( 15 calls) mix_rho : 0.06s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 725 calls) cegterg : 31.66s CPU 32.19s WALL ( 350 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.81s WALL ( 350 calls) addusdens : 0.50s CPU 0.51s WALL ( 14 calls) Called by *egterg: h_psi : 18.82s CPU 19.31s WALL ( 1830 calls) s_psi : 1.39s CPU 1.35s WALL ( 1830 calls) g_psi : 0.08s CPU 0.05s WALL ( 1455 calls) cdiaghg : 9.15s CPU 9.28s WALL ( 1805 calls) cegterg:over : 1.06s CPU 1.10s WALL ( 1455 calls) cegterg:upda : 1.13s CPU 1.08s WALL ( 1455 calls) cegterg:last : 0.34s CPU 0.29s WALL ( 356 calls) cdiaghg:chol : 0.57s CPU 0.56s WALL ( 1805 calls) cdiaghg:inve : 0.35s CPU 0.30s WALL ( 1805 calls) cdiaghg:para : 0.49s CPU 0.53s WALL ( 3610 calls) Called by h_psi: h_psi:vloc : 15.73s CPU 16.06s WALL ( 1830 calls) h_psi:vnl : 3.02s CPU 3.20s WALL ( 1830 calls) add_vuspsi : 1.39s CPU 1.45s WALL ( 1830 calls) General routines calbec : 2.08s CPU 2.19s WALL ( 2180 calls) fft : 0.13s CPU 0.15s WALL ( 449 calls) ffts : 0.04s CPU 0.02s WALL ( 116 calls) fftw : 16.97s CPU 17.31s WALL ( 225816 calls) interpolate : 0.05s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 6.54s CPU 6.85s WALL ( 226381 calls) PWSCF : 42.36s CPU 46.95s WALL This run was terminated on: 17:29:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=