Program PWSCF v.5.4.0 starts on 21Mar2017 at 14:30:44 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 54 36 10 2076 1133 164 Max 55 37 11 2081 1151 168 Sum 3919 2647 733 149619 82301 11953 bravais-lattice index = 14 lattice parameter (alat) = 14.4243 a.u. unit-cell volume = 1952.0890 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 14.424278 celldm(2)= 1.000000 celldm(3)= 0.751081 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 0.751081 ) 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 1.331415 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 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 0.2662829), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5325658), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2662829), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5325658), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2662829), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5325658), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2662829), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5325658), wk = 0.1500000 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 = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 149619 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 82301 G-vectors FFT dimensions: ( 64, 64, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 288, 108) NL pseudopotentials 0.90 Mb ( 144, 408) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2078) G-vector shells 0.01 Mb ( 1002) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 288, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.34 Mb ( 408, 2, 108) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 89.96992, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 7.5 total cpu time spent up to now is 31.1 secs total energy = -535.57984007 Ry Harris-Foulkes estimate = -535.77344194 Ry estimated scf accuracy < 0.40955293 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 8.5 total cpu time spent up to now is 46.3 secs total energy = -535.64470010 Ry Harris-Foulkes estimate = -535.75525050 Ry estimated scf accuracy < 0.19976004 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 5.2 total cpu time spent up to now is 56.3 secs total energy = -535.69723506 Ry Harris-Foulkes estimate = -535.70263227 Ry estimated scf accuracy < 0.01440992 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.60E-05, avg # of iterations = 11.2 total cpu time spent up to now is 75.7 secs total energy = -535.70161315 Ry Harris-Foulkes estimate = -535.70410366 Ry estimated scf accuracy < 0.00572203 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 4.7 total cpu time spent up to now is 84.7 secs total energy = -535.70259014 Ry Harris-Foulkes estimate = -535.70275816 Ry estimated scf accuracy < 0.00038668 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-07, avg # of iterations = 7.8 total cpu time spent up to now is 99.1 secs total energy = -535.70278217 Ry Harris-Foulkes estimate = -535.70279855 Ry estimated scf accuracy < 0.00004491 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 4.3 total cpu time spent up to now is 109.7 secs total energy = -535.70279215 Ry Harris-Foulkes estimate = -535.70279454 Ry estimated scf accuracy < 0.00000472 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-09, avg # of iterations = 4.1 total cpu time spent up to now is 120.7 secs total energy = -535.70279409 Ry Harris-Foulkes estimate = -535.70279424 Ry estimated scf accuracy < 0.00000038 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-10, avg # of iterations = 4.2 total cpu time spent up to now is 129.9 secs total energy = -535.70279421 Ry Harris-Foulkes estimate = -535.70279421 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-11, avg # of iterations = 4.4 total cpu time spent up to now is 142.0 secs total energy = -535.70279423 Ry Harris-Foulkes estimate = -535.70279424 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 4.0 total cpu time spent up to now is 150.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10295 PWs) bands (ev): -33.5618 -33.5618 -33.5586 -33.5586 -33.5586 -33.5586 -33.2704 -33.2704 -33.2672 -33.2672 -33.2672 -33.2672 -14.8669 -14.8669 -14.8552 -14.8552 -14.8453 -14.8453 -14.6226 -14.6226 -14.5917 -14.5917 -14.5745 -14.5745 -14.4977 -14.4977 -14.4962 -14.4962 -14.4696 -14.4696 -14.4644 -14.4644 -14.4629 -14.4629 -14.4564 -14.4564 -14.2534 -14.2534 -14.2375 -14.2375 -14.2021 -14.2021 -14.1948 -14.1948 -14.1909 -14.1909 -14.1746 -14.1746 -4.4142 -4.4142 -3.9857 -3.9857 -3.8583 -3.8583 -0.5878 -0.5878 -0.5683 -0.5683 -0.5662 -0.5662 2.6091 2.6091 2.9200 2.9200 3.1823 3.1823 3.7130 3.7130 3.7260 3.7260 3.7432 3.7432 3.7538 3.7538 4.6810 4.6810 4.7121 4.7121 5.9467 5.9467 5.9702 5.9702 6.0056 6.0056 6.0289 6.0289 7.2239 7.2239 7.2584 7.2584 8.4544 8.4544 8.7359 8.7359 8.7402 8.7402 8.9116 8.9116 8.9177 8.9177 9.6871 9.6872 9.6934 9.6935 9.9386 9.9397 9.9438 10.0150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2663 ( 10295 PWs) bands (ev): -33.5617 -33.5617 -33.5586 -33.5586 -33.5586 -33.5586 -33.2705 -33.2705 -33.2672 -33.2672 -33.2672 -33.2672 -14.8665 -14.8665 -14.8570 -14.8569 -14.8432 -14.8432 -14.6197 -14.6197 -14.6004 -14.5999 -14.5739 -14.5739 -14.5065 -14.5065 -14.4922 -14.4922 -14.4689 -14.4681 -14.4675 -14.4675 -14.4615 -14.4615 -14.4489 -14.4485 -14.2555 -14.2555 -14.2326 -14.2326 -14.2026 -14.2023 -14.1926 -14.1926 -14.1895 -14.1892 -14.1807 -14.1807 -4.3161 -4.3161 -3.9511 -3.9511 -3.8103 -3.8103 -0.9779 -0.9779 -0.8627 -0.8627 -0.8183 -0.8183 3.3034 3.3034 3.4961 3.4961 3.7182 3.7182 3.8018 3.8018 3.8160 3.8175 3.8439 3.8439 3.8545 3.8566 4.6653 4.6653 4.6947 4.6952 5.7287 5.7287 5.7469 5.7505 5.9010 5.9010 5.9198 5.9229 6.8390 6.8390 6.8678 6.8680 8.6473 8.6473 9.0187 9.0187 9.0247 9.0261 9.1695 9.1695 9.1778 9.1787 9.4503 9.4503 9.9098 9.9098 10.0251 10.0255 10.0590 10.0622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5326 ( 10284 PWs) bands (ev): -33.5615 -33.5615 -33.5586 -33.5586 -33.5586 -33.5586 -33.2707 -33.2707 -33.2672 -33.2672 -33.2672 -33.2672 -14.8658 -14.8658 -14.8597 -14.8597 -14.8399 -14.8399 -14.6150 -14.6150 -14.6121 -14.6118 -14.5733 -14.5733 -14.5104 -14.5104 -14.4963 -14.4963 -14.4720 -14.4720 -14.4675 -14.4672 -14.4587 -14.4587 -14.4373 -14.4372 -14.2585 -14.2585 -14.2255 -14.2255 -14.2033 -14.2031 -14.1907 -14.1907 -14.1890 -14.1890 -14.1868 -14.1866 -4.0977 -4.0977 -3.9262 -3.9262 -3.7235 -3.7235 -1.4877 -1.4877 -1.2681 -1.2681 -1.1721 -1.1721 3.9962 3.9962 4.0143 4.0156 4.0656 4.0656 4.0815 4.0841 4.5439 4.5439 4.5684 4.5684 4.5893 4.5909 4.6601 4.6601 4.7516 4.7516 5.3377 5.3377 5.3509 5.3533 5.8487 5.8487 5.8672 5.8693 6.3039 6.3039 6.3274 6.3280 7.9022 7.9022 8.2148 8.2148 8.4253 8.4253 9.3631 9.3631 9.5921 9.5921 9.6017 9.6024 9.6337 9.6337 9.6449 9.6450 10.1996 10.1996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 10313 PWs) bands (ev): -33.5613 -33.5613 -33.5590 -33.5590 -33.5587 -33.5587 -33.2701 -33.2701 -33.2675 -33.2675 -33.2673 -33.2673 -14.8644 -14.8636 -14.8561 -14.8549 -14.8475 -14.8471 -14.6169 -14.6156 -14.5952 -14.5924 -14.5796 -14.5783 -14.4966 -14.4957 -14.4946 -14.4930 -14.4758 -14.4742 -14.4639 -14.4629 -14.4619 -14.4616 -14.4580 -14.4575 -14.2501 -14.2482 -14.2388 -14.2359 -14.2098 -14.2089 -14.1918 -14.1914 -14.1890 -14.1887 -14.1780 -14.1775 -4.3403 -4.3402 -4.0168 -4.0165 -3.8996 -3.8994 -0.5848 -0.5848 -0.5706 -0.5706 -0.5687 -0.5687 2.6517 2.6519 2.8501 2.8505 3.0675 3.0689 3.2836 3.2843 3.4785 3.4802 4.2149 4.2178 4.3564 4.3630 4.4454 4.4497 4.7318 4.7326 5.9398 5.9445 6.0238 6.0324 6.1427 6.1458 6.1703 6.1710 6.9187 6.9213 6.9870 6.9896 8.1315 8.1318 8.2538 8.2542 8.8257 8.8259 9.0427 9.0433 9.5813 9.5841 9.6834 9.6866 9.9505 9.9506 10.2521 10.2522 10.3654 10.3655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2663 ( 10291 PWs) bands (ev): -33.5612 -33.5612 -33.5589 -33.5589 -33.5587 -33.5587 -33.2702 -33.2702 -33.2675 -33.2675 -33.2673 -33.2673 -14.8644 -14.8633 -14.8574 -14.8560 -14.8462 -14.8456 -14.6173 -14.6145 -14.6002 -14.5984 -14.5812 -14.5786 -14.5051 -14.5028 -14.4906 -14.4894 -14.4753 -14.4727 -14.4650 -14.4639 -14.4606 -14.4604 -14.4512 -14.4510 -14.2509 -14.2493 -14.2351 -14.2322 -14.2099 -14.2090 -14.1913 -14.1900 -14.1878 -14.1870 -14.1825 -14.1817 -4.2528 -4.2527 -3.9730 -3.9728 -3.8479 -3.8477 -0.9592 -0.9592 -0.8715 -0.8714 -0.8399 -0.8397 3.2748 3.2755 3.3691 3.3697 3.4532 3.4543 3.5555 3.5586 3.7363 3.7390 4.2863 4.2909 4.3720 4.3784 4.4943 4.4958 4.7089 4.7097 5.7195 5.7231 5.7881 5.7938 6.0424 6.0480 6.0521 6.0589 6.5646 6.5664 6.7100 6.7113 8.3719 8.3721 8.5660 8.5661 9.0644 9.0657 9.1402 9.1407 9.5840 9.5858 9.8438 9.8469 9.9246 9.9269 9.9965 10.0000 10.1315 10.1337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5326 ( 10286 PWs) bands (ev): -33.5610 -33.5610 -33.5589 -33.5589 -33.5587 -33.5587 -33.2703 -33.2703 -33.2675 -33.2675 -33.2673 -33.2673 -14.8641 -14.8628 -14.8597 -14.8581 -14.8439 -14.8435 -14.6164 -14.6128 -14.6099 -14.6083 -14.5820 -14.5804 -14.5066 -14.5047 -14.4948 -14.4930 -14.4740 -14.4725 -14.4675 -14.4662 -14.4579 -14.4561 -14.4412 -14.4407 -14.2522 -14.2510 -14.2291 -14.2265 -14.2096 -14.2084 -14.1903 -14.1898 -14.1888 -14.1875 -14.1864 -14.1857 -4.0707 -4.0706 -3.9133 -3.9133 -3.7537 -3.7536 -1.4556 -1.4555 -1.2827 -1.2827 -1.2173 -1.2172 3.7551 3.7579 3.8523 3.8554 4.2014 4.2025 4.2261 4.2272 4.4857 4.4884 4.6116 4.6166 4.6758 4.6865 4.7010 4.7044 4.7601 4.7613 5.4211 5.4255 5.5039 5.5075 5.8553 5.8579 5.9323 5.9339 6.0762 6.0779 6.2904 6.2912 7.9586 7.9591 8.1710 8.1712 8.3079 8.3081 9.2260 9.2266 9.3143 9.3150 9.7606 9.7615 9.9260 9.9284 9.9941 9.9950 10.0788 10.0816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 10274 PWs) bands (ev): -33.5604 -33.5604 -33.5597 -33.5597 -33.5588 -33.5588 -33.2696 -33.2696 -33.2678 -33.2678 -33.2674 -33.2674 -14.8598 -14.8598 -14.8555 -14.8555 -14.8507 -14.8507 -14.6054 -14.6054 -14.5982 -14.5982 -14.5855 -14.5855 -14.4944 -14.4944 -14.4886 -14.4886 -14.4827 -14.4827 -14.4627 -14.4627 -14.4605 -14.4605 -14.4593 -14.4593 -14.2444 -14.2444 -14.2328 -14.2328 -14.2218 -14.2218 -14.1878 -14.1878 -14.1846 -14.1846 -14.1829 -14.1829 -4.2214 -4.2214 -4.0858 -4.0858 -3.9476 -3.9476 -0.5776 -0.5776 -0.5775 -0.5775 -0.5709 -0.5709 2.7273 2.7273 2.7472 2.7472 2.9337 2.9337 3.1486 3.1486 3.7372 3.7372 3.7978 3.7978 4.5632 4.5632 4.6939 4.6939 4.8527 4.8527 5.9432 5.9432 6.2585 6.2585 6.3402 6.3402 6.3510 6.3510 6.5431 6.5431 6.5735 6.5735 7.8194 7.8194 8.2283 8.2283 8.3365 8.3365 9.7344 9.7344 9.8061 9.8061 10.0884 10.0884 10.4459 10.4459 10.6203 10.6203 10.7165 10.7165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2663 ( 10268 PWs) bands (ev): -33.5604 -33.5604 -33.5597 -33.5597 -33.5588 -33.5588 -33.2696 -33.2696 -33.2679 -33.2679 -33.2674 -33.2674 -14.8617 -14.8590 -14.8553 -14.8549 -14.8511 -14.8505 -14.6157 -14.6008 -14.6005 -14.5975 -14.5904 -14.5880 -14.5039 -14.4934 -14.4890 -14.4876 -14.4837 -14.4789 -14.4616 -14.4616 -14.4572 -14.4567 -14.4563 -14.4560 -14.2428 -14.2427 -14.2336 -14.2321 -14.2205 -14.2201 -14.1882 -14.1875 -14.1862 -14.1857 -14.1838 -14.1833 -4.1592 -4.1591 -4.0151 -4.0149 -3.8955 -3.8953 -0.9264 -0.9260 -0.8873 -0.8872 -0.8692 -0.8688 3.1986 3.1991 3.2997 3.3000 3.3328 3.3332 3.5647 3.5658 3.9278 3.9291 3.9675 3.9686 4.5153 4.5155 4.7328 4.7329 4.8013 4.8019 5.7175 5.7178 6.0186 6.0205 6.1439 6.1458 6.2205 6.2213 6.3443 6.3454 6.4268 6.4285 7.9976 7.9976 8.5847 8.5864 8.6384 8.6410 9.4067 9.4093 9.4272 9.4299 10.1349 10.1421 10.2010 10.2127 10.3164 10.3169 10.4868 10.4934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5326 ( 10286 PWs) bands (ev): -33.5603 -33.5603 -33.5596 -33.5596 -33.5588 -33.5588 -33.2697 -33.2697 -33.2680 -33.2680 -33.2674 -33.2674 -14.8622 -14.8605 -14.8544 -14.8540 -14.8514 -14.8509 -14.6179 -14.6087 -14.6004 -14.5998 -14.5963 -14.5958 -14.5024 -14.4940 -14.4926 -14.4885 -14.4840 -14.4809 -14.4611 -14.4610 -14.4527 -14.4524 -14.4489 -14.4482 -14.2402 -14.2399 -14.2332 -14.2322 -14.2172 -14.2169 -14.1896 -14.1890 -14.1882 -14.1864 -14.1862 -14.1846 -4.0443 -4.0443 -3.8821 -3.8820 -3.8015 -3.8013 -1.3991 -1.3989 -1.3010 -1.3009 -1.2840 -1.2838 3.6385 3.6387 3.9981 3.9981 4.0111 4.0111 4.1930 4.1933 4.5671 4.5691 4.5731 4.5734 4.7075 4.7105 4.7168 4.7178 4.8410 4.8419 5.4316 5.4323 5.6046 5.6073 5.9304 5.9308 6.0372 6.0385 6.0774 6.0779 6.2387 6.2404 7.9856 7.9858 8.0638 8.0647 8.1890 8.1890 9.0977 9.0979 9.4135 9.4141 9.4924 9.4930 9.7267 9.7282 10.1497 10.1523 10.2466 10.2480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 10290 PWs) bands (ev): -33.5605 -33.5605 -33.5595 -33.5595 -33.5589 -33.5589 -33.2696 -33.2696 -33.2677 -33.2677 -33.2675 -33.2675 -14.8597 -14.8597 -14.8554 -14.8554 -14.8509 -14.8509 -14.6061 -14.6061 -14.5964 -14.5964 -14.5866 -14.5866 -14.4935 -14.4935 -14.4902 -14.4902 -14.4823 -14.4823 -14.4622 -14.4622 -14.4608 -14.4608 -14.4595 -14.4595 -14.2421 -14.2421 -14.2361 -14.2361 -14.2210 -14.2210 -14.1878 -14.1878 -14.1857 -14.1857 -14.1817 -14.1817 -4.2349 -4.2349 -4.0495 -4.0495 -3.9704 -3.9704 -0.5798 -0.5798 -0.5735 -0.5735 -0.5727 -0.5727 2.7046 2.7046 2.7710 2.7710 2.8909 2.8909 3.4062 3.4062 3.4089 3.4089 3.8574 3.8574 4.6509 4.6509 4.6930 4.6930 4.8271 4.8271 6.0736 6.0736 6.0776 6.0776 6.3061 6.3061 6.3452 6.3452 6.5336 6.5336 6.6835 6.6835 7.9604 7.9604 8.0573 8.0573 8.3323 8.3323 9.6761 9.6761 9.9022 9.9022 9.9212 9.9212 10.3681 10.3681 10.5744 10.5744 10.8945 10.8946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2663 ( 10266 PWs) bands (ev): -33.5604 -33.5604 -33.5595 -33.5595 -33.5589 -33.5589 -33.2696 -33.2696 -33.2677 -33.2677 -33.2676 -33.2676 -14.8602 -14.8595 -14.8562 -14.8554 -14.8512 -14.8500 -14.6111 -14.6092 -14.5977 -14.5970 -14.5921 -14.5859 -14.5013 -14.4979 -14.4882 -14.4864 -14.4847 -14.4781 -14.4610 -14.4605 -14.4591 -14.4588 -14.4549 -14.4548 -14.2418 -14.2417 -14.2346 -14.2341 -14.2203 -14.2200 -14.1886 -14.1874 -14.1857 -14.1848 -14.1843 -14.1833 -4.1682 -4.1682 -3.9901 -3.9899 -3.9115 -3.9114 -0.9274 -0.9273 -0.8815 -0.8814 -0.8740 -0.8737 3.2066 3.2068 3.3151 3.3156 3.3395 3.3395 3.6521 3.6521 3.7107 3.7115 4.0163 4.0167 4.6064 4.6107 4.6592 4.6632 4.8348 4.8354 5.7735 5.7780 5.8994 5.9047 6.1537 6.1538 6.2600 6.2602 6.2816 6.2829 6.5276 6.5276 8.2008 8.2009 8.2675 8.2677 8.5666 8.5668 9.6209 9.6227 9.7975 9.8000 9.8758 9.8802 10.1301 10.1326 10.1560 10.1593 10.2932 10.2967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5326 ( 10295 PWs) bands (ev): -33.5603 -33.5603 -33.5594 -33.5594 -33.5589 -33.5589 -33.2697 -33.2697 -33.2678 -33.2678 -33.2676 -33.2676 -14.8600 -14.8594 -14.8573 -14.8567 -14.8503 -14.8495 -14.6121 -14.6110 -14.6049 -14.6038 -14.5959 -14.5913 -14.5007 -14.4970 -14.4921 -14.4890 -14.4839 -14.4798 -14.4599 -14.4596 -14.4550 -14.4548 -14.4475 -14.4475 -14.2411 -14.2411 -14.2313 -14.2309 -14.2181 -14.2178 -14.1887 -14.1881 -14.1880 -14.1870 -14.1863 -14.1852 -4.0456 -4.0456 -3.8794 -3.8793 -3.8027 -3.8026 -1.3974 -1.3973 -1.2982 -1.2981 -1.2888 -1.2886 3.7542 3.7556 3.8039 3.8058 4.0520 4.0523 4.2990 4.3034 4.4272 4.4331 4.5788 4.5818 4.7179 4.7191 4.7238 4.7248 4.8786 4.8788 5.3103 5.3117 5.7614 5.7670 5.9096 5.9124 6.0089 6.0098 6.0562 6.0578 6.3142 6.3143 8.0019 8.0026 8.1065 8.1065 8.1225 8.1229 9.1909 9.1914 9.2440 9.2447 9.5197 9.5197 9.8129 9.8135 9.8858 9.8868 10.0584 10.0588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5313 ev ! total energy = -535.70279424 Ry Harris-Foulkes estimate = -535.70279424 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.62151428 Ry hartree contribution = 114.24870723 Ry xc contribution = -99.45233458 Ry ewald contribution = -372.87765261 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CaP.save init_run : 8.26s CPU 4.54s WALL ( 1 calls) electrons : 200.57s CPU 143.25s WALL ( 1 calls) Called by init_run: wfcinit : 6.76s CPU 3.68s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 165.22s CPU 124.56s WALL ( 12 calls) sum_band : 27.90s CPU 14.73s WALL ( 12 calls) v_of_rho : 0.28s CPU 0.15s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.26s CPU 0.14s WALL ( 12 calls) newd : 7.13s CPU 3.75s WALL ( 12 calls) mix_rho : 0.36s CPU 0.20s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.15s WALL ( 300 calls) cegterg : 160.17s CPU 121.94s WALL ( 144 calls) Called by sum_band: sum_band:bec : 6.68s CPU 3.40s WALL ( 144 calls) addusdens : 1.40s CPU 0.90s WALL ( 12 calls) Called by *egterg: h_psi : 95.90s CPU 62.46s WALL ( 1043 calls) s_psi : 8.66s CPU 5.86s WALL ( 1043 calls) g_psi : 0.11s CPU 0.06s WALL ( 887 calls) cdiaghg : 49.24s CPU 46.79s WALL ( 1019 calls) cegterg:over : 4.30s CPU 4.14s WALL ( 887 calls) cegterg:upda : 3.62s CPU 2.89s WALL ( 887 calls) cegterg:last : 0.70s CPU 0.71s WALL ( 144 calls) cdiaghg:chol : 1.89s CPU 1.74s WALL ( 1019 calls) cdiaghg:inve : 1.34s CPU 1.33s WALL ( 1019 calls) cdiaghg:para : 3.29s CPU 3.18s WALL ( 2038 calls) Called by h_psi: h_psi:vloc : 78.64s CPU 50.92s WALL ( 1043 calls) h_psi:vnl : 17.13s CPU 11.46s WALL ( 1043 calls) add_vuspsi : 9.78s CPU 6.48s WALL ( 1043 calls) General routines calbec : 10.70s CPU 6.71s WALL ( 1187 calls) fft : 1.02s CPU 0.54s WALL ( 366 calls) ffts : 0.14s CPU 0.07s WALL ( 96 calls) fftw : 91.11s CPU 57.14s WALL ( 224624 calls) interpolate : 0.30s CPU 0.16s WALL ( 96 calls) Parallel routines fft_scatter : 76.36s CPU 48.77s WALL ( 225086 calls) PWSCF : 3m35.45s CPU 2m35.96s WALL This run was terminated on: 14:33:20 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=