Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 123 94 25 8397 5624 775 Max 124 95 26 8404 5657 782 Sum 4463 3411 911 302479 203011 27999 bravais-lattice index = 14 lattice parameter (alat) = 13.3452 a.u. unit-cell volume = 4817.7168 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 216.00 number of Kohn-Sham states= 260 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)= 13.345245 celldm(2)= 1.312093 celldm(3)= 1.544888 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 1.312093 0.000000 ) a(3) = ( 0.000000 0.000000 1.544888 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.762141 -0.000000 ) b(3) = ( 0.000000 0.000000 0.647296 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 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. # 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 Tl 13.00 204.38330 Tl( 1.00) Cl 7.00 35.45300 Cl( 1.00) Ga 13.00 69.72300 Ga( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6560464 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7724441 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6560464 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7724441 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6560464 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7724441 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 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 ) ( 0.6560464 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7724441 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2157654), wk = 0.0740741 k( 3) = ( 0.0000000 0.2540471 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2540471 0.2157654), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2157654), wk = 0.1481481 k( 7) = ( 0.3333333 0.2540471 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2540471 0.2157654), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 302479 G-vectors FFT dimensions: ( 72, 90, 108) Smooth grid: 203011 G-vectors FFT dimensions: ( 60, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.57 Mb ( 1404, 260) NL pseudopotentials 8.74 Mb ( 702, 816) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.06 Mb ( 8404) G-vector shells 0.03 Mb ( 4228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.28 Mb ( 1404, 1040) Each subspace H/S matrix 1.03 Mb ( 260, 260) Each matrix 6.47 Mb ( 816, 2, 260) Arrays for rho mixing 2.37 Mb ( 19440, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 215.98112, renormalised to 216.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 12.6 secs per-process dynamical memory: 6.6 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 = 4.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 64.5 secs total energy = -1705.26961349 Ry Harris-Foulkes estimate = -1705.91261778 Ry estimated scf accuracy < 0.92560272 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 3.5 total cpu time spent up to now is 96.7 secs total energy = -1705.48649055 Ry Harris-Foulkes estimate = -1705.67906251 Ry estimated scf accuracy < 0.34156956 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 4.0 total cpu time spent up to now is 129.4 secs total energy = -1705.28149965 Ry Harris-Foulkes estimate = -1705.75204476 Ry estimated scf accuracy < 28.46209524 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 3.0 total cpu time spent up to now is 156.5 secs total energy = -1705.56738936 Ry Harris-Foulkes estimate = -1705.58674077 Ry estimated scf accuracy < 0.52344916 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 2.5 total cpu time spent up to now is 179.4 secs total energy = -1705.57579862 Ry Harris-Foulkes estimate = -1705.57821413 Ry estimated scf accuracy < 0.02486539 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.15E-05, avg # of iterations = 8.9 total cpu time spent up to now is 217.7 secs total energy = -1705.55337159 Ry Harris-Foulkes estimate = -1705.60088230 Ry estimated scf accuracy < 2.55808086 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 3.4 total cpu time spent up to now is 244.9 secs total energy = -1705.57755423 Ry Harris-Foulkes estimate = -1705.57752177 Ry estimated scf accuracy < 0.00312724 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 6.8 total cpu time spent up to now is 273.2 secs total energy = -1705.57757865 Ry Harris-Foulkes estimate = -1705.57758183 Ry estimated scf accuracy < 0.00061702 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 1.1 total cpu time spent up to now is 294.7 secs total energy = -1705.57758536 Ry Harris-Foulkes estimate = -1705.57758577 Ry estimated scf accuracy < 0.00004491 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 317.1 secs total energy = -1705.57758651 Ry Harris-Foulkes estimate = -1705.57758654 Ry estimated scf accuracy < 0.00000243 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.6 total cpu time spent up to now is 340.3 secs total energy = -1705.57758663 Ry Harris-Foulkes estimate = -1705.57758663 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 367.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25417 PWs) bands (ev): -12.5335 -12.5335 -12.5154 -12.5154 -12.5031 -12.5031 -12.4909 -12.4909 -12.4895 -12.4895 -12.4769 -12.4769 -12.4763 -12.4763 -12.4737 -12.4737 -12.4570 -12.4570 -12.3659 -12.3659 -12.3466 -12.3466 -12.3238 -12.3238 -12.3194 -12.3194 -12.2988 -12.2988 -12.2705 -12.2705 -12.2591 -12.2591 -11.5721 -11.5721 -11.5681 -11.5681 -11.5657 -11.5657 -11.5628 -11.5628 -11.5446 -11.5446 -11.5413 -11.5413 -11.5391 -11.5391 -11.5386 -11.5386 -10.8688 -10.8688 -10.8451 -10.8451 -10.8236 -10.8236 -10.8144 -10.8144 -10.8116 -10.8116 -10.7910 -10.7910 -10.7768 -10.7768 -10.7650 -10.7650 -10.7063 -10.7063 -10.7033 -10.7033 -10.6861 -10.6861 -10.6640 -10.6640 -8.7510 -8.7510 -8.7491 -8.7491 -8.7476 -8.7476 -8.7462 -8.7462 -8.7330 -8.7330 -8.7329 -8.7329 -8.7274 -8.7274 -8.7252 -8.7252 -6.5646 -6.5646 -6.5641 -6.5641 -6.5603 -6.5603 -6.5589 -6.5589 -6.5530 -6.5530 -6.5521 -6.5521 -6.5488 -6.5488 -6.5462 -6.5462 -6.5442 -6.5442 -6.5409 -6.5409 -6.5342 -6.5342 -6.5309 -6.5309 -3.8712 -3.8712 -3.7423 -3.7423 -3.5105 -3.5105 -3.3925 -3.3925 -2.2437 -2.2437 -2.1403 -2.1403 -1.8929 -1.8929 -1.3342 -1.3342 -1.3110 -1.3110 -1.2580 -1.2580 -1.2356 -1.2356 -1.1879 -1.1879 -1.1205 -1.1205 -0.9923 -0.9923 -0.8820 -0.8820 -0.7712 -0.7712 -0.7599 -0.7599 -0.6901 -0.6901 -0.5633 -0.5633 -0.3360 -0.3360 -0.2399 -0.2399 0.0983 0.0983 0.1266 0.1266 0.1765 0.1765 0.2278 0.2278 0.3352 0.3352 0.4177 0.4177 0.4844 0.4844 0.4877 0.4877 0.5681 0.5681 0.5957 0.5957 0.6356 0.6356 0.6404 0.6404 0.6979 0.6979 0.7042 0.7042 0.7845 0.7845 0.8349 0.8349 0.8965 0.8965 1.0115 1.0115 1.0158 1.0158 1.0221 1.0221 1.0397 1.0397 1.0555 1.0555 1.0832 1.0832 1.1190 1.1190 1.1257 1.1257 1.1813 1.1813 1.2125 1.2125 1.2472 1.2472 1.2552 1.2552 1.3254 1.3254 1.4176 1.4176 5.6535 5.6535 5.8120 5.8120 5.9406 5.9406 6.0497 6.0497 6.3919 6.3919 6.4433 6.4433 6.8469 6.8469 6.9072 6.9072 7.0996 7.0996 7.1581 7.1581 7.3950 7.3950 7.4518 7.4518 7.5749 7.5749 7.7155 7.7155 7.9987 7.9987 8.0089 8.0089 8.8701 8.8701 9.0361 9.0361 9.1973 9.1973 9.2516 9.2516 9.3801 9.3802 9.3845 9.3845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2158 ( 25386 PWs) bands (ev): -12.5307 -12.5307 -12.5225 -12.5225 -12.5001 -12.5001 -12.4950 -12.4950 -12.4871 -12.4871 -12.4821 -12.4821 -12.4760 -12.4760 -12.4755 -12.4755 -12.4279 -12.4279 -12.3853 -12.3853 -12.3396 -12.3396 -12.3262 -12.3262 -12.3192 -12.3192 -12.3147 -12.3147 -12.2631 -12.2631 -12.2565 -12.2565 -11.5714 -11.5714 -11.5695 -11.5695 -11.5645 -11.5645 -11.5633 -11.5633 -11.5438 -11.5438 -11.5422 -11.5422 -11.5388 -11.5388 -11.5386 -11.5386 -10.8622 -10.8622 -10.8475 -10.8475 -10.8243 -10.8243 -10.8181 -10.8181 -10.8045 -10.8045 -10.7895 -10.7895 -10.7764 -10.7764 -10.7683 -10.7683 -10.7110 -10.7110 -10.7062 -10.7062 -10.6788 -10.6788 -10.6680 -10.6680 -8.7506 -8.7506 -8.7497 -8.7497 -8.7469 -8.7469 -8.7461 -8.7461 -8.7319 -8.7319 -8.7314 -8.7314 -8.7288 -8.7288 -8.7272 -8.7272 -6.5647 -6.5647 -6.5646 -6.5646 -6.5596 -6.5596 -6.5591 -6.5591 -6.5510 -6.5510 -6.5495 -6.5495 -6.5494 -6.5494 -6.5457 -6.5457 -6.5424 -6.5424 -6.5404 -6.5404 -6.5372 -6.5372 -6.5349 -6.5349 -3.8315 -3.8315 -3.7559 -3.7559 -3.5206 -3.5206 -3.4476 -3.4476 -2.2150 -2.2150 -2.1624 -2.1624 -1.6885 -1.6885 -1.3778 -1.3778 -1.3477 -1.3477 -1.3062 -1.3062 -1.2240 -1.2240 -1.1694 -1.1694 -1.1582 -1.1582 -1.0706 -1.0706 -0.8744 -0.8744 -0.7628 -0.7628 -0.7008 -0.7008 -0.6877 -0.6877 -0.5933 -0.5933 -0.4455 -0.4455 -0.1568 -0.1568 0.0533 0.0533 0.0792 0.0792 0.1829 0.1829 0.2385 0.2385 0.3833 0.3833 0.4200 0.4200 0.4403 0.4403 0.4668 0.4668 0.5390 0.5390 0.5884 0.5884 0.7064 0.7064 0.7313 0.7313 0.7437 0.7437 0.7702 0.7702 0.7863 0.7863 0.8027 0.8027 0.9075 0.9075 0.9247 0.9247 1.0102 1.0102 1.0213 1.0213 1.0345 1.0345 1.0700 1.0700 1.1080 1.1080 1.1210 1.1210 1.1395 1.1395 1.1791 1.1791 1.2271 1.2271 1.2598 1.2598 1.2805 1.2805 1.3063 1.3063 1.3233 1.3233 5.6320 5.6320 5.7778 5.7778 5.9626 5.9626 6.0004 6.0004 6.2983 6.2983 6.5141 6.5141 6.8098 6.8098 7.0260 7.0260 7.2077 7.2077 7.2229 7.2229 7.4630 7.4630 7.5157 7.5157 7.5840 7.5840 7.7481 7.7481 7.8049 7.8049 7.9618 7.9618 8.9224 8.9224 8.9700 8.9700 9.0682 9.0683 9.1035 9.1035 9.1778 9.1779 9.2797 9.2797 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2540-0.0000 ( 25430 PWs) bands (ev): -12.5309 -12.5309 -12.5184 -12.5184 -12.5087 -12.5087 -12.5002 -12.5002 -12.4913 -12.4913 -12.4851 -12.4851 -12.4726 -12.4726 -12.4681 -12.4681 -12.4101 -12.4101 -12.3741 -12.3741 -12.3444 -12.3444 -12.3280 -12.3280 -12.3205 -12.3205 -12.3152 -12.3152 -12.2717 -12.2717 -12.2642 -12.2642 -11.5704 -11.5704 -11.5686 -11.5686 -11.5655 -11.5655 -11.5638 -11.5638 -11.5439 -11.5439 -11.5416 -11.5416 -11.5396 -11.5396 -11.5383 -11.5383 -10.8460 -10.8460 -10.8423 -10.8423 -10.8320 -10.8320 -10.8142 -10.8142 -10.8085 -10.8085 -10.7865 -10.7865 -10.7803 -10.7803 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1.0347 1.0347 1.0469 1.0469 1.0679 1.0679 1.1017 1.1017 1.1126 1.1126 1.1280 1.1280 1.1789 1.1789 1.1945 1.1945 1.2127 1.2127 1.2395 1.2395 1.2765 1.2765 1.3111 1.3111 1.3577 1.3577 5.6500 5.6500 5.7886 5.7886 5.8738 5.8738 5.9808 5.9808 6.4455 6.4455 6.5735 6.5735 6.6696 6.6696 6.8095 6.8095 7.1586 7.1586 7.2641 7.2641 7.3421 7.3421 7.4178 7.4178 7.6544 7.6544 7.7420 7.7420 7.8481 7.8481 7.8992 7.8992 9.1265 9.1265 9.1853 9.1854 9.2681 9.2681 9.3435 9.3435 9.3703 9.3703 9.4713 9.4714 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 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1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2540 0.2158 ( 25404 PWs) bands (ev): -12.5294 -12.5294 -12.5242 -12.5242 -12.5034 -12.5034 -12.4980 -12.4980 -12.4932 -12.4932 -12.4881 -12.4881 -12.4709 -12.4709 -12.4688 -12.4688 -12.3971 -12.3971 -12.3765 -12.3765 -12.3490 -12.3490 -12.3372 -12.3372 -12.3165 -12.3165 -12.3105 -12.3105 -12.2750 -12.2750 -12.2672 -12.2672 -11.5700 -11.5700 -11.5691 -11.5691 -11.5649 -11.5649 -11.5641 -11.5641 -11.5431 -11.5431 -11.5420 -11.5420 -11.5394 -11.5394 -11.5386 -11.5386 -10.8445 -10.8445 -10.8411 -10.8411 -10.8234 -10.8234 -10.8153 -10.8153 -10.8076 -10.8076 -10.7952 -10.7952 -10.7789 -10.7789 -10.7767 -10.7767 -10.7106 -10.7106 -10.7029 -10.7029 -10.6815 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1.1171 1.1382 1.1382 1.1648 1.1648 1.1791 1.1791 1.2036 1.2036 1.2329 1.2329 1.2512 1.2512 1.2625 1.2625 1.3009 1.3009 5.6872 5.6872 5.7962 5.7962 5.8686 5.8686 5.9439 5.9439 6.4615 6.4615 6.5576 6.5576 6.7595 6.7595 6.8394 6.8394 7.1681 7.1681 7.2433 7.2433 7.3529 7.3529 7.3873 7.3873 7.6283 7.6283 7.6729 7.6729 7.8522 7.8522 7.9573 7.9573 9.0473 9.0473 9.0679 9.0679 9.2284 9.2284 9.2988 9.2988 9.3182 9.3182 9.3879 9.3879 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 25341 PWs) bands (ev): -12.5392 -12.5392 -12.5203 -12.5203 -12.5193 -12.5193 -12.5090 -12.5090 -12.4886 -12.4886 -12.4796 -12.4796 -12.4761 -12.4761 -12.4729 -12.4729 -12.3827 -12.3827 -12.3585 -12.3585 -12.3335 -12.3335 -12.3286 -12.3286 -12.3171 -12.3171 -12.2856 -12.2856 -12.2759 -12.2759 -12.2552 -12.2552 -11.5756 -11.5756 -11.5703 -11.5703 -11.5675 -11.5675 -11.5661 -11.5661 -11.5432 -11.5432 -11.5402 -11.5402 -11.5395 -11.5395 -11.5390 -11.5390 -10.8869 -10.8869 -10.8708 -10.8708 -10.8568 -10.8568 -10.8322 -10.8322 -10.7995 -10.7995 -10.7971 -10.7971 -10.7815 -10.7815 -10.7694 -10.7694 -10.7102 -10.7102 -10.6948 -10.6948 -10.6874 -10.6874 -10.6717 -10.6717 -8.7500 -8.7500 -8.7487 -8.7487 -8.7481 -8.7481 -8.7466 -8.7466 -8.7325 -8.7325 -8.7323 -8.7323 -8.7284 -8.7284 -8.7271 -8.7271 -6.5632 -6.5632 -6.5622 -6.5622 -6.5609 -6.5609 -6.5594 -6.5594 -6.5533 -6.5533 -6.5523 -6.5523 -6.5477 -6.5477 -6.5463 -6.5463 -6.5424 -6.5424 -6.5407 -6.5407 -6.5355 -6.5355 -6.5340 -6.5340 -3.6654 -3.6654 -3.5738 -3.5738 -3.4458 -3.4458 -3.3963 -3.3963 -2.1866 -2.1866 -2.0161 -2.0161 -1.9560 -1.9560 -1.4998 -1.4998 -1.4144 -1.4144 -1.2553 -1.2553 -1.2458 -1.2458 -1.2204 -1.2204 -0.9930 -0.9930 -0.9633 -0.9633 -0.9148 -0.9148 -0.7615 -0.7615 -0.7025 -0.7025 -0.6899 -0.6899 -0.6590 -0.6590 -0.5716 -0.5716 0.0217 0.0217 0.0703 0.0703 0.1005 0.1005 0.1584 0.1584 0.2194 0.2194 0.2976 0.2976 0.4215 0.4215 0.4697 0.4697 0.4735 0.4735 0.6049 0.6049 0.6059 0.6059 0.6155 0.6155 0.6863 0.6863 0.6901 0.6901 0.7269 0.7269 0.7469 0.7469 0.7971 0.7971 0.8398 0.8398 0.8449 0.8449 0.9079 0.9079 0.9238 0.9238 1.0052 1.0052 1.0084 1.0084 1.0433 1.0433 1.0617 1.0617 1.1211 1.1211 1.1345 1.1345 1.1473 1.1473 1.1760 1.1760 1.2654 1.2654 1.2865 1.2865 1.3975 1.3975 5.7369 5.7369 5.8708 5.8708 5.9884 5.9884 6.0692 6.0692 6.5521 6.5521 6.8072 6.8072 6.9332 6.9332 6.9638 6.9638 7.1468 7.1468 7.2880 7.2880 7.4370 7.4370 7.5471 7.5471 7.6008 7.6008 7.6332 7.6332 8.0324 8.0324 8.0678 8.0678 9.0945 9.0945 9.1667 9.1667 9.2158 9.2158 9.3117 9.3117 9.4466 9.4466 9.5354 9.5354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2158 ( 25376 PWs) bands (ev): -12.5384 -12.5384 -12.5222 -12.5222 -12.5196 -12.5196 -12.5084 -12.5084 -12.4865 -12.4865 -12.4793 -12.4793 -12.4772 -12.4772 -12.4740 -12.4740 -12.3720 -12.3720 -12.3609 -12.3609 -12.3372 -12.3372 -12.3283 -12.3283 -12.3129 -12.3129 -12.2913 -12.2913 -12.2756 -12.2756 -12.2597 -12.2597 -11.5755 -11.5755 -11.5698 -11.5698 -11.5685 -11.5685 -11.5656 -11.5656 -11.5428 -11.5428 -11.5404 -11.5404 -11.5396 -11.5396 -11.5389 -11.5389 -10.8859 -10.8859 -10.8640 -10.8640 -10.8555 -10.8555 -10.8422 -10.8422 -10.7941 -10.7941 -10.7901 -10.7901 -10.7816 -10.7816 -10.7750 -10.7750 -10.7137 -10.7137 -10.6914 -10.6914 -10.6878 -10.6878 -10.6760 -10.6760 -8.7495 -8.7495 -8.7488 -8.7488 -8.7478 -8.7478 -8.7467 -8.7467 -8.7318 -8.7318 -8.7313 -8.7313 -8.7295 -8.7295 -8.7285 -8.7285 -6.5632 -6.5632 -6.5623 -6.5623 -6.5604 -6.5604 -6.5595 -6.5595 -6.5511 -6.5511 -6.5500 -6.5500 -6.5482 -6.5482 -6.5463 -6.5463 -6.5416 -6.5416 -6.5407 -6.5407 -6.5379 -6.5379 -6.5370 -6.5370 -3.6386 -3.6386 -3.5852 -3.5852 -3.4557 -3.4557 -3.4216 -3.4216 -2.1446 -2.1446 -2.0359 -2.0359 -1.8768 -1.8768 -1.6244 -1.6244 -1.3532 -1.3532 -1.2933 -1.2933 -1.1815 -1.1815 -1.1743 -1.1743 -1.0641 -1.0641 -1.0051 -1.0051 -0.9112 -0.9112 -0.7615 -0.7615 -0.7421 -0.7421 -0.7274 -0.7274 -0.6484 -0.6484 -0.5543 -0.5543 0.0359 0.0359 0.1083 0.1083 0.1589 0.1589 0.2189 0.2189 0.2401 0.2401 0.3370 0.3370 0.3626 0.3626 0.3963 0.3963 0.4866 0.4866 0.5532 0.5532 0.5832 0.5832 0.6032 0.6032 0.6646 0.6646 0.6874 0.6874 0.7309 0.7309 0.7958 0.7958 0.8101 0.8101 0.8471 0.8471 0.9196 0.9196 0.9338 0.9338 0.9496 0.9496 0.9692 0.9692 1.0137 1.0137 1.0317 1.0317 1.0520 1.0520 1.0935 1.0935 1.1450 1.1450 1.1564 1.1564 1.2013 1.2013 1.2457 1.2457 1.2574 1.2574 1.3347 1.3347 5.7931 5.7931 5.9010 5.9010 5.9427 5.9427 6.0586 6.0586 6.6257 6.6257 6.7379 6.7379 6.8558 6.8558 6.9787 6.9787 7.1733 7.1733 7.3083 7.3083 7.4401 7.4401 7.5074 7.5074 7.7130 7.7130 7.7770 7.7770 7.9220 7.9220 7.9937 7.9937 9.0447 9.0447 9.1043 9.1043 9.1746 9.1746 9.2403 9.2403 9.3321 9.3321 9.4602 9.4602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2540-0.0000 ( 25389 PWs) bands (ev): -12.5374 -12.5374 -12.5275 -12.5275 -12.5190 -12.5190 -12.5072 -12.5072 -12.4876 -12.4876 -12.4827 -12.4827 -12.4730 -12.4730 -12.4689 -12.4689 -12.3688 -12.3688 -12.3626 -12.3626 -12.3346 -12.3346 -12.3274 -12.3274 -12.3127 -12.3127 -12.3060 -12.3060 -12.2680 -12.2680 -12.2587 -12.2587 -11.5744 -11.5744 -11.5712 -11.5712 -11.5683 -11.5683 -11.5665 -11.5665 -11.5427 -11.5427 -11.5411 -11.5411 -11.5393 -11.5393 -11.5383 -11.5383 -10.8855 -10.8855 -10.8740 -10.8740 -10.8470 -10.8470 -10.8452 -10.8452 -10.8097 -10.8097 -10.7984 -10.7984 -10.7753 -10.7753 -10.7660 -10.7660 -10.7098 -10.7098 -10.6975 -10.6975 -10.6830 -10.6830 -10.6676 -10.6676 -8.7494 -8.7494 -8.7489 -8.7489 -8.7479 -8.7479 -8.7471 -8.7471 -8.7322 -8.7322 -8.7319 -8.7319 -8.7282 -8.7282 -8.7273 -8.7273 -6.5631 -6.5631 -6.5620 -6.5620 -6.5612 -6.5612 -6.5599 -6.5599 -6.5528 -6.5528 -6.5519 -6.5519 -6.5476 -6.5476 -6.5467 -6.5467 -6.5416 -6.5416 -6.5407 -6.5407 -6.5351 -6.5351 -6.5343 -6.5343 -3.5958 -3.5958 -3.5575 -3.5575 -3.5036 -3.5036 -3.4516 -3.4516 -2.1598 -2.1598 -2.0854 -2.0854 -1.8301 -1.8301 -1.5761 -1.5761 -1.3159 -1.3159 -1.2215 -1.2215 -1.2015 -1.2015 -1.1717 -1.1717 -0.9900 -0.9900 -0.9648 -0.9648 -0.9123 -0.9123 -0.8095 -0.8095 -0.7604 -0.7604 -0.7445 -0.7445 -0.7180 -0.7180 -0.6292 -0.6292 -0.0013 -0.0013 0.0205 0.0205 0.1514 0.1514 0.2212 0.2212 0.2722 0.2722 0.2882 0.2882 0.4115 0.4115 0.4534 0.4534 0.4836 0.4836 0.5068 0.5068 0.5434 0.5434 0.5969 0.5969 0.6611 0.6611 0.6796 0.6796 0.6937 0.6937 0.7141 0.7141 0.8197 0.8197 0.8310 0.8310 0.8973 0.8973 0.9524 0.9524 0.9805 0.9805 1.0059 1.0059 1.0290 1.0290 1.0483 1.0483 1.0931 1.0931 1.1066 1.1066 1.1673 1.1673 1.1913 1.1913 1.2213 1.2213 1.2470 1.2470 1.3012 1.3012 1.3589 1.3589 5.6931 5.6931 5.7923 5.7923 6.0177 6.0177 6.0582 6.0582 6.5900 6.5900 6.7584 6.7584 6.8899 6.8899 6.9914 6.9914 7.2534 7.2534 7.3210 7.3210 7.4366 7.4366 7.5374 7.5374 7.6536 7.6536 7.7021 7.7021 7.9168 7.9168 8.0010 8.0010 9.1329 9.1330 9.1531 9.1531 9.3445 9.3446 9.3931 9.3932 9.4508 9.4508 9.5191 9.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2540 0.2158 ( 25389 PWs) bands (ev): -12.5368 -12.5368 -12.5294 -12.5294 -12.5172 -12.5172 -12.5092 -12.5092 -12.4850 -12.4850 -12.4805 -12.4805 -12.4743 -12.4743 -12.4711 -12.4711 -12.3664 -12.3664 -12.3636 -12.3636 -12.3313 -12.3313 -12.3259 -12.3259 -12.3107 -12.3107 -12.2986 -12.2986 -12.2768 -12.2768 -12.2665 -12.2665 -11.5743 -11.5743 -11.5712 -11.5712 -11.5684 -11.5684 -11.5665 -11.5665 -11.5423 -11.5423 -11.5411 -11.5411 -11.5392 -11.5392 -11.5386 -11.5386 -10.8832 -10.8832 -10.8736 -10.8736 -10.8515 -10.8515 -10.8454 -10.8454 -10.7980 -10.7980 -10.7912 -10.7912 -10.7807 -10.7807 -10.7733 -10.7733 -10.7086 -10.7086 -10.6968 -10.6968 -10.6828 -10.6828 -10.6728 -10.6728 -8.7490 -8.7490 -8.7486 -8.7486 -8.7477 -8.7477 -8.7471 -8.7471 -8.7314 -8.7314 -8.7311 -8.7311 -8.7293 -8.7293 -8.7287 -8.7287 -6.5629 -6.5629 -6.5622 -6.5622 -6.5606 -6.5606 -6.5599 -6.5599 -6.5507 -6.5507 -6.5498 -6.5498 -6.5478 -6.5478 -6.5467 -6.5467 -6.5411 -6.5411 -6.5405 -6.5405 -6.5375 -6.5375 -6.5371 -6.5371 -3.5868 -3.5868 -3.5628 -3.5628 -3.5010 -3.5010 -3.4729 -3.4729 -2.0906 -2.0906 -1.9767 -1.9767 -1.9172 -1.9172 -1.7192 -1.7192 -1.2692 -1.2692 -1.2277 -1.2277 -1.2025 -1.2025 -1.1280 -1.1280 -1.0559 -1.0559 -0.9458 -0.9458 -0.9017 -0.9017 -0.8157 -0.8157 -0.8004 -0.8004 -0.7440 -0.7440 -0.6923 -0.6923 -0.6369 -0.6369 0.0195 0.0195 0.0662 0.0662 0.1476 0.1476 0.2022 0.2022 0.3323 0.3323 0.3530 0.3530 0.4252 0.4252 0.4456 0.4456 0.4790 0.4790 0.5091 0.5091 0.5474 0.5474 0.5919 0.5919 0.6535 0.6535 0.6719 0.6719 0.7016 0.7016 0.7286 0.7286 0.7807 0.7807 0.8481 0.8481 0.8755 0.8755 0.9097 0.9097 0.9713 0.9713 0.9950 0.9950 1.0258 1.0258 1.0654 1.0654 1.0912 1.0912 1.1147 1.1147 1.1476 1.1476 1.1631 1.1631 1.2280 1.2280 1.2575 1.2575 1.2884 1.2884 1.3383 1.3383 5.7868 5.7868 5.8733 5.8733 5.9464 5.9464 6.0212 6.0212 6.6546 6.6546 6.7921 6.7921 6.8307 6.8307 6.9527 6.9527 7.2306 7.2306 7.2966 7.2966 7.4093 7.4093 7.4892 7.4892 7.6862 7.6862 7.7438 7.7438 7.9063 7.9063 7.9713 7.9713 9.1583 9.1583 9.1918 9.1918 9.2568 9.2568 9.3066 9.3066 9.3950 9.3950 9.4372 9.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0304 ev ! total energy = -1705.57758665 Ry Harris-Foulkes estimate = -1705.57758665 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -897.80825127 Ry hartree contribution = 574.85487538 Ry xc contribution = -476.36086090 Ry ewald contribution = -906.26334986 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TlGaCl4.save init_run : 12.91s CPU 9.53s WALL ( 1 calls) electrons : 460.78s CPU 354.67s WALL ( 1 calls) Called by init_run: wfcinit : 9.97s CPU 7.61s WALL ( 1 calls) potinit : 0.28s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 336.84s CPU 288.36s WALL ( 13 calls) sum_band : 107.48s CPU 56.43s WALL ( 13 calls) v_of_rho : 0.56s CPU 0.28s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.52s CPU 0.26s WALL ( 13 calls) newd : 15.62s CPU 9.27s WALL ( 13 calls) mix_rho : 0.66s CPU 0.36s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.61s CPU 1.42s WALL ( 216 calls) cegterg : 301.85s CPU 270.15s WALL ( 104 calls) Called by sum_band: sum_band:bec : 11.36s CPU 5.75s WALL ( 104 calls) addusdens : 10.62s CPU 6.48s WALL ( 13 calls) Called by *egterg: h_psi : 170.35s CPU 138.67s WALL ( 486 calls) s_psi : 33.19s CPU 33.24s WALL ( 486 calls) g_psi : 0.48s CPU 0.51s WALL ( 374 calls) cdiaghg : 53.74s CPU 54.58s WALL ( 470 calls) cegterg:over : 16.38s CPU 16.35s WALL ( 374 calls) cegterg:upda : 13.84s CPU 14.02s WALL ( 374 calls) cegterg:last : 6.50s CPU 6.48s WALL ( 104 calls) cdiaghg:chol : 3.72s CPU 3.75s WALL ( 470 calls) cdiaghg:inve : 2.66s CPU 2.75s WALL ( 470 calls) cdiaghg:para : 5.27s CPU 5.35s WALL ( 940 calls) Called by h_psi: h_psi:vloc : 112.43s CPU 81.26s WALL ( 486 calls) h_psi:vnl : 56.03s CPU 56.04s WALL ( 486 calls) add_vuspsi : 28.81s CPU 28.85s WALL ( 486 calls) General routines calbec : 60.79s CPU 44.33s WALL ( 590 calls) fft : 2.01s CPU 1.04s WALL ( 397 calls) ffts : 0.33s CPU 0.16s WALL ( 104 calls) fftw : 150.31s CPU 98.26s WALL ( 310908 calls) interpolate : 0.55s CPU 0.28s WALL ( 104 calls) Parallel routines fft_scatter : 48.72s CPU 37.12s WALL ( 311409 calls) PWSCF : 8m 3.75s CPU 6m21.21s WALL This run was terminated on: 0:35:45 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=