Program PWSCF v.5.1.1 starts on 16Jul2015 at 14:46:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 16 4 1045 518 80 Max 26 17 5 1052 534 87 Sum 1239 783 229 50423 25191 4055 bravais-lattice index = 14 lattice parameter (alat) = 6.2814 a.u. unit-cell volume = 528.8027 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.281449 celldm(2)= 1.247292 celldm(3)= 1.710590 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.247292 0.000000 ) a(3) = ( 0.000000 0.000000 1.710590 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.801737 -0.000000 ) b(3) = ( 0.000000 0.000000 0.584594 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Ca read from file: /home/autes/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 F 7.00 18.99840 F( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8552948 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8552948 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] 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 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1461484), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2922969), wk = 0.0071429 k( 4) = ( 0.0000000 0.1603473 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1603473 0.1461484), wk = 0.0285714 k( 6) = ( 0.0000000 0.1603473 -0.2922969), wk = 0.0142857 k( 7) = ( 0.0000000 0.3206946 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.3206946 0.1461484), wk = 0.0285714 k( 9) = ( 0.0000000 0.3206946 -0.2922969), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1461484), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.2922969), wk = 0.0142857 k( 13) = ( 0.1428571 0.1603473 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1603473 0.1461484), wk = 0.0571429 k( 15) = ( 0.1428571 0.1603473 -0.2922969), wk = 0.0285714 k( 16) = ( 0.1428571 0.3206946 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.3206946 0.1461484), wk = 0.0571429 k( 18) = ( 0.1428571 0.3206946 -0.2922969), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1461484), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.2922969), wk = 0.0142857 k( 22) = ( 0.2857143 0.1603473 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1603473 0.1461484), wk = 0.0571429 k( 24) = ( 0.2857143 0.1603473 -0.2922969), wk = 0.0285714 k( 25) = ( 0.2857143 0.3206946 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.3206946 0.1461484), wk = 0.0571429 k( 27) = ( 0.2857143 0.3206946 -0.2922969), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1461484), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.2922969), wk = 0.0142857 k( 31) = ( 0.4285714 0.1603473 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1603473 0.1461484), wk = 0.0571429 k( 33) = ( 0.4285714 0.1603473 -0.2922969), wk = 0.0285714 k( 34) = ( 0.4285714 0.3206946 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.3206946 0.1461484), wk = 0.0571429 k( 36) = ( 0.4285714 0.3206946 -0.2922969), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0285714 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0285714 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0571429 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0571429 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0571429 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0571429 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0571429 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0571429 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 Dense grid: 50423 G-vectors FFT dimensions: ( 36, 45, 64) Smooth grid: 25191 G-vectors FFT dimensions: ( 30, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 140, 58) NL pseudopotentials 0.13 Mb ( 70, 124) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1047) G-vector shells 0.00 Mb ( 536) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 140, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.40 Mb ( 3240, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.99029, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 62.3 secs per-process dynamical memory: 31.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 81.3 secs total energy = -345.83734337 Ry Harris-Foulkes estimate = -346.12870624 Ry estimated scf accuracy < 0.72350918 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 3.1 total cpu time spent up to now is 90.9 secs total energy = -345.95899020 Ry Harris-Foulkes estimate = -345.96356373 Ry estimated scf accuracy < 0.05054919 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 6.6 total cpu time spent up to now is 108.3 secs total energy = -345.98057655 Ry Harris-Foulkes estimate = -345.97990472 Ry estimated scf accuracy < 0.01720691 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 2.2 total cpu time spent up to now is 116.2 secs total energy = -345.98289108 Ry Harris-Foulkes estimate = -345.98266217 Ry estimated scf accuracy < 0.00323050 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-06, avg # of iterations = 3.9 total cpu time spent up to now is 126.6 secs total energy = -345.98304718 Ry Harris-Foulkes estimate = -345.98322556 Ry estimated scf accuracy < 0.00048403 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.01E-06, avg # of iterations = 6.6 total cpu time spent up to now is 142.8 secs total energy = -345.98318320 Ry Harris-Foulkes estimate = -345.98320367 Ry estimated scf accuracy < 0.00007913 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 150.6 secs total energy = -345.98318735 Ry Harris-Foulkes estimate = -345.98319174 Ry estimated scf accuracy < 0.00001031 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 4.0 total cpu time spent up to now is 162.1 secs total energy = -345.98319080 Ry Harris-Foulkes estimate = -345.98319256 Ry estimated scf accuracy < 0.00000311 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.48E-09, avg # of iterations = 3.6 total cpu time spent up to now is 172.5 secs total energy = -345.98319176 Ry Harris-Foulkes estimate = -345.98319189 Ry estimated scf accuracy < 0.00000039 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.09E-10, avg # of iterations = 3.1 total cpu time spent up to now is 181.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3143 PWs) bands (ev): -32.4541 -32.4541 -32.3276 -32.3276 -17.0669 -17.0669 -16.5557 -16.5557 -15.7158 -15.7158 -15.6726 -15.6726 -13.5908 -13.5908 -13.4122 -13.4122 -13.2466 -13.2466 -13.1802 -13.1802 -13.0693 -13.0693 -12.6856 -12.6856 1.0237 1.0237 1.5060 1.5060 1.5094 1.5094 1.6476 1.6476 2.0987 2.0987 2.4374 2.4374 2.5021 2.5021 3.3423 3.3423 3.3815 3.3815 3.5288 3.5288 3.6364 3.6364 3.6527 3.6527 10.4713 10.4713 11.6287 11.6287 12.8145 12.8145 13.2020 13.2020 13.5446 13.5450 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 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 0.1461 ( 3148 PWs) bands (ev): -32.4358 -32.4358 -32.3464 -32.3464 -16.9959 -16.9959 -16.6344 -16.6344 -15.7095 -15.7095 -15.6808 -15.6808 -13.5588 -13.5588 -13.4336 -13.4336 -13.2324 -13.2324 -13.1697 -13.1697 -13.0363 -13.0363 -12.7490 -12.7490 1.2024 1.2024 1.5872 1.5872 1.6238 1.6238 1.6556 1.6556 2.0063 2.0063 2.2421 2.2421 2.4839 2.4839 3.0781 3.0781 3.4404 3.4404 3.5213 3.5213 3.6416 3.6416 3.6533 3.6533 10.7914 10.7914 12.1161 12.1161 12.3087 12.3087 13.3454 13.3454 13.5643 13.5644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2923 ( 3156 PWs) bands (ev): -32.3914 -32.3914 -32.3914 -32.3914 -16.8191 -16.8191 -16.8191 -16.8191 -15.6957 -15.6957 -15.6957 -15.6957 -13.4919 -13.4919 -13.4919 -13.4919 -13.1955 -13.1955 -13.1955 -13.1955 -12.9003 -12.9003 -12.9003 -12.9003 1.5582 1.5582 1.5582 1.5582 1.7917 1.7917 1.7917 1.7917 1.8736 1.8736 1.8736 1.8736 2.6336 2.6336 2.6336 2.6336 3.4974 3.4974 3.4974 3.4974 3.6504 3.6504 3.6504 3.6504 11.5281 11.5281 11.5281 11.5281 13.1928 13.1928 13.1928 13.1928 13.5899 13.5900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1603-0.0000 ( 3128 PWs) bands (ev): -32.4491 -32.4491 -32.3276 -32.3276 -17.0242 -17.0164 -16.5664 -16.5645 -16.0692 -16.0572 -15.6611 -15.6570 -13.5632 -13.5201 -13.4569 -13.3477 -13.2062 -13.1784 -13.1448 -13.1058 -12.9127 -12.8511 -12.7291 -12.5898 0.9882 0.9935 1.4347 1.4621 1.5344 1.5351 1.8615 1.8683 2.1214 2.1218 2.4474 2.4485 2.6220 2.6255 3.0891 3.0911 3.2787 3.2968 3.4068 3.4206 3.4816 3.4825 3.6754 3.6755 10.5976 10.5982 11.9788 11.9795 12.8169 12.8211 13.1472 13.1481 13.6545 13.6647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1603 0.1461 ( 3150 PWs) bands (ev): -32.4316 -32.4316 -32.3456 -32.3456 -16.9750 -16.9684 -16.6548 -16.6544 -15.9906 -15.9809 -15.6911 -15.6910 -13.5488 -13.4953 -13.4596 -13.3627 -13.2125 -13.1962 -13.1168 -13.1088 -12.8734 -12.8637 -12.7553 -12.6334 1.1613 1.1658 1.5167 1.5348 1.6136 1.6137 1.8498 1.8582 2.0263 2.0264 2.2543 2.2546 2.6013 2.6096 2.9585 2.9664 3.2945 3.2964 3.4100 3.4157 3.5166 3.5167 3.6551 3.6552 10.8833 10.8841 12.1879 12.1888 12.4840 12.4851 13.2009 13.2036 13.6434 13.6525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1603-0.2923 ( 3152 PWs) bands (ev): -32.3888 -32.3888 -32.3888 -32.3888 -16.8342 -16.8342 -16.8304 -16.8304 -15.8203 -15.8203 -15.8144 -15.8144 -13.4975 -13.4975 -13.4247 -13.4247 -13.1735 -13.1735 -13.1537 -13.1537 -12.8294 -12.8294 -12.7433 -12.7433 1.5250 1.5250 1.5267 1.5267 1.8073 1.8073 1.8116 1.8116 1.8900 1.8900 1.9027 1.9027 2.7003 2.7003 2.7137 2.7137 3.3633 3.3633 3.3665 3.3665 3.5927 3.5927 3.5928 3.5928 11.5501 11.5501 11.5511 11.5511 13.0033 13.0033 13.0072 13.0072 13.9365 13.9385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3207-0.0000 ( 3150 PWs) bands (ev): -32.4409 -32.4409 -32.3277 -32.3277 -16.9255 -16.9187 -16.5968 -16.5929 -16.3646 -16.3566 -15.8627 -15.8572 -13.4888 -13.4743 -13.4098 -13.3411 -13.1415 -13.1305 -13.0391 -13.0012 -12.7904 -12.7637 -12.4724 -12.4195 1.0013 1.0046 1.5769 1.5793 1.6407 1.6577 2.0198 2.0222 2.1607 2.1622 2.4192 2.4298 2.5184 2.5316 2.6927 2.7027 3.1642 3.1660 3.3297 3.3310 3.3811 3.3814 3.6089 3.6090 10.7437 10.7447 12.2082 12.2111 12.7015 12.7077 13.2723 13.2752 13.8263 13.8308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3207 0.1461 ( 3158 PWs) bands (ev): -32.4245 -32.4245 -32.3445 -32.3445 -16.9311 -16.9262 -16.7001 -16.6997 -16.2207 -16.2163 -15.8609 -15.8585 -13.4769 -13.4768 -13.4207 -13.3621 -13.1682 -13.1620 -13.0743 -13.0435 -12.7208 -12.6885 -12.4999 -12.4527 1.1622 1.1653 1.6476 1.6517 1.6829 1.6903 2.0132 2.0253 2.0634 2.0641 2.2790 2.2897 2.4602 2.4745 2.5782 2.5933 3.2224 3.2251 3.3707 3.3726 3.3924 3.3934 3.5849 3.5851 10.9837 10.9848 12.0701 12.0712 12.7313 12.7324 13.0226 13.0234 13.8224 13.8250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3207-0.2923 ( 3146 PWs) bands (ev): -32.3847 -32.3847 -32.3847 -32.3847 -16.8617 -16.8617 -16.8591 -16.8591 -15.9791 -15.9791 -15.9771 -15.9771 -13.4543 -13.4543 -13.4240 -13.4240 -13.1494 -13.1494 -13.1385 -13.1385 -12.5905 -12.5905 -12.5520 -12.5520 1.5392 1.5392 1.5418 1.5418 1.8423 1.8423 1.8442 1.8442 2.0349 2.0349 2.0551 2.0551 2.4613 2.4613 2.4793 2.4793 3.3215 3.3215 3.3234 3.3234 3.4999 3.4999 3.5001 3.5001 11.5484 11.5484 11.5489 11.5489 12.8561 12.8561 12.8573 12.8573 13.8645 13.8650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3152 PWs) bands (ev): -32.4437 -32.4437 -32.3201 -32.3201 -16.9754 -16.9749 -16.6609 -16.6590 -15.7355 -15.7350 -15.6756 -15.6746 -13.5851 -13.5555 -13.4932 -13.4273 -13.2539 -13.2469 -13.1774 -13.1330 -13.0772 -12.9932 -12.7927 -12.7905 1.1298 1.1405 1.4877 1.5000 1.6859 1.6954 1.7096 1.7217 1.9691 1.9776 2.3473 2.3582 2.4931 2.5061 3.2867 3.2901 3.3237 3.3368 3.3737 3.3738 3.4524 3.4619 3.6681 3.6727 10.8704 10.8727 12.0183 12.0189 12.6695 12.6725 13.2924 13.2938 13.6392 13.6414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1461 ( 3159 PWs) bands (ev): -32.4259 -32.4259 -32.3385 -32.3385 -16.9234 -16.9234 -16.6995 -16.6977 -15.7325 -15.7325 -15.6918 -15.6916 -13.6077 -13.6053 -13.4581 -13.4384 -13.2988 -13.2835 -13.1108 -13.1021 -13.0206 -12.9867 -12.8095 -12.8031 1.2629 1.2724 1.5006 1.5060 1.6015 1.6077 1.8469 1.8571 1.9926 2.0017 2.2089 2.2127 2.5147 2.5240 3.0576 3.0624 3.3141 3.3244 3.3520 3.3523 3.5398 3.5471 3.6586 3.6635 11.1296 11.1310 12.3310 12.3328 12.4297 12.4299 13.3331 13.3343 13.4613 13.4647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2923 ( 3146 PWs) bands (ev): -32.3824 -32.3824 -32.3824 -32.3824 -16.8070 -16.8070 -16.8021 -16.8021 -15.7215 -15.7215 -15.7166 -15.7166 -13.6236 -13.6236 -13.4589 -13.4589 -13.3034 -13.3034 -13.1116 -13.1116 -12.9016 -12.9016 -12.8622 -12.8622 1.4468 1.4468 1.4732 1.4732 1.7256 1.7256 1.7480 1.7480 2.0610 2.0610 2.0864 2.0864 2.6788 2.6788 2.6837 2.6837 3.3140 3.3140 3.3461 3.3461 3.6055 3.6055 3.6334 3.6334 11.7251 11.7251 11.7272 11.7272 13.1953 13.1957 13.1977 13.1980 13.4200 13.4257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1603-0.0000 ( 3141 PWs) bands (ev): -32.4388 -32.4388 -32.3200 -32.3200 -16.9360 -16.9274 -16.6645 -16.6620 -16.0648 -16.0524 -15.6831 -15.6781 -13.6104 -13.5195 -13.3897 -13.3835 -13.2521 -13.2083 -13.1386 -13.0320 -12.9578 -12.8771 -12.7811 -12.6279 1.1219 1.1310 1.5005 1.5212 1.5992 1.6057 1.7388 1.7468 2.0746 2.0901 2.3485 2.3683 2.6456 2.6575 2.9442 2.9480 3.1296 3.1331 3.3763 3.3841 3.5865 3.5896 3.6235 3.6273 10.9541 10.9559 12.3014 12.3018 12.8835 12.8851 13.1368 13.1409 13.6615 13.6654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1603 0.1461 ( 3152 PWs) bands (ev): -32.4217 -32.4217 -32.3377 -32.3377 -16.9057 -16.8986 -16.7113 -16.7086 -15.9972 -15.9859 -15.7228 -15.7209 -13.6100 -13.5214 -13.4452 -13.4189 -13.2554 -13.2119 -13.1119 -13.0378 -12.8823 -12.8596 -12.7864 -12.6571 1.2372 1.2453 1.4490 1.4651 1.6077 1.6145 1.8474 1.8702 2.0703 2.0792 2.2194 2.2264 2.6457 2.6564 2.8697 2.8794 3.1619 3.1698 3.2881 3.2935 3.5955 3.6012 3.6312 3.6372 11.1910 11.1925 12.3008 12.3026 12.7014 12.7041 13.1668 13.1687 13.5953 13.6010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1603-0.2923 ( 3162 PWs) bands (ev): -32.3799 -32.3799 -32.3799 -32.3799 -16.8187 -16.8187 -16.8112 -16.8112 -15.8477 -15.8477 -15.8390 -15.8390 -13.5821 -13.5821 -13.4671 -13.4671 -13.1925 -13.1925 -13.1039 -13.1039 -12.8257 -12.8257 -12.7380 -12.7380 1.3901 1.3901 1.4116 1.4116 1.7579 1.7579 1.7803 1.7803 2.0770 2.0770 2.1013 2.1013 2.7141 2.7141 2.7282 2.7282 3.1967 3.1967 3.2173 3.2173 3.6130 3.6130 3.6289 3.6289 11.7432 11.7432 11.7451 11.7451 13.0076 13.0077 13.0126 13.0126 13.6066 13.6093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3207-0.0000 ( 3137 PWs) bands (ev): -32.4306 -32.4306 -32.3202 -32.3202 -16.8424 -16.8340 -16.6806 -16.6761 -16.3517 -16.3441 -15.8905 -15.8822 -13.5477 -13.4710 -13.3872 -13.3340 -13.2033 -13.1317 -13.1085 -13.0234 -12.8089 -12.7722 -12.4661 -12.4130 1.1590 1.1648 1.6224 1.6230 1.6861 1.6927 1.7087 1.7227 2.0190 2.0297 2.3263 2.3443 2.5803 2.5877 2.6450 2.6531 3.1098 3.1128 3.3099 3.3224 3.5279 3.5314 3.6271 3.6447 11.0564 11.0577 12.3764 12.3788 12.9947 13.0016 13.2175 13.2251 13.5908 13.5933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3207 0.1461 ( 3156 PWs) bands (ev): -32.4147 -32.4147 -32.3366 -32.3366 -16.8664 -16.8605 -16.7416 -16.7384 -16.2203 -16.2137 -15.9047 -15.9002 -13.5423 -13.4871 -13.4452 -13.3872 -13.2036 -13.1449 -13.0838 -13.0600 -12.7234 -12.6873 -12.5083 -12.4572 1.2357 1.2391 1.4969 1.5062 1.6512 1.6650 1.9051 1.9275 2.0871 2.0982 2.2276 2.2407 2.5275 2.5368 2.5845 2.5954 3.1321 3.1396 3.2459 3.2617 3.5597 3.5660 3.6172 3.6362 11.2595 11.2607 12.2066 12.2084 12.8910 12.8944 13.0212 13.0252 13.6177 13.6210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3207-0.2923 ( 3154 PWs) bands (ev): -32.3758 -32.3758 -32.3758 -32.3758 -16.8431 -16.8431 -16.8328 -16.8328 -16.0145 -16.0145 -16.0035 -16.0035 -13.5298 -13.5298 -13.4739 -13.4739 -13.1540 -13.1540 -13.0709 -13.0709 -12.6185 -12.6185 -12.5502 -12.5502 1.3589 1.3589 1.3755 1.3755 1.8279 1.8279 1.8552 1.8552 2.1533 2.1533 2.1708 2.1708 2.4952 2.4952 2.5116 2.5116 3.1623 3.1623 3.1845 3.1845 3.5974 3.5974 3.6155 3.6155 11.7385 11.7385 11.7397 11.7397 12.8749 12.8749 12.8776 12.8776 13.7299 13.7385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 3138 PWs) bands (ev): -32.4203 -32.4203 -32.3031 -32.3031 -16.8861 -16.8840 -16.7276 -16.7268 -15.8123 -15.8113 -15.6714 -15.6706 -13.6388 -13.6348 -13.4834 -13.4754 -13.3130 -13.3009 -13.1406 -13.0983 -13.0398 -13.0355 -12.9079 -12.8469 1.3018 1.3103 1.5967 1.6038 1.7036 1.7185 1.9342 1.9343 1.9467 1.9517 2.1896 2.2044 2.4765 2.4955 3.0519 3.0585 3.1047 3.1120 3.1240 3.1332 3.3558 3.3612 3.5744 3.5792 11.7560 11.7585 12.4410 12.4438 12.7169 12.7187 13.4690 13.4730 13.4744 13.4809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1461 ( 3150 PWs) bands (ev): -32.4034 -32.4034 -32.3205 -32.3205 -16.8512 -16.8491 -16.7337 -16.7335 -15.8120 -15.8118 -15.7049 -15.7048 -13.6698 -13.6624 -13.5093 -13.4947 -13.3621 -13.3199 -13.0693 -13.0592 -12.9881 -12.9754 -12.9082 -12.8769 1.3664 1.3776 1.4355 1.4379 1.6289 1.6398 2.0437 2.0548 2.0747 2.0754 2.1656 2.1680 2.5993 2.6130 2.8904 2.8993 3.0536 3.0624 3.1670 3.1821 3.3413 3.3539 3.5453 3.5498 11.8893 11.8911 12.3297 12.3313 12.8823 12.8847 13.3332 13.3361 13.5229 13.5233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2923 ( 3190 PWs) bands (ev): -32.3622 -32.3622 -32.3622 -32.3622 -16.7811 -16.7811 -16.7743 -16.7743 -15.7778 -15.7778 -15.7728 -15.7728 -13.7019 -13.7019 -13.5352 -13.5352 -13.3017 -13.3017 -13.0817 -13.0817 -12.9425 -12.9425 -12.8751 -12.8751 1.3404 1.3404 1.3611 1.3611 1.8273 1.8273 1.8353 1.8353 2.2060 2.2060 2.2222 2.2222 2.7646 2.7646 2.7696 2.7696 3.0217 3.0217 3.0507 3.0507 3.4448 3.4448 3.4707 3.4707 12.1139 12.1139 12.1156 12.1156 13.1849 13.1849 13.1906 13.1906 13.5541 13.5542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1603-0.0000 ( 3153 PWs) bands (ev): -32.4155 -32.4155 -32.3031 -32.3031 -16.8852 -16.8835 -16.6937 -16.6877 -16.0641 -16.0487 -15.7286 -15.7242 -13.7422 -13.6002 -13.4151 -13.4088 -13.3791 -13.2363 -13.1436 -13.0095 -12.9658 -12.8788 -12.7742 -12.6642 1.3222 1.3320 1.4382 1.4450 1.7197 1.7398 1.7555 1.7706 1.9252 1.9417 2.1703 2.1889 2.6980 2.7208 2.8060 2.8183 2.9578 2.9642 3.3360 3.3479 3.3943 3.3963 3.6715 3.6778 11.7530 11.7547 12.5447 12.5455 12.8334 12.8368 13.3611 13.3678 13.7803 13.7879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1603 0.1461 ( 3157 PWs) bands (ev): -32.3993 -32.3993 -32.3197 -32.3197 -16.8540 -16.8519 -16.7179 -16.7138 -16.0200 -16.0040 -15.7867 -15.7830 -13.7454 -13.6016 -13.4794 -13.3901 -13.3251 -13.2498 -13.0823 -13.0561 -12.9334 -12.8369 -12.8079 -12.6895 1.2938 1.2951 1.4048 1.4130 1.5863 1.5946 1.9208 1.9405 2.0747 2.0893 2.1548 2.1724 2.6703 2.6717 2.7836 2.7919 2.9526 2.9630 3.2205 3.2377 3.4689 3.4708 3.6453 3.6518 11.8697 11.8717 12.4231 12.4245 12.9164 12.9199 13.1524 13.1554 13.6839 13.6877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1603-0.2923 ( 3164 PWs) bands (ev): -32.3597 -32.3597 -32.3597 -32.3597 -16.7858 -16.7858 -16.7760 -16.7760 -15.9121 -15.9121 -15.8992 -15.8992 -13.6536 -13.6536 -13.5227 -13.5227 -13.1933 -13.1933 -13.0878 -13.0878 -12.8584 -12.8584 -12.7732 -12.7732 1.2770 1.2770 1.2961 1.2961 1.7965 1.7965 1.8093 1.8093 2.1885 2.1885 2.2025 2.2025 2.6696 2.6696 2.6862 2.6862 3.0567 3.0567 3.0799 3.0799 3.5619 3.5619 3.5755 3.5755 12.1330 12.1330 12.1358 12.1358 13.0350 13.0351 13.0401 13.0402 13.6327 13.6354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3207-0.0000 ( 3179 PWs) bands (ev): -32.4075 -32.4075 -32.3032 -32.3032 -16.8821 -16.8814 -16.6184 -16.6140 -16.3236 -16.3162 -15.9211 -15.9147 -13.7234 -13.6437 -13.4193 -13.4140 -13.3516 -13.2121 -13.1130 -12.8899 -12.8208 -12.7427 -12.4513 -12.3992 1.2443 1.2510 1.3720 1.3813 1.6645 1.6700 1.7564 1.7645 1.8101 1.8142 2.1280 2.1380 2.5985 2.6069 2.8256 2.8381 2.9769 2.9888 3.2676 3.2739 3.5859 3.6026 3.7438 3.7470 11.7658 11.7669 12.6631 12.6654 12.8274 12.8330 13.2030 13.2085 13.6724 13.6834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3207 0.1461 ( 3162 PWs) bands (ev): -32.3924 -32.3924 -32.3187 -32.3187 -16.8570 -16.8558 -16.6943 -16.6911 -16.2271 -16.2179 -15.9727 -15.9673 -13.7230 -13.6565 -13.3976 -13.3189 -13.2902 -13.2193 -13.1093 -13.0279 -12.7485 -12.7023 -12.5168 -12.4624 1.1794 1.1836 1.4138 1.4188 1.5086 1.5253 1.8472 1.8554 1.9858 1.9923 2.1589 2.1657 2.5827 2.5847 2.7170 2.7290 3.0072 3.0225 3.2096 3.2186 3.6165 3.6308 3.7278 3.7322 11.8674 11.8686 12.4967 12.4992 12.8909 12.8959 12.9726 12.9781 13.6822 13.6866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3207-0.2923 ( 3154 PWs) bands (ev): -32.3557 -32.3557 -32.3557 -32.3557 -16.7977 -16.7977 -16.7823 -16.7823 -16.0923 -16.0923 -16.0754 -16.0754 -13.5858 -13.5858 -13.5245 -13.5245 -13.1455 -13.1455 -13.0552 -13.0552 -12.6755 -12.6755 -12.5957 -12.5957 1.2092 1.2092 1.2227 1.2227 1.7551 1.7551 1.7691 1.7691 2.1223 2.1223 2.1299 2.1299 2.6066 2.6066 2.6239 2.6239 3.0806 3.0806 3.0994 3.0994 3.6782 3.6782 3.6917 3.6917 12.1472 12.1472 12.1503 12.1503 12.9036 12.9036 12.9080 12.9080 13.6915 13.6973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3160 PWs) bands (ev): -32.4015 -32.4015 -32.2894 -32.2894 -17.0563 -17.0555 -16.4266 -16.4256 -15.9667 -15.9657 -15.6624 -15.6622 -13.7609 -13.7571 -13.4782 -13.4716 -13.3607 -13.3428 -13.1918 -13.1680 -13.0903 -13.0838 -12.7895 -12.7671 1.3818 1.3841 1.4619 1.4644 1.7444 1.7491 1.8875 1.8894 2.2357 2.2405 2.3534 2.3545 2.4640 2.4692 2.7880 2.7898 2.8720 2.8750 2.9959 2.9987 3.3580 3.3597 3.4484 3.4510 12.1900 12.1901 12.3211 12.3220 12.8259 12.8276 13.3715 13.3737 13.9952 13.9983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1461 ( 3168 PWs) bands (ev): -32.3853 -32.3853 -32.3060 -32.3060 -16.9755 -16.9747 -16.5274 -16.5272 -15.9323 -15.9321 -15.7069 -15.7068 -13.6886 -13.6855 -13.5340 -13.5255 -13.3910 -13.3726 -13.1057 -13.1039 -13.0337 -13.0337 -12.8662 -12.8518 1.3292 1.3304 1.5218 1.5278 1.6710 1.6781 1.9179 1.9182 2.2357 2.2384 2.4257 2.4273 2.5742 2.5838 2.6502 2.6540 2.9654 2.9715 3.0210 3.0257 3.2323 3.2370 3.3866 3.3885 12.2070 12.2075 12.3005 12.3009 13.0493 13.0507 13.4352 13.4401 13.6572 13.6617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2923 ( 3158 PWs) bands (ev): -32.3458 -32.3458 -32.3458 -32.3458 -16.7655 -16.7655 -16.7622 -16.7622 -15.8221 -15.8221 -15.8203 -15.8203 -13.6596 -13.6596 -13.5789 -13.5789 -13.2563 -13.2563 -13.1293 -13.1293 -12.9955 -12.9955 -12.9436 -12.9436 1.3698 1.3698 1.3794 1.3794 1.8571 1.8571 1.8603 1.8603 2.2728 2.2728 2.2771 2.2771 2.7602 2.7602 2.7811 2.7811 2.9392 2.9392 2.9397 2.9397 3.2259 3.2259 3.2410 3.2410 12.2495 12.2495 12.2502 12.2502 13.2876 13.2877 13.2895 13.2895 13.8813 13.8816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1603-0.0000 ( 3166 PWs) bands (ev): -32.3967 -32.3967 -32.2894 -32.2894 -17.0505 -17.0499 -16.4179 -16.4139 -16.1131 -16.0881 -15.7787 -15.7734 -13.8840 -13.7422 -13.5562 -13.5476 -13.3576 -13.2459 -13.1701 -13.0253 -12.8954 -12.7767 -12.7381 -12.6836 1.2070 1.2095 1.3455 1.3602 1.7729 1.7817 1.8310 1.8401 2.0136 2.0140 2.1221 2.1475 2.7174 2.7238 2.8137 2.8375 2.8818 2.8960 3.1734 3.1848 3.3348 3.3521 3.6446 3.6512 12.0118 12.0132 12.5992 12.6000 12.8491 12.8530 13.3633 13.3680 13.7214 13.7317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1603 0.1461 ( 3157 PWs) bands (ev): -32.3812 -32.3812 -32.3053 -32.3053 -16.9706 -16.9698 -16.5237 -16.5212 -16.0762 -16.0526 -15.8330 -15.8312 -13.8166 -13.6679 -13.4989 -13.4279 -13.3731 -13.2815 -13.1137 -13.0536 -12.9350 -12.8699 -12.7803 -12.7097 1.1938 1.1956 1.4653 1.4823 1.6173 1.6255 1.8506 1.8642 2.0230 2.0247 2.2594 2.2788 2.5355 2.5457 2.8186 2.8254 2.9283 2.9446 3.2257 3.2481 3.3085 3.3203 3.5926 3.5993 12.1010 12.1025 12.5117 12.5128 12.9232 12.9251 13.3300 13.3354 13.6088 13.6117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1603-0.2923 ( 3156 PWs) bands (ev): -32.3434 -32.3434 -32.3434 -32.3434 -16.7630 -16.7630 -16.7582 -16.7582 -15.9636 -15.9636 -15.9493 -15.9493 -13.6274 -13.6274 -13.4986 -13.4986 -13.2143 -13.2143 -13.1397 -13.1397 -12.9046 -12.9046 -12.8342 -12.8342 1.3151 1.3151 1.3261 1.3261 1.7531 1.7531 1.7682 1.7682 2.1206 2.1206 2.1408 2.1408 2.6491 2.6491 2.6768 2.6768 3.0723 3.0723 3.1009 3.1009 3.4569 3.4569 3.4653 3.4653 12.3076 12.3076 12.3094 12.3094 13.0691 13.0691 13.0728 13.0728 13.9184 13.9197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3207-0.0000 ( 3174 PWs) bands (ev): -32.3888 -32.3888 -32.2895 -32.2895 -17.0412 -17.0409 -16.3964 -16.3929 -16.3083 -16.2992 -15.9348 -15.9327 -13.9338 -13.8521 -13.6233 -13.6003 -13.2971 -13.2293 -12.9726 -12.8733 -12.7508 -12.7162 -12.4384 -12.3896 0.9658 0.9684 1.1623 1.1704 1.5610 1.5696 1.8572 1.8622 1.9266 1.9311 2.2475 2.2741 2.6304 2.6344 2.7649 2.7794 3.0165 3.0225 3.2581 3.2657 3.4970 3.5052 3.8352 3.8388 12.0066 12.0080 12.7346 12.7396 12.7862 12.7878 13.3018 13.3032 13.4574 13.4639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3207 0.1461 ( 3170 PWs) bands (ev): -32.3744 -32.3744 -32.3042 -32.3042 -16.9627 -16.9622 -16.5177 -16.5152 -16.2615 -16.2514 -16.0067 -16.0029 -13.8267 -13.7540 -13.4748 -13.4507 -13.2873 -13.2599 -12.9950 -12.9426 -12.8089 -12.7702 -12.5155 -12.4685 1.0214 1.0230 1.2890 1.2973 1.5821 1.5847 1.6328 1.6361 1.9627 1.9637 2.3176 2.3298 2.5058 2.5219 2.7607 2.7682 3.0158 3.0276 3.2359 3.2459 3.5774 3.5838 3.8006 3.8041 12.1342 12.1354 12.6802 12.6827 12.7641 12.7659 13.0857 13.0898 13.5497 13.5509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3207-0.2923 ( 3172 PWs) bands (ev): -32.3394 -32.3394 -32.3394 -32.3394 -16.7600 -16.7600 -16.7519 -16.7519 -16.1519 -16.1519 -16.1411 -16.1411 -13.5473 -13.5473 -13.4878 -13.4878 -13.1758 -13.1758 -13.1306 -13.1306 -12.7124 -12.7124 -12.6641 -12.6641 1.2412 1.2412 1.2496 1.2496 1.5550 1.5550 1.5616 1.5616 2.0461 2.0461 2.0545 2.0545 2.6630 2.6630 2.6793 2.6793 3.1160 3.1160 3.1327 3.1327 3.7055 3.7055 3.7112 3.7112 12.4215 12.4215 12.4246 12.4246 12.8528 12.8528 12.8568 12.8568 13.9275 13.9289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2122 ev ! total energy = -345.98319186 Ry Harris-Foulkes estimate = -345.98319185 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.56813350 Ry hartree contribution = 93.14367126 Ry xc contribution = -63.29318155 Ry ewald contribution = -240.26554807 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CaF2.save init_run : 5.62s CPU 23.76s WALL ( 1 calls) electrons : 115.97s CPU 120.07s WALL ( 1 calls) Called by init_run: wfcinit : 2.46s CPU 4.25s WALL ( 1 calls) potinit : 0.47s CPU 2.89s WALL ( 1 calls) Called by electrons: c_bands : 103.44s CPU 104.59s WALL ( 10 calls) sum_band : 10.24s CPU 11.09s WALL ( 10 calls) v_of_rho : 0.32s CPU 1.70s WALL ( 11 calls) v_h : 0.07s CPU 0.10s WALL ( 11 calls) v_xc : 0.25s CPU 1.08s WALL ( 11 calls) newd : 1.46s CPU 2.10s WALL ( 11 calls) mix_rho : 0.56s CPU 1.67s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.15s WALL ( 756 calls) cegterg : 101.24s CPU 101.78s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.99s CPU 1.14s WALL ( 360 calls) addusdens : 0.42s CPU 0.49s WALL ( 10 calls) Called by *egterg: h_psi : 43.49s CPU 44.91s WALL ( 1941 calls) s_psi : 4.18s CPU 4.38s WALL ( 1941 calls) g_psi : 0.07s CPU 0.08s WALL ( 1545 calls) cdiaghg : 38.64s CPU 39.17s WALL ( 1905 calls) cegterg:over : 7.29s CPU 6.88s WALL ( 1545 calls) cegterg:upda : 1.11s CPU 1.59s WALL ( 1545 calls) cegterg:last : 0.52s CPU 0.62s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 34.52s CPU 35.24s WALL ( 1941 calls) h_psi:vnl : 8.91s CPU 9.55s WALL ( 1941 calls) add_vuspsi : 2.61s CPU 3.28s WALL ( 1941 calls) General routines calbec : 8.30s CPU 8.12s WALL ( 2301 calls) fft : 0.59s CPU 1.61s WALL ( 325 calls) ffts : 0.09s CPU 0.14s WALL ( 84 calls) fftw : 39.25s CPU 39.34s WALL ( 281908 calls) interpolate : 0.13s CPU 0.35s WALL ( 84 calls) Parallel routines fft_scatter : 26.45s CPU 24.80s WALL ( 282317 calls) PWSCF : 2m 8.70s CPU 3m 8.82s WALL This run was terminated on: 14:49:56 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=