Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:20:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 67 18 6943 4734 678 Max 88 68 19 6954 4762 687 Sum 3163 2435 667 250181 170835 24513 bravais-lattice index = 14 lattice parameter (alat) = 11.5772 a.u. unit-cell volume = 4058.1882 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.577217 celldm(2)= 1.247960 celldm(3)= 2.095652 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 1.247960 0.000000 ) a(3) = ( 0.000000 0.000000 2.095652 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.801308 -0.000000 ) b(3) = ( 0.000000 0.000000 0.477179 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/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 Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( 0.6239798 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0478258 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6239798 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0478258 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1590595), wk = 0.0555556 k( 3) = ( 0.0000000 0.2671027 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2671027 0.1590595), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1590595), wk = 0.1111111 k( 7) = ( 0.2500000 0.2671027 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2671027 0.1590595), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1590595), wk = 0.0555556 k( 11) = ( -0.5000000 0.2671027 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2671027 0.1590595), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 250181 G-vectors FFT dimensions: ( 60, 72, 120) Smooth grid: 170835 G-vectors FFT dimensions: ( 50, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.88 Mb ( 1260, 202) NL pseudopotentials 7.84 Mb ( 630, 816) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.05 Mb ( 6952) G-vector shells 0.03 Mb ( 3420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.53 Mb ( 1260, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 5.03 Mb ( 816, 2, 202) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 167.98991, renormalised to 168.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 13.6 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 2.6 total cpu time spent up to now is 65.6 secs total energy = -1066.64228297 Ry Harris-Foulkes estimate = -1066.95721107 Ry estimated scf accuracy < 0.57837228 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 3.7 total cpu time spent up to now is 98.0 secs total energy = -1066.55266312 Ry Harris-Foulkes estimate = -1066.95929596 Ry estimated scf accuracy < 0.84874251 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 3.0 total cpu time spent up to now is 125.0 secs total energy = -1066.77779659 Ry Harris-Foulkes estimate = -1066.87933168 Ry estimated scf accuracy < 0.29295964 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 147.1 secs total energy = -1066.81627024 Ry Harris-Foulkes estimate = -1066.81768088 Ry estimated scf accuracy < 0.00619922 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 7.5 total cpu time spent up to now is 193.6 secs total energy = -1066.81836887 Ry Harris-Foulkes estimate = -1066.81866279 Ry estimated scf accuracy < 0.00063943 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-07, avg # of iterations = 2.0 total cpu time spent up to now is 218.2 secs total energy = -1066.81849316 Ry Harris-Foulkes estimate = -1066.81852355 Ry estimated scf accuracy < 0.00007326 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 2.0 total cpu time spent up to now is 244.2 secs total energy = -1066.81850963 Ry Harris-Foulkes estimate = -1066.81851008 Ry estimated scf accuracy < 0.00000285 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 270.2 secs total energy = -1066.81851041 Ry Harris-Foulkes estimate = -1066.81851057 Ry estimated scf accuracy < 0.00000067 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 295.9 secs total energy = -1066.81851056 Ry Harris-Foulkes estimate = -1066.81851056 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 322.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21407 PWs) bands (ev): -13.1681 -13.1681 -13.0140 -13.0140 -12.9600 -12.9600 -12.8677 -12.8677 -12.5217 -12.5217 -12.5054 -12.5054 -12.4880 -12.4880 -12.4596 -12.4596 -12.4003 -12.4003 -12.3979 -12.3979 -12.3860 -12.3860 -12.3695 -12.3695 -12.3573 -12.3573 -12.3543 -12.3543 -12.3511 -12.3511 -12.3279 -12.3279 -3.6926 -3.6926 -3.5883 -3.5883 -3.5568 -3.5568 -3.5374 -3.5374 -2.5749 -2.5749 -2.2821 -2.2821 -2.2567 -2.2567 -2.2174 -2.2174 -2.0960 -2.0960 -2.0144 -2.0144 -2.0021 -2.0021 -1.8765 -1.8765 -1.7467 -1.7467 -1.7012 -1.7012 -1.6954 -1.6954 -1.6675 -1.6675 -1.4196 -1.4196 -1.3721 -1.3721 -1.2858 -1.2858 -1.1256 -1.1256 -1.0706 -1.0706 -0.9868 -0.9868 -0.8269 -0.8269 -0.7451 -0.7451 -0.7360 -0.7360 -0.6369 -0.6369 -0.5898 -0.5898 -0.5607 -0.5607 -0.4727 -0.4727 -0.4607 -0.4607 -0.4518 -0.4518 -0.4301 -0.4301 -0.4098 -0.4098 -0.3994 -0.3994 -0.2124 -0.2124 -0.1855 -0.1855 -0.1223 -0.1223 -0.0298 -0.0298 0.0422 0.0422 0.0674 0.0674 0.1034 0.1034 0.1144 0.1144 0.2067 0.2067 0.2426 0.2426 0.2876 0.2876 0.2978 0.2978 0.3330 0.3330 0.3832 0.3832 2.4235 2.4235 2.4589 2.4589 2.4678 2.4678 2.4795 2.4795 2.5144 2.5144 2.5428 2.5428 2.5542 2.5542 2.5560 2.5560 2.7264 2.7264 2.7903 2.7903 2.7940 2.7940 2.8277 2.8277 2.8536 2.8536 2.8600 2.8600 2.9143 2.9143 2.9382 2.9382 2.9574 2.9574 2.9843 2.9843 2.9958 2.9958 3.0395 3.0395 5.6246 5.6246 6.8922 6.8922 6.9515 6.9515 6.9770 6.9770 7.5196 7.5196 7.5848 7.5848 7.6409 7.6409 7.8911 7.8911 8.0240 8.0240 8.1562 8.1562 8.3394 8.3394 8.4544 8.4544 8.5186 8.5186 8.5963 8.5963 8.6211 8.6211 8.9220 8.9220 9.1529 9.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1591 ( 21392 PWs) bands (ev): -13.1438 -13.1438 -13.0787 -13.0786 -12.9094 -12.9091 -12.8754 -12.8752 -12.5178 -12.5176 -12.5093 -12.5092 -12.4760 -12.4758 -12.4592 -12.4589 -12.4222 -12.4216 -12.4197 -12.4194 -12.3647 -12.3642 -12.3637 -12.3635 -12.3590 -12.3589 -12.3556 -12.3555 -12.3455 -12.3450 -12.3311 -12.3305 -3.6705 -3.6693 -3.6221 -3.6206 -3.5428 -3.5427 -3.5368 -3.5367 -2.5205 -2.5185 -2.3823 -2.3798 -2.2455 -2.2390 -2.1628 -2.1579 -2.1164 -2.1099 -2.1062 -2.1024 -1.9755 -1.9663 -1.8992 -1.8941 -1.7672 -1.7537 -1.7392 -1.7306 -1.6493 -1.6351 -1.6338 -1.6319 -1.4283 -1.4141 -1.4049 -1.3951 -1.2622 -1.2504 -1.1876 -1.1736 -0.9757 -0.9750 -0.9044 -0.9044 -0.8594 -0.8523 -0.7750 -0.7684 -0.7394 -0.7357 -0.6895 -0.6877 -0.6130 -0.5980 -0.5953 -0.5790 -0.4888 -0.4854 -0.4830 -0.4786 -0.4546 -0.4546 -0.4501 -0.4448 -0.3349 -0.3215 -0.3051 -0.2840 -0.2051 -0.2044 -0.1987 -0.1973 -0.1169 -0.1155 0.0102 0.0238 0.0287 0.0324 0.0499 0.0598 0.1050 0.1189 0.1416 0.1471 0.1834 0.1834 0.1951 0.1986 0.2692 0.2795 0.2985 0.2994 0.3058 0.3141 0.3332 0.3357 2.4293 2.4401 2.4502 2.4569 2.4667 2.4670 2.4686 2.4777 2.5179 2.5348 2.5358 2.5437 2.5494 2.5498 2.5548 2.5599 2.7311 2.7500 2.7647 2.7805 2.8084 2.8165 2.8448 2.8499 2.8511 2.8585 2.8652 2.8692 2.8824 2.8936 2.9080 2.9263 2.9600 2.9668 2.9782 2.9813 2.9843 3.0036 3.0124 3.0240 5.8581 5.8597 6.3964 6.3993 7.1124 7.1131 7.2372 7.2408 7.5019 7.5029 7.5534 7.5575 7.7270 7.7294 7.8418 7.8434 8.0472 8.0485 8.1812 8.1831 8.3028 8.3102 8.3159 8.3192 8.5076 8.5094 8.6280 8.6295 8.7082 8.7112 8.8724 8.8736 8.9909 8.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2671-0.0000 ( 21399 PWs) bands (ev): -13.1053 -13.1053 -12.9943 -12.9942 -12.9566 -12.9565 -12.9494 -12.9494 -12.5446 -12.5446 -12.5304 -12.5303 -12.4642 -12.4635 -12.4345 -12.4344 -12.4006 -12.4001 -12.3880 -12.3879 -12.3794 -12.3791 -12.3788 -12.3785 -12.3751 -12.3746 -12.3591 -12.3587 -12.3496 -12.3495 -12.3316 -12.3316 -3.6213 -3.6206 -3.5556 -3.5553 -3.5148 -3.5146 -3.5137 -3.5133 -2.5299 -2.5297 -2.4024 -2.3975 -2.2097 -2.2010 -2.1424 -2.1393 -2.0757 -2.0612 -2.0516 -2.0436 -1.9683 -1.9533 -1.9437 -1.9254 -1.7192 -1.7118 -1.6936 -1.6902 -1.6555 -1.6466 -1.6170 -1.6162 -1.4177 -1.4088 -1.3323 -1.3304 -1.1929 -1.1921 -1.0782 -1.0751 -1.0328 -1.0146 -1.0055 -0.9997 -0.8754 -0.8735 -0.8107 -0.8047 -0.7390 -0.7141 -0.7002 -0.6894 -0.6782 -0.6700 -0.6116 -0.6001 -0.5395 -0.5325 -0.5240 -0.5205 -0.4851 -0.4823 -0.4213 -0.4194 -0.3616 -0.3473 -0.3214 -0.3088 -0.2534 -0.2468 -0.2056 -0.2038 -0.1635 -0.1419 -0.1168 -0.1156 -0.0977 -0.0886 -0.0550 -0.0367 0.0479 0.0551 0.1246 0.1345 0.1519 0.1626 0.1852 0.1953 0.2362 0.2496 0.2623 0.2721 0.3236 0.3243 0.3519 0.3589 2.4245 2.4348 2.4446 2.4451 2.4746 2.4768 2.4816 2.4841 2.5209 2.5238 2.5366 2.5481 2.5492 2.5605 2.5613 2.5673 2.7457 2.7611 2.7896 2.7967 2.8070 2.8105 2.8147 2.8225 2.8468 2.8479 2.8521 2.8546 2.8813 2.8901 2.9095 2.9115 2.9174 2.9300 2.9315 2.9348 2.9852 2.9856 3.0083 3.0123 6.1545 6.1550 6.8764 6.8812 7.1184 7.1185 7.3225 7.3258 7.5122 7.5167 7.8024 7.8052 7.9445 7.9476 7.9698 7.9764 8.1589 8.1644 8.2006 8.2038 8.3893 8.3973 8.4938 8.4996 8.6632 8.6648 8.7261 8.7284 8.7328 8.7370 8.9328 8.9337 9.2016 9.2018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2671 0.1591 ( 21403 PWs) bands (ev): -13.0852 -13.0852 -13.0346 -13.0346 -12.9492 -12.9491 -12.9411 -12.9411 -12.5309 -12.5307 -12.5106 -12.5105 -12.4646 -12.4642 -12.4457 -12.4452 -12.4175 -12.4167 -12.4147 -12.4137 -12.3875 -12.3865 -12.3784 -12.3775 -12.3605 -12.3602 -12.3554 -12.3550 -12.3378 -12.3373 -12.3295 -12.3290 -3.6040 -3.6028 -3.5699 -3.5689 -3.5185 -3.5182 -3.5119 -3.5116 -2.4963 -2.4944 -2.4242 -2.4200 -2.2208 -2.2121 -2.1695 -2.1636 -2.0856 -2.0778 -2.0676 -2.0602 -1.9541 -1.9439 -1.9218 -1.9073 -1.7259 -1.7158 -1.6996 -1.6971 -1.6589 -1.6479 -1.6199 -1.6150 -1.3751 -1.3713 -1.3238 -1.3208 -1.1654 -1.1613 -1.0860 -1.0719 -1.0380 -1.0267 -0.9650 -0.9494 -0.9366 -0.9254 -0.8335 -0.8205 -0.7442 -0.7409 -0.7245 -0.7219 -0.6350 -0.6187 -0.5655 -0.5585 -0.5488 -0.5477 -0.5239 -0.5184 -0.4880 -0.4818 -0.4510 -0.4429 -0.3632 -0.3537 -0.3193 -0.3130 -0.2464 -0.2331 -0.2188 -0.2104 -0.1985 -0.1933 -0.1652 -0.1571 -0.0223 -0.0097 0.0000 0.0310 0.0591 0.0770 0.0846 0.1017 0.1076 0.1169 0.1564 0.1696 0.2400 0.2477 0.2704 0.2764 0.3382 0.3496 0.3604 0.3670 2.4327 2.4439 2.4456 2.4516 2.4686 2.4727 2.4761 2.4767 2.5213 2.5335 2.5365 2.5408 2.5508 2.5547 2.5658 2.5680 2.7550 2.7694 2.7792 2.7858 2.8126 2.8145 2.8240 2.8262 2.8363 2.8455 2.8540 2.8617 2.8664 2.8716 2.8842 2.8846 2.9409 2.9477 2.9525 2.9604 2.9801 2.9834 2.9977 3.0071 6.3159 6.3174 6.7021 6.7046 7.0460 7.0499 7.2196 7.2224 7.6610 7.6617 7.8031 7.8060 7.8993 7.9010 8.0210 8.0249 8.1768 8.1805 8.2615 8.2639 8.3462 8.3536 8.4936 8.4985 8.5905 8.5938 8.6974 8.7017 8.8608 8.8632 9.0031 9.0048 9.0568 9.0579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 21421 PWs) bands (ev): -13.1056 -13.1056 -12.9677 -12.9677 -12.9225 -12.9225 -12.8735 -12.8735 -12.5261 -12.5261 -12.5083 -12.5083 -12.4725 -12.4725 -12.4643 -12.4643 -12.4402 -12.4402 -12.4242 -12.4242 -12.3955 -12.3955 -12.3897 -12.3897 -12.3859 -12.3859 -12.3700 -12.3700 -12.3691 -12.3691 -12.3404 -12.3404 -3.7285 -3.7285 -3.6221 -3.6221 -3.5963 -3.5963 -3.5692 -3.5692 -2.5684 -2.5684 -2.3975 -2.3975 -2.2413 -2.2413 -2.1893 -2.1893 -1.9563 -1.9563 -1.9410 -1.9410 -1.9311 -1.9311 -1.9177 -1.9177 -1.7845 -1.7845 -1.7432 -1.7432 -1.6934 -1.6934 -1.6347 -1.6347 -1.3902 -1.3902 -1.2516 -1.2516 -1.2279 -1.2279 -1.2061 -1.2061 -0.9815 -0.9815 -0.9430 -0.9430 -0.8767 -0.8767 -0.8549 -0.8549 -0.8300 -0.8300 -0.6717 -0.6717 -0.6284 -0.6284 -0.5943 -0.5943 -0.5314 -0.5314 -0.4217 -0.4217 -0.3763 -0.3763 -0.3715 -0.3715 -0.3611 -0.3611 -0.3192 -0.3192 -0.2940 -0.2940 -0.2132 -0.2132 -0.1380 -0.1380 -0.0879 -0.0879 0.0078 0.0078 0.1056 0.1056 0.1208 0.1208 0.1458 0.1458 0.2038 0.2038 0.2530 0.2530 0.3391 0.3391 0.3497 0.3497 0.3864 0.3864 0.4096 0.4096 2.4229 2.4229 2.4439 2.4439 2.4604 2.4604 2.4647 2.4647 2.5156 2.5156 2.5318 2.5318 2.5515 2.5515 2.5570 2.5570 2.7905 2.7905 2.7988 2.7988 2.8210 2.8210 2.8717 2.8717 2.8824 2.8824 2.8896 2.8896 2.9060 2.9060 2.9251 2.9251 2.9606 2.9606 2.9791 2.9791 2.9995 2.9995 3.0363 3.0363 6.1251 6.1251 6.8163 6.8163 7.0247 7.0247 7.1361 7.1361 7.2964 7.2964 7.5236 7.5236 7.6428 7.6428 7.6763 7.6763 8.0125 8.0125 8.2375 8.2375 8.2808 8.2808 8.3674 8.3674 8.4692 8.4692 8.6546 8.6546 8.6775 8.6775 8.8399 8.8399 8.9470 8.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1591 ( 21389 PWs) bands (ev): -13.0831 -13.0831 -13.0238 -13.0238 -12.8881 -12.8879 -12.8736 -12.8735 -12.5224 -12.5221 -12.5125 -12.5123 -12.4637 -12.4636 -12.4634 -12.4633 -12.4459 -12.4456 -12.4198 -12.4193 -12.4076 -12.4070 -12.3943 -12.3940 -12.3787 -12.3785 -12.3745 -12.3744 -12.3601 -12.3597 -12.3460 -12.3455 -3.7070 -3.7060 -3.6590 -3.6580 -3.5772 -3.5767 -3.5688 -3.5682 -2.5147 -2.5135 -2.3700 -2.3681 -2.3555 -2.3536 -2.2501 -2.2460 -1.9436 -1.9380 -1.9321 -1.9235 -1.9121 -1.8937 -1.8908 -1.8838 -1.8115 -1.7911 -1.7620 -1.7606 -1.7078 -1.6948 -1.6432 -1.6397 -1.3698 -1.3595 -1.3112 -1.3049 -1.2173 -1.2063 -1.1898 -1.1847 -0.9323 -0.9301 -0.9070 -0.9023 -0.8828 -0.8802 -0.8489 -0.8362 -0.7885 -0.7798 -0.6945 -0.6850 -0.6437 -0.6408 -0.6074 -0.6008 -0.5433 -0.5395 -0.5015 -0.4975 -0.3732 -0.3663 -0.3604 -0.3602 -0.3474 -0.3463 -0.3310 -0.3279 -0.2679 -0.2652 -0.2215 -0.2181 -0.1116 -0.1064 -0.0235 -0.0215 -0.0122 -0.0072 0.0755 0.0817 0.1329 0.1335 0.1488 0.1528 0.1920 0.1921 0.2153 0.2158 0.3211 0.3218 0.3440 0.3492 0.3741 0.3812 0.3978 0.4013 2.4271 2.4340 2.4475 2.4478 2.4495 2.4579 2.4585 2.4612 2.5161 2.5338 2.5338 2.5390 2.5409 2.5484 2.5520 2.5544 2.8003 2.8084 2.8146 2.8235 2.8290 2.8404 2.8409 2.8683 2.8745 2.8801 2.8849 2.8935 2.8942 2.8985 2.9138 2.9141 2.9572 2.9741 2.9744 2.9784 2.9878 2.9987 3.0083 3.0222 6.3222 6.3241 6.7512 6.7555 6.9710 6.9711 7.1561 7.1598 7.3131 7.3145 7.4142 7.4195 7.7311 7.7348 7.7349 7.7385 8.0877 8.0897 8.1536 8.1575 8.2898 8.2907 8.3228 8.3239 8.4226 8.4254 8.5480 8.5508 8.7219 8.7233 8.7705 8.7715 8.8846 8.8882 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2671-0.0000 ( 21375 PWs) bands (ev): -13.0510 -13.0509 -12.9530 -12.9530 -12.9242 -12.9241 -12.9200 -12.9199 -12.5266 -12.5266 -12.5158 -12.5156 -12.4973 -12.4969 -12.4488 -12.4480 -12.4364 -12.4363 -12.4290 -12.4287 -12.4156 -12.4156 -12.3866 -12.3865 -12.3853 -12.3848 -12.3750 -12.3749 -12.3611 -12.3610 -12.3432 -12.3432 -3.6593 -3.6591 -3.5912 -3.5905 -3.5551 -3.5548 -3.5522 -3.5520 -2.5105 -2.5077 -2.4122 -2.4067 -2.1822 -2.1813 -2.1591 -2.1491 -1.9978 -1.9898 -1.9428 -1.9388 -1.9208 -1.9177 -1.8797 -1.8741 -1.7623 -1.7550 -1.7489 -1.7413 -1.6560 -1.6458 -1.6080 -1.6041 -1.3561 -1.3463 -1.2998 -1.2930 -1.1586 -1.1558 -1.1323 -1.1274 -1.0217 -1.0107 -0.9193 -0.9074 -0.8943 -0.8891 -0.8548 -0.8428 -0.7940 -0.7846 -0.7696 -0.7681 -0.6991 -0.6876 -0.6747 -0.6653 -0.6147 -0.6114 -0.5513 -0.5470 -0.4833 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2671 0.1591 ( 21336 PWs) bands (ev): -12.9322 -12.9322 -12.9321 -12.9321 -12.9019 -12.9019 -12.9016 -12.9016 -12.5267 -12.5267 -12.5266 -12.5266 -12.5101 -12.5101 -12.5099 -12.5099 -12.4420 -12.4420 -12.4416 -12.4416 -12.4245 -12.4245 -12.4243 -12.4243 -12.3900 -12.3900 -12.3895 -12.3895 -12.3713 -12.3713 -12.3705 -12.3705 -3.6376 -3.6376 -3.6366 -3.6366 -3.6089 -3.6089 -3.6079 -3.6079 -2.4771 -2.4771 -2.4757 -2.4757 -2.2615 -2.2615 -2.2599 -2.2599 -1.8787 -1.8787 -1.8733 -1.8733 -1.7801 -1.7801 -1.7701 -1.7701 -1.6816 -1.6816 -1.6772 -1.6772 -1.5918 -1.5918 -1.5812 -1.5812 -1.2773 -1.2773 -1.2680 -1.2680 -1.1949 -1.1949 -1.1844 -1.1844 -0.9999 -0.9999 -0.9686 -0.9686 -0.9395 -0.9395 -0.9256 -0.9256 -0.8476 -0.8476 -0.8399 -0.8399 -0.7790 -0.7790 -0.7659 -0.7659 -0.5621 -0.5621 -0.5513 -0.5513 -0.4978 -0.4978 -0.4938 -0.4938 -0.4094 -0.4094 -0.3952 -0.3952 -0.3352 -0.3352 -0.3191 -0.3191 -0.1023 -0.1023 -0.0941 -0.0941 0.0724 0.0724 0.0810 0.0810 0.1845 0.1845 0.1934 0.1934 0.2289 0.2289 0.2360 0.2360 0.3609 0.3609 0.3645 0.3645 0.4546 0.4546 0.4615 0.4615 2.4195 2.4195 2.4286 2.4286 2.4363 2.4363 2.4486 2.4486 2.5200 2.5200 2.5303 2.5303 2.5359 2.5359 2.5460 2.5460 2.7868 2.7868 2.8111 2.8111 2.8188 2.8188 2.8334 2.8334 2.8935 2.8935 2.9077 2.9077 2.9218 2.9218 2.9349 2.9349 2.9865 2.9865 3.0008 3.0008 3.0175 3.0175 3.0312 3.0312 7.1372 7.1372 7.1410 7.1410 7.3483 7.3483 7.3542 7.3542 7.6446 7.6446 7.6461 7.6461 7.6886 7.6886 7.6912 7.6912 8.1622 8.1622 8.1661 8.1661 8.2588 8.2588 8.2629 8.2629 8.4769 8.4769 8.4815 8.4815 8.6049 8.6049 8.6086 8.6086 8.9043 8.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6229 ev ! total energy = -1066.81851056 Ry Harris-Foulkes estimate = -1066.81851056 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -459.26030072 Ry hartree contribution = 335.36540610 Ry xc contribution = -363.03321520 Ry ewald contribution = -579.89040075 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlCuCl4.save init_run : 14.10s CPU 9.87s WALL ( 1 calls) electrons : 395.88s CPU 308.49s WALL ( 1 calls) Called by init_run: wfcinit : 11.22s CPU 8.14s WALL ( 1 calls) potinit : 0.36s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 300.58s CPU 256.81s WALL ( 11 calls) sum_band : 82.02s CPU 43.49s WALL ( 11 calls) v_of_rho : 0.58s CPU 0.30s WALL ( 11 calls) v_h : 0.03s CPU 0.01s WALL ( 11 calls) v_xc : 0.54s CPU 0.29s WALL ( 11 calls) newd : 12.62s CPU 7.58s WALL ( 11 calls) mix_rho : 0.66s CPU 0.37s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.91s CPU 1.54s WALL ( 276 calls) cegterg : 262.18s CPU 237.09s WALL ( 132 calls) Called by sum_band: sum_band:bec : 13.42s CPU 6.79s WALL ( 132 calls) addusdens : 7.63s CPU 5.12s WALL ( 11 calls) Called by *egterg: h_psi : 145.77s CPU 120.44s WALL ( 538 calls) s_psi : 34.62s CPU 34.64s WALL ( 538 calls) g_psi : 0.46s CPU 0.50s WALL ( 394 calls) cdiaghg : 43.21s CPU 43.91s WALL ( 514 calls) cegterg:over : 16.15s CPU 16.13s WALL ( 394 calls) cegterg:upda : 12.79s CPU 12.92s WALL ( 394 calls) cegterg:last : 5.10s CPU 5.11s WALL ( 132 calls) cdiaghg:chol : 2.84s CPU 2.96s WALL ( 514 calls) cdiaghg:inve : 2.18s CPU 2.24s WALL ( 514 calls) cdiaghg:para : 4.21s CPU 4.25s WALL ( 1028 calls) Called by h_psi: h_psi:vloc : 88.90s CPU 63.90s WALL ( 538 calls) h_psi:vnl : 55.52s CPU 55.40s WALL ( 538 calls) add_vuspsi : 28.73s CPU 28.91s WALL ( 538 calls) General routines calbec : 54.32s CPU 40.52s WALL ( 670 calls) fft : 1.86s CPU 0.98s WALL ( 335 calls) ffts : 0.18s CPU 0.08s WALL ( 88 calls) fftw : 108.40s CPU 72.16s WALL ( 351448 calls) interpolate : 0.30s CPU 0.16s WALL ( 88 calls) Parallel routines fft_scatter : 47.31s CPU 35.26s WALL ( 351871 calls) PWSCF : 6m59.91s CPU 5m36.38s WALL This run was terminated on: 20:26: 9 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=