Program PWSCF v.5.4.0 starts on 21Mar2017 at 23: 8:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 21 6 1755 1169 174 Max 28 22 7 1766 1188 182 Sum 2001 1541 437 126863 84959 12897 bravais-lattice index = 14 lattice parameter (alat) = 10.2329 a.u. unit-cell volume = 2017.7430 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 240.0000 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)= 10.232866 celldm(2)= 1.000000 celldm(3)= 1.883102 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.883102 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.531039 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Cu 11.00 63.54600 Cu( 1.00) Ga 13.00 69.72300 Ga( 1.00) 8 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9415512 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9415512 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9415512 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9415512 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1770128), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1770128), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1770128), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1770128), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1770128), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1770128), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 126863 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 84959 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 312, 124) NL pseudopotentials 0.97 Mb ( 156, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1766) G-vector shells 0.01 Mb ( 855) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 312, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 103.99406, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 2.4 total cpu time spent up to now is 32.4 secs total energy = -864.98298971 Ry Harris-Foulkes estimate = -865.20697067 Ry estimated scf accuracy < 0.33955138 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.0 total cpu time spent up to now is 49.4 secs total energy = -864.87752134 Ry Harris-Foulkes estimate = -865.24708236 Ry estimated scf accuracy < 0.89441480 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 3.0 total cpu time spent up to now is 63.0 secs total energy = -865.09052304 Ry Harris-Foulkes estimate = -865.15434567 Ry estimated scf accuracy < 0.18792793 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 73.9 secs total energy = -865.11217380 Ry Harris-Foulkes estimate = -865.11534636 Ry estimated scf accuracy < 0.00904431 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-06, avg # of iterations = 3.4 total cpu time spent up to now is 89.5 secs total energy = -865.11384627 Ry Harris-Foulkes estimate = -865.11420044 Ry estimated scf accuracy < 0.00094781 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 101.1 secs total energy = -865.11402820 Ry Harris-Foulkes estimate = -865.11403401 Ry estimated scf accuracy < 0.00002078 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 3.1 total cpu time spent up to now is 115.2 secs total energy = -865.11403450 Ry Harris-Foulkes estimate = -865.11403501 Ry estimated scf accuracy < 0.00000169 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 128.8 secs total energy = -865.11403495 Ry Harris-Foulkes estimate = -865.11403495 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-11, avg # of iterations = 2.1 total cpu time spent up to now is 141.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10601 PWs) bands (ev): -12.7672 -12.7672 -12.7207 -12.7207 -12.6454 -12.6454 -12.6435 -12.6435 -12.6338 -12.6338 -12.5391 -12.5391 -12.5249 -12.5249 -12.4958 -12.4958 -11.7459 -11.7459 -11.7296 -11.7296 -11.7239 -11.7239 -11.7220 -11.7220 -11.1651 -11.1651 -11.0676 -11.0676 -11.0535 -11.0535 -11.0356 -11.0356 -10.9761 -10.9761 -10.9327 -10.9327 -3.8942 -3.8942 -3.7891 -3.7891 -1.4244 -1.4244 -1.4240 -1.4240 -1.3736 -1.3736 -1.3536 -1.3536 -1.2236 -1.2236 -0.9416 -0.9416 -0.9378 -0.9378 -0.7386 -0.7386 -0.5916 -0.5916 -0.3478 -0.3478 -0.1126 -0.1126 -0.0364 -0.0364 -0.0294 -0.0294 -0.0115 -0.0115 0.0678 0.0678 0.4899 0.4899 0.5075 0.5075 0.7171 0.7171 0.7232 0.7232 0.8341 0.8341 0.8571 0.8571 0.9312 0.9312 2.7869 2.7869 2.9461 2.9461 2.9777 2.9777 2.9849 2.9849 3.2943 3.2943 3.3174 3.3174 3.3911 3.3911 3.4183 3.4183 3.4261 3.4261 3.5062 3.5062 5.5364 5.5364 6.5846 6.5846 7.8067 7.8067 7.8274 7.8274 7.8460 7.8460 7.9003 7.9003 8.0155 8.0155 9.1052 9.1053 9.3241 9.3246 9.3436 9.3437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1770 ( 10586 PWs) bands (ev): -12.7521 -12.7521 -12.7288 -12.7288 -12.6435 -12.6435 -12.6430 -12.6430 -12.6229 -12.6229 -12.5813 -12.5813 -12.5056 -12.5056 -12.4976 -12.4976 -11.7408 -11.7408 -11.7329 -11.7329 -11.7234 -11.7234 -11.7224 -11.7224 -11.1281 -11.1281 -11.0674 -11.0674 -11.0589 -11.0589 -11.0561 -11.0561 -10.9691 -10.9691 -10.9489 -10.9489 -3.8677 -3.8677 -3.8152 -3.8152 -1.4275 -1.4275 -1.4113 -1.4113 -1.4104 -1.4104 -1.3402 -1.3402 -1.1501 -1.1501 -0.9602 -0.9602 -0.9581 -0.9581 -0.8547 -0.8547 -0.4654 -0.4654 -0.3102 -0.3102 -0.2110 -0.2110 -0.1633 -0.1633 -0.0181 -0.0181 -0.0126 -0.0126 0.3541 0.3541 0.5041 0.5041 0.5072 0.5072 0.7342 0.7342 0.7383 0.7383 0.7634 0.7634 0.8110 0.8110 0.8275 0.8275 2.8285 2.8285 2.9027 2.9027 2.9881 2.9881 2.9968 2.9968 3.3105 3.3105 3.3405 3.3405 3.3693 3.3693 3.3873 3.3873 3.4266 3.4266 3.4726 3.4726 5.8516 5.8516 6.3893 6.3893 7.8244 7.8244 7.8914 7.8914 8.0747 8.0747 8.0950 8.0950 8.1130 8.1130 8.5899 8.5899 8.8180 8.8180 8.8485 8.8485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 10608 PWs) bands (ev): -12.7375 -12.7340 -12.7205 -12.6999 -12.6620 -12.6581 -12.6475 -12.6359 -12.6251 -12.6117 -12.5577 -12.5238 -12.5114 -12.5095 -12.5063 -12.4928 -11.7452 -11.7437 -11.7334 -11.7328 -11.7278 -11.7263 -11.7235 -11.7217 -11.1601 -11.1380 -11.0911 -11.0849 -11.0790 -11.0754 -11.0633 -11.0326 -11.0025 -10.9666 -10.9597 -10.9356 -3.8420 -3.8409 -3.7543 -3.7528 -1.8036 -1.7956 -1.5851 -1.5832 -1.3286 -1.3230 -1.1960 -1.1753 -1.1032 -1.0856 -1.0785 -1.0696 -0.9652 -0.9582 -0.6422 -0.6234 -0.5363 -0.5321 -0.2148 -0.2002 -0.1500 -0.1402 -0.1263 -0.1162 -0.0946 -0.0930 -0.0497 -0.0445 0.2242 0.2635 0.3068 0.3105 0.4574 0.4872 0.6370 0.6406 0.7488 0.7597 0.7895 0.8058 0.8535 0.8547 0.8818 0.8912 2.8237 2.8281 2.9175 2.9570 2.9821 2.9919 3.0086 3.0307 3.2724 3.2751 3.3153 3.3387 3.3488 3.3669 3.3720 3.4041 3.4432 3.4447 3.4713 3.4772 6.0676 6.0683 6.6936 6.7000 7.9073 7.9267 7.9644 7.9662 8.0611 8.0662 8.3809 8.3837 8.5892 8.6106 9.2717 9.2789 9.3325 9.3348 9.6151 9.6260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.1770 ( 10641 PWs) bands (ev): -12.7342 -12.7241 -12.7213 -12.7049 -12.6596 -12.6567 -12.6499 -12.6453 -12.6167 -12.5860 -12.5819 -12.5393 -12.5166 -12.5144 -12.4972 -12.4909 -11.7434 -11.7395 -11.7343 -11.7336 -11.7288 -11.7274 -11.7240 -11.7215 -11.1354 -11.1228 -11.0996 -11.0924 -11.0882 -11.0651 -11.0576 -11.0531 -10.9915 -10.9649 -10.9608 -10.9549 -3.8234 -3.8232 -3.7748 -3.7742 -1.7910 -1.7834 -1.5769 -1.5743 -1.3221 -1.3119 -1.2184 -1.1967 -1.1534 -1.1483 -1.0474 -1.0342 -0.9170 -0.8869 -0.7261 -0.7095 -0.4663 -0.4540 -0.2368 -0.2207 -0.1730 -0.1683 -0.1538 -0.1341 -0.0748 -0.0679 -0.0149 0.0077 0.1759 0.1787 0.3623 0.3962 0.4239 0.4555 0.5861 0.6067 0.7394 0.7594 0.8222 0.8360 0.8542 0.8688 0.8834 0.8900 2.8333 2.8530 2.9071 2.9263 2.9874 3.0017 3.0097 3.0334 3.2536 3.2857 3.3033 3.3174 3.3468 3.3530 3.3702 3.3912 3.4607 3.4789 3.4805 3.4902 6.2292 6.2298 6.5476 6.5519 7.7790 7.7859 8.0770 8.0831 8.2463 8.2514 8.5708 8.5724 8.6901 8.7044 8.9269 8.9415 9.0085 9.0230 9.2142 9.2212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 10630 PWs) bands (ev): -12.7078 -12.7078 -12.6957 -12.6957 -12.6848 -12.6848 -12.6399 -12.6399 -12.5779 -12.5779 -12.5396 -12.5396 -12.5164 -12.5164 -12.4992 -12.4992 -11.7406 -11.7406 -11.7388 -11.7388 -11.7319 -11.7319 -11.7227 -11.7227 -11.1361 -11.1361 -11.1171 -11.1171 -11.1122 -11.1122 -11.0400 -11.0400 -11.0056 -11.0056 -10.9483 -10.9483 -3.7768 -3.7768 -3.7292 -3.7292 -1.9860 -1.9860 -1.6451 -1.6451 -1.3557 -1.3557 -1.2686 -1.2686 -1.0952 -1.0952 -1.0054 -1.0054 -0.8410 -0.8410 -0.6630 -0.6630 -0.4278 -0.4278 -0.2904 -0.2904 -0.2374 -0.2374 -0.1486 -0.1486 -0.0319 -0.0319 0.0035 0.0035 0.2446 0.2446 0.2763 0.2763 0.2996 0.2996 0.5021 0.5021 0.7610 0.7610 0.8435 0.8435 0.8994 0.8994 0.9088 0.9088 2.8500 2.8500 2.9311 2.9311 3.0115 3.0115 3.0378 3.0378 3.2557 3.2557 3.3110 3.3110 3.3324 3.3324 3.4114 3.4114 3.4235 3.4235 3.4899 3.4899 6.6759 6.6759 6.7094 6.7094 8.0751 8.0751 8.2017 8.2017 8.2422 8.2422 8.9727 8.9727 9.3151 9.3151 9.3512 9.3512 9.6240 9.6240 9.8672 9.8672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1770 ( 10626 PWs) bands (ev): -12.7109 -12.7104 -12.6928 -12.6905 -12.6803 -12.6749 -12.6504 -12.6504 -12.5794 -12.5725 -12.5444 -12.5434 -12.5165 -12.5138 -12.4986 -12.4924 -11.7440 -11.7430 -11.7364 -11.7344 -11.7337 -11.7304 -11.7236 -11.7229 -11.1507 -11.1401 -11.1384 -11.1310 -11.0879 -11.0810 -11.0510 -11.0477 -10.9886 -10.9853 -10.9602 -10.9565 -3.7805 -3.7804 -3.7292 -3.7291 -1.9407 -1.9405 -1.6811 -1.6811 -1.3501 -1.3466 -1.3150 -1.3142 -1.1412 -1.1322 -0.9873 -0.9833 -0.7793 -0.7626 -0.6592 -0.6578 -0.4583 -0.4397 -0.3387 -0.3375 -0.1379 -0.1318 -0.1199 -0.1048 -0.0447 -0.0376 -0.0167 -0.0108 0.0769 0.1119 0.2395 0.2433 0.3889 0.4132 0.5741 0.5804 0.7417 0.7506 0.8195 0.8294 0.8867 0.8905 0.8976 0.8983 2.8246 2.8494 2.9304 2.9578 3.0063 3.0226 3.0275 3.0393 3.2653 3.2719 3.2904 3.3074 3.3406 3.3503 3.3920 3.4008 3.4213 3.4262 3.4774 3.4922 6.6899 6.6912 6.6932 6.6938 8.0256 8.0278 8.2853 8.2870 8.4279 8.4382 9.0297 9.0330 9.2937 9.2949 9.4363 9.4518 9.4662 9.4741 9.7947 9.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 10636 PWs) bands (ev): -12.7247 -12.7174 -12.7160 -12.6872 -12.6673 -12.6671 -12.6602 -12.6564 -12.5923 -12.5871 -12.5643 -12.5360 -12.5065 -12.4940 -12.4820 -12.4773 -11.7432 -11.7431 -11.7354 -11.7353 -11.7292 -11.7283 -11.7249 -11.7244 -11.1492 -11.1213 -11.1060 -11.0999 -11.0956 -11.0849 -11.0660 -11.0518 -11.0119 -10.9809 -10.9728 -10.9472 -3.8378 -3.8362 -3.7676 -3.7667 -2.0718 -2.0666 -1.6070 -1.6031 -1.3568 -1.3557 -1.3084 -1.3001 -1.1353 -1.1174 -1.1060 -1.0923 -1.0274 -1.0210 -0.4811 -0.4663 -0.3962 -0.3905 -0.2511 -0.2459 -0.2287 -0.2165 -0.1242 -0.1072 0.0394 0.0482 0.0670 0.0682 0.2095 0.2200 0.3103 0.3220 0.5925 0.6046 0.6887 0.6948 0.7478 0.7567 0.7820 0.7950 0.8024 0.8024 0.8677 0.8706 2.8620 2.8821 2.9158 2.9456 2.9722 3.0152 3.0213 3.0503 3.2573 3.2875 3.2943 3.3501 3.3559 3.3634 3.3694 3.4109 3.4610 3.4762 3.4838 3.4880 6.3050 6.3095 6.6301 6.6342 7.7840 7.7901 8.0848 8.0907 8.5550 8.5573 8.6623 8.6782 8.7272 8.7481 9.3211 9.3244 9.3618 9.3618 9.5696 9.5722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.1770 ( 10634 PWs) bands (ev): -12.7171 -12.7169 -12.7146 -12.6970 -12.6669 -12.6665 -12.6602 -12.6591 -12.5829 -12.5744 -12.5698 -12.5444 -12.5033 -12.4917 -12.4887 -12.4848 -11.7420 -11.7414 -11.7350 -11.7341 -11.7304 -11.7302 -11.7249 -11.7245 -11.1320 -11.1182 -11.1093 -11.1027 -11.0936 -11.0834 -11.0698 -11.0670 -10.9959 -10.9789 -10.9731 -10.9621 -3.8215 -3.8204 -3.7863 -3.7861 -1.9804 -1.9757 -1.7662 -1.7626 -1.3447 -1.3419 -1.2996 -1.2943 -1.1241 -1.1136 -1.1053 -1.1014 -0.8617 -0.8581 -0.6208 -0.6189 -0.3669 -0.3646 -0.3093 -0.3036 -0.2032 -0.2009 -0.1397 -0.1309 0.0648 0.0684 0.0794 0.0831 0.2314 0.2423 0.3114 0.3129 0.5774 0.5815 0.6346 0.6361 0.7223 0.7381 0.7441 0.7579 0.8895 0.8947 0.9217 0.9271 2.8775 2.8878 2.9114 2.9241 2.9899 3.0125 3.0236 3.0415 3.2484 3.2638 3.2789 3.2937 3.3771 3.3906 3.4123 3.4249 3.4680 3.4786 3.4964 3.4981 6.3521 6.3548 6.5128 6.5142 7.8231 7.8249 7.9509 7.9552 8.7552 8.7632 8.7855 8.7920 8.8267 8.8317 9.1630 9.1719 9.2916 9.3128 9.4151 9.4225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 10636 PWs) bands (ev): -12.7091 -12.7038 -12.6965 -12.6908 -12.6883 -12.6825 -12.6596 -12.6579 -12.5808 -12.5683 -12.5452 -12.5381 -12.4791 -12.4790 -12.4777 -12.4756 -11.7413 -11.7406 -11.7391 -11.7371 -11.7334 -11.7316 -11.7259 -11.7257 -11.1342 -11.1304 -11.1227 -11.1182 -11.1109 -11.0999 -11.0644 -11.0636 -11.0111 -10.9984 -10.9699 -10.9657 -3.8190 -3.8180 -3.7961 -3.7958 -2.2526 -2.2501 -1.5720 -1.5685 -1.4995 -1.4983 -1.3215 -1.3120 -1.2841 -1.2725 -1.2006 -1.1874 -0.9369 -0.9360 -0.4027 -0.3997 -0.3308 -0.3015 -0.2659 -0.2565 -0.1779 -0.1544 -0.1394 -0.1311 0.0099 0.0128 0.1886 0.2105 0.2961 0.3192 0.4492 0.4573 0.4657 0.4722 0.6323 0.6367 0.6710 0.6909 0.8164 0.8400 0.8703 0.8745 0.9366 0.9432 2.8804 2.9161 2.9211 2.9424 2.9934 3.0255 3.0503 3.0586 3.2528 3.2637 3.3329 3.3430 3.3563 3.3720 3.4049 3.4305 3.4439 3.4524 3.5210 3.5223 6.5233 6.5266 6.5538 6.5585 7.6487 7.6492 8.3040 8.3161 8.7494 8.7952 9.1074 9.1133 9.2965 9.3076 9.3230 9.3542 9.5719 9.6216 9.8143 9.8289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.1770 ( 10652 PWs) bands (ev): -12.7084 -12.7048 -12.6929 -12.6886 -12.6868 -12.6805 -12.6681 -12.6630 -12.5709 -12.5635 -12.5504 -12.5463 -12.4813 -12.4787 -12.4758 -12.4721 -11.7434 -11.7414 -11.7373 -11.7348 -11.7337 -11.7318 -11.7266 -11.7261 -11.1396 -11.1349 -11.1274 -11.1200 -11.1012 -11.0912 -11.0734 -11.0688 -10.9971 -10.9879 -10.9765 -10.9715 -3.8204 -3.8193 -3.7949 -3.7945 -2.1377 -2.1353 -1.8357 -1.8332 -1.4625 -1.4613 -1.3400 -1.3327 -1.2950 -1.2903 -1.1101 -1.1072 -0.8338 -0.8257 -0.4821 -0.4680 -0.3899 -0.3759 -0.2035 -0.1927 -0.1561 -0.1541 -0.0699 -0.0414 -0.0148 -0.0096 0.1499 0.1585 0.3578 0.3785 0.4118 0.4294 0.4653 0.4784 0.6034 0.6135 0.7342 0.7438 0.7976 0.8190 0.8371 0.8513 0.9387 0.9437 2.8781 2.8993 2.9416 2.9564 2.9973 3.0277 3.0363 3.0487 3.2581 3.3024 3.3098 3.3321 3.3521 3.3751 3.4064 3.4347 3.4481 3.4596 3.5025 3.5109 6.5031 6.5092 6.5213 6.5232 7.8124 7.8178 8.1316 8.1423 8.8371 8.8827 9.1440 9.1718 9.2514 9.2692 9.3948 9.4145 9.5722 9.6151 9.8049 9.8136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 10672 PWs) bands (ev): -12.7013 -12.7013 -12.6889 -12.6889 -12.6878 -12.6878 -12.6794 -12.6794 -12.5641 -12.5641 -12.5519 -12.5519 -12.4481 -12.4481 -12.4478 -12.4478 -11.7396 -11.7396 -11.7392 -11.7392 -11.7334 -11.7334 -11.7292 -11.7292 -11.1328 -11.1328 -11.1204 -11.1204 -11.1045 -11.1045 -11.0885 -11.0885 -10.9979 -10.9979 -10.9873 -10.9873 -3.8589 -3.8589 -3.8578 -3.8578 -2.4339 -2.4339 -1.5960 -1.5960 -1.5434 -1.5434 -1.4668 -1.4668 -1.4667 -1.4667 -1.1901 -1.1901 -0.9695 -0.9695 -0.2940 -0.2940 -0.2324 -0.2324 -0.2123 -0.2123 -0.2032 -0.2032 0.0374 0.0374 0.0514 0.0514 0.1715 0.1715 0.5411 0.5411 0.5656 0.5656 0.5686 0.5686 0.6185 0.6185 0.7123 0.7123 0.8547 0.8547 0.8927 0.8927 0.9985 0.9985 2.9036 2.9036 2.9845 2.9845 3.0050 3.0050 3.0616 3.0616 3.2477 3.2477 3.3676 3.3676 3.4322 3.4322 3.4325 3.4325 3.4646 3.4646 3.5621 3.5621 6.3567 6.3567 6.3605 6.3605 7.2543 7.2543 8.5434 8.5434 9.0991 9.0991 9.1029 9.1029 9.2848 9.2848 9.5651 9.5651 9.6142 9.6142 10.3486 10.3509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1770 ( 10644 PWs) bands (ev): -12.6990 -12.6990 -12.6938 -12.6938 -12.6839 -12.6839 -12.6807 -12.6807 -12.5608 -12.5608 -12.5547 -12.5547 -12.4482 -12.4482 -12.4480 -12.4480 -11.7396 -11.7396 -11.7393 -11.7393 -11.7322 -11.7322 -11.7302 -11.7302 -11.1293 -11.1293 -11.1228 -11.1228 -11.1010 -11.1010 -11.0927 -11.0927 -10.9955 -10.9955 -10.9902 -10.9902 -3.8551 -3.8551 -3.8545 -3.8545 -2.2994 -2.2994 -1.9308 -1.9308 -1.4999 -1.4999 -1.4995 -1.4995 -1.4835 -1.4835 -1.1966 -1.1966 -0.7771 -0.7771 -0.3742 -0.3742 -0.1600 -0.1600 -0.1545 -0.1545 -0.0663 -0.0663 0.0156 0.0156 0.0277 0.0277 0.1219 0.1219 0.5511 0.5511 0.5787 0.5787 0.6099 0.6099 0.6320 0.6320 0.7682 0.7682 0.7882 0.7882 0.8166 0.8166 0.9253 0.9253 2.9279 2.9279 2.9678 2.9678 3.0181 3.0181 3.0443 3.0443 3.2976 3.2976 3.3682 3.3682 3.3944 3.3944 3.4203 3.4203 3.4805 3.4805 3.5168 3.5168 6.3693 6.3693 6.3712 6.3712 7.5395 7.5395 8.1667 8.1667 9.0515 9.0515 9.0526 9.0526 9.3760 9.3760 9.4817 9.4817 9.8500 9.8500 10.1988 10.1988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.5850 ev ! total energy = -865.11403498 Ry Harris-Foulkes estimate = -865.11403498 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -511.76161770 Ry hartree contribution = 331.27469840 Ry xc contribution = -263.31953005 Ry ewald contribution = -421.30758563 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GaCuCl4.save init_run : 8.63s CPU 4.66s WALL ( 1 calls) electrons : 193.12s CPU 133.47s WALL ( 1 calls) Called by init_run: wfcinit : 7.00s CPU 3.75s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 147.81s CPU 109.99s WALL ( 10 calls) sum_band : 38.43s CPU 19.83s WALL ( 10 calls) v_of_rho : 0.32s CPU 0.17s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.30s CPU 0.15s WALL ( 10 calls) newd : 6.28s CPU 3.27s WALL ( 10 calls) mix_rho : 0.38s CPU 0.20s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.16s WALL ( 252 calls) cegterg : 143.28s CPU 107.63s WALL ( 120 calls) Called by sum_band: sum_band:bec : 5.76s CPU 2.92s WALL ( 120 calls) addusdens : 1.53s CPU 0.91s WALL ( 10 calls) Called by *egterg: h_psi : 108.50s CPU 73.94s WALL ( 468 calls) s_psi : 6.63s CPU 5.04s WALL ( 468 calls) g_psi : 0.07s CPU 0.05s WALL ( 336 calls) cdiaghg : 25.24s CPU 24.02s WALL ( 444 calls) cegterg:over : 3.30s CPU 3.29s WALL ( 336 calls) cegterg:upda : 2.17s CPU 1.82s WALL ( 336 calls) cegterg:last : 0.78s CPU 0.79s WALL ( 120 calls) cdiaghg:chol : 0.97s CPU 0.90s WALL ( 444 calls) cdiaghg:inve : 0.63s CPU 0.63s WALL ( 444 calls) cdiaghg:para : 2.19s CPU 2.08s WALL ( 888 calls) Called by h_psi: h_psi:vloc : 94.82s CPU 64.10s WALL ( 468 calls) h_psi:vnl : 13.56s CPU 9.75s WALL ( 468 calls) add_vuspsi : 7.02s CPU 5.04s WALL ( 468 calls) General routines calbec : 10.36s CPU 6.66s WALL ( 588 calls) fft : 1.22s CPU 0.64s WALL ( 304 calls) ffts : 0.20s CPU 0.11s WALL ( 80 calls) fftw : 118.71s CPU 76.15s WALL ( 189996 calls) interpolate : 0.42s CPU 0.22s WALL ( 80 calls) Parallel routines fft_scatter : 94.20s CPU 62.96s WALL ( 190380 calls) PWSCF : 3m30.83s CPU 2m28.22s WALL This run was terminated on: 23:11:24 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=