Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:44:52 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 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 54 54 14 2262 2262 320 Max 55 55 15 2268 2268 325 Sum 3931 3931 1069 163041 163041 23289 bravais-lattice index = 14 lattice parameter (alat) = 13.3703 a.u. unit-cell volume = 1690.0712 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 118.00 number of Kohn-Sham states= 142 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)= 13.370264 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 1.00) Ti 12.00 47.86700 Ti( 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 =( 0.0000000 ) ( -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 =( -0.2500000 ) ( 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 =( 0.0000000 ) ( 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 =( -0.2500000 ) ( 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: 163041 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 576, 142) NL pseudopotentials 2.09 Mb ( 288, 476) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2264) G-vector shells 0.01 Mb ( 758) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.99 Mb ( 576, 568) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 2.06 Mb ( 476, 2, 142) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 117.55153, renormalised to 118.00000 Starting wfc are 100 randomized atomic wfcs + 42 random wfc total cpu time spent up to now is 6.7 secs per-process dynamical memory: 71.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 total cpu time spent up to now is 35.1 secs total energy = -874.80260901 Ry Harris-Foulkes estimate = -875.81620980 Ry estimated scf accuracy < 1.32146151 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 5.8 total cpu time spent up to now is 59.5 secs total energy = -873.52872667 Ry Harris-Foulkes estimate = -877.09637221 Ry estimated scf accuracy < 13.28462014 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.5 total cpu time spent up to now is 78.0 secs total energy = -875.48511803 Ry Harris-Foulkes estimate = -875.95818342 Ry estimated scf accuracy < 1.93192001 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 2.1 total cpu time spent up to now is 90.6 secs total energy = -875.62266179 Ry Harris-Foulkes estimate = -875.65985065 Ry estimated scf accuracy < 0.17924770 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 5.8 total cpu time spent up to now is 108.4 secs total energy = -875.64837146 Ry Harris-Foulkes estimate = -875.66359518 Ry estimated scf accuracy < 0.06015492 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-05, avg # of iterations = 8.2 total cpu time spent up to now is 124.3 secs total energy = -875.65304109 Ry Harris-Foulkes estimate = -875.66479869 Ry estimated scf accuracy < 0.06789378 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-05, avg # of iterations = 1.8 total cpu time spent up to now is 136.0 secs total energy = -875.65731164 Ry Harris-Foulkes estimate = -875.65823001 Ry estimated scf accuracy < 0.00408573 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 7.7 total cpu time spent up to now is 156.5 secs total energy = -875.65869659 Ry Harris-Foulkes estimate = -875.65880358 Ry estimated scf accuracy < 0.00083253 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-07, avg # of iterations = 1.3 total cpu time spent up to now is 168.0 secs total energy = -875.65865745 Ry Harris-Foulkes estimate = -875.65872630 Ry estimated scf accuracy < 0.00029803 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 3.0 total cpu time spent up to now is 181.0 secs total energy = -875.65868950 Ry Harris-Foulkes estimate = -875.65869547 Ry estimated scf accuracy < 0.00003252 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 3.8 total cpu time spent up to now is 195.9 secs total energy = -875.65869569 Ry Harris-Foulkes estimate = -875.65869629 Ry estimated scf accuracy < 0.00000208 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.8 total cpu time spent up to now is 211.7 secs total energy = -875.65869596 Ry Harris-Foulkes estimate = -875.65869620 Ry estimated scf accuracy < 0.00000080 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-10, avg # of iterations = 2.2 total cpu time spent up to now is 224.0 secs total energy = -875.65869597 Ry Harris-Foulkes estimate = -875.65869603 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 4.1 total cpu time spent up to now is 241.8 secs total energy = -875.65869602 Ry Harris-Foulkes estimate = -875.65869603 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-11, avg # of iterations = 2.4 total cpu time spent up to now is 254.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20395 PWs) bands (ev): -48.8102 -48.8102 -48.8026 -48.8026 -48.8026 -48.8026 -48.8026 -48.8026 -25.5076 -25.5076 -25.4954 -25.4954 -25.4954 -25.4954 -25.4625 -25.4625 -24.8922 -24.8922 -24.8831 -24.8831 -24.8436 -24.8436 -24.8436 -24.8436 -24.7964 -24.7964 -24.7964 -24.7964 -24.7764 -24.7764 -24.7763 -24.7763 -5.3683 -5.3683 -3.9599 -3.9599 -3.8045 -3.8045 -3.8019 -3.8019 -3.8019 -3.8019 -3.7825 -3.7825 -3.7802 -3.7802 -3.7802 -3.7802 2.1239 2.1239 3.0071 3.0071 3.0941 3.0941 3.0953 3.0953 3.0953 3.0953 3.9213 3.9213 3.9213 3.9213 4.8362 4.8362 4.8362 4.8362 4.8672 4.8672 5.1819 5.1819 5.1819 5.1819 5.2509 5.2509 5.2509 5.2509 5.2520 5.2520 5.8376 5.8376 5.8643 5.8643 5.8643 5.8643 6.5356 6.5356 6.5356 6.5356 6.6480 6.6480 6.6685 6.6685 6.6685 6.6685 6.7085 6.7085 6.7085 6.7085 6.7548 6.7548 6.8471 6.8471 6.8471 6.8471 7.4513 7.4513 7.4513 7.4513 7.5262 7.5262 8.2128 8.2128 8.5349 8.5349 8.5349 8.5349 8.7452 8.7452 8.7746 8.7746 8.7746 8.7746 9.3672 9.3672 9.3672 9.3672 9.3804 9.3804 10.1835 10.1835 10.1835 10.1835 10.1851 10.1851 10.3296 10.3296 10.3555 10.3555 10.3555 10.3555 12.1608 12.1610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20374 PWs) bands (ev): -48.8094 -48.8094 -48.8034 -48.8034 -48.8026 -48.8026 -48.8026 -48.8026 -25.5051 -25.5051 -25.4952 -25.4952 -25.4932 -25.4932 -25.4661 -25.4661 -24.8899 -24.8899 -24.8789 -24.8789 -24.8489 -24.8489 -24.8416 -24.8416 -24.7989 -24.7989 -24.7947 -24.7947 -24.7803 -24.7803 -24.7765 -24.7765 -5.2007 -5.2007 -4.1381 -4.1381 -3.9204 -3.9204 -3.8462 -3.8462 -3.8423 -3.8423 -3.7723 -3.7723 -3.7461 -3.7461 -3.7453 -3.7453 2.4470 2.4470 3.1092 3.1092 3.3148 3.3148 3.3161 3.3161 3.5213 3.5213 4.0072 4.0072 4.0089 4.0089 4.7325 4.7325 4.8173 4.8173 4.8420 4.8420 4.9619 4.9619 4.9665 4.9665 4.9785 4.9785 5.3884 5.3884 5.4140 5.4140 5.6824 5.6824 5.6991 5.6991 5.7252 5.7252 6.0416 6.0416 6.0637 6.0637 6.1517 6.1517 6.4437 6.4437 6.4583 6.4583 6.7506 6.7506 6.7911 6.7911 6.8898 6.8898 7.1169 7.1169 7.1751 7.1751 7.3366 7.3366 7.5594 7.5594 7.5898 7.5898 7.6612 7.6612 8.4008 8.4008 8.4066 8.4066 8.8002 8.8002 8.9212 8.9212 8.9242 8.9242 9.6204 9.6204 9.6225 9.6225 9.7193 9.7193 10.1185 10.1185 10.1228 10.1228 10.1790 10.1790 10.2215 10.2215 10.3033 10.3033 10.3206 10.3206 11.8659 11.8671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20402 PWs) bands (ev): -48.8083 -48.8083 -48.8045 -48.8045 -48.8026 -48.8026 -48.8026 -48.8026 -25.5030 -25.5030 -25.4951 -25.4951 -25.4889 -25.4889 -25.4713 -25.4713 -24.8891 -24.8891 -24.8642 -24.8642 -24.8634 -24.8634 -24.8395 -24.8395 -24.8013 -24.8013 -24.7903 -24.7903 -24.7870 -24.7870 -24.7766 -24.7766 -4.8626 -4.8626 -4.5644 -4.5644 -3.9314 -3.9314 -3.8693 -3.8693 -3.8644 -3.8644 -3.7854 -3.7854 -3.7303 -3.7303 -3.7285 -3.7285 2.9422 2.9422 3.1984 3.1984 3.6424 3.6424 3.6479 3.6479 3.8738 3.8738 4.1305 4.1305 4.1412 4.1412 4.5396 4.5396 4.5585 4.5585 4.6278 4.6278 4.9600 4.9600 4.9642 4.9642 5.0724 5.0724 5.2843 5.2843 5.3267 5.3267 5.3611 5.3611 5.5480 5.5480 5.5519 5.5519 5.6270 5.6270 5.7843 5.7843 5.8139 5.8139 6.3004 6.3004 6.3100 6.3100 6.7179 6.7179 6.7308 6.7308 6.9466 6.9466 7.0683 7.0683 7.2043 7.2043 7.4667 7.4667 7.5058 7.5058 7.7054 7.7054 7.7285 7.7285 8.0872 8.0872 8.1237 8.1237 9.1295 9.1295 9.1312 9.1312 9.3975 9.3975 9.5306 9.5306 9.8453 9.8453 9.8560 9.8560 9.9891 9.9891 10.0015 10.0015 10.1262 10.1262 10.1741 10.1741 10.2837 10.2837 10.3006 10.3006 11.7574 11.7574 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 0.0589 0.0589 0.0524 0.0524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20374 PWs) bands (ev): -48.8094 -48.8094 -48.8034 -48.8034 -48.8026 -48.8026 -48.8026 -48.8026 -25.5051 -25.5051 -25.4952 -25.4952 -25.4932 -25.4932 -25.4661 -25.4661 -24.8899 -24.8899 -24.8789 -24.8789 -24.8489 -24.8489 -24.8416 -24.8416 -24.7989 -24.7989 -24.7947 -24.7947 -24.7803 -24.7803 -24.7765 -24.7765 -5.2007 -5.2007 -4.1381 -4.1381 -3.9204 -3.9204 -3.8462 -3.8462 -3.8423 -3.8423 -3.7723 -3.7723 -3.7461 -3.7461 -3.7453 -3.7453 2.4470 2.4470 3.1092 3.1092 3.3148 3.3148 3.3161 3.3161 3.5213 3.5213 4.0072 4.0072 4.0089 4.0089 4.7325 4.7325 4.8173 4.8173 4.8420 4.8420 4.9619 4.9619 4.9665 4.9665 4.9785 4.9785 5.3884 5.3884 5.4140 5.4140 5.6824 5.6824 5.6991 5.6991 5.7252 5.7252 6.0416 6.0416 6.0637 6.0637 6.1517 6.1517 6.4437 6.4437 6.4583 6.4583 6.7506 6.7506 6.7911 6.7911 6.8898 6.8898 7.1169 7.1169 7.1751 7.1751 7.3366 7.3366 7.5594 7.5594 7.5898 7.5898 7.6612 7.6612 8.4008 8.4008 8.4066 8.4066 8.8002 8.8002 8.9212 8.9212 8.9242 8.9242 9.6204 9.6204 9.6225 9.6225 9.7193 9.7193 10.1185 10.1185 10.1228 10.1228 10.1790 10.1790 10.2215 10.2215 10.3033 10.3033 10.3206 10.3206 11.8668 11.8670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20475 PWs) bands (ev): -48.8091 -48.8091 -48.8037 -48.8037 -48.8026 -48.8026 -48.8026 -48.8026 -25.5039 -25.5039 -25.4961 -25.4961 -25.4916 -25.4916 -25.4676 -25.4676 -24.8874 -24.8874 -24.8800 -24.8800 -24.8458 -24.8458 -24.8452 -24.8452 -24.7974 -24.7974 -24.7968 -24.7968 -24.7790 -24.7790 -24.7787 -24.7787 -5.1462 -5.1462 -4.0520 -4.0520 -3.9849 -3.9849 -3.8953 -3.8953 -3.8933 -3.8933 -3.8835 -3.8835 -3.7023 -3.7023 -3.7002 -3.7002 2.5611 2.5611 3.1446 3.1446 3.4753 3.4753 3.4841 3.4841 3.4850 3.4850 4.0042 4.0042 4.1164 4.1164 4.5781 4.5781 4.7931 4.7931 4.7989 4.7989 4.8703 4.8703 5.0742 5.0742 5.0870 5.0870 5.3406 5.3406 5.3862 5.3862 5.6431 5.6431 5.6569 5.6569 5.6606 5.6606 5.7869 5.7869 5.8768 5.8768 6.4354 6.4354 6.4378 6.4378 6.6490 6.6490 6.7205 6.7205 6.8361 6.8361 6.8433 6.8433 6.8921 6.8921 6.9883 6.9883 7.3757 7.3757 7.4874 7.4874 7.5339 7.5339 7.7637 7.7637 8.1131 8.1131 8.1214 8.1214 8.7753 8.7753 9.0813 9.0813 9.2455 9.2455 9.2712 9.2712 9.8809 9.8809 9.8922 9.8922 10.0966 10.0966 10.1734 10.1734 10.1760 10.1760 10.2591 10.2591 10.3747 10.3747 10.3805 10.3805 11.5916 11.5917 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 0.6828 0.6828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20430 PWs) bands (ev): -48.8078 -48.8078 -48.8051 -48.8051 -48.8026 -48.8026 -48.8026 -48.8026 -25.5015 -25.5015 -25.4963 -25.4963 -25.4863 -25.4863 -25.4738 -25.4738 -24.8862 -24.8862 -24.8706 -24.8706 -24.8570 -24.8570 -24.8415 -24.8415 -24.8006 -24.8006 -24.7922 -24.7922 -24.7855 -24.7855 -24.7782 -24.7782 -4.8164 -4.8164 -4.4034 -4.4034 -4.1553 -4.1553 -3.9781 -3.9781 -3.9145 -3.9145 -3.7381 -3.7381 -3.6911 -3.6911 -3.6860 -3.6860 3.0766 3.0766 3.3557 3.3557 3.6600 3.6600 3.8322 3.8322 3.8987 3.8987 4.1962 4.1962 4.2728 4.2728 4.2790 4.2790 4.6040 4.6040 4.6818 4.6818 4.8350 4.8350 4.9471 4.9471 5.0066 5.0066 5.1252 5.1252 5.1501 5.1501 5.3584 5.3584 5.5019 5.5019 5.6086 5.6086 5.7291 5.7291 5.7759 5.7759 6.1750 6.1750 6.2768 6.2768 6.4169 6.4169 6.6055 6.6055 6.7458 6.7458 6.9630 6.9630 7.0331 7.0331 7.1104 7.1104 7.2195 7.2195 7.3942 7.3942 7.5242 7.5242 7.6075 7.6075 7.7377 7.7377 7.8786 7.8786 9.0743 9.0743 9.3392 9.3392 9.4090 9.4090 9.7531 9.7531 9.8202 9.8202 9.8487 9.8487 10.0650 10.0650 10.1705 10.1705 10.2111 10.2111 10.3647 10.3647 10.4083 10.4083 10.4218 10.4218 11.3543 11.3543 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 0.7827 0.7827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20469 PWs) bands (ev): -48.8083 -48.8083 -48.8045 -48.8045 -48.8026 -48.8026 -48.8026 -48.8026 -25.5025 -25.5025 -25.4957 -25.4957 -25.4888 -25.4888 -25.4712 -25.4712 -24.8878 -24.8878 -24.8718 -24.8718 -24.8559 -24.8559 -24.8408 -24.8408 -24.8006 -24.8006 -24.7922 -24.7922 -24.7848 -24.7848 -24.7775 -24.7775 -4.9476 -4.9476 -4.2734 -4.2734 -4.1746 -4.1746 -3.9379 -3.9379 -3.8761 -3.8761 -3.7267 -3.7267 -3.7193 -3.7193 -3.6834 -3.6834 2.8790 2.8790 3.2588 3.2588 3.5753 3.5753 3.7859 3.7859 3.8239 3.8239 4.1160 4.1160 4.1307 4.1307 4.3455 4.3455 4.6829 4.6829 4.7717 4.7717 4.8258 4.8258 4.9183 4.9183 5.0064 5.0064 5.1326 5.1326 5.2704 5.2704 5.5205 5.5205 5.5998 5.5998 5.6320 5.6320 5.8022 5.8022 5.8351 5.8351 6.1502 6.1502 6.3567 6.3567 6.3873 6.3873 6.5021 6.5021 6.8011 6.8011 7.0022 7.0022 7.0795 7.0795 7.2401 7.2401 7.2844 7.2844 7.3292 7.3292 7.4601 7.4601 7.6947 7.6947 7.7228 7.7228 8.1811 8.1811 9.1165 9.1165 9.2987 9.2987 9.4030 9.4030 9.5070 9.5070 9.7229 9.7229 9.8215 9.8215 10.1133 10.1133 10.1238 10.1238 10.2455 10.2455 10.2721 10.2721 10.3336 10.3336 10.3607 10.3607 11.5738 11.5738 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 0.1394 0.1394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20402 PWs) bands (ev): -48.8083 -48.8083 -48.8045 -48.8045 -48.8026 -48.8026 -48.8026 -48.8026 -25.5030 -25.5030 -25.4951 -25.4951 -25.4889 -25.4889 -25.4713 -25.4713 -24.8891 -24.8891 -24.8642 -24.8642 -24.8634 -24.8634 -24.8395 -24.8395 -24.8013 -24.8013 -24.7903 -24.7903 -24.7870 -24.7870 -24.7766 -24.7766 -4.8626 -4.8626 -4.5644 -4.5644 -3.9314 -3.9314 -3.8693 -3.8693 -3.8644 -3.8644 -3.7854 -3.7854 -3.7303 -3.7303 -3.7285 -3.7285 2.9422 2.9422 3.1984 3.1984 3.6424 3.6424 3.6479 3.6479 3.8738 3.8738 4.1305 4.1305 4.1412 4.1412 4.5396 4.5396 4.5585 4.5585 4.6279 4.6279 4.9600 4.9600 4.9642 4.9642 5.0724 5.0724 5.2843 5.2843 5.3266 5.3266 5.3611 5.3611 5.5480 5.5480 5.5519 5.5519 5.6270 5.6270 5.7843 5.7843 5.8139 5.8139 6.3004 6.3004 6.3100 6.3100 6.7179 6.7179 6.7308 6.7308 6.9466 6.9466 7.0683 7.0683 7.2043 7.2043 7.4667 7.4667 7.5059 7.5059 7.7054 7.7054 7.7285 7.7285 8.0872 8.0872 8.1237 8.1237 9.1295 9.1295 9.1312 9.1312 9.3975 9.3975 9.5306 9.5306 9.8453 9.8453 9.8560 9.8560 9.9891 9.9891 10.0015 10.0015 10.1262 10.1262 10.1741 10.1741 10.2837 10.2837 10.3006 10.3006 11.7547 11.7547 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 0.0589 0.0589 0.0524 0.0524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20430 PWs) bands (ev): -48.8078 -48.8078 -48.8051 -48.8051 -48.8026 -48.8026 -48.8026 -48.8026 -25.5015 -25.5015 -25.4963 -25.4963 -25.4863 -25.4863 -25.4738 -25.4738 -24.8862 -24.8862 -24.8706 -24.8706 -24.8570 -24.8570 -24.8415 -24.8415 -24.8006 -24.8006 -24.7922 -24.7922 -24.7855 -24.7855 -24.7783 -24.7783 -4.8164 -4.8164 -4.4034 -4.4034 -4.1553 -4.1553 -3.9781 -3.9781 -3.9145 -3.9145 -3.7381 -3.7381 -3.6911 -3.6911 -3.6860 -3.6860 3.0766 3.0766 3.3557 3.3557 3.6600 3.6600 3.8322 3.8322 3.8987 3.8987 4.1962 4.1962 4.2728 4.2728 4.2790 4.2790 4.6040 4.6040 4.6818 4.6818 4.8350 4.8350 4.9471 4.9471 5.0066 5.0066 5.1252 5.1252 5.1501 5.1501 5.3584 5.3584 5.5019 5.5019 5.6086 5.6086 5.7291 5.7291 5.7759 5.7759 6.1750 6.1750 6.2768 6.2768 6.4169 6.4169 6.6055 6.6055 6.7458 6.7458 6.9630 6.9630 7.0331 7.0331 7.1104 7.1104 7.2195 7.2195 7.3942 7.3942 7.5242 7.5242 7.6075 7.6075 7.7377 7.7377 7.8786 7.8786 9.0743 9.0743 9.3392 9.3392 9.4090 9.4090 9.7531 9.7531 9.8202 9.8202 9.8487 9.8487 10.0650 10.0650 10.1705 10.1705 10.2111 10.2111 10.3646 10.3646 10.4083 10.4083 10.4218 10.4218 11.3543 11.3543 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 0.7827 0.7827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20346 PWs) bands (ev): -48.8064 -48.8064 -48.8064 -48.8064 -48.8026 -48.8026 -48.8026 -48.8026 -25.4987 -25.4987 -25.4987 -25.4987 -25.4800 -25.4800 -25.4800 -25.4800 -24.8790 -24.8790 -24.8789 -24.8789 -24.8483 -24.8483 -24.8483 -24.8483 -24.7973 -24.7973 -24.7973 -24.7973 -24.7817 -24.7817 -24.7817 -24.7817 -4.5925 -4.5925 -4.5925 -4.5925 -4.0176 -4.0176 -4.0176 -4.0176 -3.9485 -3.9485 -3.9485 -3.9485 -3.6568 -3.6568 -3.6567 -3.6567 3.3837 3.3837 3.3837 3.3837 3.7241 3.7241 3.7241 3.7241 4.0602 4.0602 4.0602 4.0602 4.6695 4.6695 4.6695 4.6695 4.6888 4.6888 4.6888 4.6888 4.7159 4.7159 4.7160 4.7160 4.8632 4.8632 4.8632 4.8632 5.2110 5.2110 5.2111 5.2111 5.5769 5.5769 5.5769 5.5769 5.6885 5.6885 5.6885 5.6885 5.9270 5.9270 5.9270 5.9270 6.7995 6.7995 6.7995 6.7995 6.9130 6.9130 6.9130 6.9130 7.0412 7.0412 7.0412 7.0412 7.0762 7.0762 7.0762 7.0762 7.5344 7.5344 7.5344 7.5344 7.6971 7.6971 7.6971 7.6971 8.9385 8.9385 8.9385 8.9385 9.7835 9.7835 9.7835 9.7835 10.0077 10.0077 10.0077 10.0077 10.2094 10.2094 10.2094 10.2094 10.2677 10.2677 10.2677 10.2677 10.5968 10.5968 10.5968 10.5968 11.0903 11.0904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20430 PWs) bands (ev): -48.8078 -48.8078 -48.8051 -48.8051 -48.8026 -48.8026 -48.8026 -48.8026 -25.5015 -25.5015 -25.4963 -25.4963 -25.4863 -25.4863 -25.4738 -25.4738 -24.8862 -24.8862 -24.8706 -24.8706 -24.8570 -24.8570 -24.8415 -24.8415 -24.8006 -24.8006 -24.7922 -24.7922 -24.7855 -24.7855 -24.7783 -24.7783 -4.8164 -4.8164 -4.4034 -4.4034 -4.1553 -4.1553 -3.9780 -3.9780 -3.9145 -3.9145 -3.7381 -3.7381 -3.6911 -3.6911 -3.6860 -3.6860 3.0766 3.0766 3.3557 3.3557 3.6600 3.6600 3.8322 3.8322 3.8987 3.8987 4.1962 4.1962 4.2728 4.2728 4.2790 4.2790 4.6040 4.6040 4.6818 4.6818 4.8350 4.8350 4.9471 4.9471 5.0066 5.0066 5.1252 5.1252 5.1501 5.1501 5.3584 5.3584 5.5019 5.5019 5.6086 5.6086 5.7291 5.7291 5.7759 5.7759 6.1750 6.1750 6.2768 6.2768 6.4169 6.4169 6.6055 6.6055 6.7458 6.7458 6.9630 6.9630 7.0331 7.0331 7.1104 7.1104 7.2195 7.2195 7.3942 7.3942 7.5242 7.5242 7.6075 7.6075 7.7377 7.7377 7.8786 7.8786 9.0743 9.0743 9.3392 9.3392 9.4090 9.4090 9.7531 9.7531 9.8202 9.8202 9.8486 9.8486 10.0650 10.0650 10.1705 10.1705 10.2111 10.2111 10.3647 10.3647 10.4083 10.4083 10.4218 10.4218 11.3543 11.3543 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 0.7827 0.7827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20469 PWs) bands (ev): -48.8083 -48.8083 -48.8045 -48.8045 -48.8026 -48.8026 -48.8026 -48.8026 -25.5025 -25.5025 -25.4957 -25.4957 -25.4888 -25.4888 -25.4712 -25.4712 -24.8878 -24.8878 -24.8718 -24.8718 -24.8559 -24.8559 -24.8408 -24.8408 -24.8006 -24.8006 -24.7922 -24.7922 -24.7848 -24.7848 -24.7775 -24.7775 -4.9476 -4.9476 -4.2734 -4.2734 -4.1746 -4.1746 -3.9379 -3.9379 -3.8761 -3.8761 -3.7267 -3.7267 -3.7193 -3.7193 -3.6834 -3.6834 2.8790 2.8790 3.2588 3.2588 3.5753 3.5753 3.7859 3.7859 3.8239 3.8239 4.1160 4.1160 4.1307 4.1307 4.3455 4.3455 4.6829 4.6829 4.7717 4.7717 4.8258 4.8258 4.9183 4.9183 5.0064 5.0064 5.1326 5.1326 5.2704 5.2704 5.5205 5.5205 5.5998 5.5998 5.6320 5.6320 5.8022 5.8022 5.8351 5.8351 6.1502 6.1502 6.3567 6.3567 6.3873 6.3873 6.5021 6.5021 6.8011 6.8011 7.0022 7.0022 7.0795 7.0795 7.2401 7.2401 7.2844 7.2844 7.3292 7.3292 7.4601 7.4601 7.6947 7.6947 7.7228 7.7228 8.1811 8.1811 9.1165 9.1165 9.2987 9.2987 9.4030 9.4030 9.5070 9.5070 9.7229 9.7229 9.8215 9.8215 10.1133 10.1133 10.1238 10.1238 10.2455 10.2455 10.2721 10.2721 10.3336 10.3336 10.3607 10.3607 11.5738 11.5738 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 0.1394 0.1394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20364 PWs) bands (ev): -48.8064 -48.8064 -48.8064 -48.8064 -48.8026 -48.8026 -48.8026 -48.8026 -25.5002 -25.5002 -25.4969 -25.4969 -25.4815 -25.4815 -25.4788 -25.4788 -24.8850 -24.8850 -24.8667 -24.8667 -24.8610 -24.8610 -24.8417 -24.8417 -24.8009 -24.8009 -24.7892 -24.7892 -24.7891 -24.7891 -24.7789 -24.7789 -4.5282 -4.5282 -4.5272 -4.5272 -4.2404 -4.2404 -4.2388 -4.2388 -3.7529 -3.7529 -3.7493 -3.7493 -3.6953 -3.6953 -3.6926 -3.6926 3.5214 3.5214 3.5271 3.5271 3.5682 3.5682 3.5751 3.5751 4.2599 4.2599 4.2653 4.2653 4.4169 4.4169 4.4233 4.4233 4.4349 4.4349 4.4488 4.4488 4.8158 4.8158 4.8407 4.8407 4.9461 4.9461 4.9608 4.9608 5.0969 5.0969 5.1487 5.1487 5.5514 5.5514 5.5566 5.5566 5.9154 5.9154 5.9297 5.9297 6.2177 6.2177 6.2182 6.2182 6.3909 6.3909 6.4068 6.4068 6.8302 6.8302 6.9237 6.9237 7.0214 7.0214 7.1232 7.1232 7.1292 7.1292 7.1948 7.1948 7.4958 7.4958 7.5250 7.5250 7.6076 7.6076 7.6635 7.6635 9.4063 9.4063 9.4154 9.4154 9.4678 9.4678 9.4731 9.4731 10.0030 10.0030 10.0122 10.0122 10.0374 10.0374 10.0548 10.0548 10.4015 10.4015 10.4166 10.4166 10.4959 10.4959 10.5033 10.5033 11.2183 11.2184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.0918 ev ! total energy = -875.65869602 Ry Harris-Foulkes estimate = -875.65869603 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -342.47735486 Ry hartree contribution = 234.47087986 Ry xc contribution = -187.56930816 Ry ewald contribution = -580.08219792 Ry smearing contrib. (-TS) = -0.00071494 Ry convergence has been achieved in 15 iterations Writing output data file Ti2CuS4.save init_run : 4.51s CPU 4.62s WALL ( 1 calls) electrons : 245.62s CPU 247.47s WALL ( 1 calls) Called by init_run: wfcinit : 4.10s CPU 4.15s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 213.70s CPU 215.27s WALL ( 15 calls) sum_band : 29.08s CPU 29.29s WALL ( 15 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.16s CPU 0.16s WALL ( 16 calls) newd : 2.68s CPU 2.70s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.53s WALL ( 403 calls) cegterg : 205.77s CPU 207.25s WALL ( 195 calls) Called by sum_band: sum_band:bec : 2.38s CPU 2.38s WALL ( 195 calls) addusdens : 0.89s CPU 0.90s WALL ( 15 calls) Called by *egterg: h_psi : 143.08s CPU 144.55s WALL ( 1040 calls) s_psi : 10.69s CPU 10.67s WALL ( 1040 calls) g_psi : 0.20s CPU 0.18s WALL ( 832 calls) cdiaghg : 33.36s CPU 33.49s WALL ( 1027 calls) cegterg:over : 7.99s CPU 7.98s WALL ( 832 calls) cegterg:upda : 6.41s CPU 6.39s WALL ( 832 calls) cegterg:last : 3.08s CPU 3.09s WALL ( 219 calls) cdiaghg:chol : 1.56s CPU 1.63s WALL ( 1027 calls) cdiaghg:inve : 1.27s CPU 1.26s WALL ( 1027 calls) cdiaghg:para : 2.42s CPU 2.49s WALL ( 2054 calls) Called by h_psi: h_psi:vloc : 120.18s CPU 121.56s WALL ( 1040 calls) h_psi:vnl : 22.60s CPU 22.64s WALL ( 1040 calls) add_vuspsi : 11.67s CPU 11.76s WALL ( 1040 calls) General routines calbec : 14.70s CPU 14.68s WALL ( 1235 calls) fft : 0.25s CPU 0.26s WALL ( 300 calls) fftw : 134.52s CPU 136.05s WALL ( 364648 calls) Parallel routines fft_scatter : 62.06s CPU 62.48s WALL ( 364948 calls) PWSCF : 4m17.97s CPU 4m22.88s WALL This run was terminated on: 16:49:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=