Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:23: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 20 6 1525 752 120 Max 34 21 7 1532 777 127 Sum 1201 749 221 55029 27507 4393 bravais-lattice index = 14 lattice parameter (alat) = 6.8960 a.u. unit-cell volume = 576.3688 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 6.895988 celldm(2)= 1.000000 celldm(3)= 1.757563 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 1.757563 ) 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 0.568970 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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) F 7.00 18.99840 F( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 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 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 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 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] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1422424), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2844848), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1422424), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2844848), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1422424), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2844848), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1422424), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2844848), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1422424), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2844848), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1422424), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2844848), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1422424), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2844848), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1422424), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2844848), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1422424), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2844848), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1422424), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2844848), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 55029 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 27507 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 204, 52) NL pseudopotentials 0.19 Mb ( 102, 124) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1527) G-vector shells 0.01 Mb ( 767) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 204, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.20 Mb ( 124, 2, 52) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.99575, renormalised to 44.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 39.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 5.5 secs total energy = -316.66151732 Ry Harris-Foulkes estimate = -317.25914676 Ry estimated scf accuracy < 0.79449667 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 2.5 total cpu time spent up to now is 8.0 secs total energy = -316.83783886 Ry Harris-Foulkes estimate = -317.22200741 Ry estimated scf accuracy < 0.77867098 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.2 secs total energy = -317.00824012 Ry Harris-Foulkes estimate = -317.01760619 Ry estimated scf accuracy < 0.01900728 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 2.3 total cpu time spent up to now is 12.6 secs total energy = -317.01294614 Ry Harris-Foulkes estimate = -317.01428210 Ry estimated scf accuracy < 0.00379465 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-06, avg # of iterations = 2.0 total cpu time spent up to now is 14.8 secs total energy = -317.01352847 Ry Harris-Foulkes estimate = -317.01364117 Ry estimated scf accuracy < 0.00024759 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.8 secs total energy = -317.01353998 Ry Harris-Foulkes estimate = -317.01355497 Ry estimated scf accuracy < 0.00003201 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.0 secs total energy = -317.01354635 Ry Harris-Foulkes estimate = -317.01354614 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-10, avg # of iterations = 3.4 total cpu time spent up to now is 21.9 secs total energy = -317.01354651 Ry Harris-Foulkes estimate = -317.01354654 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 2.0 total cpu time spent up to now is 23.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3443 PWs) bands (ev): -18.9574 -18.9574 -17.7673 -17.7673 -17.2365 -17.2365 -17.1351 -17.1351 -6.1673 -6.1673 -6.1292 -6.1292 -4.0465 -4.0465 -3.9929 -3.9929 -3.8462 -3.8462 -1.9014 -1.9014 -1.8917 -1.8917 -1.0310 -1.0310 -0.4095 -0.4095 1.4258 1.4258 1.5570 1.5570 1.5775 1.5775 1.6096 1.6096 1.7390 1.7390 1.7474 1.7474 1.7935 1.7935 1.9111 1.9111 1.9564 1.9564 8.8439 8.8439 12.0816 12.0816 12.6711 12.6711 14.1367 14.1367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1422 ( 3427 PWs) bands (ev): -18.9538 -18.9538 -17.7673 -17.7673 -17.2858 -17.2858 -17.0895 -17.0895 -6.1675 -6.1675 -6.1302 -6.1302 -4.0473 -4.0473 -3.9965 -3.9965 -3.8477 -3.8477 -1.8922 -1.8922 -1.8836 -1.8836 -1.0117 -1.0117 -0.2923 -0.2923 0.9192 0.9192 1.4269 1.4269 1.5793 1.5793 1.5989 1.5989 1.6099 1.6099 1.6520 1.6520 2.0452 2.0452 2.0943 2.0943 2.3495 2.3495 8.3771 8.3771 12.3471 12.3471 13.0474 13.0474 14.1279 14.1279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2845 ( 3444 PWs) bands (ev): -18.9503 -18.9503 -17.7673 -17.7673 -17.3189 -17.3189 -17.0603 -17.0603 -6.1678 -6.1678 -6.1313 -6.1313 -4.0482 -4.0482 -4.0002 -4.0002 -3.8492 -3.8492 -1.8829 -1.8829 -1.8754 -1.8754 -0.9963 -0.9963 -0.0743 -0.0743 0.4801 0.4801 1.4279 1.4279 1.5134 1.5134 1.5689 1.5689 1.5796 1.5796 1.6103 1.6103 2.1285 2.1285 2.1735 2.1735 2.6639 2.6639 7.9802 7.9802 12.4036 12.4036 13.6133 13.6133 14.1191 14.1191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3457 PWs) bands (ev): -18.8950 -18.8950 -17.8116 -17.8116 -17.2317 -17.2317 -17.1433 -17.1433 -6.1603 -6.1603 -6.1231 -6.1231 -4.0355 -4.0355 -3.9767 -3.9767 -3.8602 -3.8602 -2.0378 -2.0378 -1.8345 -1.8345 -0.7451 -0.7451 -0.3747 -0.3747 0.9475 0.9475 1.0444 1.0444 1.4880 1.4880 1.5508 1.5508 1.6376 1.6376 1.7668 1.7668 1.9629 1.9629 2.1658 2.1658 2.4411 2.4411 9.0151 9.0151 11.4647 11.4647 12.5600 12.5600 13.6831 13.6831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1422 ( 3432 PWs) bands (ev): -18.8915 -18.8915 -17.8115 -17.8115 -17.2801 -17.2801 -17.0986 -17.0986 -6.1604 -6.1604 -6.1238 -6.1238 -4.0361 -4.0361 -3.9792 -3.9792 -3.8611 -3.8611 -1.9915 -1.9915 -1.8277 -1.8277 -0.8297 -0.8297 -0.2910 -0.2910 0.6629 0.6629 1.2099 1.2099 1.4843 1.4843 1.5189 1.5189 1.6502 1.6502 1.7893 1.7893 2.0563 2.0563 2.0784 2.0784 2.5745 2.5745 8.6331 8.6331 11.5214 11.5214 13.0751 13.0751 13.7257 13.7257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2845 ( 3442 PWs) bands (ev): -18.8881 -18.8881 -17.8115 -17.8115 -17.3118 -17.3118 -17.0706 -17.0706 -6.1606 -6.1606 -6.1247 -6.1247 -4.0367 -4.0367 -3.9818 -3.9818 -3.8621 -3.8621 -1.9407 -1.9407 -1.8209 -1.8209 -0.9003 -0.9003 -0.2332 -0.2332 0.5517 0.5517 1.1816 1.1816 1.4788 1.4788 1.5079 1.5079 1.5778 1.5778 1.9469 1.9469 1.9971 1.9971 2.1495 2.1495 2.6643 2.6643 8.3097 8.3097 11.5588 11.5588 13.4705 13.4705 13.8931 13.8931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3442 PWs) bands (ev): -18.7235 -18.7235 -17.9458 -17.9458 -17.2208 -17.2208 -17.1583 -17.1583 -6.1536 -6.1536 -6.1045 -6.1045 -4.0255 -4.0255 -3.9315 -3.9315 -3.8823 -3.8823 -2.1876 -2.1876 -1.6815 -1.6815 -0.2875 -0.2875 -0.2324 -0.2324 0.3177 0.3177 0.5252 0.5252 1.2440 1.2440 1.3447 1.3447 1.6978 1.6978 1.7605 1.7605 2.0369 2.0369 2.3998 2.3998 2.9933 2.9933 8.9477 8.9477 10.1040 10.1040 13.2686 13.2686 13.7490 13.7490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1422 ( 3438 PWs) bands (ev): -18.7203 -18.7203 -17.9455 -17.9455 -17.2671 -17.2671 -17.1158 -17.1158 -6.1537 -6.1537 -6.1049 -6.1049 -4.0255 -4.0255 -3.9327 -3.9327 -3.8827 -3.8827 -2.1224 -2.1224 -1.6792 -1.6792 -0.4853 -0.4853 -0.4040 -0.4040 0.4648 0.4648 0.8478 0.8478 1.2449 1.2449 1.3935 1.3935 1.6096 1.6096 1.7048 1.7048 2.0931 2.0931 2.2554 2.2554 3.0106 3.0106 8.9059 8.9059 9.9844 9.9844 13.4918 13.4918 13.9715 13.9715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2845 ( 3432 PWs) bands (ev): -18.7171 -18.7171 -17.9452 -17.9452 -17.2959 -17.2959 -17.0910 -17.0910 -6.1538 -6.1538 -6.1053 -6.1053 -4.0255 -4.0255 -3.9340 -3.9340 -3.8832 -3.8832 -2.0471 -2.0471 -1.6769 -1.6769 -0.6780 -0.6780 -0.4960 -0.4960 0.6227 0.6227 1.1301 1.1301 1.2432 1.2432 1.2929 1.2929 1.6601 1.6601 1.7541 1.7541 1.9663 1.9663 2.1388 2.1388 3.0263 3.0263 8.8501 8.8501 9.9076 9.9076 13.5536 13.5536 14.3321 14.3321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3440 PWs) bands (ev): -18.4994 -18.4994 -18.1432 -18.1432 -17.2120 -17.2120 -17.1674 -17.1674 -6.1524 -6.1524 -6.0894 -6.0894 -4.0266 -4.0266 -3.9168 -3.9168 -3.8674 -3.8674 -2.2243 -2.2243 -1.5404 -1.5404 -0.2489 -0.2489 -0.1900 -0.1900 0.1869 0.1869 0.4345 0.4345 1.0304 1.0304 1.0754 1.0754 1.7554 1.7554 1.7612 1.7612 2.0951 2.0951 2.4634 2.4634 3.3930 3.3930 7.8204 7.8204 10.3581 10.3581 13.8275 13.8275 14.3748 14.3748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1422 ( 3454 PWs) bands (ev): -18.4963 -18.4963 -18.1428 -18.1428 -17.2567 -17.2567 -17.1268 -17.1268 -6.1525 -6.1525 -6.0898 -6.0898 -4.0265 -4.0265 -3.9177 -3.9177 -3.8684 -3.8684 -2.1675 -2.1675 -1.5420 -1.5420 -0.6052 -0.6052 -0.1865 -0.1865 0.3287 0.3287 0.7944 0.7944 1.0319 1.0319 1.1711 1.1711 1.6272 1.6272 1.7406 1.7406 2.1112 2.1112 2.1816 2.1816 3.4739 3.4739 7.9048 7.9048 10.2635 10.2635 13.7787 13.7787 14.5434 14.5434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2845 ( 3454 PWs) bands (ev): -18.4930 -18.4930 -18.1424 -18.1424 -17.2831 -17.2831 -17.1045 -17.1045 -6.1524 -6.1524 -6.0902 -6.0902 -4.0263 -4.0263 -3.9187 -3.9187 -3.8693 -3.8693 -2.1047 -2.1047 -1.5436 -1.5436 -0.7542 -0.7542 -0.3541 -0.3541 0.5283 0.5283 1.0325 1.0325 1.2301 1.2301 1.2643 1.2643 1.6118 1.6118 1.6254 1.6254 1.7259 1.7259 2.1304 2.1304 3.5356 3.5356 7.9915 7.9915 10.1766 10.1766 13.7508 13.7508 14.3540 14.3540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3453 PWs) bands (ev): -18.8351 -18.8351 -17.8482 -17.8482 -17.2268 -17.2268 -17.1549 -17.1549 -6.1511 -6.1511 -6.1204 -6.1204 -4.0175 -4.0175 -3.9690 -3.9690 -3.8752 -3.8752 -2.3238 -2.3238 -1.5476 -1.5476 -0.5603 -0.5603 -0.3451 -0.3451 0.6912 0.6912 0.9620 0.9620 1.2650 1.2650 1.2788 1.2788 1.6775 1.6775 1.8311 1.8311 2.1268 2.1268 2.1884 2.1884 2.7266 2.7266 9.1445 9.1445 11.3864 11.3864 12.1348 12.1348 13.0830 13.0830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1422 ( 3425 PWs) bands (ev): -18.8317 -18.8317 -17.8481 -17.8481 -17.2748 -17.2748 -17.1104 -17.1104 -6.1512 -6.1512 -6.1209 -6.1209 -4.0179 -4.0179 -3.9708 -3.9708 -3.8756 -3.8756 -2.2748 -2.2748 -1.5383 -1.5383 -0.6946 -0.6946 -0.2925 -0.2925 0.5807 0.5807 0.9059 0.9059 1.1947 1.1947 1.6526 1.6526 1.6837 1.6837 1.8969 1.8969 2.0730 2.0730 2.1168 2.1168 2.7118 2.7118 8.8399 8.8399 11.3474 11.3474 12.3765 12.3765 13.4509 13.4509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2845 ( 3418 PWs) bands (ev): -18.8284 -18.8284 -17.8481 -17.8481 -17.3052 -17.3052 -17.0837 -17.0837 -6.1513 -6.1513 -6.1214 -6.1214 -4.0184 -4.0184 -3.9728 -3.9728 -3.8761 -3.8761 -2.2211 -2.2211 -1.5289 -1.5289 -0.7972 -0.7972 -0.2943 -0.2943 0.5473 0.5473 0.8553 0.8553 1.2030 1.2030 1.6843 1.6843 1.9338 1.9338 1.9533 1.9533 1.9873 1.9873 2.0806 2.0806 2.6584 2.6584 8.5786 8.5786 11.3353 11.3353 12.4990 12.4990 13.9177 13.9177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3434 PWs) bands (ev): -18.6710 -18.6710 -17.9628 -17.9628 -17.2156 -17.2156 -17.1782 -17.1782 -6.1420 -6.1420 -6.1071 -6.1071 -3.9995 -3.9995 -3.9366 -3.9366 -3.8989 -3.8989 -2.5781 -2.5781 -1.2503 -1.2503 -0.2648 -0.2648 -0.1304 -0.1304 0.2218 0.2218 0.5353 0.5353 0.9563 0.9563 1.2667 1.2667 1.6909 1.6909 1.8354 1.8354 2.1545 2.1545 2.4053 2.4053 3.0941 3.0941 9.0347 9.0347 10.2394 10.2394 12.2507 12.2507 13.5007 13.5007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1422 ( 3443 PWs) bands (ev): -18.6679 -18.6679 -17.9626 -17.9626 -17.2634 -17.2634 -17.1341 -17.1341 -6.1421 -6.1421 -6.1074 -6.1074 -3.9996 -3.9996 -3.9374 -3.9374 -3.8992 -3.8992 -2.5282 -2.5282 -1.2388 -1.2388 -0.3792 -0.3792 -0.3626 -0.3626 0.3167 0.3167 0.6617 0.6617 1.0505 1.0505 1.3484 1.3484 1.7102 1.7102 1.9328 1.9328 2.1060 2.1060 2.2667 2.2667 3.0517 3.0517 8.9939 8.9939 10.1369 10.1369 12.2538 12.2538 13.9201 13.9201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2845 ( 3434 PWs) bands (ev): -18.6649 -18.6649 -17.9624 -17.9624 -17.2902 -17.2902 -17.1109 -17.1109 -6.1421 -6.1421 -6.1076 -6.1076 -3.9996 -3.9996 -3.9382 -3.9382 -3.8995 -3.8995 -2.4741 -2.4741 -1.2242 -1.2242 -0.5539 -0.5539 -0.4538 -0.4538 0.3840 0.3840 0.7026 0.7026 1.0980 1.0980 1.5761 1.5761 1.8167 1.8167 1.9740 1.9740 2.0302 2.0302 2.0544 2.0544 3.0054 3.0054 8.9487 8.9487 10.0595 10.0595 12.2516 12.2516 14.3710 14.3710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3449 PWs) bands (ev): -18.4564 -18.4564 -18.1407 -18.1407 -17.2066 -17.2066 -17.1941 -17.1941 -6.1412 -6.1412 -6.0945 -6.0945 -4.0027 -4.0027 -3.9323 -3.9323 -3.8779 -3.8779 -2.6910 -2.6910 -1.0390 -1.0390 -0.2054 -0.2054 -0.1526 -0.1526 0.1891 0.1891 0.3963 0.3963 0.6702 0.6702 1.3400 1.3400 1.6191 1.6191 1.8967 1.8967 2.1536 2.1536 2.4823 2.4823 3.3465 3.3465 8.0108 8.0108 10.3321 10.3321 12.5126 12.5126 14.4688 14.4688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1422 ( 3447 PWs) bands (ev): -18.4535 -18.4535 -18.1404 -18.1404 -17.2547 -17.2547 -17.1498 -17.1498 -6.1410 -6.1410 -6.0946 -6.0946 -4.0022 -4.0022 -3.9327 -3.9327 -3.8785 -3.8785 -2.6480 -2.6480 -1.0323 -1.0323 -0.5121 -0.5121 -0.1207 -0.1207 0.1254 0.1254 0.6876 0.6876 0.8627 0.8627 1.2817 1.2817 1.6211 1.6211 1.9778 1.9778 2.1179 2.1179 2.2089 2.2089 3.4181 3.4181 8.0544 8.0544 10.2793 10.2793 12.4811 12.4811 14.6174 14.6174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2845 ( 3458 PWs) bands (ev): -18.4506 -18.4506 -18.1400 -18.1400 -17.2782 -17.2782 -17.1302 -17.1302 -6.1409 -6.1409 -6.0948 -6.0948 -4.0017 -4.0017 -3.9329 -3.9329 -3.8793 -3.8793 -2.6026 -2.6026 -1.0231 -1.0231 -0.6516 -0.6516 -0.2662 -0.2662 0.1660 0.1660 0.8264 0.8264 1.1773 1.1773 1.3210 1.3210 1.6366 1.6366 1.7892 1.7892 2.0490 2.0490 2.0775 2.0775 3.4704 3.4704 8.0992 8.0992 10.2297 10.2297 12.4525 12.4525 14.5233 14.5233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3419 PWs) bands (ev): -18.5293 -18.5293 -18.0231 -18.0231 -17.2243 -17.2243 -17.2037 -17.2037 -6.1238 -6.1238 -6.1104 -6.1104 -3.9686 -3.9686 -3.9366 -3.9366 -3.9207 -3.9207 -2.9950 -2.9950 -0.7400 -0.7400 -0.1937 -0.1937 -0.1099 -0.1099 0.1912 0.1912 0.4327 0.4327 0.8850 0.8850 1.0165 1.0165 1.4880 1.4880 2.0010 2.0010 2.4004 2.4004 2.4381 2.4381 3.1832 3.1832 8.9900 8.9900 10.5158 10.5158 10.5836 10.5836 13.9269 13.9269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1422 ( 3436 PWs) bands (ev): -18.5267 -18.5267 -18.0232 -18.0232 -17.2587 -17.2587 -17.1726 -17.1726 -6.1236 -6.1236 -6.1102 -6.1102 -3.9668 -3.9668 -3.9360 -3.9360 -3.9208 -3.9208 -2.9559 -2.9559 -0.7291 -0.7291 -0.3084 -0.3084 -0.0964 -0.0964 -0.0079 -0.0079 0.3422 0.3422 1.0048 1.0048 1.3339 1.3339 1.6372 1.6372 2.0104 2.0104 2.2601 2.2601 2.3577 2.3577 3.1380 3.1380 8.9766 8.9766 10.4600 10.4600 10.5792 10.5792 14.2636 14.2636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2845 ( 3450 PWs) bands (ev): -18.5242 -18.5242 -18.0232 -18.0232 -17.2774 -17.2774 -17.1572 -17.1572 -6.1233 -6.1233 -6.1101 -6.1101 -3.9643 -3.9643 -3.9356 -3.9356 -3.9211 -3.9211 -2.9146 -2.9146 -0.7173 -0.7173 -0.3879 -0.3879 -0.2289 -0.2289 -0.0285 -0.0285 0.2639 0.2639 1.1310 1.1310 1.7005 1.7005 1.7943 1.7943 1.9933 1.9933 2.0521 2.0521 2.2282 2.2282 3.0894 3.0894 8.9657 8.9657 10.4381 10.4381 10.5376 10.5376 14.7081 14.7081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3435 PWs) bands (ev): -18.3473 -18.3473 -18.1391 -18.1391 -17.2623 -17.2623 -17.1942 -17.1942 -6.1233 -6.1233 -6.1041 -6.1041 -4.0036 -4.0036 -3.9330 -3.9330 -3.8861 -3.8861 -3.2099 -3.2099 -0.4304 -0.4304 -0.3577 -0.3577 -0.0668 -0.0668 0.1800 0.1800 0.5197 0.5197 0.7622 0.7622 1.0192 1.0192 1.4703 1.4703 2.0925 2.0925 2.4285 2.4285 2.5286 2.5286 3.1729 3.1729 8.3302 8.3302 10.1068 10.1068 10.8393 10.8393 14.7707 14.7707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1422 ( 3445 PWs) bands (ev): -18.3453 -18.3453 -18.1389 -18.1389 -17.2647 -17.2647 -17.1949 -17.1949 -6.1225 -6.1225 -6.1036 -6.1036 -3.9984 -3.9984 -3.9307 -3.9307 -3.8844 -3.8844 -3.1842 -3.1842 -0.4244 -0.4244 -0.3664 -0.3664 -0.2128 -0.2128 0.0360 0.0360 0.4455 0.4455 0.9898 0.9898 1.1848 1.1848 1.6578 1.6578 2.0764 2.0764 2.2764 2.2764 2.3779 2.3779 3.2319 3.2319 8.3286 8.3286 10.1187 10.1187 10.8507 10.8507 14.9226 14.9226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2845 ( 3450 PWs) bands (ev): -18.3433 -18.3433 -18.1388 -18.1388 -17.2671 -17.2671 -17.1955 -17.1955 -6.1216 -6.1216 -6.1031 -6.1031 -3.9928 -3.9928 -3.9285 -3.9285 -3.8831 -3.8831 -3.1571 -3.1571 -0.4149 -0.4149 -0.4025 -0.4025 -0.2910 -0.2910 -0.0669 -0.0669 0.3257 0.3257 1.2350 1.2350 1.5034 1.5034 1.8070 1.8070 1.8413 1.8413 2.1352 2.1352 2.2844 2.2844 3.2698 3.2698 8.3271 8.3271 10.1325 10.1325 10.8562 10.8562 15.0283 15.0283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3441 PWs) bands (ev): -18.2287 -18.2287 -18.1573 -18.1573 -17.3286 -17.3286 -17.1843 -17.1843 -6.1230 -6.1230 -6.1036 -6.1036 -4.0604 -4.0604 -3.9198 -3.9198 -3.8692 -3.8692 -3.4696 -3.4696 -0.5798 -0.5798 -0.0478 -0.0478 0.0307 0.0307 0.1239 0.1239 0.8450 0.8450 0.8696 0.8696 0.9662 0.9662 1.1454 1.1454 2.3433 2.3433 2.5526 2.5526 2.5750 2.5750 2.9191 2.9191 8.2713 8.2713 9.5478 9.5478 10.5085 10.5085 15.3560 15.3560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1422 ( 3429 PWs) bands (ev): -18.2280 -18.2280 -18.1573 -18.1573 -17.3084 -17.3084 -17.2063 -17.2063 -6.1215 -6.1215 -6.1017 -6.1017 -4.0428 -4.0428 -3.9163 -3.9163 -3.8592 -3.8592 -3.4721 -3.4721 -0.5718 -0.5718 -0.1047 -0.1047 -0.0517 -0.0517 0.0095 0.0095 0.4669 0.4669 1.1611 1.1611 1.2958 1.2958 1.3733 1.3733 2.3381 2.3381 2.3654 2.3654 2.4589 2.4589 2.9462 2.9462 8.2798 8.2798 9.5461 9.5461 10.6262 10.6262 15.4529 15.4529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2845 ( 3430 PWs) bands (ev): -18.2273 -18.2273 -18.1573 -18.1573 -17.2584 -17.2584 -17.2580 -17.2580 -6.1200 -6.1200 -6.0999 -6.0999 -4.0254 -4.0254 -3.9128 -3.9128 -3.8482 -3.8482 -3.4748 -3.4748 -0.5621 -0.5621 -0.2086 -0.2086 -0.1044 -0.1044 -0.0343 -0.0343 0.3019 0.3019 1.3149 1.3149 1.6122 1.6122 1.6306 1.6306 2.0866 2.0866 2.2877 2.2877 2.3510 2.3510 2.9558 2.9558 8.2874 8.2874 9.5450 9.5450 10.7466 10.7466 15.5955 15.5955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9709 ev ! total energy = -317.01354652 Ry Harris-Foulkes estimate = -317.01354652 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -120.60800096 Ry hartree contribution = 90.09834160 Ry xc contribution = -73.56195358 Ry ewald contribution = -212.94193358 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AlTlF4.save init_run : 0.86s CPU 0.95s WALL ( 1 calls) electrons : 19.85s CPU 20.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.61s CPU 0.66s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 16.34s CPU 16.84s WALL ( 9 calls) sum_band : 2.94s CPU 3.01s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.02s WALL ( 10 calls) newd : 0.56s CPU 0.57s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 570 calls) cegterg : 15.57s CPU 15.93s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.66s WALL ( 270 calls) addusdens : 0.40s CPU 0.40s WALL ( 9 calls) Called by *egterg: h_psi : 9.36s CPU 9.67s WALL ( 915 calls) s_psi : 0.67s CPU 0.68s WALL ( 915 calls) g_psi : 0.02s CPU 0.03s WALL ( 615 calls) cdiaghg : 4.28s CPU 4.36s WALL ( 885 calls) cegterg:over : 0.58s CPU 0.55s WALL ( 615 calls) cegterg:upda : 0.41s CPU 0.39s WALL ( 615 calls) cegterg:last : 0.18s CPU 0.19s WALL ( 270 calls) cdiaghg:chol : 0.28s CPU 0.26s WALL ( 885 calls) cdiaghg:inve : 0.14s CPU 0.15s WALL ( 885 calls) cdiaghg:para : 0.19s CPU 0.25s WALL ( 1770 calls) Called by h_psi: h_psi:vloc : 7.78s CPU 7.97s WALL ( 915 calls) h_psi:vnl : 1.54s CPU 1.67s WALL ( 915 calls) add_vuspsi : 0.75s CPU 0.79s WALL ( 915 calls) General routines calbec : 1.03s CPU 1.13s WALL ( 1185 calls) fft : 0.05s CPU 0.05s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 8.65s CPU 8.88s WALL ( 177792 calls) interpolate : 0.03s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 4.48s CPU 4.65s WALL ( 178162 calls) PWSCF : 23.91s CPU 26.07s WALL This run was terminated on: 19:23:26 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=