Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:31:46 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 39 30 8 1501 1021 158 Max 40 31 9 1508 1035 163 Sum 1261 987 283 48125 32917 5161 bravais-lattice index = 14 lattice parameter (alat) = 7.0676 a.u. unit-cell volume = 780.9104 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 7.067575 celldm(2)= 1.338235 celldm(3)= 1.652941 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 1.338235 0.000000 ) a(3) = ( 0.000000 0.000000 1.652941 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.747253 -0.000000 ) b(3) = ( 0.000000 0.000000 0.604982 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6691176 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8264706 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6691176 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8264706 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6691176 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8264706 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6691176 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8264706 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 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 0.1512456), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.3024911), wk = 0.0071429 k( 4) = ( 0.0000000 0.1494505 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1494505 0.1512456), wk = 0.0285714 k( 6) = ( 0.0000000 0.1494505 -0.3024911), wk = 0.0142857 k( 7) = ( 0.0000000 0.2989011 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2989011 0.1512456), wk = 0.0285714 k( 9) = ( 0.0000000 0.2989011 -0.3024911), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1512456), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.3024911), wk = 0.0142857 k( 13) = ( 0.1428571 0.1494505 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1494505 0.1512456), wk = 0.0571429 k( 15) = ( 0.1428571 0.1494505 -0.3024911), wk = 0.0285714 k( 16) = ( 0.1428571 0.2989011 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2989011 0.1512456), wk = 0.0571429 k( 18) = ( 0.1428571 0.2989011 -0.3024911), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1512456), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.3024911), wk = 0.0142857 k( 22) = ( 0.2857143 0.1494505 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1494505 0.1512456), wk = 0.0571429 k( 24) = ( 0.2857143 0.1494505 -0.3024911), wk = 0.0285714 k( 25) = ( 0.2857143 0.2989011 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2989011 0.1512456), wk = 0.0571429 k( 27) = ( 0.2857143 0.2989011 -0.3024911), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1512456), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.3024911), wk = 0.0142857 k( 31) = ( 0.4285714 0.1494505 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1494505 0.1512456), wk = 0.0571429 k( 33) = ( 0.4285714 0.1494505 -0.3024911), wk = 0.0285714 k( 34) = ( 0.4285714 0.2989011 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2989011 0.1512456), wk = 0.0571429 k( 36) = ( 0.4285714 0.2989011 -0.3024911), 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: 48125 G-vectors FFT dimensions: ( 36, 48, 60) Smooth grid: 32917 G-vectors FFT dimensions: ( 32, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 280, 56) NL pseudopotentials 0.26 Mb ( 140, 124) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1503) G-vector shells 0.01 Mb ( 747) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 280, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.21 Mb ( 124, 2, 56) Arrays for rho mixing 0.42 Mb ( 3456, 8) Initial potential from superposition of free atoms starting charge 45.99924, renormalised to 46.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 59.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.82E-05, avg # of iterations = 3.7 total cpu time spent up to now is 15.4 secs total energy = -328.79210463 Ry Harris-Foulkes estimate = -328.80512277 Ry estimated scf accuracy < 0.05570143 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.0 secs total energy = -328.79335333 Ry Harris-Foulkes estimate = -328.79908174 Ry estimated scf accuracy < 0.02719723 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.91E-05, avg # of iterations = 1.5 total cpu time spent up to now is 24.1 secs total energy = -328.79394938 Ry Harris-Foulkes estimate = -328.79617019 Ry estimated scf accuracy < 0.01084378 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 1.1 total cpu time spent up to now is 28.1 secs total energy = -328.79455794 Ry Harris-Foulkes estimate = -328.79464789 Ry estimated scf accuracy < 0.00040761 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.86E-07, avg # of iterations = 3.4 total cpu time spent up to now is 33.8 secs total energy = -328.79463984 Ry Harris-Foulkes estimate = -328.79464976 Ry estimated scf accuracy < 0.00004344 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 38.2 secs total energy = -328.79464553 Ry Harris-Foulkes estimate = -328.79464510 Ry estimated scf accuracy < 0.00000510 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 42.8 secs total energy = -328.79464600 Ry Harris-Foulkes estimate = -328.79464613 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 47.8 secs total energy = -328.79464610 Ry Harris-Foulkes estimate = -328.79464613 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 52.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -7.6147 -7.6147 -6.3629 -6.3629 -4.0494 -4.0494 -3.6608 -3.6608 1.7404 1.7404 2.7458 2.7458 3.0366 3.0366 3.5438 3.5438 4.2553 4.2553 4.6360 4.6360 4.6873 4.6873 4.6941 4.6941 4.9292 4.9292 5.3314 5.3314 5.4361 5.4361 5.4906 5.4906 5.5251 5.5251 5.6230 5.6230 5.7143 5.7143 6.5063 6.5063 6.5966 6.5966 8.9619 8.9619 9.1143 9.1143 9.3602 9.3602 10.0150 10.0150 11.0189 11.0189 11.8987 11.8988 12.0240 12.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1512 ( 4129 PWs) bands (ev): -7.4706 -7.4706 -6.6043 -6.6043 -3.9369 -3.9369 -3.6787 -3.6787 1.7024 1.7024 2.3330 2.3330 3.3970 3.3970 3.8004 3.8004 4.0529 4.0529 4.6168 4.6168 4.6314 4.6314 4.8614 4.8614 5.3210 5.3210 5.3878 5.3878 5.5030 5.5030 5.5457 5.5457 5.5778 5.5778 5.6966 5.6966 5.7386 5.7386 6.3630 6.3630 6.6749 6.6749 8.0705 8.0705 9.0787 9.0787 9.3217 9.3217 9.3652 9.3652 10.4472 10.4472 12.2409 12.2409 12.5956 12.5956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 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 0.0000-0.3025 ( 4126 PWs) bands (ev): -7.0815 -7.0815 -7.0815 -7.0815 -3.7646 -3.7646 -3.7646 -3.7646 1.8252 1.8252 1.8252 1.8252 3.8825 3.8825 3.8825 3.8825 4.6059 4.6059 4.6059 4.6059 4.6911 4.6911 4.6911 4.6911 5.0910 5.0910 5.0910 5.0910 5.5523 5.5523 5.5523 5.5523 5.8234 5.8234 5.8234 5.8234 6.0225 6.0225 6.0225 6.0225 7.1331 7.1331 7.1331 7.1331 9.2100 9.2100 9.2100 9.2100 9.4106 9.4106 9.4106 9.4106 12.9413 12.9413 12.9413 12.9413 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 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 0.1495-0.0000 ( 4125 PWs) bands (ev): -7.4639 -7.4639 -6.3895 -6.3895 -4.1136 -4.1136 -3.9612 -3.9612 1.9512 1.9512 2.3993 2.3993 2.5527 2.5527 4.2763 4.2763 4.3300 4.3300 4.5287 4.5287 4.7345 4.7345 4.8822 4.8822 5.1528 5.1528 5.4500 5.4500 5.4829 5.4829 5.4934 5.4934 5.6347 5.6347 5.6604 5.6604 5.7886 5.7886 6.8232 6.8232 6.9698 6.9698 8.7275 8.7275 8.8360 8.8360 9.0954 9.0954 9.7994 9.7994 10.0429 10.0429 12.1878 12.1879 12.5318 12.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1495 0.1512 ( 4118 PWs) bands (ev): -7.3298 -7.3298 -6.5738 -6.5738 -4.1274 -4.1274 -3.9470 -3.9470 1.8359 1.8359 2.3545 2.3545 3.0634 3.0634 4.2495 4.2495 4.3502 4.3502 4.4823 4.4823 4.5444 4.5444 5.1070 5.1070 5.2126 5.2126 5.4178 5.4178 5.5236 5.5236 5.5487 5.5487 5.6486 5.6486 5.7562 5.7562 5.8379 5.8379 6.6520 6.6520 6.9340 6.9340 8.1438 8.1438 8.7106 8.7106 8.8871 8.8871 9.2228 9.2228 10.5795 10.5795 12.3264 12.3264 12.5517 12.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9722 0.9722 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 0.1495-0.3025 ( 4104 PWs) bands (ev): -6.9770 -6.9770 -6.9770 -6.9770 -4.0376 -4.0376 -4.0376 -4.0376 2.0154 2.0154 2.0154 2.0154 3.9194 3.9194 3.9194 3.9194 4.4024 4.4024 4.4024 4.4024 4.8733 4.8733 4.8733 4.8733 5.3081 5.3081 5.3081 5.3081 5.5525 5.5525 5.5525 5.5525 5.7499 5.7499 5.7499 5.7499 6.2195 6.2195 6.2195 6.2195 7.0224 7.0224 7.0224 7.0224 8.7962 8.7962 8.7962 8.7962 9.8895 9.8895 9.8895 9.8895 12.8362 12.8362 12.8362 12.8362 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 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 0.2989-0.0000 ( 4126 PWs) bands (ev): -7.0618 -7.0618 -6.6067 -6.6067 -4.3081 -4.3081 -4.2716 -4.2716 1.5291 1.5291 1.7984 1.7984 3.8947 3.8947 4.2050 4.2050 4.2987 4.2987 4.4315 4.4315 4.8118 4.8118 5.2879 5.2879 5.3455 5.3455 5.4389 5.4389 5.5358 5.5358 5.6274 5.6274 5.6415 5.6415 5.7495 5.7495 6.4417 6.4417 7.5139 7.5139 7.5968 7.5968 7.8633 7.8633 8.3160 8.3160 8.5931 8.5931 9.3714 9.3714 9.7743 9.7743 11.9623 11.9623 12.4070 12.4071 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2989 0.1512 ( 4119 PWs) bands (ev): -6.9706 -6.9706 -6.6351 -6.6351 -4.4483 -4.4483 -4.3320 -4.3320 1.7902 1.7902 2.2723 2.2723 3.4344 3.4344 4.2020 4.2020 4.2646 4.2646 4.2931 4.2931 4.9973 4.9973 5.3139 5.3139 5.3988 5.3988 5.4351 5.4351 5.5304 5.5304 5.6195 5.6195 5.7094 5.7094 5.9394 5.9394 6.5358 6.5358 7.1284 7.1284 7.3743 7.3743 7.6202 7.6202 7.9731 7.9731 8.2191 8.2191 9.8013 9.8013 10.3619 10.3619 11.8695 11.8695 12.4220 12.4220 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 0.1212 0.1212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2989-0.3025 ( 4128 PWs) bands (ev): -6.7716 -6.7716 -6.7716 -6.7716 -4.4875 -4.4875 -4.4875 -4.4875 2.4744 2.4744 2.4744 2.4744 3.4472 3.4472 3.4472 3.4472 4.2192 4.2192 4.2192 4.2192 5.2548 5.2548 5.2548 5.2548 5.4283 5.4283 5.4283 5.4283 5.5566 5.5566 5.5566 5.5566 6.1958 6.1958 6.1958 6.1958 6.7801 6.7801 6.7801 6.7801 6.9394 6.9394 6.9394 6.9394 7.8930 7.8930 7.8930 7.8930 10.5184 10.5184 10.5184 10.5184 12.2301 12.2301 12.2301 12.2301 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 k = 0.1429-0.0000-0.0000 ( 4105 PWs) bands (ev): -7.5059 -7.5059 -6.3514 -6.3514 -3.9809 -3.9809 -3.6252 -3.6252 1.9084 1.9084 2.7319 2.7319 2.9618 2.9618 3.4519 3.4519 4.0921 4.0921 4.2797 4.2797 4.6111 4.6111 4.7929 4.7929 4.9366 4.9366 5.1549 5.1549 5.3704 5.3704 5.4893 5.4893 5.5550 5.5550 5.6080 5.6080 5.8427 5.8427 6.2583 6.2583 6.7332 6.7332 8.4677 8.4677 8.5487 8.5487 8.8759 8.8759 10.0348 10.0348 10.9211 10.9211 12.0285 12.0285 12.7954 12.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.1512 ( 4113 PWs) bands (ev): -7.3687 -7.3687 -6.5649 -6.5649 -3.8931 -3.8931 -3.6498 -3.6498 1.8485 1.8485 2.3652 2.3652 3.3905 3.3905 3.5839 3.5839 4.0527 4.0527 4.2247 4.2247 4.5407 4.5407 4.9047 4.9047 4.9544 4.9544 5.3557 5.3557 5.4394 5.4394 5.5273 5.5273 5.6375 5.6375 5.7150 5.7150 5.8722 5.8722 6.2057 6.2057 6.8662 6.8662 7.9292 7.9292 8.5144 8.5144 8.6146 8.6146 9.6653 9.6653 10.4916 10.4916 12.2549 12.2549 13.0068 13.0068 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 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 = 0.1429-0.0000-0.3025 ( 4130 PWs) bands (ev): -7.0025 -7.0025 -7.0021 -7.0021 -3.7426 -3.7426 -3.7411 -3.7411 1.9169 1.9169 1.9317 1.9317 3.8226 3.8226 3.8280 3.8280 4.3021 4.3021 4.3182 4.3182 4.5238 4.5238 4.5670 4.5670 5.0019 5.0019 5.0790 5.0790 5.5168 5.5168 5.5592 5.5592 5.7199 5.7199 5.7205 5.7205 6.1172 6.1172 6.1324 6.1324 7.2788 7.2788 7.3518 7.3518 8.3744 8.3744 8.3809 8.3809 9.7326 9.7326 9.8424 9.8424 13.0536 13.0536 13.0655 13.0655 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 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 = 0.1429 0.1495-0.0000 ( 4119 PWs) bands (ev): -7.3616 -7.3616 -6.3729 -6.3729 -4.0490 -4.0490 -3.9023 -3.9023 2.0242 2.0242 2.4626 2.4626 2.6501 2.6501 3.9457 3.9457 4.2444 4.2444 4.3497 4.3497 4.6832 4.6832 4.8487 4.8487 4.9291 4.9291 5.3063 5.3063 5.4052 5.4052 5.4882 5.4882 5.5958 5.5958 5.6508 5.6508 5.9224 5.9224 6.4942 6.4942 7.1564 7.1564 7.8138 7.8138 8.3117 8.3117 9.0215 9.0215 9.9709 9.9709 10.2205 10.2205 12.6911 12.6911 13.0095 13.0096 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1495 0.1512 ( 4125 PWs) bands (ev): -7.2345 -7.2345 -6.5363 -6.5363 -4.0641 -4.0641 -3.9011 -3.9011 1.9240 1.9240 2.3996 2.3996 3.0277 3.0277 4.0590 4.0590 4.2236 4.2236 4.3021 4.3021 4.5851 4.5851 4.9423 4.9423 4.9940 4.9940 5.3048 5.3048 5.4407 5.4407 5.5439 5.5439 5.6326 5.6326 5.7290 5.7290 5.9629 5.9629 6.4145 6.4145 7.1300 7.1300 7.6822 7.6822 8.0787 8.0787 8.5638 8.5638 9.7347 9.7347 10.5741 10.5741 12.4743 12.4743 13.1832 13.1832 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1495-0.3025 ( 4106 PWs) bands (ev): -6.9044 -6.9044 -6.9040 -6.9040 -3.9897 -3.9897 -3.9885 -3.9885 2.0529 2.0529 2.0666 2.0666 3.7895 3.7895 3.7984 3.7984 4.2436 4.2436 4.2584 4.2584 4.8209 4.8209 4.8315 4.8315 5.1290 5.1290 5.1904 5.1904 5.4923 5.4923 5.5216 5.5216 5.6507 5.6507 5.6571 5.6571 6.3128 6.3128 6.3161 6.3161 7.0264 7.0264 7.0780 7.0780 8.1940 8.1940 8.1955 8.1955 10.1293 10.1293 10.2069 10.2069 12.9928 12.9928 13.0017 13.0017 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 0.4670 0.4670 0.4385 0.4385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2989-0.0000 ( 4128 PWs) bands (ev): -6.9814 -6.9814 -6.5635 -6.5635 -4.2367 -4.2367 -4.2085 -4.2085 1.6643 1.6643 1.9457 1.9457 3.6745 3.6745 4.1178 4.1178 4.1436 4.1436 4.4200 4.4200 4.7062 4.7062 5.1391 5.1391 5.1682 5.1682 5.3270 5.3270 5.4953 5.4953 5.5674 5.5674 5.6456 5.6456 5.7220 5.7220 6.2021 6.2021 6.6992 6.6992 7.0014 7.0014 7.6180 7.6180 8.0801 8.0801 8.9817 8.9817 9.7383 9.7383 10.1061 10.1061 12.7345 12.7345 13.0874 13.0874 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2989 0.1512 ( 4119 PWs) bands (ev): -6.8966 -6.8966 -6.5899 -6.5899 -4.3607 -4.3607 -4.2633 -4.2633 1.8807 1.8807 2.3369 2.3369 3.2759 3.2759 3.9017 3.9017 4.2188 4.2188 4.3655 4.3655 4.9833 4.9833 5.1894 5.1894 5.3024 5.3024 5.3722 5.3722 5.4420 5.4420 5.5541 5.5541 5.6694 5.6694 5.8377 5.8377 6.0810 6.0810 6.6960 6.6960 6.9250 6.9250 7.5841 7.5841 7.8238 7.8238 8.4405 8.4405 10.0766 10.0766 10.3311 10.3311 12.4666 12.4666 12.9448 12.9448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2989-0.3025 ( 4108 PWs) bands (ev): -6.7140 -6.7140 -6.7138 -6.7138 -4.3996 -4.3996 -4.3991 -4.3991 2.4576 2.4576 2.4685 2.4685 3.2433 3.2433 3.2533 3.2533 4.3009 4.3009 4.3049 4.3049 5.2285 5.2285 5.2485 5.2485 5.3530 5.3530 5.3818 5.3818 5.4787 5.4787 5.5084 5.5084 5.7891 5.7891 5.8066 5.8066 6.4821 6.4821 6.4971 6.4971 7.0633 7.0633 7.0977 7.0977 7.7390 7.7390 7.7417 7.7417 10.4955 10.4955 10.5204 10.5204 12.6013 12.6013 12.6018 12.6018 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 k = 0.2857-0.0000-0.0000 ( 4097 PWs) bands (ev): -7.2113 -7.2113 -6.3664 -6.3664 -3.8089 -3.8089 -3.5531 -3.5531 2.2963 2.2963 2.4573 2.4573 2.5808 2.5808 3.3552 3.3552 3.8825 3.8825 4.2616 4.2616 4.3506 4.3506 4.4278 4.4278 4.6730 4.6730 5.3298 5.3298 5.4957 5.4957 5.5580 5.5580 5.6176 5.6176 5.6524 5.6524 5.8530 5.8530 6.0064 6.0064 6.9404 6.9404 7.2411 7.2411 7.8317 7.8317 8.2571 8.2571 9.7266 9.7266 10.5427 10.5427 11.5242 11.5242 13.0907 13.0907 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 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1512 ( 4116 PWs) bands (ev): -7.0983 -7.0983 -6.5005 -6.5005 -3.7853 -3.7853 -3.5962 -3.5962 2.2158 2.2158 2.3111 2.3111 2.5849 2.5849 3.7578 3.7578 3.8125 3.8125 4.0854 4.0854 4.2014 4.2014 4.7518 4.7518 5.0989 5.0989 5.2411 5.2411 5.4282 5.4282 5.4757 5.4757 5.6796 5.6796 5.7532 5.7532 5.8692 5.8692 6.0234 6.0234 7.0924 7.0924 7.2757 7.2757 7.3198 7.3198 8.1244 8.1244 9.9673 9.9673 10.3239 10.3239 11.5540 11.5540 13.2766 13.2766 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 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.3025 ( 4112 PWs) bands (ev): -6.8108 -6.8108 -6.8101 -6.8101 -3.7006 -3.7006 -3.6979 -3.6979 2.0631 2.0631 2.1108 2.1108 3.1455 3.1455 3.1727 3.1727 4.0942 4.0942 4.1192 4.1192 4.6635 4.6635 4.6933 4.6933 5.2228 5.2228 5.2910 5.2910 5.4579 5.4579 5.4596 5.4596 5.5905 5.5905 5.6220 5.6220 6.0700 6.0700 6.0861 6.0861 6.9799 6.9799 7.0424 7.0424 7.6162 7.6162 7.6205 7.6205 10.1355 10.1355 10.2168 10.2168 12.2092 12.2092 12.2523 12.2523 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 k = 0.2857 0.1495-0.0000 ( 4108 PWs) bands (ev): -7.0881 -7.0881 -6.3680 -6.3680 -3.8901 -3.8901 -3.7719 -3.7719 2.1589 2.1589 2.4702 2.4702 2.7825 2.7825 3.4062 3.4062 3.9188 3.9188 4.1584 4.1584 4.4055 4.4055 4.5102 4.5102 4.8237 4.8237 5.2845 5.2845 5.4149 5.4149 5.4781 5.4781 5.5756 5.5756 5.6370 5.6370 5.9058 5.9058 6.1148 6.1148 6.8628 6.8628 7.2490 7.2490 7.5984 7.5984 8.4821 8.4821 9.8959 9.8959 10.4681 10.4681 12.3809 12.3809 13.4912 13.4912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1495 0.1512 ( 4118 PWs) bands (ev): -6.9849 -6.9849 -6.4716 -6.4716 -3.9122 -3.9122 -3.7997 -3.7997 1.9928 1.9928 2.4255 2.4255 2.8298 2.8298 3.5694 3.5694 3.9194 3.9194 4.1940 4.1940 4.4630 4.4630 4.6148 4.6148 5.0162 5.0162 5.3024 5.3024 5.4051 5.4051 5.5148 5.5148 5.6156 5.6156 5.7300 5.7300 5.9047 5.9047 6.1732 6.1732 6.7034 6.7034 7.1995 7.1995 7.4210 7.4210 8.4235 8.4235 10.1847 10.1847 10.3687 10.3687 12.0449 12.0449 13.0057 13.0057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1495-0.3025 ( 4092 PWs) bands (ev): -6.7297 -6.7297 -6.7291 -6.7291 -3.8804 -3.8804 -3.8783 -3.8783 2.0200 2.0200 2.0505 2.0505 3.3469 3.3469 3.3529 3.3529 4.0571 4.0571 4.0721 4.0721 4.6785 4.6785 4.6797 4.6797 5.2522 5.2522 5.3371 5.3371 5.4371 5.4371 5.4502 5.4502 5.6109 5.6109 5.6485 5.6485 6.1560 6.1560 6.1920 6.1920 6.7370 6.7370 6.7670 6.7670 7.8257 7.8257 7.8626 7.8626 10.3149 10.3149 10.3881 10.3881 12.2332 12.2332 12.2543 12.2543 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 k = 0.2857 0.2989-0.0000 ( 4128 PWs) bands (ev): -6.7775 -6.7775 -6.4747 -6.4747 -4.0695 -4.0695 -4.0587 -4.0587 2.0167 2.0167 2.3594 2.3594 3.2291 3.2291 3.5399 3.5399 3.7398 3.7398 4.3449 4.3449 4.4630 4.4630 4.5063 4.5063 4.8563 4.8563 5.1146 5.1146 5.4035 5.4035 5.5008 5.5008 5.5468 5.5468 5.6480 5.6480 5.9444 5.9444 6.0061 6.0061 6.7156 6.7156 6.7815 6.7815 8.2659 8.2659 9.1143 9.1143 10.1092 10.1092 10.4453 10.4453 13.4705 13.4705 13.7534 13.7534 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 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2989 0.1512 ( 4115 PWs) bands (ev): -6.7124 -6.7124 -6.4923 -6.4923 -4.1486 -4.1486 -4.1001 -4.1001 2.0113 2.0113 2.4793 2.4793 2.8925 2.8925 3.4123 3.4123 3.8932 3.8932 4.2541 4.2541 4.7276 4.7276 4.7808 4.7808 5.0802 5.0802 5.1449 5.1449 5.4194 5.4194 5.5041 5.5041 5.5894 5.5894 5.6502 5.6502 5.8594 5.8594 5.9887 5.9887 6.7087 6.7087 7.2192 7.2192 8.0851 8.0851 8.7718 8.7718 9.8701 9.8701 10.4279 10.4279 12.7268 12.7268 13.2820 13.2820 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2989-0.3025 ( 4120 PWs) bands (ev): -6.5782 -6.5782 -6.5779 -6.5779 -4.1847 -4.1847 -4.1839 -4.1839 2.2700 2.2700 2.2878 2.2878 2.8755 2.8755 2.8858 2.8858 4.3597 4.3597 4.3643 4.3643 4.7629 4.7629 4.7668 4.7668 5.2815 5.2815 5.3733 5.3733 5.4441 5.4441 5.4880 5.4880 5.6443 5.6443 5.6833 5.6833 5.8935 5.8935 5.8976 5.8976 7.2784 7.2784 7.3003 7.3003 7.8446 7.8446 7.8857 7.8857 10.1294 10.1294 10.1583 10.1583 12.6565 12.6565 12.6567 12.6567 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 k = 0.4286-0.0000-0.0000 ( 4112 PWs) bands (ev): -6.8308 -6.8308 -6.5142 -6.5142 -3.6245 -3.6245 -3.5301 -3.5301 1.9513 1.9513 2.1099 2.1099 3.0775 3.0775 3.4308 3.4308 3.7216 3.7216 3.8148 3.8148 4.1530 4.1530 4.3482 4.3482 4.9053 4.9053 5.2224 5.2224 5.5125 5.5125 5.5604 5.5604 5.6697 5.6697 5.7392 5.7392 5.8704 5.8704 6.1097 6.1097 6.6171 6.6171 7.1658 7.1658 7.2920 7.2920 7.5743 7.5743 9.5548 9.5548 9.9549 9.9549 11.4113 11.4113 11.9468 11.9468 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 k = 0.4286-0.0000 0.1512 ( 4125 PWs) bands (ev): -6.7698 -6.7698 -6.5420 -6.5420 -3.6656 -3.6656 -3.5901 -3.5901 1.9578 1.9578 2.0054 2.0054 2.8425 2.8425 3.3594 3.3594 3.8745 3.8745 4.0397 4.0397 4.5100 4.5100 4.8579 4.8579 4.9249 4.9249 5.2014 5.2014 5.4640 5.4640 5.5360 5.5360 5.6368 5.6368 5.7286 5.7286 5.7894 5.7894 5.8197 5.8197 6.4974 6.4974 6.6789 6.6789 7.4711 7.4711 7.7585 7.7585 9.9797 9.9797 10.0507 10.0507 11.5851 11.5851 12.2930 12.2930 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 k = 0.4286-0.0000-0.3025 ( 4104 PWs) bands (ev): -6.6397 -6.6397 -6.6388 -6.6388 -3.6796 -3.6796 -3.6762 -3.6762 1.8986 1.8986 1.9554 1.9554 3.0029 3.0029 3.0328 3.0328 4.0125 4.0125 4.0510 4.0510 5.0139 5.0139 5.0242 5.0242 5.3221 5.3221 5.3599 5.3599 5.4332 5.4332 5.4336 5.4336 5.5874 5.5874 5.6067 5.6067 5.7866 5.7866 5.8668 5.8668 6.2049 6.2049 6.2615 6.2615 7.5726 7.5726 7.6167 7.6167 10.2564 10.2564 10.2864 10.2864 11.8534 11.8534 11.9669 11.9669 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 k = 0.4286 0.1495-0.0000 ( 4098 PWs) bands (ev): -6.7449 -6.7449 -6.4761 -6.4761 -3.7330 -3.7330 -3.6850 -3.6850 2.1415 2.1415 2.1822 2.1822 2.9848 2.9848 3.2968 3.2968 3.6101 3.6101 3.8652 3.8652 4.2805 4.2805 4.3692 4.3692 5.0438 5.0438 5.1621 5.1621 5.4166 5.4166 5.5239 5.5239 5.5906 5.5906 5.6398 5.6398 5.7168 5.7168 5.7735 5.7735 6.6927 6.6927 6.8963 6.8963 7.5166 7.5166 7.8387 7.8387 10.0313 10.0313 10.3427 10.3427 12.3279 12.3279 12.8355 12.8355 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 k = 0.4286 0.1495 0.1512 ( 4107 PWs) bands (ev): -6.6900 -6.6900 -6.4966 -6.4966 -3.7710 -3.7710 -3.7299 -3.7299 1.7385 1.7385 2.2493 2.2493 2.9149 2.9149 3.4657 3.4657 3.5802 3.5802 4.0957 4.0957 4.5976 4.5976 4.6552 4.6552 4.9038 4.9038 5.1612 5.1612 5.4097 5.4097 5.5182 5.5182 5.5686 5.5686 5.6823 5.6823 5.7209 5.7209 5.8052 5.8052 6.3868 6.3868 7.1733 7.1733 7.5244 7.5244 8.0647 8.0647 9.8944 9.8944 10.5564 10.5564 11.9496 11.9496 12.4281 12.4281 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1495-0.3025 ( 4098 PWs) bands (ev): -6.5763 -6.5763 -6.5755 -6.5755 -3.7932 -3.7932 -3.7906 -3.7906 1.7681 1.7681 1.7979 1.7979 3.2626 3.2626 3.3007 3.3007 3.8240 3.8240 3.9008 3.9008 4.7106 4.7106 4.7538 4.7538 5.3146 5.3146 5.3290 5.3290 5.4598 5.4598 5.4872 5.4872 5.6243 5.6243 5.6267 5.6267 5.7671 5.7671 5.7764 5.7764 6.6035 6.6035 6.6062 6.6062 7.9098 7.9098 7.9732 7.9732 10.3289 10.3289 10.4005 10.4005 11.5560 11.5560 11.5833 11.5833 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 k = 0.4286 0.2989-0.0000 ( 4109 PWs) bands (ev): -6.5565 -6.5565 -6.4438 -6.4438 -3.9305 -3.9305 -3.9278 -3.9278 2.4024 2.4024 2.7169 2.7169 2.9386 2.9386 3.2098 3.2098 3.2928 3.2928 3.7225 3.7225 4.2223 4.2223 4.3503 4.3503 4.5058 4.5058 4.7835 4.7835 5.3412 5.3412 5.4660 5.4660 5.5390 5.5390 5.6085 5.6085 5.7109 5.7109 5.7353 5.7353 6.6613 6.6613 6.7069 6.7069 8.5411 8.5411 8.9279 8.9279 10.3815 10.3815 10.5589 10.5589 13.5916 13.5916 13.7566 13.7566 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 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 = 0.4286 0.2989 0.1512 ( 4110 PWs) bands (ev): -6.5218 -6.5218 -6.4407 -6.4407 -3.9611 -3.9611 -3.9580 -3.9580 1.9521 1.9521 2.4715 2.4715 2.6131 2.6131 3.0377 3.0377 3.6366 3.6366 4.2573 4.2573 4.4308 4.4308 4.6714 4.6714 4.7442 4.7442 4.8362 4.8362 5.4457 5.4457 5.5094 5.5094 5.5831 5.5831 5.6127 5.6127 5.7330 5.7330 5.7671 5.7671 6.7157 6.7157 7.1189 7.1189 8.3826 8.3826 8.7708 8.7708 9.8007 9.8007 10.3447 10.3447 12.6760 12.6760 13.2897 13.2897 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 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 = 0.4286 0.2989-0.3025 ( 4112 PWs) bands (ev): -6.4621 -6.4621 -6.4618 -6.4618 -3.9911 -3.9911 -3.9901 -3.9901 1.9450 1.9450 1.9566 1.9566 2.6040 2.6040 2.6081 2.6081 4.2739 4.2739 4.2857 4.2857 4.5808 4.5808 4.6087 4.6087 5.2117 5.2117 5.2256 5.2256 5.4739 5.4739 5.4765 5.4765 5.6303 5.6303 5.6350 5.6350 5.7887 5.7887 5.7888 5.7888 7.3718 7.3718 7.4090 7.4090 8.1045 8.1045 8.1770 8.1770 9.6169 9.6169 9.6642 9.6642 12.5708 12.5708 12.5719 12.5719 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 0.9984 0.9984 0.7525 0.7525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1922 ev ! total energy = -328.79464613 Ry Harris-Foulkes estimate = -328.79464613 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.90014128 Ry hartree contribution = 96.79918279 Ry xc contribution = -115.02126093 Ry ewald contribution = -202.67228065 Ry smearing contrib. (-TS) = -0.00014606 Ry convergence has been achieved in 9 iterations Writing output data file CuSe2.save init_run : 2.18s CPU 2.37s WALL ( 1 calls) electrons : 48.27s CPU 48.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.71s CPU 1.82s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 40.63s CPU 40.92s WALL ( 10 calls) sum_band : 6.80s CPU 6.87s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.80s CPU 0.80s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.09s WALL ( 756 calls) cegterg : 38.94s CPU 39.20s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.54s WALL ( 360 calls) addusdens : 0.29s CPU 0.29s WALL ( 10 calls) Called by *egterg: h_psi : 28.42s CPU 29.02s WALL ( 1225 calls) s_psi : 1.88s CPU 1.90s WALL ( 1225 calls) g_psi : 0.05s CPU 0.06s WALL ( 829 calls) cdiaghg : 6.34s CPU 6.27s WALL ( 1153 calls) cegterg:over : 1.19s CPU 1.05s WALL ( 829 calls) cegterg:upda : 0.27s CPU 0.43s WALL ( 829 calls) cegterg:last : 0.16s CPU 0.22s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 26.14s CPU 26.51s WALL ( 1225 calls) h_psi:vnl : 2.27s CPU 2.47s WALL ( 1225 calls) add_vuspsi : 1.01s CPU 1.27s WALL ( 1225 calls) General routines calbec : 1.71s CPU 1.59s WALL ( 1585 calls) fft : 0.11s CPU 0.15s WALL ( 304 calls) ffts : 0.03s CPU 0.02s WALL ( 80 calls) fftw : 31.07s CPU 30.73s WALL ( 239756 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 26.34s CPU 20.98s WALL ( 240140 calls) PWSCF : 53.83s CPU 56.02s WALL This run was terminated on: 16:32:42 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=