Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:15 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 66 66 17 3051 3051 424 Max 67 67 18 3055 3055 432 Sum 4807 4807 1285 219819 219819 30923 bravais-lattice index = 14 lattice parameter (alat) = 14.7668 a.u. unit-cell volume = 2276.8858 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.766767 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 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 Cr 14.00 51.99610 Cr( 1.00) Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found (10 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 =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion 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 =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 219819 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.80 Mb ( 778, 152) NL pseudopotentials 2.83 Mb ( 389, 476) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3054) G-vector shells 0.01 Mb ( 967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.22 Mb ( 778, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 2.21 Mb ( 476, 2, 152) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 125.99213, renormalised to 126.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 87.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 31.6 secs total energy = -1151.29275934 Ry Harris-Foulkes estimate = -1160.24634746 Ry estimated scf accuracy < 10.53115964 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-03, avg # of iterations = 4.8 total cpu time spent up to now is 61.0 secs total energy = -1138.95910902 Ry Harris-Foulkes estimate = -1196.97874663 Ry estimated scf accuracy < 353.51487349 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-03, avg # of iterations = 4.0 total cpu time spent up to now is 85.7 secs total energy = -1153.53112883 Ry Harris-Foulkes estimate = -1165.94707786 Ry estimated scf accuracy < 64.20197862 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-03, avg # of iterations = 3.0 total cpu time spent up to now is 105.4 secs total energy = -1158.78956886 Ry Harris-Foulkes estimate = -1159.00364507 Ry estimated scf accuracy < 1.64959577 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 121.3 secs total energy = -1158.85805864 Ry Harris-Foulkes estimate = -1158.91704444 Ry estimated scf accuracy < 0.41437487 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 4.8 total cpu time spent up to now is 140.9 secs total energy = -1158.84755842 Ry Harris-Foulkes estimate = -1159.09212382 Ry estimated scf accuracy < 7.20730751 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 157.5 secs total energy = -1158.84690868 Ry Harris-Foulkes estimate = -1158.93266693 Ry estimated scf accuracy < 0.97604610 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 172.7 secs total energy = -1158.82904062 Ry Harris-Foulkes estimate = -1158.87162727 Ry estimated scf accuracy < 0.24517357 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 2.7 total cpu time spent up to now is 189.6 secs total energy = -1158.85853347 Ry Harris-Foulkes estimate = -1158.86030881 Ry estimated scf accuracy < 0.02692195 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 5.0 total cpu time spent up to now is 208.1 secs total energy = -1158.85787292 Ry Harris-Foulkes estimate = -1158.86089700 Ry estimated scf accuracy < 0.01971295 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 2.0 total cpu time spent up to now is 224.0 secs total energy = -1158.85935367 Ry Harris-Foulkes estimate = -1158.85938417 Ry estimated scf accuracy < 0.00016816 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 6.5 total cpu time spent up to now is 253.9 secs total energy = -1158.85948370 Ry Harris-Foulkes estimate = -1158.85951784 Ry estimated scf accuracy < 0.00034596 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.9 total cpu time spent up to now is 270.0 secs total energy = -1158.85949808 Ry Harris-Foulkes estimate = -1158.85950041 Ry estimated scf accuracy < 0.00005146 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 285.1 secs total energy = -1158.85949947 Ry Harris-Foulkes estimate = -1158.85949997 Ry estimated scf accuracy < 0.00000661 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 3.4 total cpu time spent up to now is 302.5 secs total energy = -1158.85950015 Ry Harris-Foulkes estimate = -1158.85950033 Ry estimated scf accuracy < 0.00000337 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 1.0 total cpu time spent up to now is 317.6 secs total energy = -1158.85950018 Ry Harris-Foulkes estimate = -1158.85950027 Ry estimated scf accuracy < 0.00000091 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-10, avg # of iterations = 1.2 total cpu time spent up to now is 332.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27389 PWs) bands (ev): -62.8408 -62.8408 -62.8348 -62.8348 -62.8348 -62.8348 -62.8347 -62.8347 -34.9147 -34.9147 -34.9144 -34.9144 -34.9143 -34.9143 -34.9124 -34.9124 -33.9646 -33.9646 -33.9634 -33.9634 -33.9595 -33.9595 -33.9595 -33.9595 -33.9117 -33.9117 -33.9116 -33.9116 -33.9090 -33.9090 -33.9089 -33.9089 -4.3703 -4.3703 -2.9452 -2.9452 -2.7386 -2.7386 -2.7362 -2.7362 -2.7362 -2.7362 -2.4719 -2.4719 -2.4694 -2.4694 -2.4694 -2.4694 2.0146 2.0146 2.6572 2.6572 2.8988 2.8988 2.8988 2.8988 2.9366 2.9366 3.6013 3.6013 3.6013 3.6013 4.6224 4.6224 4.6224 4.6224 4.6244 4.6244 4.7091 4.7091 4.7091 4.7091 4.8496 4.8496 5.0403 5.0403 5.0403 5.0403 5.6522 5.6522 5.6522 5.6522 6.0301 6.0301 6.0547 6.0547 6.0547 6.0547 6.2205 6.2205 6.2205 6.2205 6.2822 6.2822 6.2822 6.2822 6.4501 6.4501 6.5399 6.5399 6.6522 6.6522 6.7800 6.7800 6.7800 6.7800 6.9165 6.9165 6.9165 6.9165 7.2850 7.2850 7.6022 7.6022 7.6022 7.6022 8.0536 8.0536 8.0536 8.0536 8.0812 8.0812 8.3940 8.3940 8.4244 8.4244 8.4244 8.4244 8.4275 8.4275 8.4830 8.4830 8.5184 8.5184 8.5185 8.5185 9.3584 9.3584 9.3584 9.3584 10.6545 10.6545 10.7094 10.7094 10.7094 10.7094 10.7303 10.7303 10.9898 10.9898 10.9898 10.9898 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 0.7799 0.7799 0.2743 0.2743 0.2742 0.2742 0.2315 0.2315 0.0051 0.0051 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 27517 PWs) bands (ev): -62.8394 -62.8394 -62.8376 -62.8376 -62.8376 -62.8376 -62.8376 -62.8376 -34.9151 -34.9151 -34.9148 -34.9148 -34.9145 -34.9145 -34.9125 -34.9125 -33.9647 -33.9647 -33.9634 -33.9634 -33.9604 -33.9604 -33.9597 -33.9597 -33.9118 -33.9118 -33.9114 -33.9114 -33.9097 -33.9097 -33.9095 -33.9095 -4.2040 -4.2040 -3.1323 -3.1323 -2.8271 -2.8271 -2.7132 -2.7132 -2.7111 -2.7111 -2.5449 -2.5449 -2.5159 -2.5159 -2.5147 -2.5147 2.3455 2.3455 2.8551 2.8551 3.1073 3.1073 3.1328 3.1328 3.3825 3.3825 3.7621 3.7621 3.7705 3.7705 4.5461 4.5461 4.5971 4.5971 4.6201 4.6201 4.6688 4.6688 4.6868 4.6868 4.8057 4.8057 5.0165 5.0165 5.0193 5.0193 5.5185 5.5185 5.5608 5.5608 5.6432 5.6432 5.7771 5.7771 5.8032 5.8032 5.9117 5.9117 6.0789 6.0789 6.1012 6.1012 6.1171 6.1171 6.1254 6.1254 6.4738 6.4738 6.7461 6.7461 6.7998 6.7998 6.8867 6.8867 6.9490 6.9490 6.9986 6.9986 7.2631 7.2631 7.7244 7.7244 7.7736 7.7736 7.8036 7.8036 7.9750 7.9750 8.0108 8.0108 8.3938 8.3938 8.4203 8.4203 8.4331 8.4331 8.4366 8.4366 8.4549 8.4549 8.4977 8.4977 8.6303 8.6303 8.9532 8.9532 9.1740 9.1740 10.0543 10.0543 10.2157 10.2157 10.2829 10.2829 10.4665 10.4665 10.5377 10.5377 10.5610 10.5610 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 0.7822 0.7822 0.3395 0.3395 0.1663 0.1663 0.1337 0.1337 0.0388 0.0388 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 27454 PWs) bands (ev): -62.8377 -62.8377 -62.8371 -62.8371 -62.8369 -62.8369 -62.8369 -62.8369 -34.9149 -34.9149 -34.9147 -34.9147 -34.9140 -34.9140 -34.9127 -34.9127 -33.9644 -33.9644 -33.9619 -33.9619 -33.9618 -33.9618 -33.9595 -33.9595 -33.9116 -33.9116 -33.9105 -33.9105 -33.9104 -33.9104 -33.9093 -33.9093 -3.8305 -3.8305 -3.6245 -3.6245 -2.7124 -2.7124 -2.7103 -2.7103 -2.6674 -2.6674 -2.6640 -2.6640 -2.5817 -2.5817 -2.5815 -2.5815 2.8942 2.8942 2.9400 2.9400 3.4100 3.4100 3.4295 3.4295 3.9132 3.9132 3.9410 3.9410 3.9534 3.9534 4.3611 4.3611 4.5592 4.5592 4.5682 4.5682 4.6227 4.6227 4.6815 4.6815 4.9456 4.9456 4.9689 4.9689 5.0220 5.0220 5.1140 5.1140 5.2132 5.2132 5.2541 5.2541 5.7309 5.7309 5.7518 5.7518 5.7994 5.7994 5.8486 5.8486 5.9012 5.9012 6.0121 6.0121 6.0152 6.0152 6.0920 6.0920 6.2379 6.2379 6.8659 6.8659 7.0078 7.0078 7.0734 7.0734 7.1642 7.1642 7.1736 7.1736 7.6946 7.6946 7.9050 7.9050 7.9533 7.9533 7.9568 7.9568 8.0811 8.0811 8.2266 8.2266 8.4046 8.4046 8.4211 8.4211 8.4598 8.4598 8.5217 8.5217 8.5253 8.5253 8.6784 8.6784 8.7332 8.7332 8.8245 8.8245 9.6730 9.6730 9.9191 9.9191 9.9885 9.9885 10.1410 10.1410 10.1858 10.1858 10.3200 10.3200 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 0.6192 0.6192 0.3262 0.3262 0.0274 0.0274 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 27517 PWs) bands (ev): -62.8394 -62.8394 -62.8377 -62.8377 -62.8376 -62.8376 -62.8375 -62.8375 -34.9150 -34.9150 -34.9147 -34.9147 -34.9146 -34.9146 -34.9125 -34.9125 -33.9647 -33.9647 -33.9634 -33.9634 -33.9604 -33.9604 -33.9597 -33.9597 -33.9118 -33.9118 -33.9114 -33.9114 -33.9097 -33.9097 -33.9095 -33.9095 -4.2040 -4.2040 -3.1323 -3.1323 -2.8272 -2.8272 -2.7131 -2.7131 -2.7111 -2.7111 -2.5450 -2.5450 -2.5159 -2.5159 -2.5147 -2.5147 2.3455 2.3455 2.8551 2.8551 3.1073 3.1073 3.1328 3.1328 3.3825 3.3825 3.7621 3.7621 3.7705 3.7705 4.5460 4.5460 4.5971 4.5971 4.6201 4.6201 4.6689 4.6689 4.6868 4.6868 4.8057 4.8057 5.0165 5.0165 5.0193 5.0193 5.5185 5.5185 5.5608 5.5608 5.6432 5.6432 5.7771 5.7771 5.8032 5.8032 5.9117 5.9117 6.0789 6.0789 6.1012 6.1012 6.1171 6.1171 6.1255 6.1255 6.4738 6.4738 6.7461 6.7461 6.7998 6.7998 6.8867 6.8867 6.9490 6.9490 6.9986 6.9986 7.2631 7.2631 7.7244 7.7244 7.7736 7.7736 7.8036 7.8036 7.9750 7.9750 8.0108 8.0108 8.3938 8.3938 8.4203 8.4203 8.4331 8.4331 8.4366 8.4366 8.4549 8.4549 8.4977 8.4977 8.6303 8.6303 8.9532 8.9532 9.1740 9.1740 10.0543 10.0543 10.2157 10.2157 10.2829 10.2829 10.4665 10.4665 10.5377 10.5377 10.5610 10.5610 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 0.7822 0.7822 0.3394 0.3394 0.1662 0.1662 0.1337 0.1337 0.0388 0.0388 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 27418 PWs) bands (ev): -62.8381 -62.8381 -62.8369 -62.8369 -62.8359 -62.8359 -62.8358 -62.8358 -34.9148 -34.9148 -34.9145 -34.9145 -34.9143 -34.9143 -34.9125 -34.9125 -33.9643 -33.9643 -33.9632 -33.9632 -33.9599 -33.9599 -33.9599 -33.9599 -33.9114 -33.9114 -33.9113 -33.9113 -33.9094 -33.9094 -33.9094 -33.9094 -4.1490 -4.1490 -3.0047 -3.0047 -2.8371 -2.8371 -2.8085 -2.8085 -2.8073 -2.8073 -2.7983 -2.7983 -2.4182 -2.4182 -2.4167 -2.4167 2.4854 2.4854 2.9382 2.9382 3.2838 3.2838 3.2856 3.2856 3.3347 3.3347 3.8015 3.8015 3.8788 3.8788 4.4740 4.4740 4.5582 4.5582 4.6053 4.6053 4.6068 4.6068 4.7504 4.7504 4.8455 4.8455 5.0005 5.0005 5.0055 5.0055 5.5238 5.5238 5.5511 5.5511 5.5700 5.5700 5.6250 5.6250 5.7118 5.7118 5.8349 5.8349 5.9592 5.9592 6.1489 6.1489 6.2105 6.2105 6.3324 6.3324 6.4533 6.4533 6.5436 6.5436 6.5696 6.5696 6.7081 6.7081 6.8602 6.8602 7.0447 7.0447 7.2571 7.2571 7.5844 7.5844 7.7853 7.7853 7.8361 7.8361 8.0097 8.0097 8.0508 8.0508 8.3216 8.3216 8.4114 8.4114 8.4416 8.4416 8.4472 8.4472 8.4906 8.4906 8.5470 8.5470 8.5607 8.5607 8.9677 8.9677 9.3232 9.3232 9.8974 9.8974 9.9448 9.9448 9.9636 9.9636 10.1571 10.1571 10.7226 10.7226 10.7237 10.7237 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 0.9986 0.9986 0.4972 0.4972 0.0966 0.0966 0.0664 0.0664 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 27532 PWs) bands (ev): -62.8392 -62.8392 -62.8387 -62.8387 -62.8376 -62.8376 -62.8375 -62.8375 -34.9150 -34.9150 -34.9148 -34.9148 -34.9141 -34.9141 -34.9131 -34.9131 -33.9643 -33.9643 -33.9627 -33.9627 -33.9614 -33.9614 -33.9600 -33.9600 -33.9117 -33.9117 -33.9110 -33.9110 -33.9103 -33.9103 -33.9096 -33.9096 -3.8008 -3.8008 -3.4015 -3.4015 -3.0860 -3.0860 -2.8780 -2.8780 -2.7992 -2.7992 -2.5710 -2.5710 -2.4633 -2.4633 -2.4448 -2.4448 3.0078 3.0078 3.1853 3.1853 3.5457 3.5457 3.6012 3.6012 3.8381 3.8381 4.0274 4.0274 4.0988 4.0988 4.2637 4.2637 4.4569 4.4569 4.5610 4.5610 4.6209 4.6209 4.7236 4.7236 4.8030 4.8030 4.8328 4.8328 4.9516 4.9516 5.0713 5.0713 5.2354 5.2354 5.4965 5.4965 5.5668 5.5668 5.6946 5.6946 5.7626 5.7626 5.8068 5.8068 5.9207 5.9207 6.1204 6.1204 6.1755 6.1755 6.2329 6.2329 6.3754 6.3754 6.5824 6.5824 6.7117 6.7117 6.7863 6.7863 6.9645 6.9645 7.1218 7.1218 7.2114 7.2114 7.5565 7.5565 7.9129 7.9129 8.1109 8.1109 8.1805 8.1805 8.3361 8.3361 8.3838 8.3838 8.4303 8.4303 8.4534 8.4534 8.5540 8.5540 8.6339 8.6339 8.7027 8.7027 8.9521 8.9521 9.0762 9.0762 9.5318 9.5318 9.6390 9.6390 9.8046 9.8046 10.1260 10.1260 10.1759 10.1759 10.2539 10.2539 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 0.9960 0.9960 0.8826 0.8826 0.1974 0.1974 0.0431 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 27547 PWs) bands (ev): -62.8393 -62.8393 -62.8387 -62.8387 -62.8381 -62.8381 -62.8377 -62.8377 -34.9151 -34.9151 -34.9148 -34.9148 -34.9143 -34.9143 -34.9129 -34.9129 -33.9645 -33.9645 -33.9629 -33.9629 -33.9612 -33.9612 -33.9598 -33.9598 -33.9119 -33.9119 -33.9111 -33.9111 -33.9102 -33.9102 -33.9096 -33.9096 -3.9440 -3.9440 -3.2485 -3.2485 -3.1631 -3.1631 -2.7354 -2.7354 -2.6807 -2.6807 -2.6112 -2.6112 -2.5653 -2.5653 -2.4253 -2.4253 2.7621 2.7621 3.1126 3.1126 3.3464 3.3464 3.5869 3.5869 3.7524 3.7524 3.9477 3.9477 3.9846 3.9846 4.3701 4.3701 4.4584 4.4584 4.5897 4.5897 4.6116 4.6116 4.6553 4.6553 4.8494 4.8494 4.8791 4.8791 4.9214 4.9214 5.1415 5.1415 5.4361 5.4361 5.5288 5.5288 5.6209 5.6209 5.6977 5.6977 5.7809 5.7809 5.8790 5.8790 5.9638 5.9638 6.0287 6.0287 6.2898 6.2898 6.4130 6.4130 6.5284 6.5284 6.5994 6.5994 6.7198 6.7198 6.8434 6.8434 7.0369 7.0369 7.0942 7.0942 7.2151 7.2151 7.7713 7.7713 7.9652 7.9652 8.0729 8.0729 8.1660 8.1660 8.3369 8.3369 8.3593 8.3593 8.4180 8.4180 8.4519 8.4519 8.4619 8.4619 8.5557 8.5557 8.7019 8.7019 8.7780 8.7780 9.1484 9.1484 9.7923 9.7923 9.8575 9.8575 9.9808 9.9808 10.0635 10.0635 10.1759 10.1759 10.2837 10.2837 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 0.9958 0.9958 0.9784 0.9784 0.3778 0.3778 0.0479 0.0479 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 27454 PWs) bands (ev): -62.8377 -62.8377 -62.8372 -62.8372 -62.8369 -62.8369 -62.8368 -62.8368 -34.9149 -34.9149 -34.9146 -34.9146 -34.9141 -34.9141 -34.9127 -34.9127 -33.9644 -33.9644 -33.9619 -33.9619 -33.9618 -33.9618 -33.9595 -33.9595 -33.9116 -33.9116 -33.9105 -33.9105 -33.9104 -33.9104 -33.9093 -33.9093 -3.8305 -3.8305 -3.6244 -3.6244 -2.7124 -2.7124 -2.7104 -2.7104 -2.6674 -2.6674 -2.6639 -2.6639 -2.5817 -2.5817 -2.5815 -2.5815 2.8942 2.8942 2.9401 2.9401 3.4099 3.4099 3.4295 3.4295 3.9132 3.9132 3.9410 3.9410 3.9534 3.9534 4.3611 4.3611 4.5592 4.5592 4.5682 4.5682 4.6227 4.6227 4.6815 4.6815 4.9456 4.9456 4.9689 4.9689 5.0220 5.0220 5.1140 5.1140 5.2132 5.2132 5.2541 5.2541 5.7310 5.7310 5.7518 5.7518 5.7994 5.7994 5.8486 5.8486 5.9011 5.9011 6.0120 6.0120 6.0152 6.0152 6.0920 6.0920 6.2378 6.2378 6.8659 6.8659 7.0078 7.0078 7.0735 7.0735 7.1643 7.1643 7.1736 7.1736 7.6946 7.6946 7.9050 7.9050 7.9533 7.9533 7.9568 7.9568 8.0811 8.0811 8.2266 8.2266 8.4046 8.4046 8.4211 8.4211 8.4598 8.4598 8.5217 8.5217 8.5253 8.5253 8.6784 8.6784 8.7332 8.7332 8.8245 8.8245 9.6730 9.6730 9.9191 9.9191 9.9885 9.9885 10.1410 10.1410 10.1858 10.1858 10.3200 10.3200 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 0.6191 0.6191 0.3260 0.3260 0.0273 0.0273 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 27532 PWs) bands (ev): -62.8392 -62.8392 -62.8388 -62.8388 -62.8376 -62.8376 -62.8375 -62.8375 -34.9150 -34.9150 -34.9148 -34.9148 -34.9141 -34.9141 -34.9131 -34.9131 -33.9642 -33.9642 -33.9627 -33.9627 -33.9614 -33.9614 -33.9600 -33.9600 -33.9117 -33.9117 -33.9110 -33.9110 -33.9103 -33.9103 -33.9096 -33.9096 -3.8008 -3.8008 -3.4015 -3.4015 -3.0860 -3.0860 -2.8781 -2.8781 -2.7992 -2.7992 -2.5710 -2.5710 -2.4633 -2.4633 -2.4448 -2.4448 3.0079 3.0079 3.1853 3.1853 3.5456 3.5456 3.6011 3.6011 3.8381 3.8381 4.0274 4.0274 4.0988 4.0988 4.2637 4.2637 4.4569 4.4569 4.5610 4.5610 4.6209 4.6209 4.7236 4.7236 4.8030 4.8030 4.8328 4.8328 4.9516 4.9516 5.0713 5.0713 5.2354 5.2354 5.4965 5.4965 5.5668 5.5668 5.6946 5.6946 5.7626 5.7626 5.8068 5.8068 5.9207 5.9207 6.1204 6.1204 6.1755 6.1755 6.2329 6.2329 6.3754 6.3754 6.5824 6.5824 6.7117 6.7117 6.7863 6.7863 6.9646 6.9646 7.1218 7.1218 7.2114 7.2114 7.5565 7.5565 7.9129 7.9129 8.1109 8.1109 8.1805 8.1805 8.3361 8.3361 8.3838 8.3838 8.4303 8.4303 8.4534 8.4534 8.5540 8.5540 8.6339 8.6339 8.7027 8.7027 8.9521 8.9521 9.0762 9.0762 9.5318 9.5318 9.6390 9.6390 9.8046 9.8046 10.1260 10.1260 10.1759 10.1759 10.2539 10.2539 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 0.9960 0.9960 0.8826 0.8826 0.1974 0.1974 0.0431 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 27538 PWs) bands (ev): -62.8407 -62.8407 -62.8406 -62.8406 -62.8361 -62.8361 -62.8361 -62.8361 -34.9147 -34.9147 -34.9146 -34.9146 -34.9139 -34.9139 -34.9138 -34.9138 -33.9634 -33.9634 -33.9633 -33.9633 -33.9608 -33.9608 -33.9608 -33.9608 -33.9116 -33.9116 -33.9115 -33.9115 -33.9098 -33.9098 -33.9098 -33.9098 -3.5583 -3.5583 -3.5583 -3.5583 -2.9616 -2.9616 -2.9615 -2.9615 -2.8672 -2.8672 -2.8672 -2.8672 -2.3736 -2.3736 -2.3736 -2.3736 3.3888 3.3888 3.3888 3.3888 3.6441 3.6441 3.6441 3.6441 3.8414 3.8414 3.8414 3.8414 4.3831 4.3831 4.3831 4.3831 4.5139 4.5139 4.5139 4.5139 4.6276 4.6276 4.6276 4.6276 4.8627 4.8627 4.8627 4.8627 4.9259 4.9259 4.9259 4.9259 5.3731 5.3731 5.3731 5.3731 5.4829 5.4829 5.4829 5.4829 5.6184 5.6184 5.6184 5.6184 5.9010 5.9010 5.9010 5.9010 6.1275 6.1275 6.1275 6.1275 6.4142 6.4142 6.4142 6.4142 6.7513 6.7513 6.7513 6.7513 7.0424 7.0424 7.0424 7.0424 7.3478 7.3478 7.3478 7.3478 7.7950 7.7950 7.7950 7.7950 8.3487 8.3487 8.3487 8.3487 8.4420 8.4420 8.4420 8.4420 8.5932 8.5932 8.5932 8.5932 8.7852 8.7852 8.7852 8.7852 9.1084 9.1084 9.1084 9.1084 9.3646 9.3646 9.3646 9.3646 9.5050 9.5050 9.5050 9.5050 10.5948 10.5948 10.5948 10.5948 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 0.9900 0.9900 0.9900 0.9900 0.0940 0.0940 0.0940 0.0940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 27532 PWs) bands (ev): -62.8392 -62.8392 -62.8388 -62.8388 -62.8376 -62.8376 -62.8375 -62.8375 -34.9150 -34.9150 -34.9148 -34.9148 -34.9141 -34.9141 -34.9131 -34.9131 -33.9642 -33.9642 -33.9627 -33.9627 -33.9614 -33.9614 -33.9600 -33.9600 -33.9117 -33.9117 -33.9110 -33.9110 -33.9103 -33.9103 -33.9096 -33.9096 -3.8008 -3.8008 -3.4015 -3.4015 -3.0860 -3.0860 -2.8781 -2.8781 -2.7992 -2.7992 -2.5710 -2.5710 -2.4633 -2.4633 -2.4448 -2.4448 3.0079 3.0079 3.1853 3.1853 3.5457 3.5457 3.6011 3.6011 3.8381 3.8381 4.0274 4.0274 4.0988 4.0988 4.2637 4.2637 4.4569 4.4569 4.5610 4.5610 4.6209 4.6209 4.7236 4.7236 4.8030 4.8030 4.8328 4.8328 4.9516 4.9516 5.0713 5.0713 5.2354 5.2354 5.4965 5.4965 5.5668 5.5668 5.6946 5.6946 5.7626 5.7626 5.8068 5.8068 5.9207 5.9207 6.1204 6.1204 6.1755 6.1755 6.2329 6.2329 6.3754 6.3754 6.5824 6.5824 6.7117 6.7117 6.7863 6.7863 6.9646 6.9646 7.1218 7.1218 7.2114 7.2114 7.5565 7.5565 7.9129 7.9129 8.1109 8.1109 8.1805 8.1805 8.3361 8.3361 8.3838 8.3838 8.4303 8.4303 8.4534 8.4534 8.5540 8.5540 8.6339 8.6339 8.7027 8.7027 8.9521 8.9521 9.0762 9.0762 9.5318 9.5318 9.6390 9.6390 9.8046 9.8046 10.1260 10.1260 10.1759 10.1759 10.2539 10.2539 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 0.9960 0.9960 0.8826 0.8826 0.1975 0.1975 0.0431 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 27547 PWs) bands (ev): -62.8393 -62.8393 -62.8388 -62.8388 -62.8380 -62.8380 -62.8377 -62.8377 -34.9150 -34.9150 -34.9148 -34.9148 -34.9143 -34.9143 -34.9129 -34.9129 -33.9645 -33.9645 -33.9629 -33.9629 -33.9612 -33.9612 -33.9598 -33.9598 -33.9119 -33.9119 -33.9111 -33.9111 -33.9102 -33.9102 -33.9096 -33.9096 -3.9440 -3.9440 -3.2485 -3.2485 -3.1631 -3.1631 -2.7355 -2.7355 -2.6807 -2.6807 -2.6113 -2.6113 -2.5652 -2.5652 -2.4253 -2.4253 2.7621 2.7621 3.1126 3.1126 3.3464 3.3464 3.5869 3.5869 3.7524 3.7524 3.9477 3.9477 3.9846 3.9846 4.3700 4.3700 4.4584 4.4584 4.5896 4.5896 4.6117 4.6117 4.6553 4.6553 4.8494 4.8494 4.8791 4.8791 4.9214 4.9214 5.1415 5.1415 5.4361 5.4361 5.5288 5.5288 5.6209 5.6209 5.6977 5.6977 5.7808 5.7808 5.8790 5.8790 5.9638 5.9638 6.0287 6.0287 6.2898 6.2898 6.4130 6.4130 6.5284 6.5284 6.5994 6.5994 6.7198 6.7198 6.8433 6.8433 7.0369 7.0369 7.0942 7.0942 7.2151 7.2151 7.7713 7.7713 7.9652 7.9652 8.0729 8.0729 8.1660 8.1660 8.3369 8.3369 8.3593 8.3593 8.4180 8.4180 8.4519 8.4519 8.4619 8.4619 8.5557 8.5557 8.7019 8.7019 8.7780 8.7780 9.1484 9.1484 9.7923 9.7923 9.8574 9.8574 9.9808 9.9808 10.0635 10.0635 10.1759 10.1759 10.2837 10.2837 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 0.9958 0.9958 0.9784 0.9784 0.3778 0.3778 0.0478 0.0478 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 27604 PWs) bands (ev): -62.8399 -62.8399 -62.8398 -62.8398 -62.8387 -62.8387 -62.8386 -62.8386 -34.9151 -34.9151 -34.9150 -34.9150 -34.9138 -34.9138 -34.9137 -34.9137 -33.9642 -33.9642 -33.9626 -33.9626 -33.9619 -33.9619 -33.9603 -33.9603 -33.9118 -33.9118 -33.9108 -33.9108 -33.9108 -33.9108 -33.9098 -33.9098 -3.4754 -3.4754 -3.4754 -3.4754 -3.2419 -3.2419 -3.2404 -3.2404 -2.5314 -2.5314 -2.5285 -2.5285 -2.5096 -2.5096 -2.5081 -2.5081 3.3621 3.3621 3.4386 3.4386 3.4844 3.4844 3.5338 3.5338 4.1254 4.1254 4.1397 4.1397 4.1411 4.1411 4.2222 4.2222 4.4059 4.4059 4.4433 4.4433 4.6482 4.6482 4.6496 4.6496 4.7571 4.7571 4.7886 4.7886 4.8015 4.8015 5.0319 5.0319 5.3355 5.3355 5.3793 5.3793 5.4686 5.4686 5.6183 5.6183 5.9253 5.9253 5.9465 5.9465 6.0148 6.0148 6.0628 6.0628 6.0879 6.0879 6.0939 6.0939 6.4122 6.4122 6.4614 6.4614 6.6287 6.6287 6.6553 6.6553 6.9140 6.9140 6.9300 6.9300 7.1449 7.1449 7.1512 7.1512 8.1502 8.1502 8.1619 8.1619 8.1913 8.1913 8.2123 8.2123 8.3900 8.3900 8.4161 8.4161 8.5057 8.5057 8.5346 8.5346 8.7402 8.7402 8.7627 8.7627 9.0730 9.0730 9.0835 9.0835 9.4575 9.4575 9.4740 9.4740 9.8006 9.8006 9.8452 9.8452 10.1096 10.1096 10.1179 10.1179 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 0.8260 0.8260 0.4112 0.4112 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.4112 ev ! total energy = -1158.85950022 Ry Harris-Foulkes estimate = -1158.85950023 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -622.64192548 Ry hartree contribution = 376.78187615 Ry xc contribution = -301.11370988 Ry ewald contribution = -611.88321113 Ry smearing contrib. (-TS) = -0.00252988 Ry convergence has been achieved in 17 iterations Writing output data file Cr2CuTe4.save init_run : 7.04s CPU 7.21s WALL ( 1 calls) electrons : 321.26s CPU 323.03s WALL ( 1 calls) Called by init_run: wfcinit : 6.61s CPU 6.66s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 273.98s CPU 275.32s WALL ( 17 calls) sum_band : 43.62s CPU 43.96s WALL ( 17 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.21s CPU 0.23s WALL ( 18 calls) newd : 3.30s CPU 3.38s WALL ( 18 calls) mix_rho : 0.16s CPU 0.17s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.85s WALL ( 455 calls) cegterg : 261.53s CPU 262.81s WALL ( 221 calls) Called by sum_band: sum_band:bec : 2.73s CPU 2.75s WALL ( 221 calls) addusdens : 1.39s CPU 1.41s WALL ( 17 calls) Called by *egterg: h_psi : 193.19s CPU 194.45s WALL ( 884 calls) s_psi : 14.37s CPU 14.30s WALL ( 884 calls) g_psi : 0.21s CPU 0.24s WALL ( 650 calls) cdiaghg : 30.83s CPU 30.83s WALL ( 871 calls) cegterg:over : 10.12s CPU 10.17s WALL ( 650 calls) cegterg:upda : 8.14s CPU 8.16s WALL ( 650 calls) cegterg:last : 3.53s CPU 3.55s WALL ( 221 calls) cdiaghg:chol : 1.51s CPU 1.54s WALL ( 871 calls) cdiaghg:inve : 1.28s CPU 1.19s WALL ( 871 calls) cdiaghg:para : 2.32s CPU 2.35s WALL ( 1742 calls) Called by h_psi: h_psi:vloc : 163.79s CPU 165.04s WALL ( 884 calls) h_psi:vnl : 28.80s CPU 28.83s WALL ( 884 calls) add_vuspsi : 15.01s CPU 15.02s WALL ( 884 calls) General routines calbec : 19.24s CPU 19.27s WALL ( 1105 calls) fft : 0.34s CPU 0.37s WALL ( 338 calls) fftw : 186.82s CPU 188.63s WALL ( 399408 calls) Parallel routines fft_scatter : 75.89s CPU 76.19s WALL ( 399746 calls) PWSCF : 5m38.59s CPU 5m43.36s WALL This run was terminated on: 12:13:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=