Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:50:57 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 15 4 1186 799 122 Max 21 16 5 1195 828 135 Sum 1481 1141 327 85691 58529 9195 bravais-lattice index = 14 lattice parameter (alat) = 5.9715 a.u. unit-cell volume = 1390.3180 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 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)= 5.971534 celldm(2)= 2.193038 celldm(3)= 2.977215 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 2.193038 0.000000 ) a(3) = ( 0.000000 0.000000 2.977215 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.455988 -0.000000 ) b(3) = ( 0.000000 0.000000 0.335884 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 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 Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( -1.4886076 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4886076 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4886076 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4886076 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1119615), wk = 0.0185185 k( 3) = ( 0.0000000 0.1139971 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1139971 0.1119615), wk = 0.0370370 k( 5) = ( 0.0000000 -0.2279942 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 -0.2279942 0.1119615), wk = 0.0185185 k( 7) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.1111111 -0.0000000 0.1119615), wk = 0.0370370 k( 9) = ( 0.1111111 0.1139971 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1111111 0.1139971 0.1119615), wk = 0.0740741 k( 11) = ( 0.1111111 -0.2279942 0.0000000), wk = 0.0185185 k( 12) = ( 0.1111111 -0.2279942 0.1119615), wk = 0.0370370 k( 13) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( 0.2222222 -0.0000000 0.1119615), wk = 0.0370370 k( 15) = ( 0.2222222 0.1139971 -0.0000000), wk = 0.0370370 k( 16) = ( 0.2222222 0.1139971 0.1119615), wk = 0.0740741 k( 17) = ( 0.2222222 -0.2279942 0.0000000), wk = 0.0185185 k( 18) = ( 0.2222222 -0.2279942 0.1119615), wk = 0.0370370 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 20) = ( 0.3333333 -0.0000000 0.1119615), wk = 0.0370370 k( 21) = ( 0.3333333 0.1139971 -0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.1139971 0.1119615), wk = 0.0740741 k( 23) = ( 0.3333333 -0.2279942 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.2279942 0.1119615), wk = 0.0370370 k( 25) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0185185 k( 26) = ( 0.4444444 -0.0000000 0.1119615), wk = 0.0370370 k( 27) = ( 0.4444444 0.1139971 -0.0000000), wk = 0.0370370 k( 28) = ( 0.4444444 0.1139971 0.1119615), wk = 0.0740741 k( 29) = ( 0.4444444 -0.2279942 -0.0000000), wk = 0.0185185 k( 30) = ( 0.4444444 -0.2279942 0.1119615), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 7) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.1111111 -0.0000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1111111 0.2500000 0.0000000), wk = 0.0370370 k( 10) = ( 0.1111111 0.2500000 0.3333333), wk = 0.0740741 k( 11) = ( 0.1111111 -0.5000000 0.0000000), wk = 0.0185185 k( 12) = ( 0.1111111 -0.5000000 0.3333333), wk = 0.0370370 k( 13) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( 0.2222222 -0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.2222222 0.2500000 -0.0000000), wk = 0.0370370 k( 16) = ( 0.2222222 0.2500000 0.3333333), wk = 0.0740741 k( 17) = ( 0.2222222 -0.5000000 0.0000000), wk = 0.0185185 k( 18) = ( 0.2222222 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0185185 k( 20) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0740741 k( 23) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 25) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.4444444 -0.0000000 0.3333333), wk = 0.0370370 k( 27) = ( 0.4444444 0.2500000 -0.0000000), wk = 0.0370370 k( 28) = ( 0.4444444 0.2500000 0.3333333), wk = 0.0740741 k( 29) = ( 0.4444444 -0.5000000 -0.0000000), wk = 0.0185185 k( 30) = ( 0.4444444 -0.5000000 0.3333333), wk = 0.0370370 Dense grid: 85691 G-vectors FFT dimensions: ( 30, 72, 90) Smooth grid: 58529 G-vectors FFT dimensions: ( 25, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 208, 42) NL pseudopotentials 0.22 Mb ( 104, 136) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1188) G-vector shells 0.00 Mb ( 577) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 208, 168) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.17 Mb ( 136, 2, 42) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 33.99910, renormalised to 34.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 33.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 2.8 total cpu time spent up to now is 11.7 secs total energy = -302.24930588 Ry Harris-Foulkes estimate = -302.32989814 Ry estimated scf accuracy < 0.12189967 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 3.2 total cpu time spent up to now is 16.8 secs total energy = -302.15229421 Ry Harris-Foulkes estimate = -302.39081651 Ry estimated scf accuracy < 0.80085816 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 2.3 total cpu time spent up to now is 21.3 secs total energy = -302.28561228 Ry Harris-Foulkes estimate = -302.32133040 Ry estimated scf accuracy < 0.11972726 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 24.6 secs total energy = -302.29910518 Ry Harris-Foulkes estimate = -302.30134068 Ry estimated scf accuracy < 0.00886238 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 2.4 total cpu time spent up to now is 28.3 secs total energy = -302.30021577 Ry Harris-Foulkes estimate = -302.30050901 Ry estimated scf accuracy < 0.00109716 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 3.7 total cpu time spent up to now is 33.0 secs total energy = -302.30042806 Ry Harris-Foulkes estimate = -302.30044227 Ry estimated scf accuracy < 0.00003758 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 2.6 total cpu time spent up to now is 37.5 secs total energy = -302.30043906 Ry Harris-Foulkes estimate = -302.30043954 Ry estimated scf accuracy < 0.00000283 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 2.2 total cpu time spent up to now is 41.3 secs total energy = -302.30043925 Ry Harris-Foulkes estimate = -302.30043946 Ry estimated scf accuracy < 0.00000098 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 2.1 total cpu time spent up to now is 45.1 secs total energy = -302.30043941 Ry Harris-Foulkes estimate = -302.30043942 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 3.4 total cpu time spent up to now is 51.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7327 PWs) bands (ev): -10.6023 -10.6023 -10.5766 -10.5766 -2.9116 -2.9116 -2.7737 -2.7737 -1.7047 -1.7047 -1.5396 -1.5396 -1.3445 -1.3445 -1.3378 -1.3378 -1.0079 -1.0079 -1.0000 -1.0000 -0.9667 -0.9667 -0.8233 -0.8233 -0.7072 -0.7072 -0.6451 -0.6451 -0.6445 -0.6445 -0.3409 -0.3409 0.5456 0.5456 0.7150 0.7150 3.6887 3.6887 4.2551 4.2551 4.2554 4.2554 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1120 ( 7360 PWs) bands (ev): -10.5959 -10.5959 -10.5830 -10.5830 -2.8791 -2.8791 -2.8103 -2.8103 -1.6698 -1.6698 -1.5880 -1.5880 -1.3411 -1.3411 -1.3380 -1.3380 -1.0039 -1.0039 -1.0010 -1.0010 -0.9346 -0.9346 -0.8636 -0.8636 -0.6911 -0.6911 -0.6694 -0.6694 -0.5869 -0.5869 -0.4532 -0.4532 0.6829 0.6829 0.7529 0.7529 3.8592 3.8592 4.2209 4.2209 4.2805 4.2805 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 0.9998 0.9998 0.9664 0.9664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1140-0.0000 ( 7322 PWs) bands (ev): -10.5961 -10.5961 -10.5778 -10.5778 -3.0009 -3.0009 -2.9013 -2.9013 -1.6878 -1.6878 -1.5632 -1.5632 -1.3596 -1.3596 -1.3526 -1.3526 -1.0084 -1.0084 -1.0045 -1.0045 -0.9669 -0.9669 -0.8329 -0.8329 -0.6978 -0.6978 -0.6458 -0.6458 -0.6088 -0.6088 -0.3727 -0.3727 1.0288 1.0288 1.1458 1.1458 3.6067 3.6067 4.2472 4.2472 4.2739 4.2739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1140 0.1120 ( 7357 PWs) bands (ev): -10.5915 -10.5915 -10.5824 -10.5824 -2.9821 -2.9821 -2.9324 -2.9324 -1.6552 -1.6552 -1.5939 -1.5939 -1.3568 -1.3568 -1.3534 -1.3534 -1.0063 -1.0063 -1.0048 -1.0048 -0.9349 -0.9349 -0.8691 -0.8691 -0.6885 -0.6885 -0.6696 -0.6696 -0.5395 -0.5395 -0.4275 -0.4275 1.1132 1.1132 1.1736 1.1736 3.6298 3.6298 4.1149 4.1149 4.2544 4.2544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2280 0.0000 ( 7324 PWs) bands (ev): -10.5850 -10.5850 -10.5840 -10.5840 -3.0767 -3.0767 -3.0214 -3.0214 -1.6600 -1.6600 -1.5974 -1.5974 -1.3698 -1.3698 -1.3631 -1.3631 -1.0088 -1.0088 -1.0077 -1.0077 -0.9649 -0.9649 -0.8387 -0.8387 -0.6939 -0.6939 -0.6458 -0.6458 -0.5393 -0.5393 -0.4328 -0.4328 1.6143 1.6143 1.6697 1.6697 3.5541 3.5541 4.2610 4.2610 4.3025 4.3025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2280 0.1120 ( 7340 PWs) bands (ev): -10.5847 -10.5847 -10.5842 -10.5842 -3.0717 -3.0717 -3.0442 -3.0442 -1.6376 -1.6376 -1.6071 -1.6071 -1.3681 -1.3681 -1.3648 -1.3648 -1.0078 -1.0078 -1.0075 -1.0075 -0.9338 -0.9338 -0.8721 -0.8721 -0.6870 -0.6870 -0.6690 -0.6690 -0.4750 -0.4750 -0.4317 -0.4317 1.6505 1.6505 1.6923 1.6923 3.4204 3.4204 3.8771 3.8771 4.2648 4.2648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 7345 PWs) bands (ev): -10.4428 -10.4428 -10.4173 -10.4173 -2.7491 -2.7491 -2.6165 -2.6165 -1.6018 -1.6018 -1.4617 -1.4617 -1.3410 -1.3410 -1.3264 -1.3264 -1.0740 -1.0740 -1.0581 -1.0581 -0.9596 -0.9596 -0.8359 -0.8359 -0.7260 -0.7260 -0.6742 -0.6742 -0.5664 -0.5664 -0.2577 -0.2577 0.7547 0.7547 0.9169 0.9169 2.8272 2.8272 2.9017 2.9017 3.9279 3.9279 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 0.9617 0.9617 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1120 ( 7350 PWs) bands (ev): -10.4365 -10.4365 -10.4236 -10.4236 -2.7177 -2.7177 -2.6513 -2.6513 -1.5747 -1.5747 -1.5030 -1.5030 -1.3408 -1.3408 -1.3229 -1.3229 -1.0739 -1.0739 -1.0576 -1.0576 -0.9340 -0.9340 -0.8545 -0.8545 -0.7182 -0.7182 -0.6949 -0.6949 -0.5117 -0.5117 -0.3649 -0.3649 0.8831 0.8831 0.9525 0.9525 2.8389 2.8389 2.8948 2.8948 4.1025 4.1025 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1140-0.0000 ( 7348 PWs) bands (ev): -10.4367 -10.4367 -10.4186 -10.4186 -2.8341 -2.8341 -2.7383 -2.7383 -1.5889 -1.5889 -1.4820 -1.4820 -1.3621 -1.3621 -1.3277 -1.3277 -1.0844 -1.0844 -1.0479 -1.0479 -0.9621 -0.9621 -0.8424 -0.8424 -0.7269 -0.7269 -0.6756 -0.6756 -0.5263 -0.5263 -0.2937 -0.2937 1.2226 1.2226 1.3372 1.3372 2.8346 2.8346 2.9002 2.9002 3.8406 3.8406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1140 0.1120 ( 7339 PWs) bands (ev): -10.4324 -10.4324 -10.4229 -10.4229 -2.8159 -2.8159 -2.7680 -2.7680 -1.5638 -1.5638 -1.5082 -1.5082 -1.3612 -1.3612 -1.3262 -1.3262 -1.0846 -1.0846 -1.0477 -1.0477 -0.9376 -0.9376 -0.8600 -0.8600 -0.7194 -0.7194 -0.6971 -0.6971 -0.4645 -0.4645 -0.3450 -0.3450 1.3032 1.3032 1.3628 1.3628 2.8454 2.8454 2.8965 2.8965 3.8496 3.8496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2280 0.0000 ( 7336 PWs) bands (ev): -10.4268 -10.4268 -10.4237 -10.4237 -2.9061 -2.9061 -2.8542 -2.8542 -1.5676 -1.5676 -1.5099 -1.5099 -1.3763 -1.3763 -1.3284 -1.3284 -1.0929 -1.0929 -1.0416 -1.0416 -0.9616 -0.9616 -0.8475 -0.8475 -0.7272 -0.7272 -0.6750 -0.6750 -0.4504 -0.4504 -0.3629 -0.3629 1.7926 1.7926 1.8486 1.8486 2.8401 2.8401 2.8950 2.8950 3.7818 3.7818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2280 0.1120 ( 7344 PWs) bands (ev): -10.4267 -10.4267 -10.4237 -10.4237 -2.9017 -2.9017 -2.8757 -2.8757 -1.5514 -1.5514 -1.5182 -1.5182 -1.3757 -1.3757 -1.3286 -1.3286 -1.0931 -1.0931 -1.0416 -1.0416 -0.9387 -0.9387 -0.8640 -0.8640 -0.7198 -0.7198 -0.6974 -0.6974 -0.4020 -0.4020 -0.3519 -0.3519 1.8271 1.8271 1.8683 1.8683 2.8500 2.8500 2.8921 2.8921 3.6382 3.6382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 7329 PWs) bands (ev): -9.9821 -9.9821 -9.9577 -9.9577 -2.3253 -2.3253 -2.2178 -2.2178 -1.5762 -1.5762 -1.3990 -1.3990 -1.3611 -1.3611 -1.2973 -1.2973 -1.1894 -1.1894 -1.0299 -1.0299 -0.9988 -0.9988 -0.8568 -0.8568 -0.7716 -0.7716 -0.6430 -0.6430 -0.3504 -0.3504 -0.0193 -0.0193 0.7425 0.7425 0.8315 0.8315 1.3653 1.3653 1.5131 1.5131 4.4349 4.4349 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 0.9841 0.9841 0.0819 0.0819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1120 ( 7335 PWs) bands (ev): -9.9764 -9.9764 -9.9634 -9.9634 -2.3002 -2.3002 -2.2438 -2.2438 -1.5773 -1.5773 -1.3994 -1.3994 -1.3627 -1.3627 -1.3065 -1.3065 -1.1896 -1.1896 -1.0278 -1.0278 -0.9916 -0.9916 -0.8592 -0.8592 -0.7486 -0.7486 -0.6789 -0.6789 -0.2783 -0.2783 -0.1193 -0.1193 0.7439 0.7439 0.8217 0.8217 1.4728 1.4728 1.5540 1.5540 4.6013 4.6013 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 0.9824 0.9824 0.1544 0.1544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1140-0.0000 ( 7342 PWs) bands (ev): -9.9766 -9.9766 -9.9589 -9.9589 -2.3878 -2.3878 -2.3106 -2.3106 -1.5818 -1.5818 -1.4149 -1.4149 -1.3656 -1.3656 -1.3040 -1.3040 -1.1907 -1.1907 -1.0236 -1.0236 -0.9989 -0.9989 -0.8590 -0.8590 -0.7758 -0.7758 -0.6561 -0.6561 -0.3002 -0.3002 -0.0630 -0.0630 0.7173 0.7173 0.7769 0.7769 1.8318 1.8318 1.9301 1.9301 4.3418 4.3418 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 0.9975 0.9975 0.8311 0.8311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1140 0.1120 ( 7322 PWs) bands (ev): -9.9727 -9.9727 -9.9628 -9.9628 -2.3731 -2.3731 -2.3336 -2.3336 -1.5827 -1.5827 -1.4185 -1.4185 -1.3637 -1.3637 -1.3077 -1.3077 -1.1905 -1.1905 -1.0211 -1.0211 -0.9924 -0.9924 -0.8613 -0.8613 -0.7545 -0.7545 -0.6894 -0.6894 -0.2338 -0.2338 -0.1150 -0.1150 0.7277 0.7277 0.7747 0.7747 1.8976 1.8976 1.9582 1.9582 4.3727 4.3727 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 0.9945 0.9945 0.8524 0.8524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2280 0.0000 ( 7322 PWs) bands (ev): -9.9684 -9.9684 -9.9630 -9.9630 -2.4411 -2.4411 -2.4042 -2.4042 -1.5856 -1.5856 -1.4284 -1.4284 -1.3659 -1.3659 -1.3119 -1.3119 -1.1922 -1.1922 -1.0194 -1.0194 -0.9978 -0.9978 -0.8612 -0.8612 -0.7788 -0.7788 -0.6651 -0.6651 -0.1982 -0.1982 -0.1567 -0.1567 0.7161 0.7161 0.7476 0.7476 2.3549 2.3549 2.4109 2.4109 4.2707 4.2707 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 0.9977 0.9977 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2280 0.1120 ( 7332 PWs) bands (ev): -9.9683 -9.9683 -9.9630 -9.9630 -2.4388 -2.4388 -2.4201 -2.4201 -1.5865 -1.5865 -1.4328 -1.4328 -1.3643 -1.3643 -1.3108 -1.3108 -1.1918 -1.1918 -1.0164 -1.0164 -0.9926 -0.9926 -0.8635 -0.8635 -0.7587 -0.7587 -0.6966 -0.6966 -0.1674 -0.1674 -0.1379 -0.1379 0.7246 0.7246 0.7520 0.7520 2.3827 2.3827 2.4319 2.4319 4.1760 4.1760 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 0.9957 0.9957 0.9683 0.9683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 7317 PWs) bands (ev): -9.3009 -9.3009 -9.2801 -9.2801 -2.5376 -2.5376 -2.5233 -2.5233 -1.8615 -1.8615 -1.7830 -1.7830 -1.2546 -1.2546 -1.1698 -1.1698 -1.0547 -1.0547 -0.9226 -0.9226 -0.8780 -0.8780 -0.8099 -0.8099 -0.7341 -0.7341 -0.6468 -0.6468 -0.2430 -0.2430 -0.0966 -0.0966 0.1915 0.1915 0.5136 0.5136 2.1829 2.1829 2.3356 2.3356 5.1001 5.1001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1120 ( 7300 PWs) bands (ev): -9.2963 -9.2963 -9.2847 -9.2847 -2.5363 -2.5363 -2.5254 -2.5254 -1.8560 -1.8560 -1.7879 -1.7879 -1.2511 -1.2511 -1.1802 -1.1802 -1.0525 -1.0525 -0.9223 -0.9223 -0.8773 -0.8773 -0.8115 -0.8115 -0.7111 -0.7111 -0.6644 -0.6644 -0.2427 -0.2427 -0.1140 -0.1140 0.2603 0.2603 0.4285 0.4285 2.2669 2.2669 2.3653 2.3653 5.2364 5.2364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1140-0.0000 ( 7323 PWs) bands (ev): -9.2967 -9.2967 -9.2813 -9.2813 -2.5352 -2.5352 -2.5128 -2.5128 -1.8680 -1.8680 -1.8100 -1.8100 -1.2517 -1.2517 -1.1736 -1.1736 -1.0586 -1.0586 -0.9254 -0.9254 -0.8904 -0.8904 -0.8130 -0.8130 -0.7397 -0.7397 -0.6495 -0.6495 -0.3129 -0.3129 -0.2185 -0.2185 0.2311 0.2311 0.4629 0.4629 2.5314 2.5314 2.6561 2.6561 5.0117 5.0117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1140 0.1120 ( 7321 PWs) bands (ev): -9.2936 -9.2936 -9.2843 -9.2843 -2.5350 -2.5350 -2.5134 -2.5134 -1.8645 -1.8645 -1.8158 -1.8158 -1.2501 -1.2501 -1.1825 -1.1825 -1.0565 -1.0565 -0.9245 -0.9245 -0.8903 -0.8903 -0.8145 -0.8145 -0.7165 -0.7165 -0.6683 -0.6683 -0.3187 -0.3187 -0.2407 -0.2407 0.3015 0.3015 0.4250 0.4250 2.5870 2.5870 2.6797 2.6797 5.0760 5.0760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2280-0.0000 ( 7328 PWs) bands (ev): -9.2906 -9.2906 -9.2844 -9.2844 -2.5341 -2.5341 -2.4991 -2.4991 -1.8717 -1.8717 -1.8456 -1.8456 -1.2486 -1.2486 -1.1782 -1.1782 -1.0621 -1.0621 -0.9296 -0.9296 -0.9015 -0.9015 -0.8165 -0.8165 -0.7444 -0.7444 -0.6521 -0.6521 -0.3702 -0.3702 -0.3156 -0.3156 0.3179 0.3179 0.3716 0.3716 2.8705 2.8705 2.9735 2.9735 4.9318 4.9318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2280 0.1120 ( 7332 PWs) bands (ev): -9.2905 -9.2905 -9.2844 -9.2844 -2.5339 -2.5339 -2.4992 -2.4992 -1.8734 -1.8734 -1.8493 -1.8493 -1.2491 -1.2491 -1.1852 -1.1852 -1.0602 -1.0602 -0.9272 -0.9272 -0.9026 -0.9026 -0.8177 -0.8177 -0.7214 -0.7214 -0.6719 -0.6719 -0.3777 -0.3777 -0.3374 -0.3374 0.3533 0.3533 0.3993 0.3993 2.9007 2.9007 2.9943 2.9943 4.9562 4.9562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 7277 PWs) bands (ev): -8.6704 -8.6704 -8.6607 -8.6607 -3.6545 -3.6545 -3.6476 -3.6476 -1.7335 -1.7335 -1.7228 -1.7228 -1.2206 -1.2206 -1.1926 -1.1926 -0.9831 -0.9831 -0.9522 -0.9522 -0.7396 -0.7396 -0.7319 -0.7319 -0.6247 -0.6247 -0.6224 -0.6224 0.1404 0.1404 0.2692 0.2692 0.7701 0.7701 0.9185 0.9185 2.7901 2.7901 2.8911 2.8911 4.5605 4.5606 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 0.8901 0.8901 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1120 ( 7292 PWs) bands (ev): -8.6683 -8.6683 -8.6627 -8.6627 -3.6534 -3.6534 -3.6492 -3.6492 -1.7318 -1.7318 -1.7244 -1.7244 -1.2204 -1.2204 -1.1965 -1.1965 -0.9822 -0.9822 -0.9521 -0.9521 -0.7367 -0.7367 -0.7315 -0.7315 -0.6239 -0.6239 -0.6228 -0.6228 0.1496 0.1496 0.2534 0.2534 0.8029 0.8029 0.8822 0.8822 2.8197 2.8197 2.9155 2.9155 4.5122 4.5125 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 0.4210 0.4210 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1140-0.0000 ( 7285 PWs) bands (ev): -8.6685 -8.6685 -8.6613 -8.6613 -3.6441 -3.6441 -3.6381 -3.6381 -1.7119 -1.7119 -1.7049 -1.7049 -1.2187 -1.2187 -1.1915 -1.1915 -0.9842 -0.9842 -0.9540 -0.9540 -0.7417 -0.7417 -0.7348 -0.7348 -0.6379 -0.6379 -0.6350 -0.6350 0.0447 0.0447 0.1560 0.1560 0.7802 0.7802 0.8857 0.8857 2.6988 2.6988 2.7920 2.7920 4.8946 4.8952 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 0.7941 0.7941 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1140 0.1120 ( 7293 PWs) bands (ev): -8.6672 -8.6672 -8.6626 -8.6626 -3.6433 -3.6433 -3.6390 -3.6390 -1.7105 -1.7105 -1.7064 -1.7064 -1.2190 -1.2190 -1.1951 -1.1951 -0.9833 -0.9833 -0.9541 -0.9541 -0.7388 -0.7388 -0.7338 -0.7338 -0.6376 -0.6376 -0.6355 -0.6355 0.0473 0.0473 0.1400 0.1400 0.8051 0.8051 0.8629 0.8629 2.7353 2.7353 2.8197 2.8197 4.8104 4.8104 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 0.3820 0.3820 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2280-0.0000 ( 7338 PWs) bands (ev): -8.6660 -8.6660 -8.6627 -8.6627 -3.6337 -3.6337 -3.6283 -3.6283 -1.6886 -1.6886 -1.6866 -1.6866 -1.2170 -1.2170 -1.1904 -1.1904 -0.9854 -0.9854 -0.9564 -0.9564 -0.7447 -0.7447 -0.7386 -0.7386 -0.6507 -0.6507 -0.6474 -0.6474 -0.0475 -0.0475 0.0497 0.0497 0.8120 0.8120 0.8386 0.8386 2.6103 2.6103 2.6834 2.6834 5.3479 5.3481 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 0.2718 0.2718 0.0501 0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2280 0.1120 ( 7300 PWs) bands (ev): -8.6659 -8.6659 -8.6627 -8.6627 -3.6333 -3.6333 -3.6285 -3.6285 -1.6886 -1.6886 -1.6868 -1.6868 -1.2175 -1.2175 -1.1938 -1.1938 -0.9843 -0.9843 -0.9564 -0.9564 -0.7418 -0.7418 -0.7366 -0.7366 -0.6511 -0.6511 -0.6477 -0.6477 -0.0499 -0.0499 0.0345 0.0345 0.8142 0.8142 0.8406 0.8406 2.6470 2.6470 2.7196 2.7196 5.2043 5.2044 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 0.2411 0.2411 0.0436 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.7986 ev ! total energy = -302.30043941 Ry Harris-Foulkes estimate = -302.30043942 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.23237965 Ry hartree contribution = 137.12946618 Ry xc contribution = -122.07851210 Ry ewald contribution = -100.11853762 Ry smearing contrib. (-TS) = -0.00047623 Ry convergence has been achieved in 10 iterations Writing output data file CuTe.save init_run : 1.65s CPU 1.77s WALL ( 1 calls) electrons : 46.86s CPU 47.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.42s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.17s CPU 39.73s WALL ( 11 calls) sum_band : 6.95s CPU 7.06s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.68s CPU 0.70s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 690 calls) cegterg : 37.90s CPU 38.32s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.34s WALL ( 330 calls) addusdens : 0.36s CPU 0.37s WALL ( 11 calls) Called by *egterg: h_psi : 26.72s CPU 27.23s WALL ( 1211 calls) s_psi : 0.87s CPU 0.87s WALL ( 1211 calls) g_psi : 0.03s CPU 0.03s WALL ( 851 calls) cdiaghg : 8.87s CPU 8.81s WALL ( 1151 calls) cegterg:over : 0.96s CPU 0.98s WALL ( 851 calls) cegterg:upda : 0.59s CPU 0.62s WALL ( 851 calls) cegterg:last : 0.23s CPU 0.26s WALL ( 330 calls) cdiaghg:chol : 0.34s CPU 0.38s WALL ( 1151 calls) cdiaghg:inve : 0.08s CPU 0.07s WALL ( 1151 calls) cdiaghg:para : 0.67s CPU 0.57s WALL ( 2302 calls) Called by h_psi: h_psi:vloc : 24.63s CPU 25.06s WALL ( 1211 calls) h_psi:vnl : 2.05s CPU 2.13s WALL ( 1211 calls) add_vuspsi : 0.97s CPU 1.03s WALL ( 1211 calls) General routines calbec : 1.40s CPU 1.42s WALL ( 1541 calls) fft : 0.12s CPU 0.12s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 28.38s CPU 29.01s WALL ( 171368 calls) interpolate : 0.05s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 19.94s CPU 20.22s WALL ( 171791 calls) PWSCF : 53.04s CPU 55.23s WALL This run was terminated on: 16:51:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=