Program PWSCF v.5.4.0 starts on 3Aug2017 at 19: 9:17 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 182 105 28 9028 3981 566 Max 183 106 29 9031 4010 571 Sum 6553 3805 1039 325023 143697 20471 bravais-lattice index = 14 lattice parameter (alat) = 17.1417 a.u. unit-cell volume = 3302.6896 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 17.141704 celldm(2)= 1.000000 celldm(3)= 0.757138 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 0.757138 ) 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 1.320763 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Ca 10.00 40.07800 Ca( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 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. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4402543), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4402543), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4402543), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.4402543), wk = 0.2222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 Dense grid: 325023 G-vectors FFT dimensions: ( 100, 100, 75) Smooth grid: 143697 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.23 Mb ( 1000, 212) NL pseudopotentials 5.40 Mb ( 500, 708) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.07 Mb ( 9030) G-vector shells 0.03 Mb ( 3871) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.94 Mb ( 1000, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 4.58 Mb ( 708, 2, 212) Arrays for rho mixing 3.66 Mb ( 30000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 175.96108, renormalised to 176.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.0 total cpu time spent up to now is 36.2 secs total energy = -1082.84778878 Ry Harris-Foulkes estimate = -1084.80591504 Ry estimated scf accuracy < 2.56193620 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 7.0 total cpu time spent up to now is 59.2 secs total energy = -1082.03444224 Ry Harris-Foulkes estimate = -1086.29001856 Ry estimated scf accuracy < 11.95613952 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 5.0 total cpu time spent up to now is 79.6 secs total energy = -1084.43406925 Ry Harris-Foulkes estimate = -1084.52928359 Ry estimated scf accuracy < 0.31164354 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.9 total cpu time spent up to now is 93.4 secs total energy = -1084.41753472 Ry Harris-Foulkes estimate = -1084.45502723 Ry estimated scf accuracy < 0.09396521 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-05, avg # of iterations = 14.4 total cpu time spent up to now is 123.3 secs total energy = -1084.44411053 Ry Harris-Foulkes estimate = -1084.44513400 Ry estimated scf accuracy < 0.00402869 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.29E-06, avg # of iterations = 9.3 total cpu time spent up to now is 156.6 secs total energy = -1084.44504749 Ry Harris-Foulkes estimate = -1084.44615705 Ry estimated scf accuracy < 0.00215197 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 6.3 total cpu time spent up to now is 174.9 secs total energy = -1084.44547754 Ry Harris-Foulkes estimate = -1084.44549117 Ry estimated scf accuracy < 0.00002764 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 4.9 total cpu time spent up to now is 201.3 secs total energy = -1084.44551102 Ry Harris-Foulkes estimate = -1084.44551501 Ry estimated scf accuracy < 0.00000967 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-09, avg # of iterations = 6.0 total cpu time spent up to now is 217.9 secs total energy = -1084.44551216 Ry Harris-Foulkes estimate = -1084.44551394 Ry estimated scf accuracy < 0.00000485 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 4.1 total cpu time spent up to now is 235.7 secs total energy = -1084.44551334 Ry Harris-Foulkes estimate = -1084.44551366 Ry estimated scf accuracy < 0.00000069 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 249.9 secs total energy = -1084.44551337 Ry Harris-Foulkes estimate = -1084.44551344 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-11, avg # of iterations = 4.0 total cpu time spent up to now is 269.5 secs total energy = -1084.44551344 Ry Harris-Foulkes estimate = -1084.44551345 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 2.4 total cpu time spent up to now is 282.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17987 PWs) bands (ev): -34.2504 -34.2504 -34.2492 -34.2492 -34.2314 -34.2314 -34.2313 -34.2313 -34.2254 -34.2254 -34.2254 -34.2254 -34.2248 -34.2248 -34.2248 -34.2248 -15.6720 -15.6720 -15.6672 -15.6672 -15.5518 -15.5518 -15.5515 -15.5515 -15.5488 -15.5488 -15.5371 -15.5371 -15.5238 -15.5238 -15.4903 -15.4903 -15.3003 -15.3003 -15.2983 -15.2983 -15.2289 -15.2289 -15.2127 -15.2127 -15.2062 -15.2062 -15.2026 -15.2026 -15.1748 -15.1748 -15.1647 -15.1647 -15.1623 -15.1623 -15.1535 -15.1535 -15.1173 -15.1173 -15.1107 -15.1107 -15.0505 -15.0505 -15.0490 -15.0490 -15.0480 -15.0480 -15.0431 -15.0431 -10.0697 -10.0697 -9.9556 -9.9556 -9.4554 -9.4554 -9.2011 -9.2011 -9.2010 -9.2010 -9.1237 -9.1237 -9.0088 -9.0088 -9.0086 -9.0086 -8.8636 -8.8636 -8.8628 -8.8628 -8.8621 -8.8621 -8.7845 -8.7845 -8.7501 -8.7501 -8.7501 -8.7501 1.0142 1.0142 1.1735 1.1735 1.1745 1.1745 1.3533 1.3533 1.4891 1.4891 1.6265 1.6265 1.6478 1.6478 1.6839 1.6839 1.7078 1.7078 1.7179 1.7179 1.9177 1.9177 1.9246 1.9246 2.1881 2.1881 2.2065 2.2065 2.2078 2.2078 2.2758 2.2758 2.2877 2.2877 2.6253 2.6253 2.7803 2.7803 2.8030 2.8030 2.9091 2.9091 2.9091 2.9091 2.9161 2.9161 2.9652 2.9652 2.9905 2.9905 3.0548 3.0548 3.0690 3.0690 3.1168 3.1168 3.1232 3.1232 3.2454 3.2454 3.3140 3.3140 3.3490 3.3490 3.3649 3.3649 3.5759 3.5759 3.6114 3.6114 3.7669 3.7669 3.7895 3.7895 4.0154 4.0154 4.0247 4.0247 4.0332 4.0332 4.1542 4.1542 4.1883 4.1883 9.5328 9.5328 9.8361 9.8361 9.8364 9.8364 9.9146 9.9146 10.0920 10.0920 10.0928 10.0928 10.3089 10.3089 10.3115 10.3115 10.3646 10.3646 10.3669 10.3669 10.4375 10.4375 10.4929 10.4929 10.6104 10.6104 10.7293 10.7294 10.7882 10.7882 10.7910 10.7911 10.8342 10.8342 10.8382 10.8383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.4403 ( 18052 PWs) bands (ev): -34.2496 -34.2496 -34.2490 -34.2490 -34.2319 -34.2319 -34.2319 -34.2319 -34.2253 -34.2253 -34.2253 -34.2253 -34.2250 -34.2250 -34.2250 -34.2250 -15.6715 -15.6715 -15.6704 -15.6704 -15.5528 -15.5528 -15.5525 -15.5525 -15.5468 -15.5468 -15.5407 -15.5407 -15.5175 -15.5175 -15.4999 -15.4999 -15.2985 -15.2985 -15.2972 -15.2972 -15.2287 -15.2287 -15.2153 -15.2153 -15.2096 -15.2096 -15.2060 -15.2060 -15.1656 -15.1656 -15.1626 -15.1626 -15.1585 -15.1585 -15.1550 -15.1550 -15.1080 -15.1080 -15.1037 -15.1037 -15.0605 -15.0605 -15.0575 -15.0575 -15.0465 -15.0465 -15.0439 -15.0439 -10.0098 -10.0098 -9.9569 -9.9569 -9.4136 -9.4136 -9.2472 -9.2472 -9.1547 -9.1547 -9.1546 -9.1546 -9.0585 -9.0585 -9.0584 -9.0584 -8.8338 -8.8338 -8.8335 -8.8335 -8.8329 -8.8329 -8.7974 -8.7974 -8.7770 -8.7770 -8.7767 -8.7767 1.1545 1.1545 1.2704 1.2704 1.3232 1.3232 1.3312 1.3312 1.4926 1.4926 1.5032 1.5032 1.5178 1.5178 1.7196 1.7196 1.7377 1.7377 1.8069 1.8069 1.8767 1.8767 1.8937 1.8937 2.0572 2.0572 2.1525 2.1525 2.3029 2.3029 2.3080 2.3080 2.4509 2.4509 2.5950 2.5950 2.6547 2.6547 2.6718 2.6718 2.7963 2.7963 2.8000 2.8000 2.8412 2.8412 2.8673 2.8673 2.9389 2.9389 3.0546 3.0546 3.0694 3.0694 3.0896 3.0896 3.1808 3.1808 3.1830 3.1830 3.4474 3.4474 3.4807 3.4807 3.4925 3.4925 3.5902 3.5902 3.6079 3.6079 3.6900 3.6900 3.9078 3.9078 3.9435 3.9435 4.0391 4.0391 4.0605 4.0605 4.1254 4.1254 4.1568 4.1568 9.9246 9.9246 9.9917 9.9917 10.0326 10.0326 10.0344 10.0344 10.2148 10.2148 10.2176 10.2176 10.3032 10.3032 10.3923 10.3923 10.3927 10.3927 10.4006 10.4006 10.4015 10.4015 10.4567 10.4567 10.5426 10.5426 10.5723 10.5724 10.5765 10.5766 10.7491 10.7494 10.7510 10.7511 10.8504 10.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 ( 17956 PWs) bands (ev): -34.2502 -34.2502 -34.2495 -34.2495 -34.2314 -34.2314 -34.2313 -34.2313 -34.2256 -34.2256 -34.2254 -34.2254 -34.2248 -34.2248 -34.2247 -34.2247 -15.6701 -15.6685 -15.6671 -15.6651 -15.5541 -15.5540 -15.5516 -15.5496 -15.5438 -15.5434 -15.5378 -15.5373 -15.5194 -15.5148 -15.4990 -15.4961 -15.3021 -15.3019 -15.2981 -15.2960 -15.2252 -15.2245 -15.2164 -15.2127 -15.2072 -15.2040 -15.2013 -15.2013 -15.1743 -15.1735 -15.1705 -15.1667 -15.1629 -15.1605 -15.1577 -15.1529 -15.1164 -15.1154 -15.1129 -15.1081 -15.0551 -15.0545 -15.0513 -15.0507 -15.0503 -15.0480 -15.0467 -15.0449 -10.0286 -10.0284 -9.9646 -9.9643 -9.4226 -9.4221 -9.3007 -9.2998 -9.2223 -9.2223 -9.0881 -9.0880 -9.0298 -9.0298 -9.0086 -9.0084 -8.9061 -8.9059 -8.8564 -8.8561 -8.8222 -8.8206 -8.7685 -8.7666 -8.7510 -8.7507 -8.7268 -8.7268 1.0606 1.0648 1.1304 1.1349 1.2237 1.2298 1.3851 1.3862 1.4275 1.4303 1.4657 1.4687 1.5363 1.5418 1.5577 1.5688 1.6929 1.6937 1.8985 1.9116 1.9744 1.9799 2.0640 2.0690 2.0832 2.0896 2.1555 2.1557 2.2609 2.2859 2.3428 2.3670 2.4320 2.4495 2.5624 2.5691 2.6607 2.6708 2.7020 2.7249 2.8133 2.8134 2.8483 2.8575 2.8681 2.8743 2.9195 2.9240 3.0555 3.0633 3.0963 3.0985 3.1284 3.1439 3.1547 3.1627 3.2155 3.2269 3.2974 3.3037 3.3299 3.3387 3.4501 3.4526 3.4850 3.4902 3.5253 3.5496 3.5552 3.5570 3.7195 3.7217 3.8127 3.8226 3.9660 3.9672 3.9728 3.9901 4.0256 4.0330 4.0514 4.0536 4.2047 4.2056 9.7776 9.7777 9.8768 9.8775 9.9014 9.9051 9.9487 9.9534 10.0927 10.0950 10.1273 10.1288 10.2058 10.2059 10.2149 10.2189 10.2300 10.2358 10.2749 10.2752 10.5089 10.5092 10.6044 10.6056 10.6224 10.6231 10.6919 10.6924 10.7171 10.7220 10.7602 10.7608 10.7822 10.7844 10.9270 10.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.4403 ( 17958 PWs) bands (ev): -34.2494 -34.2494 -34.2491 -34.2491 -34.2319 -34.2319 -34.2319 -34.2319 -34.2254 -34.2254 -34.2253 -34.2253 -34.2250 -34.2250 -34.2249 -34.2249 -15.6699 -15.6696 -15.6689 -15.6681 -15.5536 -15.5533 -15.5517 -15.5509 -15.5431 -15.5422 -15.5393 -15.5388 -15.5171 -15.5142 -15.5056 -15.5042 -15.2997 -15.2992 -15.2978 -15.2962 -15.2265 -15.2265 -15.2164 -15.2163 -15.2083 -15.2068 -15.2051 -15.2034 -15.1676 -15.1674 -15.1637 -15.1615 -15.1594 -15.1591 -15.1576 -15.1555 -15.1072 -15.1070 -15.1053 -15.1019 -15.0635 -15.0624 -15.0602 -15.0587 -15.0486 -15.0484 -15.0470 -15.0466 -9.9860 -9.9860 -9.9568 -9.9566 -9.3755 -9.3752 -9.2708 -9.2708 -9.1698 -9.1696 -9.1667 -9.1661 -9.0951 -9.0946 -9.0626 -9.0623 -8.8870 -8.8869 -8.8593 -8.8589 -8.8078 -8.8071 -8.7810 -8.7799 -8.7487 -8.7487 -8.7362 -8.7361 1.1887 1.1936 1.2456 1.2524 1.2758 1.2778 1.3415 1.3457 1.3700 1.3787 1.4568 1.4598 1.5750 1.5823 1.5973 1.6087 1.7231 1.7244 1.9024 1.9065 1.9175 1.9252 2.0564 2.0635 2.0798 2.0938 2.1991 2.2078 2.2985 2.3122 2.3196 2.3223 2.4074 2.4318 2.4841 2.5015 2.5478 2.5563 2.6678 2.6681 2.6843 2.6893 2.7542 2.7663 2.7867 2.7877 2.8292 2.8363 3.0493 3.0567 3.1252 3.1397 3.1490 3.1524 3.1830 3.1946 3.2785 3.2864 3.3321 3.3446 3.4033 3.4113 3.4506 3.4540 3.5062 3.5129 3.5287 3.5352 3.5600 3.5601 3.6907 3.6915 3.7840 3.7876 3.8529 3.8543 4.0568 4.0579 4.0963 4.0967 4.1260 4.1273 4.1554 4.1560 9.8629 9.8640 9.9751 9.9762 10.0619 10.0625 10.0913 10.0915 10.1831 10.1838 10.1886 10.1886 10.2933 10.2952 10.3692 10.3717 10.3881 10.3890 10.4257 10.4272 10.4548 10.4556 10.5170 10.5186 10.5529 10.5535 10.5778 10.5815 10.6651 10.6661 10.6920 10.6925 10.7319 10.7346 10.7951 10.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 ( 17967 PWs) bands (ev): -34.2498 -34.2498 -34.2498 -34.2498 -34.2313 -34.2313 -34.2313 -34.2313 -34.2258 -34.2258 -34.2251 -34.2251 -34.2251 -34.2251 -34.2246 -34.2246 -15.6701 -15.6659 -15.6655 -15.6655 -15.5551 -15.5525 -15.5525 -15.5497 -15.5418 -15.5418 -15.5372 -15.5372 -15.5131 -15.5058 -15.5057 -15.5057 -15.3027 -15.3009 -15.3009 -15.2938 -15.2223 -15.2223 -15.2142 -15.2142 -15.2132 -15.2034 -15.1998 -15.1998 -15.1739 -15.1739 -15.1693 -15.1674 -15.1674 -15.1582 -15.1582 -15.1548 -15.1152 -15.1152 -15.1142 -15.1062 -15.0578 -15.0578 -15.0512 -15.0512 -15.0504 -15.0482 -15.0482 -15.0471 -9.9884 -9.9883 -9.9880 -9.9875 -9.3628 -9.3616 -9.3612 -9.3612 -9.2689 -9.2689 -9.0557 -9.0557 -9.0553 -9.0553 -9.0091 -9.0091 -8.8994 -8.8994 -8.8536 -8.8536 -8.8026 -8.7994 -8.7994 -8.7994 -8.7262 -8.7241 -8.7241 -8.7239 1.1186 1.1188 1.1188 1.1204 1.2672 1.2672 1.3449 1.3449 1.3530 1.3542 1.4736 1.4790 1.4790 1.4824 1.4824 1.4843 1.7065 1.7065 1.8976 1.8976 2.0593 2.0593 2.0982 2.1157 2.1301 2.1301 2.2313 2.2433 2.2434 2.2654 2.4499 2.4766 2.4766 2.5011 2.5072 2.5072 2.5676 2.6061 2.6062 2.6136 2.7022 2.7022 2.8717 2.8718 2.9123 2.9123 2.9138 2.9325 3.0303 3.0303 3.0685 3.0685 3.1939 3.2077 3.2237 3.2237 3.2788 3.2788 3.3303 3.3411 3.3411 3.3793 3.3793 3.3869 3.4639 3.4640 3.4789 3.4844 3.6117 3.6118 3.6144 3.6321 3.9012 3.9209 3.9209 3.9299 4.0233 4.0233 4.0399 4.0509 4.0557 4.0558 4.1527 4.1527 9.8152 9.8152 9.8152 9.8176 9.9047 9.9047 10.0453 10.0453 10.0601 10.0627 10.0630 10.0630 10.1668 10.1697 10.1710 10.1711 10.2419 10.2419 10.5315 10.5315 10.5405 10.5406 10.5433 10.5471 10.6379 10.6379 10.6819 10.6820 10.6844 10.6851 10.7717 10.7717 10.8966 10.8968 10.9320 10.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.4403 ( 17967 PWs) bands (ev): -34.2493 -34.2493 -34.2492 -34.2492 -34.2319 -34.2319 -34.2319 -34.2319 -34.2255 -34.2255 -34.2251 -34.2251 -34.2251 -34.2251 -34.2249 -34.2249 -15.6705 -15.6684 -15.6670 -15.6670 -15.5540 -15.5519 -15.5519 -15.5506 -15.5409 -15.5409 -15.5381 -15.5381 -15.5149 -15.5104 -15.5096 -15.5096 -15.3001 -15.3001 -15.2990 -15.2945 -15.2252 -15.2252 -15.2169 -15.2169 -15.2080 -15.2046 -15.2046 -15.2032 -15.1680 -15.1680 -15.1653 -15.1605 -15.1605 -15.1584 -15.1577 -15.1577 -15.1080 -15.1080 -15.1046 -15.0999 -15.0659 -15.0659 -15.0581 -15.0572 -15.0522 -15.0522 -15.0470 -15.0470 -9.9656 -9.9655 -9.9651 -9.9649 -9.3175 -9.3174 -9.3170 -9.3170 -9.2052 -9.2052 -9.1294 -9.1286 -9.1284 -9.1284 -9.0751 -9.0751 -8.8874 -8.8874 -8.8648 -8.8648 -8.7970 -8.7952 -8.7940 -8.7940 -8.7281 -8.7270 -8.7268 -8.7268 1.1388 1.1388 1.1516 1.1519 1.3714 1.3883 1.3883 1.3888 1.4479 1.4479 1.4901 1.5000 1.5000 1.5172 1.5370 1.5370 1.6928 1.6928 1.8873 1.8873 2.0265 2.0387 2.0500 2.0500 2.0875 2.0875 2.1729 2.1998 2.1998 2.2129 2.4025 2.4025 2.4425 2.4426 2.4945 2.5026 2.5160 2.5160 2.6606 2.6606 2.6619 2.6670 2.7251 2.7251 2.8600 2.8600 2.8672 2.8806 2.9485 2.9485 3.1926 3.1927 3.2294 3.2416 3.2434 3.2434 3.3371 3.3375 3.3375 3.3546 3.3619 3.3619 3.3979 3.4052 3.4052 3.4082 3.5008 3.5008 3.6314 3.6314 3.6359 3.6485 3.8290 3.8290 3.8350 3.8436 4.0255 4.0255 4.1002 4.1002 4.1388 4.1418 4.1571 4.1571 9.9008 9.9030 9.9036 9.9036 10.0321 10.0321 10.1289 10.1298 10.1308 10.1308 10.2307 10.2307 10.2928 10.2928 10.2964 10.2968 10.3807 10.3807 10.4206 10.4207 10.4986 10.5011 10.5011 10.5023 10.5115 10.5115 10.5867 10.5867 10.6608 10.6608 10.6679 10.6681 10.7597 10.7597 10.7605 10.7641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.4403 ( 17958 PWs) bands (ev): -34.2494 -34.2494 -34.2491 -34.2491 -34.2319 -34.2319 -34.2319 -34.2319 -34.2254 -34.2254 -34.2253 -34.2253 -34.2250 -34.2250 -34.2249 -34.2249 -15.6699 -15.6696 -15.6689 -15.6681 -15.5536 -15.5533 -15.5516 -15.5509 -15.5431 -15.5422 -15.5393 -15.5388 -15.5171 -15.5142 -15.5056 -15.5042 -15.2997 -15.2992 -15.2978 -15.2962 -15.2265 -15.2265 -15.2164 -15.2163 -15.2083 -15.2069 -15.2051 -15.2034 -15.1676 -15.1674 -15.1637 -15.1615 -15.1594 -15.1590 -15.1576 -15.1555 -15.1072 -15.1070 -15.1053 -15.1019 -15.0635 -15.0624 -15.0602 -15.0587 -15.0486 -15.0484 -15.0470 -15.0466 -9.9860 -9.9860 -9.9568 -9.9566 -9.3755 -9.3752 -9.2708 -9.2708 -9.1698 -9.1696 -9.1667 -9.1661 -9.0951 -9.0946 -9.0626 -9.0623 -8.8870 -8.8869 -8.8593 -8.8589 -8.8077 -8.8071 -8.7810 -8.7799 -8.7487 -8.7487 -8.7362 -8.7361 1.1887 1.1936 1.2456 1.2524 1.2758 1.2778 1.3415 1.3457 1.3700 1.3787 1.4568 1.4598 1.5749 1.5823 1.5973 1.6087 1.7231 1.7244 1.9023 1.9065 1.9175 1.9252 2.0564 2.0635 2.0798 2.0938 2.1991 2.2078 2.2985 2.3122 2.3196 2.3223 2.4074 2.4318 2.4841 2.5015 2.5477 2.5563 2.6678 2.6681 2.6843 2.6893 2.7542 2.7663 2.7867 2.7877 2.8292 2.8363 3.0493 3.0567 3.1252 3.1397 3.1490 3.1524 3.1830 3.1946 3.2785 3.2864 3.3321 3.3446 3.4033 3.4112 3.4506 3.4540 3.5062 3.5129 3.5288 3.5352 3.5600 3.5601 3.6906 3.6915 3.7840 3.7876 3.8529 3.8543 4.0568 4.0579 4.0963 4.0967 4.1260 4.1273 4.1554 4.1560 9.8629 9.8640 9.9751 9.9762 10.0619 10.0625 10.0913 10.0915 10.1831 10.1838 10.1886 10.1886 10.2933 10.2952 10.3692 10.3717 10.3881 10.3890 10.4258 10.4272 10.4548 10.4556 10.5170 10.5186 10.5531 10.5537 10.5778 10.5815 10.6651 10.6661 10.6921 10.6926 10.7319 10.7346 10.7951 10.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 5.3061 ev ! total energy = -1084.44551344 Ry Harris-Foulkes estimate = -1084.44551344 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -349.58127072 Ry hartree contribution = 239.29146278 Ry xc contribution = -243.33598971 Ry ewald contribution = -730.81971578 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ca4Cl6O.save init_run : 9.56s CPU 6.63s WALL ( 1 calls) electrons : 354.26s CPU 273.62s WALL ( 1 calls) Called by init_run: wfcinit : 6.70s CPU 4.72s WALL ( 1 calls) potinit : 0.32s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 276.40s CPU 230.12s WALL ( 13 calls) sum_band : 62.10s CPU 33.40s WALL ( 13 calls) v_of_rho : 0.59s CPU 0.32s WALL ( 14 calls) v_h : 0.06s CPU 0.03s WALL ( 14 calls) v_xc : 0.54s CPU 0.29s WALL ( 14 calls) newd : 15.12s CPU 9.65s WALL ( 14 calls) mix_rho : 0.41s CPU 0.22s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.26s CPU 0.68s WALL ( 189 calls) cegterg : 257.89s CPU 220.56s WALL ( 91 calls) Called by sum_band: sum_band:bec : 7.91s CPU 4.01s WALL ( 91 calls) addusdens : 8.46s CPU 5.72s WALL ( 13 calls) Called by *egterg: h_psi : 137.14s CPU 98.23s WALL ( 653 calls) s_psi : 20.16s CPU 20.16s WALL ( 653 calls) g_psi : 0.29s CPU 0.27s WALL ( 555 calls) cdiaghg : 69.70s CPU 70.63s WALL ( 646 calls) cegterg:over : 12.34s CPU 12.35s WALL ( 555 calls) cegterg:upda : 10.64s CPU 10.90s WALL ( 555 calls) cegterg:last : 4.64s CPU 4.66s WALL ( 98 calls) cdiaghg:chol : 4.75s CPU 4.84s WALL ( 646 calls) cdiaghg:inve : 3.56s CPU 3.65s WALL ( 646 calls) cdiaghg:para : 7.04s CPU 7.00s WALL ( 1292 calls) Called by h_psi: h_psi:vloc : 101.66s CPU 63.02s WALL ( 653 calls) h_psi:vnl : 34.60s CPU 34.54s WALL ( 653 calls) add_vuspsi : 18.11s CPU 18.13s WALL ( 653 calls) General routines calbec : 31.59s CPU 24.11s WALL ( 744 calls) fft : 1.32s CPU 0.71s WALL ( 418 calls) ffts : 0.17s CPU 0.09s WALL ( 108 calls) fftw : 117.11s CPU 69.15s WALL ( 266412 calls) interpolate : 0.50s CPU 0.26s WALL ( 108 calls) Parallel routines fft_scatter : 39.57s CPU 27.82s WALL ( 266938 calls) PWSCF : 6m 9.93s CPU 4m48.38s WALL This run was terminated on: 19:14: 6 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=