Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:21:34 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 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 114 94 25 7518 5589 771 Max 116 95 26 7523 5603 774 Sum 4137 3395 911 270739 201431 27781 bravais-lattice index = 14 lattice parameter (alat) = 13.2867 a.u. unit-cell volume = 4780.6777 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 13.286663 celldm(2)= 1.312189 celldm(3)= 1.553264 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 1.312189 0.000000 ) a(3) = ( 0.000000 0.000000 1.553264 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.762085 -0.000000 ) b(3) = ( 0.000000 0.000000 0.643806 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Al 3.00 26.98150 Al( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( 0.6560944 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7766321 ) 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 ) ( 0.6560944 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7766321 ) 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 ) ( 0.6560944 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7766321 ) 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 ) ( 0.6560944 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7766321 ) 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 0.2146018), wk = 0.0740741 k( 3) = ( 0.0000000 0.2540285 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2540285 0.2146018), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2146018), wk = 0.1481481 k( 7) = ( 0.3333333 0.2540285 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2540285 0.2146018), 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: 270739 G-vectors FFT dimensions: ( 64, 90, 100) Smooth grid: 201431 G-vectors FFT dimensions: ( 60, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.61 Mb ( 1424, 212) NL pseudopotentials 8.87 Mb ( 712, 816) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7523) G-vector shells 0.03 Mb ( 3763) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.43 Mb ( 1424, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 5.28 Mb ( 816, 2, 212) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 175.98290, renormalised to 176.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 13.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 54.5 secs total energy = -1041.89995599 Ry Harris-Foulkes estimate = -1042.51990022 Ry estimated scf accuracy < 0.94457050 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.6 total cpu time spent up to now is 78.6 secs total energy = -1042.12705557 Ry Harris-Foulkes estimate = -1042.23518961 Ry estimated scf accuracy < 0.20099797 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 8.0 total cpu time spent up to now is 114.1 secs total energy = -1041.67649150 Ry Harris-Foulkes estimate = -1042.46694936 Ry estimated scf accuracy < 65.86219811 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 3.0 total cpu time spent up to now is 137.5 secs total energy = -1042.17729289 Ry Harris-Foulkes estimate = -1042.17457347 Ry estimated scf accuracy < 0.05445647 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 2.2 total cpu time spent up to now is 155.9 secs total energy = -1042.17807702 Ry Harris-Foulkes estimate = -1042.17833585 Ry estimated scf accuracy < 0.01318642 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.49E-06, avg # of iterations = 12.5 total cpu time spent up to now is 188.0 secs total energy = -1042.17413909 Ry Harris-Foulkes estimate = -1042.18271548 Ry estimated scf accuracy < 0.45139634 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-06, avg # of iterations = 2.9 total cpu time spent up to now is 209.5 secs total energy = -1042.17833125 Ry Harris-Foulkes estimate = -1042.17842416 Ry estimated scf accuracy < 0.00813501 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-06, avg # of iterations = 1.0 total cpu time spent up to now is 227.0 secs total energy = -1042.17837243 Ry Harris-Foulkes estimate = -1042.17838019 Ry estimated scf accuracy < 0.00069837 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 244.5 secs total energy = -1042.17837739 Ry Harris-Foulkes estimate = -1042.17837785 Ry estimated scf accuracy < 0.00003839 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 262.9 secs total energy = -1042.17837828 Ry Harris-Foulkes estimate = -1042.17837844 Ry estimated scf accuracy < 0.00001643 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-09, avg # of iterations = 1.0 total cpu time spent up to now is 280.5 secs total energy = -1042.17837831 Ry Harris-Foulkes estimate = -1042.17837836 Ry estimated scf accuracy < 0.00000440 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 1.0 total cpu time spent up to now is 298.1 secs total energy = -1042.17837832 Ry Harris-Foulkes estimate = -1042.17837833 Ry estimated scf accuracy < 0.00000068 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-10, avg # of iterations = 2.0 total cpu time spent up to now is 316.5 secs total energy = -1042.17837833 Ry Harris-Foulkes estimate = -1042.17837833 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-12, avg # of iterations = 3.0 total cpu time spent up to now is 337.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25213 PWs) bands (ev): -12.6916 -12.6916 -12.5661 -12.5661 -12.5358 -12.5358 -12.5161 -12.5161 -12.0162 -12.0162 -12.0091 -12.0091 -12.0075 -12.0075 -11.9458 -11.9458 -11.9417 -11.9417 -11.9382 -11.9382 -11.9205 -11.9205 -11.9090 -11.9090 -11.8536 -11.8536 -11.8470 -11.8470 -11.8380 -11.8380 -11.7985 -11.7985 -9.1080 -9.1080 -9.1057 -9.1057 -9.1042 -9.1042 -9.1029 -9.1029 -9.0927 -9.0927 -9.0916 -9.0916 -9.0878 -9.0878 -9.0860 -9.0860 -6.9205 -6.9205 -6.9197 -6.9197 -6.9158 -6.9158 -6.9138 -6.9138 -6.9119 -6.9119 -6.9101 -6.9101 -6.9064 -6.9064 -6.9044 -6.9044 -6.9011 -6.9011 -6.8994 -6.8994 -6.8948 -6.8948 -6.8920 -6.8920 -3.5228 -3.5228 -3.3190 -3.3190 -3.0796 -3.0796 -2.9525 -2.9525 -2.5768 -2.5768 -2.5040 -2.5040 -2.2701 -2.2701 -1.5942 -1.5942 -1.5838 -1.5838 -1.5443 -1.5443 -1.5323 -1.5323 -1.4948 -1.4948 -1.4411 -1.4411 -1.3111 -1.3111 -1.1934 -1.1934 -1.0957 -1.0957 -1.0751 -1.0751 -0.9907 -0.9907 -0.9373 -0.9373 -0.6959 -0.6959 -0.6908 -0.6908 -0.3902 -0.3902 -0.3275 -0.3275 -0.3007 -0.3007 -0.2446 -0.2446 -0.1572 -0.1572 -0.0654 -0.0654 -0.0347 -0.0347 -0.0198 -0.0198 0.1203 0.1203 0.1274 0.1274 0.1394 0.1394 0.1778 0.1778 0.2100 0.2100 0.2777 0.2777 0.2859 0.2859 0.3235 0.3235 0.4025 0.4025 0.5354 0.5354 0.5575 0.5575 0.6332 0.6332 0.6447 0.6447 0.7017 0.7017 0.7300 0.7300 0.7583 0.7583 0.7769 0.7769 0.8855 0.8855 0.8942 0.8942 0.9319 0.9319 0.9585 0.9585 1.0009 1.0009 1.0748 1.0748 5.4589 5.4589 5.5312 5.5312 5.6231 5.6231 5.7280 5.7280 6.5847 6.5847 6.6662 6.6662 6.7590 6.7590 6.8724 6.8724 6.8951 6.8951 7.0401 7.0401 7.2032 7.2032 7.3184 7.3184 7.7549 7.7549 8.1965 8.1965 8.6944 8.6945 8.7961 8.7962 8.8318 8.8319 8.9736 8.9743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2146 ( 25188 PWs) bands (ev): -12.6688 -12.6688 -12.6129 -12.6129 -12.5167 -12.5167 -12.5136 -12.5136 -12.0087 -12.0087 -12.0079 -12.0079 -12.0032 -12.0032 -11.9713 -11.9713 -11.9408 -11.9408 -11.9391 -11.9391 -11.9041 -11.9041 -11.8900 -11.8900 -11.8693 -11.8693 -11.8643 -11.8643 -11.8201 -11.8201 -11.8037 -11.8037 -9.1074 -9.1074 -9.1063 -9.1063 -9.1035 -9.1035 -9.1028 -9.1028 -9.0918 -9.0918 -9.0907 -9.0907 -9.0890 -9.0890 -9.0876 -9.0876 -6.9205 -6.9205 -6.9202 -6.9202 -6.9147 -6.9147 -6.9139 -6.9139 -6.9094 -6.9094 -6.9073 -6.9073 -6.9070 -6.9070 -6.9036 -6.9036 -6.9015 -6.9015 -6.8990 -6.8990 -6.8971 -6.8971 -6.8957 -6.8957 -3.4702 -3.4702 -3.3468 -3.3468 -3.1272 -3.1272 -3.0287 -3.0287 -2.5511 -2.5511 -2.5126 -2.5126 -2.0084 -2.0084 -1.6762 -1.6762 -1.5959 -1.5959 -1.5953 -1.5953 -1.5128 -1.5128 -1.4854 -1.4854 -1.4676 -1.4676 -1.3833 -1.3833 -1.1840 -1.1840 -1.0747 -1.0747 -1.0276 -1.0276 -1.0178 -1.0178 -0.9533 -0.9533 -0.7760 -0.7760 -0.6207 -0.6207 -0.4254 -0.4254 -0.4150 -0.4150 -0.2852 -0.2852 -0.2498 -0.2498 -0.1134 -0.1134 -0.0857 -0.0857 -0.0649 -0.0649 0.0012 0.0012 0.0545 0.0545 0.0826 0.0826 0.1646 0.1646 0.2427 0.2427 0.2659 0.2659 0.3146 0.3146 0.3296 0.3296 0.3833 0.3833 0.5084 0.5084 0.5665 0.5665 0.6014 0.6014 0.6253 0.6253 0.6408 0.6408 0.6706 0.6706 0.6801 0.6801 0.7034 0.7034 0.7518 0.7518 0.8588 0.8588 0.9087 0.9087 0.9435 0.9435 0.9691 0.9691 0.9829 0.9829 0.9959 0.9959 5.4744 5.4744 5.5309 5.5309 5.6766 5.6766 5.7238 5.7238 6.5748 6.5748 6.6611 6.6611 6.7216 6.7216 6.8953 6.8953 6.9324 6.9324 6.9667 6.9667 7.1453 7.1453 7.2116 7.2116 8.1742 8.1742 8.2799 8.2799 8.6623 8.6625 8.7073 8.7073 8.7758 8.7759 8.8526 8.8530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25196 PWs) bands (ev): -12.6546 -12.6546 -12.5698 -12.5698 -12.5570 -12.5570 -12.5428 -12.5428 -12.0081 -12.0081 -12.0073 -12.0073 -11.9714 -11.9714 -11.9414 -11.9414 -11.9411 -11.9411 -11.9396 -11.9396 -11.9377 -11.9377 -11.8978 -11.8978 -11.8748 -11.8748 -11.8677 -11.8677 -11.8207 -11.8207 -11.8032 -11.8032 -9.1069 -9.1069 -9.1052 -9.1052 -9.1050 -9.1050 -9.1038 -9.1038 -9.0921 -9.0921 -9.0915 -9.0915 -9.0875 -9.0875 -9.0865 -9.0865 -6.9193 -6.9193 -6.9180 -6.9180 -6.9167 -6.9167 -6.9150 -6.9150 -6.9121 -6.9121 -6.9112 -6.9112 -6.9054 -6.9054 -6.9041 -6.9041 -6.9006 -6.9006 -6.8995 -6.8995 -6.8942 -6.8942 -6.8928 -6.8928 -3.4148 -3.4148 -3.2822 -3.2822 -3.2122 -3.2122 -3.1045 -3.1045 -2.5454 -2.5454 -2.3985 -2.3985 -2.2016 -2.2016 -1.7368 -1.7368 -1.5200 -1.5200 -1.4461 -1.4461 -1.4370 -1.4370 -1.3901 -1.3901 -1.3649 -1.3649 -1.2864 -1.2864 -1.2129 -1.2129 -1.1885 -1.1885 -1.1603 -1.1603 -1.1178 -1.1178 -1.0607 -1.0607 -0.8088 -0.8088 -0.5913 -0.5913 -0.4929 -0.4929 -0.4314 -0.4314 -0.3685 -0.3685 -0.1531 -0.1531 -0.0887 -0.0887 0.0047 0.0047 0.0167 0.0167 0.0362 0.0362 0.0627 0.0627 0.0788 0.0788 0.1178 0.1178 0.1316 0.1316 0.2017 0.2017 0.2780 0.2780 0.3126 0.3126 0.3770 0.3770 0.5425 0.5425 0.5648 0.5648 0.5857 0.5857 0.6003 0.6003 0.6365 0.6365 0.7330 0.7330 0.7767 0.7767 0.7839 0.7839 0.8262 0.8262 0.8601 0.8601 0.8612 0.8612 0.9014 0.9014 0.9420 0.9420 0.9889 0.9889 1.0135 1.0135 5.4449 5.4449 5.5261 5.5261 5.5708 5.5708 5.6583 5.6583 6.5097 6.5097 6.5946 6.5946 6.7389 6.7389 6.8509 6.8509 6.9641 6.9641 6.9829 6.9829 7.2298 7.2298 7.3733 7.3733 8.0699 8.0699 8.3525 8.3525 8.5106 8.5107 8.6939 8.6940 8.9118 8.9121 9.0150 9.0165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2146 ( 25190 PWs) bands (ev): -12.6355 -12.6355 -12.5911 -12.5911 -12.5586 -12.5586 -12.5426 -12.5426 -12.0079 -12.0079 -12.0075 -12.0075 -11.9647 -11.9647 -11.9514 -11.9514 -11.9410 -11.9410 -11.9401 -11.9401 -11.9193 -11.9193 -11.8990 -11.8990 -11.8779 -11.8779 -11.8725 -11.8725 -11.8175 -11.8175 -11.8083 -11.8083 -9.1065 -9.1065 -9.1058 -9.1058 -9.1041 -9.1041 -9.1036 -9.1036 -9.0912 -9.0912 -9.0906 -9.0906 -9.0887 -9.0887 -9.0880 -9.0880 -6.9193 -6.9193 -6.9189 -6.9189 -6.9157 -6.9157 -6.9151 -6.9151 -6.9094 -6.9094 -6.9086 -6.9086 -6.9056 -6.9056 -6.9043 -6.9043 -6.9003 -6.9003 -6.8990 -6.8990 -6.8968 -6.8968 -6.8961 -6.8961 -3.3985 -3.3985 -3.3251 -3.3251 -3.2065 -3.2065 -3.1391 -3.1391 -2.4583 -2.4583 -2.2896 -2.2896 -2.1951 -2.1951 -1.8768 -1.8768 -1.5458 -1.5458 -1.5182 -1.5182 -1.4560 -1.4560 -1.4084 -1.4084 -1.3724 -1.3724 -1.3241 -1.3241 -1.1817 -1.1817 -1.1533 -1.1533 -1.1440 -1.1440 -1.1229 -1.1229 -0.9923 -0.9923 -0.8585 -0.8585 -0.5123 -0.5123 -0.4483 -0.4483 -0.4033 -0.4033 -0.3618 -0.3618 -0.2300 -0.2300 -0.1288 -0.1288 -0.0696 -0.0696 -0.0025 -0.0025 0.0520 0.0520 0.0671 0.0671 0.1035 0.1035 0.1206 0.1206 0.1975 0.1975 0.2480 0.2480 0.3415 0.3415 0.3955 0.3955 0.4196 0.4196 0.4987 0.4987 0.5151 0.5151 0.5911 0.5911 0.6073 0.6073 0.6261 0.6261 0.7348 0.7348 0.7412 0.7412 0.7652 0.7652 0.8192 0.8192 0.8376 0.8376 0.8728 0.8728 0.9077 0.9077 0.9155 0.9155 0.9472 0.9472 0.9944 0.9944 5.4822 5.4822 5.5324 5.5324 5.6144 5.6144 5.6531 5.6531 6.5744 6.5744 6.6386 6.6386 6.7426 6.7426 6.8268 6.8268 6.9422 6.9422 7.0080 7.0080 7.1008 7.1008 7.2358 7.2358 8.1735 8.1735 8.3962 8.3962 8.4917 8.4917 8.6805 8.6805 8.8430 8.8432 8.8729 8.8730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25169 PWs) bands (ev): -12.6243 -12.6243 -12.5259 -12.5259 -12.5248 -12.5248 -12.5086 -12.5086 -12.0750 -12.0750 -12.0663 -12.0663 -12.0622 -12.0622 -12.0158 -12.0158 -11.9236 -11.9236 -11.8976 -11.8976 -11.8926 -11.8926 -11.8874 -11.8874 -11.8602 -11.8602 -11.8458 -11.8458 -11.8435 -11.8435 -11.8157 -11.8157 -9.1070 -9.1070 -9.1055 -9.1055 -9.1049 -9.1049 -9.1033 -9.1033 -9.0922 -9.0922 -9.0914 -9.0914 -9.0882 -9.0882 -9.0873 -9.0873 -6.9188 -6.9188 -6.9180 -6.9180 -6.9163 -6.9163 -6.9148 -6.9148 -6.9121 -6.9121 -6.9106 -6.9106 -6.9050 -6.9050 -6.9039 -6.9039 -6.9005 -6.9005 -6.8998 -6.8998 -6.8953 -6.8953 -6.8943 -6.8943 -3.3063 -3.3063 -3.1320 -3.1320 -2.9904 -2.9904 -2.9657 -2.9657 -2.5345 -2.5345 -2.3833 -2.3833 -2.3108 -2.3108 -1.7640 -1.7640 -1.6912 -1.6912 -1.5827 -1.5827 -1.5640 -1.5640 -1.5396 -1.5396 -1.3054 -1.3054 -1.2762 -1.2762 -1.2406 -1.2406 -1.0868 -1.0868 -1.0387 -1.0387 -1.0233 -1.0233 -0.9800 -0.9800 -0.9085 -0.9085 -0.4220 -0.4220 -0.4027 -0.4027 -0.3941 -0.3941 -0.3099 -0.3099 -0.2487 -0.2487 -0.1847 -0.1847 -0.0585 -0.0585 -0.0313 -0.0313 0.0194 0.0194 0.0737 0.0737 0.0854 0.0854 0.1151 0.1151 0.2073 0.2073 0.2639 0.2639 0.2751 0.2751 0.3072 0.3072 0.3371 0.3371 0.3736 0.3736 0.4636 0.4636 0.4931 0.4931 0.5240 0.5240 0.6066 0.6066 0.6462 0.6462 0.7005 0.7005 0.7300 0.7300 0.7567 0.7567 0.7839 0.7839 0.7848 0.7848 0.8096 0.8096 0.9498 0.9498 0.9578 0.9578 1.0683 1.0683 5.4488 5.4488 5.5539 5.5539 5.6815 5.6815 5.7508 5.7508 6.5488 6.5488 6.7394 6.7394 6.9075 6.9075 6.9342 6.9342 6.9711 6.9711 7.1002 7.1002 7.1989 7.1989 7.2898 7.2898 8.3708 8.3708 8.5010 8.5010 8.8159 8.8159 8.8804 8.8806 8.9569 8.9571 9.1746 9.1747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2146 ( 25187 PWs) bands (ev): -12.6052 -12.6052 -12.5601 -12.5601 -12.5169 -12.5169 -12.5049 -12.5049 -12.0749 -12.0749 -12.0730 -12.0730 -12.0454 -12.0454 -12.0249 -12.0249 -11.9171 -11.9171 -11.9040 -11.9040 -11.8862 -11.8862 -11.8789 -11.8789 -11.8632 -11.8632 -11.8544 -11.8544 -11.8374 -11.8374 -11.8226 -11.8226 -9.1064 -9.1064 -9.1055 -9.1055 -9.1046 -9.1046 -9.1034 -9.1034 -9.0916 -9.0916 -9.0907 -9.0907 -9.0892 -9.0892 -9.0884 -9.0884 -6.9188 -6.9188 -6.9181 -6.9181 -6.9158 -6.9158 -6.9148 -6.9148 -6.9097 -6.9097 -6.9081 -6.9081 -6.9054 -6.9054 -6.9038 -6.9038 -6.9008 -6.9008 -6.8998 -6.8998 -6.8973 -6.8973 -6.8970 -6.8970 -3.2653 -3.2653 -3.1612 -3.1612 -3.0323 -3.0323 -2.9901 -2.9901 -2.4976 -2.4976 -2.3939 -2.3939 -2.1938 -2.1938 -1.9002 -1.9002 -1.6548 -1.6548 -1.6150 -1.6150 -1.4985 -1.4985 -1.4828 -1.4828 -1.3731 -1.3731 -1.3335 -1.3335 -1.2242 -1.2242 -1.0795 -1.0795 -1.0662 -1.0662 -1.0437 -1.0437 -0.9733 -0.9733 -0.8931 -0.8931 -0.4491 -0.4491 -0.3634 -0.3634 -0.3358 -0.3358 -0.2606 -0.2606 -0.2203 -0.2203 -0.1482 -0.1482 -0.1062 -0.1062 -0.0845 -0.0845 -0.0130 -0.0130 0.0331 0.0331 0.0750 0.0750 0.0919 0.0919 0.2144 0.2144 0.2627 0.2627 0.2814 0.2814 0.3342 0.3342 0.3496 0.3496 0.3924 0.3924 0.5021 0.5021 0.5436 0.5436 0.5817 0.5817 0.6047 0.6047 0.6374 0.6374 0.6787 0.6787 0.7108 0.7108 0.7180 0.7180 0.7936 0.7936 0.8078 0.8078 0.8349 0.8349 0.9048 0.9048 0.9365 0.9365 1.0049 1.0049 5.5121 5.5121 5.5882 5.5882 5.6454 5.6454 5.7486 5.7486 6.6288 6.6288 6.7435 6.7435 6.8355 6.8355 6.9355 6.9355 6.9863 6.9863 7.0312 7.0312 7.1956 7.1956 7.2597 7.2597 8.4931 8.4932 8.5312 8.5312 8.7753 8.7753 8.8327 8.8328 8.9339 8.9339 9.0599 9.0608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25168 PWs) bands (ev): -12.5997 -12.5997 -12.5497 -12.5497 -12.5213 -12.5213 -12.5126 -12.5126 -12.0824 -12.0824 -12.0675 -12.0675 -12.0472 -12.0472 -12.0354 -12.0354 -11.9156 -11.9156 -11.9055 -11.9055 -11.8835 -11.8835 -11.8793 -11.8793 -11.8660 -11.8660 -11.8648 -11.8648 -11.8236 -11.8236 -11.8157 -11.8157 -9.1065 -9.1065 -9.1058 -9.1058 -9.1046 -9.1046 -9.1038 -9.1038 -9.0917 -9.0917 -9.0913 -9.0913 -9.0881 -9.0881 -9.0875 -9.0875 -6.9187 -6.9187 -6.9177 -6.9177 -6.9168 -6.9168 -6.9155 -6.9155 -6.9114 -6.9114 -6.9102 -6.9102 -6.9050 -6.9050 -6.9042 -6.9042 -6.8999 -6.8999 -6.8995 -6.8995 -6.8951 -6.8951 -6.8946 -6.8946 -3.2236 -3.2236 -3.1211 -3.1211 -3.0868 -3.0868 -3.0227 -3.0227 -2.4885 -2.4885 -2.4377 -2.4377 -2.1853 -2.1853 -1.8746 -1.8746 -1.6143 -1.6143 -1.5298 -1.5298 -1.5091 -1.5091 -1.4932 -1.4932 -1.3035 -1.3035 -1.2765 -1.2765 -1.2262 -1.2262 -1.1275 -1.1275 -1.0867 -1.0867 -1.0657 -1.0657 -1.0476 -1.0476 -0.9630 -0.9630 -0.4863 -0.4863 -0.4287 -0.4287 -0.3143 -0.3143 -0.2794 -0.2794 -0.2093 -0.2093 -0.1920 -0.1920 -0.0729 -0.0729 -0.0451 -0.0451 -0.0140 -0.0140 0.0005 0.0005 0.0984 0.0984 0.1405 0.1405 0.2111 0.2111 0.2345 0.2345 0.2543 0.2543 0.2846 0.2846 0.3754 0.3754 0.4144 0.4144 0.4490 0.4490 0.4852 0.4852 0.5896 0.5896 0.6206 0.6206 0.6480 0.6480 0.6675 0.6675 0.7211 0.7211 0.7272 0.7272 0.7925 0.7925 0.8772 0.8772 0.8858 0.8858 0.9124 0.9124 0.9760 0.9760 1.0213 1.0213 5.4126 5.4126 5.4907 5.4907 5.7054 5.7054 5.7425 5.7425 6.5377 6.5377 6.6524 6.6524 6.9157 6.9157 6.9495 6.9495 7.0518 7.0518 7.1399 7.1399 7.2282 7.2282 7.3180 7.3180 8.4115 8.4115 8.5988 8.5988 8.6679 8.6679 8.8946 8.8946 9.0505 9.0505 9.1285 9.1288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2146 ( 25180 PWs) bands (ev): -12.5834 -12.5834 -12.5466 -12.5466 -12.5385 -12.5385 -12.5184 -12.5184 -12.0762 -12.0762 -12.0671 -12.0671 -12.0487 -12.0487 -12.0413 -12.0413 -11.9096 -11.9096 -11.9042 -11.9042 -11.8790 -11.8790 -11.8770 -11.8770 -11.8681 -11.8681 -11.8598 -11.8598 -11.8292 -11.8292 -11.8228 -11.8228 -9.1059 -9.1059 -9.1053 -9.1053 -9.1046 -9.1046 -9.1038 -9.1038 -9.0911 -9.0911 -9.0907 -9.0907 -9.0891 -9.0891 -9.0887 -9.0887 -6.9184 -6.9184 -6.9177 -6.9177 -6.9163 -6.9163 -6.9155 -6.9155 -6.9090 -6.9090 -6.9078 -6.9078 -6.9054 -6.9054 -6.9044 -6.9044 -6.9001 -6.9001 -6.8996 -6.8996 -6.8973 -6.8973 -6.8970 -6.8970 -3.2100 -3.2100 -3.1507 -3.1507 -3.0816 -3.0816 -3.0464 -3.0464 -2.4287 -2.4287 -2.2992 -2.2992 -2.2727 -2.2727 -2.0281 -2.0281 -1.5675 -1.5675 -1.5353 -1.5353 -1.5040 -1.5040 -1.4371 -1.4371 -1.3750 -1.3750 -1.2738 -1.2738 -1.2093 -1.2093 -1.1315 -1.1315 -1.1148 -1.1148 -1.0701 -1.0701 -1.0178 -1.0178 -0.9713 -0.9713 -0.4450 -0.4450 -0.4034 -0.4034 -0.3274 -0.3274 -0.2808 -0.2808 -0.1678 -0.1678 -0.1250 -0.1250 -0.0729 -0.0729 -0.0528 -0.0528 -0.0189 -0.0189 0.0056 0.0056 0.0733 0.0733 0.1074 0.1074 0.2271 0.2271 0.2507 0.2507 0.2748 0.2748 0.2845 0.2845 0.3482 0.3482 0.4020 0.4020 0.4367 0.4367 0.4747 0.4747 0.5746 0.5746 0.6123 0.6123 0.6355 0.6355 0.6704 0.6704 0.7162 0.7162 0.7467 0.7467 0.7968 0.7968 0.8433 0.8433 0.8977 0.8977 0.9134 0.9134 0.9656 0.9656 1.0034 1.0034 5.5021 5.5021 5.5708 5.5708 5.6466 5.6466 5.7143 5.7143 6.6173 6.6173 6.7029 6.7029 6.8177 6.8177 6.9072 6.9072 7.0488 7.0488 7.1286 7.1286 7.1758 7.1758 7.2590 7.2590 8.4793 8.4793 8.6093 8.6094 8.6428 8.6429 8.7670 8.7671 9.0168 9.0168 9.0700 9.0701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7217 ev ! total energy = -1042.17837833 Ry Harris-Foulkes estimate = -1042.17837833 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -280.08587773 Ry hartree contribution = 221.64471896 Ry xc contribution = -312.82449006 Ry ewald contribution = -670.91272951 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file AlTlCl4.save init_run : 11.08s CPU 8.20s WALL ( 1 calls) electrons : 430.54s CPU 324.60s WALL ( 1 calls) Called by init_run: wfcinit : 8.20s CPU 6.36s WALL ( 1 calls) potinit : 0.25s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 311.40s CPU 260.01s WALL ( 15 calls) sum_band : 100.69s CPU 53.13s WALL ( 15 calls) v_of_rho : 0.65s CPU 0.34s WALL ( 15 calls) v_h : 0.03s CPU 0.02s WALL ( 15 calls) v_xc : 0.62s CPU 0.32s WALL ( 15 calls) newd : 16.85s CPU 10.14s WALL ( 15 calls) mix_rho : 0.85s CPU 0.45s WALL ( 15 calls) Called by c_bands: init_us_2 : 3.08s CPU 1.61s WALL ( 248 calls) cegterg : 271.25s CPU 239.28s WALL ( 120 calls) Called by sum_band: sum_band:bec : 12.32s CPU 6.27s WALL ( 120 calls) addusdens : 10.80s CPU 6.84s WALL ( 15 calls) Called by *egterg: h_psi : 162.29s CPU 131.32s WALL ( 512 calls) s_psi : 30.80s CPU 30.77s WALL ( 512 calls) g_psi : 0.46s CPU 0.46s WALL ( 384 calls) cdiaghg : 38.46s CPU 39.03s WALL ( 496 calls) cegterg:over : 13.54s CPU 13.58s WALL ( 384 calls) cegterg:upda : 12.28s CPU 12.40s WALL ( 384 calls) cegterg:last : 4.96s CPU 4.96s WALL ( 120 calls) cdiaghg:chol : 2.56s CPU 2.61s WALL ( 496 calls) cdiaghg:inve : 1.94s CPU 1.98s WALL ( 496 calls) cdiaghg:para : 3.58s CPU 3.73s WALL ( 992 calls) Called by h_psi: h_psi:vloc : 107.14s CPU 76.52s WALL ( 512 calls) h_psi:vnl : 53.52s CPU 53.61s WALL ( 512 calls) add_vuspsi : 27.04s CPU 27.11s WALL ( 512 calls) General routines calbec : 57.84s CPU 42.49s WALL ( 632 calls) fft : 1.79s CPU 0.91s WALL ( 459 calls) ffts : 0.26s CPU 0.14s WALL ( 120 calls) fftw : 140.02s CPU 91.40s WALL ( 292220 calls) interpolate : 0.48s CPU 0.25s WALL ( 120 calls) Parallel routines fft_scatter : 43.29s CPU 33.32s WALL ( 292799 calls) PWSCF : 7m30.21s CPU 5m56.64s WALL This run was terminated on: 20:27:31 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=