Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:34:58 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 164 110 31 4020 2202 333 Max 165 111 32 4022 2213 335 Sum 5923 3985 1135 144763 79471 12011 bravais-lattice index = 14 lattice parameter (alat) = 17.6975 a.u. unit-cell volume = 1889.5841 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 17.697473 celldm(2)= 1.000000 celldm(3)= 0.393642 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 0.393642 ) 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 2.540377 ) PseudoPot. # 1 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. # 2 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. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) Cl 7.00 35.45300 Cl( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( -1 -1 0 ) ( 1 0 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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 1 0 ) ( -1 -1 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 ) double point group C_3h (-6) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 0.87 -0.87 0.87 -0.87 G_8 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 0.87 -0.87 0.87 -0.87 G_9 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 -0.87 0.87 -0.87 0.87 G_10 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 -0.87 0.87 -0.87 0.87 G_11 1.00 -1.00 -1.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 G_12 1.00 -1.00 -1.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 imaginary part E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 0.00 0.00 0.87 -0.87 -0.87 0.87 1.00 -1.00 -0.50 0.50 0.50 -0.50 G_8 0.00 0.00 -0.87 0.87 0.87 -0.87 -1.00 1.00 0.50 -0.50 -0.50 0.50 G_9 0.00 0.00 0.87 -0.87 -0.87 0.87 -1.00 1.00 0.50 -0.50 -0.50 0.50 G_10 0.00 0.00 -0.87 0.87 0.87 -0.87 1.00 -1.00 -0.50 0.50 0.50 -0.50 G_11 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 G_12 0.00 0.00 0.00 0.00 0.00 0.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] 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 S3 6 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -6 inv. 60 deg rotation - cryst. axis [0,0,-1] E S3^5 5 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -5 inv. 60 deg rotation - cryst. axis [0,0,1] E 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 = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3629110), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.7258220), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.0887330), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.3629110), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.7258220), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.0887330), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.3629110), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.7258220), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.0887330), wk = 0.0634921 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1904762 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1904762 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1904762 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0634921 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0634921 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0634921 Dense grid: 144763 G-vectors FFT dimensions: ( 96, 96, 40) Smooth grid: 79471 G-vectors FFT dimensions: ( 80, 80, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 562, 116) NL pseudopotentials 1.41 Mb ( 281, 330) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4022) G-vector shells 0.01 Mb ( 1820) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.98 Mb ( 562, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.17 Mb ( 330, 2, 116) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 95.96589, renormalised to 96.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.2 total cpu time spent up to now is 21.1 secs total energy = -609.66082432 Ry Harris-Foulkes estimate = -610.16003097 Ry estimated scf accuracy < 0.99470114 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.9 total cpu time spent up to now is 30.5 secs total energy = -609.98042734 Ry Harris-Foulkes estimate = -610.02895709 Ry estimated scf accuracy < 0.07808319 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-05, avg # of iterations = 8.9 total cpu time spent up to now is 45.4 secs total energy = -610.01293782 Ry Harris-Foulkes estimate = -610.02103610 Ry estimated scf accuracy < 0.01505457 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.57E-05, avg # of iterations = 8.8 total cpu time spent up to now is 58.7 secs total energy = -610.01789682 Ry Harris-Foulkes estimate = -610.01886229 Ry estimated scf accuracy < 0.00313127 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.26E-06, avg # of iterations = 9.8 total cpu time spent up to now is 70.9 secs total energy = -610.01850620 Ry Harris-Foulkes estimate = -610.01856402 Ry estimated scf accuracy < 0.00019529 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.03E-07, avg # of iterations = 6.4 total cpu time spent up to now is 82.0 secs total energy = -610.01857486 Ry Harris-Foulkes estimate = -610.01857262 Ry estimated scf accuracy < 0.00001884 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 4.2 total cpu time spent up to now is 91.1 secs total energy = -610.01858059 Ry Harris-Foulkes estimate = -610.01858145 Ry estimated scf accuracy < 0.00000197 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 4.1 total cpu time spent up to now is 100.4 secs total energy = -610.01858111 Ry Harris-Foulkes estimate = -610.01858126 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 109.3 secs total energy = -610.01858120 Ry Harris-Foulkes estimate = -610.01858121 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-11, avg # of iterations = 4.2 total cpu time spent up to now is 119.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10017 PWs) bands (ev): -34.4188 -34.4188 -34.2131 -34.2131 -34.2090 -34.2090 -34.2090 -34.2090 -34.1411 -34.1411 -34.1385 -34.1385 -34.1385 -34.1385 -15.6909 -15.6909 -15.5030 -15.5030 -15.4963 -15.4963 -15.4810 -15.4810 -15.4520 -15.4520 -15.4435 -15.4435 -15.3875 -15.3875 -15.2921 -15.2921 -15.2831 -15.2831 -15.1436 -15.1436 -15.1330 -15.1330 -15.1262 -15.1262 -15.1023 -15.1023 -15.0706 -15.0706 -15.0561 -15.0561 -15.0531 -15.0531 -15.0295 -15.0295 -15.0011 -15.0011 -14.9856 -14.9856 -14.9804 -14.9804 -14.9726 -14.9726 -10.2253 -10.2253 -10.1254 -10.1254 0.4292 0.4292 0.5145 0.5145 0.5507 0.5507 0.8425 0.8425 0.8874 0.8874 1.9215 1.9215 2.0771 2.0771 2.2993 2.2993 2.3174 2.3174 2.9489 2.9489 3.2534 3.2534 3.2870 3.2870 3.9487 3.9487 4.1205 4.1205 4.1277 4.1277 4.2880 4.2880 4.7055 4.7055 4.7135 4.7135 8.4416 8.4416 8.7929 8.7929 8.9805 8.9805 8.9812 8.9812 9.0112 9.0112 9.5469 9.5470 9.5573 9.5573 10.0176 10.0178 10.0250 10.0253 10.1279 10.1291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3629 ( 9939 PWs) bands (ev): -34.4168 -34.4168 -34.2108 -34.2108 -34.2069 -34.2069 -34.2069 -34.2069 -34.1392 -34.1392 -34.1364 -34.1364 -34.1364 -34.1364 -15.6950 -15.6950 -15.5043 -15.5043 -15.5022 -15.4921 -15.4832 -15.4832 -15.4510 -15.4507 -15.4507 -15.4456 -15.3990 -15.3990 -15.2984 -15.2984 -15.2958 -15.2899 -15.1471 -15.1471 -15.1274 -15.1274 -15.1273 -15.1239 -15.1065 -15.1065 -15.0860 -15.0860 -15.0787 -15.0710 -15.0602 -15.0602 -15.0363 -15.0363 -15.0208 -15.0147 -15.0025 -15.0025 -14.9944 -14.9944 -14.9884 -14.9862 -10.1964 -10.1964 -10.0966 -10.0966 0.5507 0.5507 0.6394 0.6394 0.6785 0.6798 0.9535 0.9535 1.0021 1.0032 1.6032 1.6032 1.7600 1.7600 2.3654 2.3654 2.3827 2.3836 3.1154 3.1154 3.2520 3.2520 3.2827 3.2832 3.9720 3.9720 4.0737 4.0737 4.0788 4.0814 4.2163 4.2163 4.5749 4.5749 4.5805 4.5817 8.6398 8.6398 8.9224 8.9227 8.9227 8.9251 9.1908 9.1908 9.3939 9.3939 9.3968 9.3984 9.4650 9.4650 9.5373 9.5378 9.5378 9.5392 9.6830 9.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7258 ( 9963 PWs) bands (ev): -34.4124 -34.4124 -34.2056 -34.2056 -34.2022 -34.2022 -34.2022 -34.2022 -34.1349 -34.1349 -34.1317 -34.1317 -34.1317 -34.1317 -15.7083 -15.7083 -15.5130 -15.5130 -15.5123 -15.4988 -15.4939 -15.4939 -15.4656 -15.4585 -15.4538 -15.4538 -15.4296 -15.4296 -15.3295 -15.3295 -15.2993 -15.2897 -15.1623 -15.1623 -15.1445 -15.1445 -15.1269 -15.1269 -15.1218 -15.1181 -15.1044 -15.1023 -15.1020 -15.1020 -15.0713 -15.0713 -15.0544 -15.0524 -15.0524 -15.0523 -15.0286 -15.0286 -15.0197 -15.0197 -14.9985 -14.9970 -10.1321 -10.1321 -10.0312 -10.0312 0.5678 0.5678 0.9136 0.9136 0.9871 0.9871 0.9930 0.9949 1.1968 1.1968 1.2541 1.2557 1.6465 1.6465 2.5887 2.5887 2.5986 2.5998 3.2572 3.2572 3.2771 3.2782 3.4287 3.4287 3.8442 3.8442 3.9013 3.9013 3.9046 3.9081 3.9870 3.9870 4.2123 4.2123 4.2138 4.2153 8.6042 8.6046 8.6046 8.6079 8.9751 8.9751 9.0500 9.0500 9.0555 9.0555 9.0619 9.0622 9.6057 9.6070 9.6122 9.6122 9.9593 9.9593 10.1391 10.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0887 ( 9891 PWs) bands (ev): -34.4088 -34.4088 -34.2014 -34.2014 -34.1984 -34.1984 -34.1984 -34.1984 -34.1315 -34.1315 -34.1279 -34.1279 -34.1279 -34.1279 -15.7232 -15.7232 -15.5257 -15.5257 -15.5229 -15.5174 -15.5092 -15.5092 -15.4772 -15.4745 -15.4630 -15.4630 -15.4588 -15.4588 -15.3509 -15.3509 -15.2970 -15.2918 -15.1781 -15.1781 -15.1661 -15.1661 -15.1464 -15.1421 -15.1416 -15.1416 -15.1034 -15.1028 -15.1028 -15.0969 -15.0844 -15.0844 -15.0697 -15.0697 -15.0672 -15.0625 -15.0279 -15.0279 -15.0246 -15.0246 -15.0094 -15.0083 -10.0809 -10.0809 -9.9777 -9.9777 0.3204 0.3204 0.4800 0.4800 1.2413 1.2413 1.3012 1.3032 1.3571 1.3571 1.4211 1.4229 2.2923 2.2923 2.9795 2.9795 2.9810 2.9815 3.1470 3.1470 3.2885 3.2885 3.2897 3.2908 3.6080 3.6080 3.6150 3.6173 3.7151 3.7151 3.7796 3.7796 3.7809 3.7814 3.8956 3.8956 8.6268 8.6268 8.6282 8.6324 8.7476 8.7476 8.8921 8.8921 8.8982 8.9012 9.0794 9.0794 9.6182 9.6194 9.6225 9.6225 9.7987 9.8003 9.8016 9.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 9997 PWs) bands (ev): -34.4188 -34.4188 -34.2128 -34.2128 -34.2093 -34.2093 -34.2091 -34.2091 -34.1420 -34.1420 -34.1383 -34.1383 -34.1378 -34.1378 -15.6921 -15.6921 -15.5129 -15.5127 -15.4955 -15.4936 -15.4826 -15.4796 -15.4449 -15.4432 -15.4301 -15.4292 -15.3964 -15.3962 -15.2955 -15.2952 -15.2848 -15.2846 -15.1480 -15.1477 -15.1350 -15.1344 -15.1242 -15.1214 -15.0916 -15.0850 -15.0737 -15.0708 -15.0569 -15.0550 -15.0527 -15.0503 -15.0295 -15.0273 -15.0100 -15.0090 -14.9860 -14.9859 -14.9812 -14.9800 -14.9751 -14.9746 -10.2235 -10.2235 -10.1264 -10.1264 0.1675 0.1682 0.3775 0.3799 0.6203 0.6230 1.0562 1.0573 1.4163 1.4169 1.8237 1.8256 1.9240 1.9245 2.0797 2.0798 2.3953 2.3966 2.7492 2.7506 3.2412 3.2427 3.5499 3.5537 3.5870 3.5897 4.1288 4.1293 4.2914 4.2929 4.4603 4.4606 4.6740 4.6767 4.7144 4.7165 8.4798 8.4799 8.6799 8.6799 8.8615 8.8617 9.0500 9.0512 9.2203 9.2208 9.3636 9.3664 9.4823 9.4835 9.7467 9.7468 9.8543 9.8547 9.8607 9.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3629 ( 9976 PWs) bands (ev): -34.4168 -34.4168 -34.2106 -34.2106 -34.2071 -34.2071 -34.2070 -34.2070 -34.1400 -34.1400 -34.1362 -34.1362 -34.1358 -34.1358 -15.6959 -15.6958 -15.5138 -15.5082 -15.4969 -15.4939 -15.4864 -15.4819 -15.4496 -15.4463 -15.4364 -15.4325 -15.4071 -15.4056 -15.3009 -15.3003 -15.2981 -15.2923 -15.1488 -15.1467 -15.1354 -15.1297 -15.1227 -15.1160 -15.1026 -15.0949 -15.0855 -15.0849 -15.0806 -15.0712 -15.0652 -15.0569 -15.0402 -15.0343 -15.0173 -15.0144 -15.0063 -15.0045 -14.9979 -14.9950 -14.9900 -14.9889 -10.1952 -10.1952 -10.0973 -10.0973 0.3409 0.3419 0.5253 0.5282 0.7246 0.7286 1.1307 1.1319 1.3869 1.3995 1.6004 1.6052 1.7139 1.7257 2.0558 2.0619 2.4633 2.4649 2.8527 2.8542 3.2678 3.2690 3.5724 3.5751 3.6364 3.6382 4.0833 4.0840 4.2352 4.2367 4.3670 4.3693 4.5531 4.5559 4.5970 4.5995 8.6302 8.6310 8.8367 8.8374 8.9265 8.9287 9.0116 9.0129 9.1710 9.1736 9.3119 9.3138 9.4099 9.4117 9.6235 9.6257 9.7659 9.7680 9.7992 9.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.7258 ( 9960 PWs) bands (ev): -34.4124 -34.4124 -34.2055 -34.2055 -34.2023 -34.2023 -34.2023 -34.2023 -34.1354 -34.1354 -34.1316 -34.1316 -34.1313 -34.1313 -15.7086 -15.7085 -15.5162 -15.5107 -15.5070 -15.5006 -15.4988 -15.4941 -15.4630 -15.4577 -15.4513 -15.4464 -15.4344 -15.4325 -15.3306 -15.3298 -15.3027 -15.2920 -15.1604 -15.1588 -15.1403 -15.1387 -15.1291 -15.1274 -15.1247 -15.1200 -15.1102 -15.1026 -15.0989 -15.0933 -15.0829 -15.0733 -15.0617 -15.0554 -15.0462 -15.0438 -15.0297 -15.0238 -15.0177 -15.0149 -15.0040 -15.0019 -10.1318 -10.1318 -10.0314 -10.0314 0.6131 0.6175 0.7799 0.7922 0.8955 0.8983 1.0333 1.0465 1.2228 1.2265 1.3004 1.3024 1.8387 1.8417 2.3771 2.3790 2.6571 2.6586 3.0630 3.0642 3.3212 3.3219 3.5776 3.5790 3.7120 3.7123 3.9106 3.9119 3.9600 3.9621 4.0950 4.0981 4.2001 4.2025 4.2488 4.2514 8.5401 8.5424 8.6697 8.6717 8.8269 8.8276 8.9697 8.9709 9.0867 9.0887 9.1727 9.1744 9.3147 9.3166 9.6153 9.6175 9.8066 9.8100 9.9970 9.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 1.0887 ( 9933 PWs) bands (ev): -34.4088 -34.4088 -34.2013 -34.2013 -34.1985 -34.1985 -34.1985 -34.1985 -34.1318 -34.1318 -34.1279 -34.1279 -34.1277 -34.1277 -15.7232 -15.7232 -15.5241 -15.5231 -15.5211 -15.5168 -15.5125 -15.5115 -15.4749 -15.4734 -15.4667 -15.4646 -15.4592 -15.4572 -15.3507 -15.3504 -15.3009 -15.2948 -15.1763 -15.1753 -15.1632 -15.1620 -15.1516 -15.1492 -15.1336 -15.1317 -15.1139 -15.1129 -15.1003 -15.0945 -15.0890 -15.0842 -15.0695 -15.0662 -15.0645 -15.0594 -15.0361 -15.0328 -15.0223 -15.0206 -15.0073 -15.0062 -10.0809 -10.0809 -9.9778 -9.9778 0.3326 0.3329 0.4717 0.4721 1.2369 1.2410 1.2765 1.2840 1.3668 1.3724 1.4123 1.4147 2.3559 2.3568 2.8502 2.8507 2.9731 2.9739 3.1271 3.1291 3.2503 3.2508 3.3307 3.3316 3.6134 3.6147 3.6794 3.6816 3.7263 3.7289 3.7861 3.7878 3.8287 3.8302 3.9154 3.9168 8.4451 8.4460 8.6277 8.6296 8.7637 8.7661 8.8937 8.8953 8.9881 8.9900 9.1342 9.1350 9.3209 9.3233 9.4131 9.4147 9.6066 9.6084 10.0186 10.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 9945 PWs) bands (ev): -34.4188 -34.4188 -34.2127 -34.2127 -34.2094 -34.2094 -34.2092 -34.2092 -34.1424 -34.1424 -34.1379 -34.1379 -34.1378 -34.1378 -15.6929 -15.6924 -15.5208 -15.5067 -15.5010 -15.4912 -15.4909 -15.4755 -15.4351 -15.4332 -15.4232 -15.4207 -15.4160 -15.3975 -15.2981 -15.2951 -15.2866 -15.2849 -15.1518 -15.1425 -15.1400 -15.1347 -15.1276 -15.1175 -15.0800 -15.0776 -15.0725 -15.0711 -15.0613 -15.0569 -15.0491 -15.0397 -15.0315 -15.0249 -15.0248 -15.0197 -14.9849 -14.9847 -14.9797 -14.9796 -14.9762 -14.9746 -10.2226 -10.2226 -10.1269 -10.1269 0.0588 0.0602 0.4696 0.5011 0.5195 0.5487 1.1641 1.1776 1.5002 1.5149 1.9082 1.9247 2.0071 2.0181 2.0576 2.0812 2.1395 2.1476 2.7792 2.7819 2.9728 2.9745 3.4195 3.4203 4.0309 4.0340 4.1096 4.1111 4.1695 4.1735 4.5296 4.5323 4.6794 4.6809 4.6924 4.6932 8.5601 8.5610 8.6202 8.6202 8.6462 8.6465 9.2106 9.2111 9.2902 9.2957 9.2990 9.3052 9.5645 9.5657 9.7493 9.7494 9.8190 9.8237 9.8700 9.8854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3629 ( 9972 PWs) bands (ev): -34.4168 -34.4168 -34.2104 -34.2104 -34.2072 -34.2072 -34.2071 -34.2071 -34.1403 -34.1403 -34.1359 -34.1359 -34.1358 -34.1358 -15.6966 -15.6960 -15.5184 -15.5026 -15.5016 -15.4942 -15.4920 -15.4794 -15.4422 -15.4389 -15.4313 -15.4246 -15.4235 -15.4062 -15.3017 -15.3004 -15.3001 -15.2938 -15.1500 -15.1439 -15.1383 -15.1311 -15.1246 -15.1127 -15.0941 -15.0914 -15.0894 -15.0849 -15.0775 -15.0742 -15.0612 -15.0555 -15.0350 -15.0347 -15.0312 -15.0175 -15.0054 -15.0029 -14.9995 -14.9923 -14.9913 -14.9895 -10.1946 -10.1946 -10.0977 -10.0977 0.2471 0.2488 0.5978 0.6318 0.6391 0.6698 1.2168 1.2297 1.5181 1.5278 1.5923 1.6167 1.6370 1.6580 2.1721 2.1884 2.2788 2.3011 2.8861 2.8893 3.0641 3.0659 3.4401 3.4409 4.0136 4.0163 4.0708 4.0722 4.1282 4.1315 4.4026 4.4045 4.5796 4.5807 4.5871 4.5872 8.6518 8.6525 8.7557 8.7559 8.7948 8.7949 9.1662 9.1667 9.1858 9.1864 9.2250 9.2255 9.3169 9.3173 9.6230 9.6257 9.7327 9.7355 9.8182 9.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7258 ( 9972 PWs) bands (ev): -34.4124 -34.4124 -34.2054 -34.2054 -34.2024 -34.2024 -34.2023 -34.2023 -34.1356 -34.1356 -34.1315 -34.1315 -34.1312 -34.1312 -15.7089 -15.7084 -15.5176 -15.5076 -15.5060 -15.5017 -15.5000 -15.4961 -15.4605 -15.4545 -15.4498 -15.4463 -15.4393 -15.4320 -15.3308 -15.3303 -15.3044 -15.2932 -15.1580 -15.1575 -15.1370 -15.1369 -15.1328 -15.1300 -15.1216 -15.1212 -15.1151 -15.0972 -15.0957 -15.0935 -15.0838 -15.0814 -15.0618 -15.0523 -15.0472 -15.0442 -15.0256 -15.0251 -15.0137 -15.0110 -15.0105 -15.0049 -10.1316 -10.1316 -10.0315 -10.0315 0.6866 0.6870 0.7285 0.7380 0.7702 0.7908 1.1357 1.1496 1.1726 1.1806 1.3361 1.3416 1.9003 1.9086 2.4073 2.4204 2.5161 2.5337 3.1311 3.1341 3.2629 3.2647 3.4487 3.4497 3.9084 3.9090 3.9196 3.9207 3.9557 3.9563 4.0476 4.0478 4.2314 4.2321 4.2537 4.2547 8.5916 8.5924 8.6731 8.6748 8.7423 8.7437 8.9927 8.9932 9.0015 9.0023 9.0234 9.0256 9.4384 9.4392 9.5993 9.6001 9.6811 9.6830 10.1350 10.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 1.0887 ( 9939 PWs) bands (ev): -34.4088 -34.4088 -34.2013 -34.2013 -34.1985 -34.1985 -34.1985 -34.1985 -34.1319 -34.1319 -34.1279 -34.1279 -34.1276 -34.1276 -15.7234 -15.7230 -15.5219 -15.5212 -15.5208 -15.5162 -15.5152 -15.5131 -15.4733 -15.4714 -15.4697 -15.4669 -15.4595 -15.4556 -15.3508 -15.3500 -15.3029 -15.2961 -15.1760 -15.1714 -15.1606 -15.1598 -15.1567 -15.1527 -15.1236 -15.1231 -15.1220 -15.1161 -15.1091 -15.0993 -15.0847 -15.0805 -15.0697 -15.0678 -15.0631 -15.0581 -15.0404 -15.0310 -15.0207 -15.0200 -15.0104 -15.0032 -10.0809 -10.0809 -9.9779 -9.9779 0.3392 0.3397 0.4681 0.4688 1.2053 1.2234 1.2729 1.3351 1.3381 1.3970 1.3976 1.4113 2.4113 2.4151 2.8196 2.8226 2.8777 2.8833 3.1392 3.1394 3.2742 3.2759 3.3048 3.3052 3.6099 3.6101 3.7347 3.7386 3.7634 3.7637 3.7769 3.7774 3.8528 3.8545 3.9072 3.9082 8.4167 8.4205 8.5261 8.5296 8.6993 8.7003 9.0325 9.0329 9.0892 9.0936 9.1098 9.1111 9.1758 9.1769 9.3183 9.3219 9.5729 9.5735 10.1388 10.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.3854 ev ! total energy = -610.01858121 Ry Harris-Foulkes estimate = -610.01858121 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -210.46478063 Ry hartree contribution = 127.79731341 Ry xc contribution = -115.53301147 Ry ewald contribution = -411.81810252 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Ca7xH6Clx2.save init_run : 7.78s CPU 4.24s WALL ( 1 calls) electrons : 163.60s CPU 112.82s WALL ( 1 calls) Called by init_run: wfcinit : 5.89s CPU 3.15s WALL ( 1 calls) potinit : 0.31s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 131.16s CPU 95.50s WALL ( 10 calls) sum_band : 25.69s CPU 13.76s WALL ( 10 calls) v_of_rho : 0.31s CPU 0.17s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.30s CPU 0.16s WALL ( 11 calls) newd : 6.53s CPU 3.44s WALL ( 11 calls) mix_rho : 0.26s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.23s WALL ( 252 calls) cegterg : 124.79s CPU 92.20s WALL ( 120 calls) Called by sum_band: sum_band:bec : 4.39s CPU 2.21s WALL ( 120 calls) addusdens : 2.12s CPU 1.39s WALL ( 10 calls) Called by *egterg: h_psi : 74.20s CPU 45.87s WALL ( 942 calls) s_psi : 7.85s CPU 5.28s WALL ( 942 calls) g_psi : 0.14s CPU 0.11s WALL ( 810 calls) cdiaghg : 32.12s CPU 31.21s WALL ( 930 calls) cegterg:over : 4.37s CPU 4.13s WALL ( 810 calls) cegterg:upda : 5.46s CPU 4.48s WALL ( 810 calls) cegterg:last : 0.98s CPU 0.99s WALL ( 121 calls) cdiaghg:chol : 1.95s CPU 1.94s WALL ( 930 calls) cdiaghg:inve : 1.54s CPU 1.45s WALL ( 930 calls) cdiaghg:para : 2.57s CPU 2.63s WALL ( 1860 calls) Called by h_psi: h_psi:vloc : 56.95s CPU 34.53s WALL ( 942 calls) h_psi:vnl : 17.00s CPU 11.20s WALL ( 942 calls) add_vuspsi : 9.59s CPU 6.22s WALL ( 942 calls) General routines calbec : 10.84s CPU 6.73s WALL ( 1062 calls) fft : 0.67s CPU 0.36s WALL ( 325 calls) ffts : 0.09s CPU 0.05s WALL ( 84 calls) fftw : 65.12s CPU 38.31s WALL ( 208648 calls) interpolate : 0.21s CPU 0.11s WALL ( 84 calls) Parallel routines fft_scatter : 26.45s CPU 16.47s WALL ( 209057 calls) PWSCF : 2m55.62s CPU 2m 3.59s WALL This run was terminated on: 18:37: 1 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=