Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 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 65 36 10 2461 1030 156 Max 66 37 11 2464 1047 161 Sum 4689 2635 751 177261 74793 11401 bravais-lattice index = 14 lattice parameter (alat) = 13.6239 a.u. unit-cell volume = 1775.6747 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 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)= 13.623915 celldm(2)= 1.000000 celldm(3)= 0.724048 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.243830 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.243830 0.969818 0.000000 ) a(3) = ( 0.000000 0.000000 0.724048 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.251419 -0.000000 ) b(2) = ( 0.000000 1.031121 -0.000000 ) b(3) = ( 0.000000 0.000000 1.381124 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients 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) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.0000000 ) ( 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 ) ( -0.3620240 ) 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 ) ( 0.3620240 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2762247), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5524495), wk = 0.0250000 k( 4) = ( 0.0000000 0.2577803 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2577803 0.2762247), wk = 0.0500000 k( 6) = ( 0.0000000 0.2577803 0.5524495), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5155607 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5155607 0.2762247), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5155607 0.5524495), wk = 0.0250000 k( 10) = ( 0.2500000 0.0628547 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0628547 0.2762247), wk = 0.0500000 k( 12) = ( 0.2500000 0.0628547 0.5524495), wk = 0.0500000 k( 13) = ( 0.2500000 0.3206350 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.3206350 0.2762247), wk = 0.0500000 k( 15) = ( 0.2500000 0.3206350 0.5524495), wk = 0.0500000 k( 16) = ( 0.2500000 -0.4527060 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.4527060 0.2762247), wk = 0.0500000 k( 18) = ( 0.2500000 -0.4527060 0.5524495), wk = 0.0500000 k( 19) = ( 0.2500000 -0.1949257 0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.1949257 0.2762247), wk = 0.0500000 k( 21) = ( 0.2500000 -0.1949257 0.5524495), wk = 0.0500000 k( 22) = ( -0.5000000 -0.1257093 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 -0.1257093 0.2762247), wk = 0.0250000 k( 24) = ( -0.5000000 -0.1257093 0.5524495), wk = 0.0250000 k( 25) = ( -0.5000000 0.1320710 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.1320710 0.2762247), wk = 0.0500000 k( 27) = ( -0.5000000 0.1320710 0.5524495), wk = 0.0500000 k( 28) = ( -0.5000000 -0.6412700 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.6412700 0.2762247), wk = 0.0250000 k( 30) = ( -0.5000000 -0.6412700 0.5524495), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 10) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0500000 k( 12) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0500000 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0500000 k( 15) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0500000 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0500000 k( 18) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0500000 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 21) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 24) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0500000 k( 27) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0500000 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 177261 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 74793 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 272, 48) NL pseudopotentials 0.33 Mb ( 136, 160) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2463) G-vector shells 0.01 Mb ( 1237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 272, 192) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.23 Mb ( 160, 2, 48) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 39.99965, renormalised to 40.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 8.9 secs total energy = -116.75243120 Ry Harris-Foulkes estimate = -117.45001718 Ry estimated scf accuracy < 0.88763449 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 5.3 total cpu time spent up to now is 17.5 secs total energy = -116.19320450 Ry Harris-Foulkes estimate = -120.01611280 Ry estimated scf accuracy < 19.20484484 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 5.8 total cpu time spent up to now is 26.3 secs total energy = -116.97802088 Ry Harris-Foulkes estimate = -117.84183548 Ry estimated scf accuracy < 8.66207577 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 3.6 total cpu time spent up to now is 31.5 secs total energy = -117.31608866 Ry Harris-Foulkes estimate = -117.32589612 Ry estimated scf accuracy < 0.11908549 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 7.5 total cpu time spent up to now is 39.5 secs total energy = -117.34641994 Ry Harris-Foulkes estimate = -117.34989046 Ry estimated scf accuracy < 0.01449967 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 8.2 total cpu time spent up to now is 48.6 secs total energy = -117.34953235 Ry Harris-Foulkes estimate = -117.35163753 Ry estimated scf accuracy < 0.02105762 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 4.9 total cpu time spent up to now is 54.4 secs total energy = -117.34871966 Ry Harris-Foulkes estimate = -117.35217857 Ry estimated scf accuracy < 0.03357967 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 2.8 total cpu time spent up to now is 59.0 secs total energy = -117.34959544 Ry Harris-Foulkes estimate = -117.34998086 Ry estimated scf accuracy < 0.00472026 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 6.7 total cpu time spent up to now is 65.4 secs total energy = -117.35028655 Ry Harris-Foulkes estimate = -117.35039189 Ry estimated scf accuracy < 0.00128064 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.20E-06, avg # of iterations = 8.1 total cpu time spent up to now is 72.6 secs total energy = -117.35034352 Ry Harris-Foulkes estimate = -117.35041783 Ry estimated scf accuracy < 0.00072186 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 4.3 total cpu time spent up to now is 77.9 secs total energy = -117.35040034 Ry Harris-Foulkes estimate = -117.35040090 Ry estimated scf accuracy < 0.00001547 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 7.0 total cpu time spent up to now is 87.2 secs total energy = -117.35043042 Ry Harris-Foulkes estimate = -117.35043235 Ry estimated scf accuracy < 0.00001943 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 1.1 total cpu time spent up to now is 91.8 secs total energy = -117.35043006 Ry Harris-Foulkes estimate = -117.35043105 Ry estimated scf accuracy < 0.00000544 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 5.4 total cpu time spent up to now is 99.2 secs total energy = -117.35043136 Ry Harris-Foulkes estimate = -117.35043223 Ry estimated scf accuracy < 0.00001885 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 103.5 secs total energy = -117.35043115 Ry Harris-Foulkes estimate = -117.35043149 Ry estimated scf accuracy < 0.00001065 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 107.7 secs total energy = -117.35043086 Ry Harris-Foulkes estimate = -117.35043122 Ry estimated scf accuracy < 0.00000686 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 111.9 secs total energy = -117.35043059 Ry Harris-Foulkes estimate = -117.35043097 Ry estimated scf accuracy < 0.00000304 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-09, avg # of iterations = 5.1 total cpu time spent up to now is 118.5 secs total energy = -117.35043136 Ry Harris-Foulkes estimate = -117.35043161 Ry estimated scf accuracy < 0.00000614 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-09, avg # of iterations = 1.0 total cpu time spent up to now is 122.7 secs total energy = -117.35043130 Ry Harris-Foulkes estimate = -117.35043140 Ry estimated scf accuracy < 0.00000372 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-09, avg # of iterations = 1.0 total cpu time spent up to now is 126.8 secs total energy = -117.35043123 Ry Harris-Foulkes estimate = -117.35043132 Ry estimated scf accuracy < 0.00000258 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 1.0 total cpu time spent up to now is 131.1 secs total energy = -117.35043112 Ry Harris-Foulkes estimate = -117.35043125 Ry estimated scf accuracy < 0.00000154 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 3.2 total cpu time spent up to now is 136.1 secs total energy = -117.35043124 Ry Harris-Foulkes estimate = -117.35043124 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 7.5 total cpu time spent up to now is 145.8 secs total energy = -117.35043139 Ry Harris-Foulkes estimate = -117.35043140 Ry estimated scf accuracy < 0.00000141 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 1.0 total cpu time spent up to now is 150.1 secs total energy = -117.35043134 Ry Harris-Foulkes estimate = -117.35043139 Ry estimated scf accuracy < 0.00000139 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 4.7 total cpu time spent up to now is 157.4 secs total energy = -117.35043132 Ry Harris-Foulkes estimate = -117.35043135 Ry estimated scf accuracy < 0.00000053 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 5.4 total cpu time spent up to now is 165.4 secs total energy = -117.35043133 Ry Harris-Foulkes estimate = -117.35043133 Ry estimated scf accuracy < 0.00000003 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 1.3 total cpu time spent up to now is 169.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9353 PWs) bands (ev): -12.2969 -12.2969 -12.1316 -12.1316 -10.5226 -10.5226 -9.9531 -9.9531 -9.6163 -9.6163 -9.6048 -9.6048 -9.5936 -9.5936 -9.5811 -9.5811 -4.0293 -4.0293 -3.9882 -3.9882 -3.9147 -3.9147 -2.7621 -2.7621 -2.5555 -2.5555 -2.4622 -2.4622 -2.3163 -2.3163 -2.1769 -2.1769 -2.1360 -2.1360 -2.1025 -2.1025 -1.6079 -1.6079 -1.1816 -1.1816 -1.0735 -1.0735 -1.0348 -1.0348 -0.9409 -0.9409 -0.9075 -0.9075 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 0.5336 0.5336 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2762 ( 9363 PWs) bands (ev): -12.2541 -12.2541 -12.1203 -12.1203 -10.4790 -10.4790 -9.9104 -9.9104 -9.7560 -9.7560 -9.6266 -9.6266 -9.5986 -9.5986 -9.5844 -9.5844 -4.0565 -4.0565 -3.9709 -3.9709 -3.8587 -3.8587 -3.2064 -3.2064 -2.8253 -2.8253 -2.7851 -2.7851 -2.3581 -2.3581 -2.0439 -2.0439 -1.9841 -1.9841 -1.8729 -1.8729 -1.1500 -1.1500 -1.1222 -1.1222 -1.1161 -1.1161 -0.9336 -0.9336 -0.8694 -0.8694 -0.8585 -0.8585 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 0.1009 0.1009 0.0143 0.0143 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5524 ( 9358 PWs) bands (ev): -12.1666 -12.1666 -12.1156 -12.1156 -10.3342 -10.3342 -10.0680 -10.0680 -9.8064 -9.8064 -9.6966 -9.6966 -9.5927 -9.5927 -9.5892 -9.5892 -4.1605 -4.1605 -3.9926 -3.9926 -3.8493 -3.8493 -3.6485 -3.6485 -2.7392 -2.7392 -2.6509 -2.6509 -2.4437 -2.4437 -2.3755 -2.3755 -2.1180 -2.1180 -1.8248 -1.8248 -1.1787 -1.1787 -1.0636 -1.0636 -0.7676 -0.7676 -0.7287 -0.7287 -0.7185 -0.7185 -0.7169 -0.7168 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 0.4795 0.4795 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2578-0.0000 ( 9349 PWs) bands (ev): -12.2691 -12.2691 -12.1488 -12.1488 -10.5413 -10.5413 -9.9941 -9.9941 -9.6335 -9.6335 -9.6153 -9.6153 -9.5868 -9.5868 -9.5255 -9.5255 -4.0778 -4.0778 -3.9114 -3.9114 -3.7645 -3.7645 -2.7948 -2.7948 -2.6823 -2.6823 -2.4690 -2.4690 -2.3309 -2.3309 -2.1206 -2.1206 -2.0436 -2.0436 -1.8631 -1.8631 -1.6220 -1.6220 -1.2148 -1.2148 -1.2012 -1.2012 -1.0725 -1.0725 -1.0248 -1.0248 -0.9152 -0.9152 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 0.9289 0.9289 0.8282 0.8282 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2578 0.2762 ( 9358 PWs) bands (ev): -12.2311 -12.2311 -12.1338 -12.1338 -10.4798 -10.4798 -9.9700 -9.9700 -9.7382 -9.7382 -9.6201 -9.6201 -9.6055 -9.6055 -9.5720 -9.5720 -4.0954 -4.0954 -3.8518 -3.8518 -3.8050 -3.8050 -3.1409 -3.1409 -2.7994 -2.7994 -2.5533 -2.5533 -2.3338 -2.3338 -2.2128 -2.2128 -2.0879 -2.0879 -1.8746 -1.8746 -1.2252 -1.2252 -1.1640 -1.1640 -1.0991 -1.0991 -1.0727 -1.0727 -0.9314 -0.9314 -0.8916 -0.8916 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 0.9656 0.9656 0.2387 0.2387 0.0026 0.0026 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2578 0.5524 ( 9357 PWs) bands (ev): -12.1560 -12.1560 -12.1189 -12.1189 -10.3038 -10.3038 -10.0370 -10.0370 -9.8706 -9.8706 -9.7443 -9.7443 -9.5918 -9.5918 -9.5818 -9.5818 -4.0743 -4.0743 -3.9487 -3.9487 -3.7736 -3.7736 -3.5493 -3.5493 -2.6554 -2.6554 -2.6395 -2.6395 -2.5451 -2.5451 -2.3711 -2.3711 -2.1377 -2.1377 -1.9280 -1.9280 -1.1949 -1.1949 -1.0096 -1.0096 -0.9253 -0.9253 -0.8665 -0.8665 -0.8282 -0.8282 -0.7656 -0.7656 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 0.7517 0.7517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5156 0.0000 ( 9366 PWs) bands (ev): -12.2226 -12.2226 -12.1846 -12.1846 -10.5616 -10.5616 -10.0281 -10.0281 -9.6277 -9.6277 -9.6170 -9.6170 -9.5896 -9.5896 -9.4976 -9.4976 -4.0816 -4.0816 -3.8065 -3.8065 -3.6512 -3.6512 -3.0470 -3.0470 -2.6282 -2.6282 -2.3346 -2.3346 -2.1975 -2.1975 -2.1756 -2.1756 -2.0305 -2.0305 -1.7445 -1.7445 -1.4431 -1.4431 -1.4008 -1.4008 -1.1830 -1.1830 -1.1689 -1.1689 -1.0609 -1.0609 -1.0175 -1.0175 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 0.5577 0.5577 0.3089 0.3089 0.0002 0.0002 0.0000 0.0000 k = 0.0000-0.5156 0.2762 ( 9358 PWs) bands (ev): -12.1933 -12.1933 -12.1621 -12.1621 -10.4808 -10.4808 -10.0243 -10.0243 -9.6904 -9.6904 -9.6558 -9.6558 -9.5866 -9.5866 -9.5783 -9.5783 -4.0811 -4.0811 -3.8339 -3.8339 -3.7011 -3.7011 -3.0509 -3.0509 -2.6972 -2.6972 -2.4380 -2.4380 -2.3247 -2.3247 -2.2813 -2.2813 -2.0781 -2.0781 -1.9176 -1.9176 -1.3874 -1.3874 -1.3739 -1.3739 -1.1540 -1.1540 -1.0934 -1.0934 -1.0572 -1.0572 -0.9538 -0.9538 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 0.1304 0.1304 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 k = 0.0000-0.5156 0.5524 ( 9360 PWs) bands (ev): -12.1400 -12.1400 -12.1277 -12.1277 -10.2607 -10.2607 -10.0306 -10.0306 -9.8701 -9.8701 -9.8386 -9.8386 -9.5887 -9.5887 -9.5821 -9.5821 -4.0045 -4.0045 -3.8467 -3.8467 -3.7515 -3.7515 -3.3782 -3.3782 -2.7537 -2.7537 -2.6510 -2.6510 -2.5537 -2.5537 -2.3302 -2.3302 -2.1053 -2.1053 -1.8885 -1.8885 -1.4418 -1.4418 -1.1793 -1.1793 -1.0205 -1.0205 -0.9891 -0.9891 -0.8334 -0.8334 -0.7658 -0.7658 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 0.4898 0.4898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0629-0.0000 ( 9349 PWs) bands (ev): -12.2691 -12.2691 -12.1488 -12.1488 -10.5413 -10.5413 -9.9941 -9.9941 -9.6335 -9.6335 -9.6153 -9.6153 -9.5868 -9.5868 -9.5255 -9.5255 -4.0778 -4.0778 -3.9114 -3.9114 -3.7645 -3.7645 -2.7948 -2.7948 -2.6823 -2.6823 -2.4690 -2.4690 -2.3309 -2.3309 -2.1206 -2.1206 -2.0436 -2.0436 -1.8631 -1.8631 -1.6220 -1.6220 -1.2148 -1.2148 -1.2012 -1.2012 -1.0725 -1.0725 -1.0248 -1.0248 -0.9152 -0.9152 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 0.9289 0.9289 0.8282 0.8282 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0629 0.2762 ( 9358 PWs) bands (ev): -12.2311 -12.2311 -12.1338 -12.1338 -10.4798 -10.4798 -9.9700 -9.9700 -9.7382 -9.7382 -9.6201 -9.6201 -9.6055 -9.6055 -9.5720 -9.5720 -4.0954 -4.0954 -3.8518 -3.8518 -3.8050 -3.8050 -3.1409 -3.1409 -2.7994 -2.7994 -2.5533 -2.5533 -2.3338 -2.3338 -2.2128 -2.2128 -2.0879 -2.0879 -1.8746 -1.8746 -1.2252 -1.2252 -1.1640 -1.1640 -1.0991 -1.0991 -1.0727 -1.0727 -0.9314 -0.9314 -0.8916 -0.8916 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 0.9656 0.9656 0.2387 0.2387 0.0026 0.0026 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0629 0.5524 ( 9357 PWs) bands (ev): -12.1560 -12.1560 -12.1189 -12.1189 -10.3038 -10.3038 -10.0370 -10.0370 -9.8706 -9.8706 -9.7443 -9.7443 -9.5918 -9.5918 -9.5818 -9.5818 -4.0743 -4.0743 -3.9487 -3.9487 -3.7736 -3.7736 -3.5493 -3.5493 -2.6554 -2.6554 -2.6395 -2.6395 -2.5451 -2.5451 -2.3711 -2.3711 -2.1377 -2.1377 -1.9280 -1.9280 -1.1949 -1.1949 -1.0096 -1.0096 -0.9253 -0.9253 -0.8665 -0.8665 -0.8282 -0.8282 -0.7656 -0.7656 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 0.7517 0.7517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3206-0.0000 ( 9370 PWs) bands (ev): -12.2326 -12.2326 -12.1738 -12.1738 -10.5622 -10.5622 -10.0265 -10.0265 -9.6797 -9.6797 -9.5959 -9.5959 -9.5616 -9.5616 -9.4959 -9.4959 -4.0905 -4.0905 -3.8162 -3.8162 -3.6549 -3.6549 -2.9626 -2.9626 -2.5128 -2.5128 -2.4889 -2.4889 -2.3808 -2.3808 -2.1298 -2.1298 -2.0120 -2.0120 -1.5823 -1.5823 -1.5581 -1.5581 -1.2747 -1.2747 -1.2500 -1.2500 -1.1372 -1.1372 -1.0872 -1.0872 -1.0467 -1.0467 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 0.9991 0.9991 0.9943 0.9943 0.0419 0.0419 0.0011 0.0011 0.0001 0.0001 k = 0.2500 0.3206 0.2762 ( 9360 PWs) bands (ev): -12.2010 -12.2010 -12.1539 -12.1539 -10.4801 -10.4801 -10.0170 -10.0170 -9.7515 -9.7515 -9.6027 -9.6027 -9.5932 -9.5932 -9.5717 -9.5717 -4.1033 -4.1033 -3.8359 -3.8359 -3.6626 -3.6626 -3.0572 -3.0572 -2.5687 -2.5687 -2.4973 -2.4973 -2.4080 -2.4080 -2.3075 -2.3075 -2.1739 -2.1739 -1.9014 -1.9014 -1.3135 -1.3135 -1.2713 -1.2713 -1.1595 -1.1595 -1.1462 -1.1462 -0.9652 -0.9652 -0.9177 -0.9177 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 0.9999 0.9999 0.9988 0.9988 0.1836 0.1836 0.0779 0.0779 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3206 0.5524 ( 9339 PWs) bands (ev): -12.1427 -12.1427 -12.1251 -12.1251 -10.2597 -10.2597 -9.9779 -9.9779 -9.9608 -9.9608 -9.8073 -9.8073 -9.5855 -9.5855 -9.5798 -9.5798 -3.9696 -3.9696 -3.8524 -3.8524 -3.7256 -3.7256 -3.4848 -3.4848 -2.6148 -2.6148 -2.5831 -2.5831 -2.5647 -2.5647 -2.4421 -2.4421 -2.1340 -2.1340 -2.0545 -2.0545 -1.3023 -1.3023 -1.0149 -1.0149 -0.9578 -0.9578 -0.9209 -0.9209 -0.8669 -0.8669 -0.8475 -0.8475 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4527 0.0000 ( 9379 PWs) bands (ev): -12.2194 -12.2194 -12.1756 -12.1756 -10.5696 -10.5696 -10.0488 -10.0488 -9.6788 -9.6788 -9.6430 -9.6430 -9.5342 -9.5342 -9.4807 -9.4807 -3.9840 -3.9840 -3.7757 -3.7757 -3.5880 -3.5880 -2.9154 -2.9154 -2.5178 -2.5178 -2.4820 -2.4820 -2.2438 -2.2438 -2.1481 -2.1481 -2.0513 -2.0513 -1.9706 -1.9706 -1.4923 -1.4923 -1.3829 -1.3829 -1.2579 -1.2579 -1.2240 -1.2240 -1.0434 -1.0434 -1.0070 -1.0070 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 0.9968 0.9968 0.9627 0.9627 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4527 0.2762 ( 9355 PWs) bands (ev): -12.1907 -12.1907 -12.1547 -12.1547 -10.4822 -10.4822 -10.0202 -10.0202 -9.7209 -9.7209 -9.6770 -9.6770 -9.5982 -9.5982 -9.5546 -9.5546 -3.9572 -3.9572 -3.8296 -3.8296 -3.6238 -3.6238 -3.0207 -3.0207 -2.6839 -2.6839 -2.4528 -2.4528 -2.3460 -2.3460 -2.2179 -2.2179 -2.0472 -2.0472 -1.9327 -1.9327 -1.4308 -1.4308 -1.3460 -1.3460 -1.3025 -1.3025 -1.1335 -1.1335 -1.0181 -1.0181 -0.9321 -0.9321 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 0.9999 0.9999 0.0321 0.0321 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4527 0.5524 ( 9342 PWs) bands (ev): -12.1379 -12.1379 -12.1237 -12.1237 -10.2449 -10.2449 -9.9817 -9.9817 -9.8764 -9.8764 -9.8283 -9.8283 -9.6591 -9.6591 -9.6239 -9.6239 -3.8913 -3.8913 -3.8113 -3.8113 -3.6952 -3.6952 -3.4079 -3.4079 -2.6081 -2.6081 -2.5483 -2.5483 -2.4852 -2.4852 -2.3324 -2.3324 -2.0521 -2.0521 -1.9353 -1.9353 -1.5470 -1.5470 -1.3639 -1.3639 -1.1243 -1.1243 -1.0204 -1.0204 -0.9733 -0.9733 -0.8398 -0.8398 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 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1949 0.0000 ( 9337 PWs) bands (ev): -12.2606 -12.2606 -12.1461 -12.1461 -10.5476 -10.5476 -10.0182 -10.0182 -9.6691 -9.6691 -9.6397 -9.6397 -9.5383 -9.5383 -9.5166 -9.5166 -3.9579 -3.9579 -3.8815 -3.8815 -3.7250 -3.7250 -2.6249 -2.6249 -2.5223 -2.5223 -2.4704 -2.4704 -2.4461 -2.4461 -2.3464 -2.3464 -2.0816 -2.0816 -1.9819 -1.9819 -1.6237 -1.6237 -1.2428 -1.2428 -1.1811 -1.1811 -1.0451 -1.0451 -1.0192 -1.0192 -0.9219 -0.9217 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 0.9903 0.9903 0.5232 0.5232 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1949 0.2762 ( 9354 PWs) bands (ev): -12.2242 -12.2242 -12.1313 -12.1313 -10.4814 -10.4814 -9.9660 -9.9660 -9.7437 -9.7437 -9.6650 -9.6650 -9.5909 -9.5909 -9.5754 -9.5754 -3.8906 -3.8906 -3.8737 -3.8737 -3.8087 -3.8087 -3.1107 -3.1107 -2.8481 -2.8481 -2.4193 -2.4193 -2.2878 -2.2878 -2.2457 -2.2457 -2.0262 -2.0262 -1.9369 -1.9369 -1.3358 -1.3358 -1.1759 -1.1759 -1.1661 -1.1661 -1.0454 -1.0454 -0.9996 -0.9996 -0.8697 -0.8697 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 0.4285 0.4285 0.2679 0.2679 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1949 0.5524 ( 9343 PWs) bands (ev): -12.1523 -12.1523 -12.1166 -12.1166 -10.2923 -10.2923 -10.0111 -10.0111 -9.8339 -9.8339 -9.6876 -9.6876 -9.6832 -9.6832 -9.6646 -9.6646 -3.9787 -3.9787 -3.9184 -3.9184 -3.7420 -3.7420 -3.5271 -3.5271 -2.6461 -2.6461 -2.4577 -2.4577 -2.3777 -2.3777 -2.3434 -2.3434 -2.0894 -2.0894 -2.0507 -2.0507 -1.4057 -1.4057 -1.1733 -1.1733 -1.0369 -1.0369 -0.9353 -0.9353 -0.8910 -0.8910 -0.8105 -0.8105 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 0.3830 0.3830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1257 0.0000 ( 9366 PWs) bands (ev): -12.2226 -12.2226 -12.1846 -12.1846 -10.5616 -10.5616 -10.0281 -10.0281 -9.6277 -9.6277 -9.6170 -9.6170 -9.5897 -9.5897 -9.4976 -9.4976 -4.0816 -4.0816 -3.8065 -3.8065 -3.6512 -3.6512 -3.0470 -3.0470 -2.6282 -2.6282 -2.3346 -2.3346 -2.1975 -2.1975 -2.1756 -2.1756 -2.0305 -2.0305 -1.7445 -1.7445 -1.4431 -1.4431 -1.4008 -1.4008 -1.1830 -1.1830 -1.1689 -1.1689 -1.0609 -1.0609 -1.0175 -1.0175 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 0.5578 0.5578 0.3090 0.3090 0.0002 0.0002 0.0000 0.0000 k =-0.5000-0.1257 0.2762 ( 9358 PWs) bands (ev): -12.1933 -12.1933 -12.1621 -12.1621 -10.4808 -10.4808 -10.0243 -10.0243 -9.6904 -9.6904 -9.6558 -9.6558 -9.5866 -9.5866 -9.5783 -9.5783 -4.0811 -4.0811 -3.8339 -3.8339 -3.7011 -3.7011 -3.0509 -3.0509 -2.6972 -2.6972 -2.4380 -2.4380 -2.3247 -2.3247 -2.2813 -2.2813 -2.0781 -2.0781 -1.9176 -1.9176 -1.3874 -1.3874 -1.3739 -1.3739 -1.1540 -1.1540 -1.0934 -1.0934 -1.0572 -1.0572 -0.9538 -0.9538 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 0.1304 0.1304 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 k =-0.5000-0.1257 0.5524 ( 9360 PWs) bands (ev): -12.1400 -12.1400 -12.1277 -12.1277 -10.2607 -10.2607 -10.0306 -10.0306 -9.8701 -9.8701 -9.8386 -9.8386 -9.5887 -9.5887 -9.5822 -9.5822 -4.0045 -4.0045 -3.8467 -3.8467 -3.7515 -3.7515 -3.3782 -3.3782 -2.7537 -2.7537 -2.6510 -2.6510 -2.5537 -2.5537 -2.3301 -2.3301 -2.1053 -2.1053 -1.8885 -1.8885 -1.4418 -1.4418 -1.1793 -1.1793 -1.0205 -1.0205 -0.9891 -0.9891 -0.8334 -0.8334 -0.7658 -0.7658 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 0.4899 0.4899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1321 0.0000 ( 9379 PWs) bands (ev): -12.2194 -12.2194 -12.1756 -12.1756 -10.5696 -10.5696 -10.0488 -10.0488 -9.6788 -9.6788 -9.6430 -9.6430 -9.5342 -9.5342 -9.4807 -9.4807 -3.9840 -3.9840 -3.7757 -3.7757 -3.5880 -3.5880 -2.9154 -2.9154 -2.5178 -2.5178 -2.4820 -2.4820 -2.2438 -2.2438 -2.1481 -2.1481 -2.0513 -2.0513 -1.9706 -1.9706 -1.4923 -1.4923 -1.3829 -1.3829 -1.2579 -1.2579 -1.2240 -1.2240 -1.0434 -1.0434 -1.0070 -1.0070 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 0.9968 0.9968 0.9627 0.9627 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1321 0.2762 ( 9355 PWs) bands (ev): -12.1907 -12.1907 -12.1547 -12.1547 -10.4822 -10.4822 -10.0202 -10.0202 -9.7209 -9.7209 -9.6770 -9.6770 -9.5982 -9.5982 -9.5546 -9.5546 -3.9572 -3.9572 -3.8296 -3.8296 -3.6238 -3.6238 -3.0207 -3.0207 -2.6839 -2.6839 -2.4528 -2.4528 -2.3460 -2.3460 -2.2179 -2.2179 -2.0472 -2.0472 -1.9327 -1.9327 -1.4308 -1.4308 -1.3460 -1.3460 -1.3025 -1.3025 -1.1335 -1.1335 -1.0181 -1.0181 -0.9321 -0.9321 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 0.9999 0.9999 0.0321 0.0321 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1321 0.5524 ( 9342 PWs) bands (ev): -12.1379 -12.1379 -12.1237 -12.1237 -10.2449 -10.2449 -9.9817 -9.9817 -9.8764 -9.8764 -9.8283 -9.8283 -9.6591 -9.6591 -9.6240 -9.6240 -3.8914 -3.8914 -3.8113 -3.8113 -3.6952 -3.6952 -3.4079 -3.4079 -2.6081 -2.6081 -2.5483 -2.5483 -2.4852 -2.4852 -2.3324 -2.3324 -2.0521 -2.0521 -1.9353 -1.9353 -1.5470 -1.5470 -1.3639 -1.3639 -1.1243 -1.1243 -1.0204 -1.0204 -0.9733 -0.9733 -0.8398 -0.8398 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 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6413 0.0000 ( 9346 PWs) bands (ev): -12.2149 -12.2149 -12.1681 -12.1681 -10.5772 -10.5772 -10.0685 -10.0685 -9.6932 -9.6932 -9.6815 -9.6815 -9.4866 -9.4866 -9.4811 -9.4811 -3.8787 -3.8787 -3.7398 -3.7398 -3.5090 -3.5090 -2.6695 -2.6695 -2.5759 -2.5759 -2.5218 -2.5218 -2.3087 -2.3087 -2.2700 -2.2700 -2.1065 -2.1065 -2.0298 -2.0298 -1.4985 -1.4985 -1.3336 -1.3336 -1.3320 -1.3320 -1.3066 -1.3066 -1.0542 -1.0542 -1.0215 -1.0215 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 k =-0.5000-0.6413 0.2762 ( 9344 PWs) bands (ev): -12.1871 -12.1871 -12.1484 -12.1484 -10.4846 -10.4846 -10.0094 -10.0094 -9.7334 -9.7334 -9.7261 -9.7261 -9.5998 -9.5998 -9.5364 -9.5364 -3.8223 -3.8223 -3.8008 -3.8008 -3.5482 -3.5482 -2.9818 -2.9818 -2.7251 -2.7251 -2.5784 -2.5784 -2.3158 -2.3158 -2.0342 -2.0342 -1.9993 -1.9993 -1.8945 -1.8945 -1.5413 -1.5413 -1.4532 -1.4532 -1.2482 -1.2482 -1.2405 -1.2405 -1.0521 -1.0521 -1.0019 -1.0019 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 0.9935 0.9935 0.9886 0.9886 0.0001 0.0001 0.0000 0.0000 k =-0.5000-0.6413 0.5524 ( 9354 PWs) bands (ev): -12.1355 -12.1355 -12.1201 -12.1201 -10.2316 -10.2316 -9.8954 -9.8954 -9.8566 -9.8566 -9.8001 -9.8001 -9.7992 -9.7992 -9.6746 -9.6746 -3.8494 -3.8494 -3.7036 -3.7036 -3.6211 -3.6211 -3.3829 -3.3829 -2.6568 -2.6568 -2.5573 -2.5573 -2.2962 -2.2962 -2.0412 -2.0412 -2.0007 -2.0007 -1.8513 -1.8513 -1.7788 -1.7788 -1.7573 -1.7573 -1.1983 -1.1983 -1.1386 -1.1386 -0.9610 -0.9610 -0.8976 -0.8976 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 0.7956 0.7956 0.0462 0.0462 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.1798 ev ! total energy = -117.35043133 Ry Harris-Foulkes estimate = -117.35043133 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.53481842 Ry hartree contribution = 17.95688906 Ry xc contribution = -35.22609261 Ry ewald contribution = -83.54541018 Ry smearing contrib. (-TS) = -0.00099918 Ry convergence has been achieved in 27 iterations Writing output data file H2C3S.save init_run : 2.54s CPU 2.73s WALL ( 1 calls) electrons : 162.72s CPU 164.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.19s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 140.75s CPU 142.70s WALL ( 27 calls) sum_band : 20.07s CPU 20.33s WALL ( 27 calls) v_of_rho : 0.19s CPU 0.18s WALL ( 28 calls) v_h : 0.02s CPU 0.02s WALL ( 28 calls) v_xc : 0.17s CPU 0.16s WALL ( 28 calls) newd : 1.47s CPU 1.51s WALL ( 28 calls) mix_rho : 0.15s CPU 0.16s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.25s WALL ( 1650 calls) cegterg : 137.39s CPU 138.79s WALL ( 810 calls) Called by sum_band: sum_band:bec : 2.31s CPU 2.29s WALL ( 810 calls) addusdens : 1.09s CPU 1.12s WALL ( 27 calls) Called by *egterg: h_psi : 88.01s CPU 89.25s WALL ( 4027 calls) s_psi : 3.42s CPU 3.53s WALL ( 4027 calls) g_psi : 0.14s CPU 0.11s WALL ( 3187 calls) cdiaghg : 36.89s CPU 37.02s WALL ( 3997 calls) cegterg:over : 3.73s CPU 3.69s WALL ( 3187 calls) cegterg:upda : 2.58s CPU 2.79s WALL ( 3187 calls) cegterg:last : 1.16s CPU 1.14s WALL ( 882 calls) cdiaghg:chol : 1.48s CPU 1.55s WALL ( 3997 calls) cdiaghg:inve : 0.61s CPU 0.56s WALL ( 3997 calls) cdiaghg:para : 2.11s CPU 2.11s WALL ( 7994 calls) Called by h_psi: h_psi:vloc : 80.64s CPU 81.85s WALL ( 4027 calls) h_psi:vnl : 7.28s CPU 7.28s WALL ( 4027 calls) add_vuspsi : 3.23s CPU 3.15s WALL ( 4027 calls) General routines calbec : 5.32s CPU 5.44s WALL ( 4837 calls) fft : 0.47s CPU 0.45s WALL ( 852 calls) ffts : 0.08s CPU 0.09s WALL ( 220 calls) fftw : 91.73s CPU 93.22s WALL ( 491816 calls) interpolate : 0.22s CPU 0.20s WALL ( 220 calls) Parallel routines fft_scatter : 62.30s CPU 63.54s WALL ( 492888 calls) PWSCF : 2m49.87s CPU 2m55.03s WALL This run was terminated on: 4:28:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=