Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:52:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 61 16 3184 2132 308 Max 81 62 17 3187 2165 314 Sum 5781 4451 1223 229319 154607 22453 bravais-lattice index = 14 lattice parameter (alat) = 17.0731 a.u. unit-cell volume = 3438.3889 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 17.073141 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.521753 celldm(5)= -0.521753 celldm(6)= 0.043506 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.043506 0.999053 0.000000 ) a(3) = ( -0.521753 -0.499527 0.691554 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.043547 0.723009 ) b(2) = ( 0.000000 1.000948 0.723009 ) b(3) = ( 0.000000 0.000000 1.446019 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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) Sn 14.00 118.71000 Sn( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.4782470 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4995266 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5217530 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4995266 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3615046), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7230093), wk = 0.0277778 k( 4) = ( 0.0000000 0.3336492 0.2410031), wk = 0.0555556 k( 5) = ( 0.0000000 0.3336492 0.6025077), wk = 0.0555556 k( 6) = ( 0.0000000 0.3336492 -0.4820062), wk = 0.0555556 k( 7) = ( 0.0000000 0.3336492 -0.1205015), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0145158 0.2410031), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0145158 0.6025077), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0145158 -0.4820062), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0145158 -0.1205015), wk = 0.0555556 k( 12) = ( 0.3333333 0.3191335 0.4820062), wk = 0.0555556 k( 13) = ( 0.3333333 0.3191335 0.8435108), wk = 0.0555556 k( 14) = ( 0.3333333 0.3191335 -0.2410031), wk = 0.0555556 k( 15) = ( 0.3333333 0.3191335 0.1205015), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3481650 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3481650 0.3615046), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3481650 -0.7230093), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 229319 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 154607 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.69 Mb ( 548, 202) NL pseudopotentials 2.27 Mb ( 274, 544) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3185) G-vector shells 0.01 Mb ( 1518) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.76 Mb ( 548, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.35 Mb ( 544, 2, 202) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 167.98064, renormalised to 168.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 23.1 secs per-process dynamical memory: 99.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 5.3 total cpu time spent up to now is 133.1 secs total energy = -1428.97045945 Ry Harris-Foulkes estimate = -1429.18389063 Ry estimated scf accuracy < 0.29914430 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 5.5 total cpu time spent up to now is 211.5 secs total energy = -1428.42869636 Ry Harris-Foulkes estimate = -1429.42447082 Ry estimated scf accuracy < 29.40731343 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 3.0 total cpu time spent up to now is 270.7 secs total energy = -1428.69932440 Ry Harris-Foulkes estimate = -1429.43053689 Ry estimated scf accuracy < 35.12234202 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 3.9 total cpu time spent up to now is 333.0 secs total energy = -1429.09072008 Ry Harris-Foulkes estimate = -1429.11730859 Ry estimated scf accuracy < 0.08463819 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 3.3 total cpu time spent up to now is 390.1 secs total energy = -1429.04871618 Ry Harris-Foulkes estimate = -1429.15231962 Ry estimated scf accuracy < 5.14744562 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 3.0 total cpu time spent up to now is 441.8 secs total energy = -1429.10174715 Ry Harris-Foulkes estimate = -1429.10469386 Ry estimated scf accuracy < 0.02319362 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 3.0 total cpu time spent up to now is 499.0 secs total energy = -1429.07362435 Ry Harris-Foulkes estimate = -1429.13221315 Ry estimated scf accuracy < 2.98594731 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 3.0 total cpu time spent up to now is 555.4 secs total energy = -1429.10386684 Ry Harris-Foulkes estimate = -1429.10399660 Ry estimated scf accuracy < 0.00189601 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 3.9 total cpu time spent up to now is 610.2 secs total energy = -1429.10365155 Ry Harris-Foulkes estimate = -1429.10421777 Ry estimated scf accuracy < 0.02564377 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 2.0 total cpu time spent up to now is 659.1 secs total energy = -1429.10394829 Ry Harris-Foulkes estimate = -1429.10395929 Ry estimated scf accuracy < 0.00020695 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 704.1 secs total energy = -1429.10394595 Ry Harris-Foulkes estimate = -1429.10395797 Ry estimated scf accuracy < 0.00033489 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 751.1 secs total energy = -1429.10395108 Ry Harris-Foulkes estimate = -1429.10395609 Ry estimated scf accuracy < 0.00016485 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 795.5 secs total energy = -1429.10395262 Ry Harris-Foulkes estimate = -1429.10395442 Ry estimated scf accuracy < 0.00002126 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.3 total cpu time spent up to now is 840.0 secs total energy = -1429.10394361 Ry Harris-Foulkes estimate = -1429.10396381 Ry estimated scf accuracy < 0.00089765 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.9 total cpu time spent up to now is 885.5 secs total energy = -1429.10395017 Ry Harris-Foulkes estimate = -1429.10395768 Ry estimated scf accuracy < 0.00032061 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 928.0 secs total energy = -1429.10395362 Ry Harris-Foulkes estimate = -1429.10395410 Ry estimated scf accuracy < 0.00000901 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 971.2 secs total energy = -1429.10395140 Ry Harris-Foulkes estimate = -1429.10395655 Ry estimated scf accuracy < 0.00022772 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1014.1 secs total energy = -1429.10395395 Ry Harris-Foulkes estimate = -1429.10395404 Ry estimated scf accuracy < 0.00000346 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1053.9 secs total energy = -1429.10395384 Ry Harris-Foulkes estimate = -1429.10395413 Ry estimated scf accuracy < 0.00001018 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1097.3 secs total energy = -1429.10395247 Ry Harris-Foulkes estimate = -1429.10395555 Ry estimated scf accuracy < 0.00014510 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1139.7 secs total energy = -1429.10395401 Ry Harris-Foulkes estimate = -1429.10395404 Ry estimated scf accuracy < 0.00000073 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1178.0 secs total energy = -1429.10395401 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000075 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1217.4 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000021 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1259.9 secs total energy = -1429.10395396 Ry Harris-Foulkes estimate = -1429.10395409 Ry estimated scf accuracy < 0.00000609 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1302.7 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000034 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1342.0 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000024 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1382.7 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000016 Ry iteration # 28 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1426.4 secs total energy = -1429.10395401 Ry Harris-Foulkes estimate = -1429.10395404 Ry estimated scf accuracy < 0.00000100 Ry iteration # 29 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1467.2 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000021 Ry iteration # 30 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1509.1 secs total energy = -1429.10395400 Ry Harris-Foulkes estimate = -1429.10395405 Ry estimated scf accuracy < 0.00000276 Ry iteration # 31 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1551.6 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395402 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1590.5 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395402 Ry estimated scf accuracy < 0.00000003 Ry iteration # 33 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1631.5 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000021 Ry iteration # 34 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1673.4 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000015 Ry iteration # 35 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1712.9 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395402 Ry estimated scf accuracy < 0.00000002 Ry iteration # 36 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1753.1 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000006 Ry iteration # 37 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1794.6 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000010 Ry iteration # 38 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1835.4 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000012 Ry iteration # 39 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1876.3 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395402 Ry estimated scf accuracy < 0.00000003 Ry iteration # 40 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1916.3 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395402 Ry estimated scf accuracy < 0.00000004 Ry iteration # 41 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1956.8 secs total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395403 Ry estimated scf accuracy < 0.00000008 Ry iteration # 42 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1997.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19283 PWs) bands (ev): -14.4004 -14.4004 -14.4000 -14.4000 -14.3716 -14.3716 -14.3715 -14.3715 -13.3702 -13.3702 -13.3695 -13.3695 -13.3431 -13.3431 -13.3430 -13.3430 -13.3328 -13.3328 -13.3324 -13.3324 -4.5994 -4.5994 -4.5655 -4.5655 -4.5554 -4.5554 -4.4981 -4.4981 -4.4047 -4.4047 -4.3954 -4.3954 -4.3919 -4.3919 -4.3880 -4.3880 -4.3757 -4.3757 -4.3677 -4.3677 -4.3632 -4.3632 -4.3592 -4.3592 -4.3560 -4.3560 -4.3515 -4.3515 -4.3508 -4.3508 -4.3499 -4.3499 -4.1076 -4.1076 -3.3847 -3.3847 -3.3811 -3.3811 -3.2922 -3.2922 -2.4787 -2.4787 -2.4584 -2.4584 -2.3366 -2.3366 -2.2991 -2.2991 -2.2853 -2.2853 -2.2823 -2.2823 -2.2725 -2.2725 -2.2390 -2.2390 -2.2332 -2.2332 -2.2291 -2.2291 -2.1963 -2.1963 -2.1867 -2.1867 -2.1781 -2.1781 -2.1674 -2.1674 -2.1652 -2.1652 -2.1594 -2.1594 -2.1516 -2.1516 -2.1492 -2.1492 -2.1484 -2.1484 -2.1225 -2.1225 -2.1089 -2.1089 -1.9120 -1.9120 -1.9012 -1.9012 -1.8449 -1.8449 -1.7948 -1.7948 -1.6956 -1.6956 0.1763 0.1763 0.6531 0.6531 1.6352 1.6352 1.6855 1.6855 1.7062 1.7062 1.7821 1.7821 2.1458 2.1458 2.1476 2.1476 2.1975 2.1975 2.7580 2.7580 4.9277 4.9277 5.0834 5.0834 5.1100 5.1100 5.2731 5.2731 5.3575 5.3575 5.8254 5.8254 6.0999 6.0999 6.3203 6.3203 6.3310 6.3310 6.3564 6.3564 6.5892 6.5892 6.6419 6.6419 6.8164 6.8164 6.9411 6.9411 6.9620 6.9620 7.3741 7.3741 7.5933 7.5933 7.7465 7.7465 8.1179 8.1179 8.2435 8.2435 8.4196 8.4196 8.6688 8.6688 9.2006 9.2006 9.7880 9.7880 9.9355 9.9355 9.9445 9.9445 10.2604 10.2604 10.3164 10.3164 10.4246 10.4246 10.6966 10.6966 10.8829 10.8829 11.0142 11.0142 11.1938 11.1938 11.2339 11.2339 11.5919 11.5920 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3615 ( 19346 PWs) bands (ev): -14.4003 -14.4003 -14.4001 -14.4001 -14.3716 -14.3716 -14.3715 -14.3715 -13.3700 -13.3700 -13.3697 -13.3697 -13.3431 -13.3431 -13.3430 -13.3430 -13.3327 -13.3327 -13.3324 -13.3324 -4.5888 -4.5888 -4.5663 -4.5663 -4.5603 -4.5603 -4.5212 -4.5212 -4.4058 -4.4058 -4.3951 -4.3951 -4.3917 -4.3917 -4.3879 -4.3879 -4.3749 -4.3749 -4.3658 -4.3658 -4.3602 -4.3602 -4.3582 -4.3582 -4.3576 -4.3576 -4.3533 -4.3533 -4.3519 -4.3519 -4.3478 -4.3478 -3.9418 -3.9418 -3.4943 -3.4943 -3.4166 -3.4166 -3.2978 -3.2978 -2.5086 -2.5086 -2.4637 -2.4637 -2.3276 -2.3276 -2.3000 -2.3000 -2.2904 -2.2904 -2.2725 -2.2725 -2.2604 -2.2604 -2.2463 -2.2463 -2.2350 -2.2350 -2.2155 -2.2155 -2.2005 -2.2005 -2.1950 -2.1950 -2.1848 -2.1848 -2.1779 -2.1779 -2.1707 -2.1707 -2.1564 -2.1564 -2.1520 -2.1520 -2.1434 -2.1434 -2.1354 -2.1354 -2.1261 -2.1261 -2.1119 -2.1119 -1.9911 -1.9911 -1.9532 -1.9532 -1.9091 -1.9091 -1.8523 -1.8523 -1.6292 -1.6292 0.4151 0.4151 0.8095 0.8095 1.3420 1.3420 1.5056 1.5056 1.9496 1.9496 1.9841 1.9841 2.0798 2.0798 2.3595 2.3595 2.6878 2.6878 2.9682 2.9682 4.3653 4.3653 4.5844 4.5844 4.6243 4.6243 5.1407 5.1407 5.2431 5.2431 5.3941 5.3941 6.0021 6.0021 6.2578 6.2578 6.2861 6.2861 6.4410 6.4410 6.5515 6.5515 6.6481 6.6481 6.7707 6.7707 6.8885 6.8885 7.2359 7.2359 7.4435 7.4435 7.5289 7.5289 7.8531 7.8531 7.9836 7.9836 8.4347 8.4347 8.8850 8.8850 9.1591 9.1591 9.3010 9.3010 9.6603 9.6603 9.8819 9.8819 10.0975 10.0975 10.2100 10.2100 10.3749 10.3749 10.5699 10.5699 10.6471 10.6471 11.0148 11.0148 11.1046 11.1046 11.3208 11.3208 11.6020 11.6020 11.7581 11.7581 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 0.8531 0.8531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7230 ( 19318 PWs) bands (ev): -14.4003 -14.4003 -14.4002 -14.4002 -14.3716 -14.3716 -14.3715 -14.3715 -13.3699 -13.3699 -13.3698 -13.3698 -13.3431 -13.3431 -13.3430 -13.3430 -13.3327 -13.3327 -13.3325 -13.3325 -4.5697 -4.5697 -4.5685 -4.5685 -4.5585 -4.5585 -4.5536 -4.5536 -4.4043 -4.4043 -4.3961 -4.3961 -4.3931 -4.3931 -4.3887 -4.3887 -4.3690 -4.3690 -4.3665 -4.3665 -4.3628 -4.3628 -4.3570 -4.3570 -4.3550 -4.3550 -4.3549 -4.3549 -4.3537 -4.3537 -4.3476 -4.3476 -3.6174 -3.6174 -3.5671 -3.5671 -3.5037 -3.5037 -3.4465 -3.4465 -2.5465 -2.5465 -2.4684 -2.4684 -2.3015 -2.3015 -2.2969 -2.2969 -2.2879 -2.2879 -2.2741 -2.2741 -2.2630 -2.2630 -2.2612 -2.2612 -2.2263 -2.2263 -2.2181 -2.2181 -2.2040 -2.2040 -2.1856 -2.1856 -2.1849 -2.1849 -2.1736 -2.1736 -2.1669 -2.1669 -2.1594 -2.1594 -2.1565 -2.1565 -2.1369 -2.1369 -2.1337 -2.1337 -2.1297 -2.1297 -2.1114 -2.1114 -2.0770 -2.0770 -2.0354 -2.0354 -1.9771 -1.9771 -1.8872 -1.8872 -1.5778 -1.5778 0.6677 0.6677 1.1993 1.1993 1.2773 1.2773 1.4900 1.4900 1.7932 1.7932 2.3390 2.3390 2.4097 2.4097 2.4525 2.4525 2.6036 2.6036 2.7714 2.7714 3.8503 3.8503 4.1128 4.1128 4.4790 4.4790 5.0417 5.0417 5.6092 5.6092 5.8195 5.8195 5.8801 5.8801 6.0553 6.0553 6.1305 6.1305 6.1350 6.1350 6.4238 6.4238 6.4891 6.4891 6.6541 6.6541 6.7637 6.7637 6.8153 6.8153 7.2875 7.2875 7.3655 7.3655 8.0951 8.0951 8.1992 8.1992 8.6695 8.6695 9.2566 9.2566 9.5961 9.5961 9.6491 9.6491 9.7514 9.7514 9.9115 9.9115 10.0814 10.0814 10.4250 10.4250 10.6089 10.6089 10.7565 10.7565 11.0139 11.0139 11.1107 11.1107 11.3298 11.3298 11.3887 11.3887 11.6440 11.6441 11.7536 11.7536 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3336 0.2410 ( 19328 PWs) bands (ev): -14.4003 -14.4003 -14.4001 -14.4001 -14.3716 -14.3716 -14.3715 -14.3715 -13.3700 -13.3700 -13.3697 -13.3697 -13.3431 -13.3431 -13.3430 -13.3430 -13.3327 -13.3327 -13.3325 -13.3325 -4.5918 -4.5918 -4.5738 -4.5738 -4.5483 -4.5483 -4.5163 -4.5163 -4.4039 -4.4039 -4.3976 -4.3976 -4.3916 -4.3916 -4.3885 -4.3885 -4.3733 -4.3733 -4.3681 -4.3681 -4.3612 -4.3612 -4.3575 -4.3575 -4.3567 -4.3567 -4.3536 -4.3536 -4.3518 -4.3518 -4.3475 -4.3475 -3.9391 -3.9391 -3.5839 -3.5839 -3.3393 -3.3393 -3.2801 -3.2801 -2.4987 -2.4987 -2.4772 -2.4772 -2.3288 -2.3288 -2.3058 -2.3058 -2.2851 -2.2851 -2.2733 -2.2733 -2.2653 -2.2653 -2.2434 -2.2434 -2.2326 -2.2326 -2.2207 -2.2207 -2.2017 -2.2017 -2.1934 -2.1934 -2.1884 -2.1884 -2.1796 -2.1796 -2.1672 -2.1672 -2.1588 -2.1588 -2.1510 -2.1510 -2.1428 -2.1428 -2.1393 -2.1393 -2.1242 -2.1242 -2.1130 -2.1130 -2.0590 -2.0590 -1.9275 -1.9275 -1.8968 -1.8968 -1.7519 -1.7519 -1.6847 -1.6847 0.4178 0.4178 0.8764 0.8764 0.9588 0.9588 1.6818 1.6818 1.7657 1.7657 1.8808 1.8808 2.3409 2.3409 2.4845 2.4845 2.9139 2.9139 2.9509 2.9509 4.2648 4.2648 4.7299 4.7299 5.0119 5.0119 5.1823 5.1823 5.4239 5.4239 5.5190 5.5190 5.7482 5.7482 5.8915 5.8915 6.0010 6.0010 6.1595 6.1595 6.3721 6.3721 6.6213 6.6213 6.6981 6.6981 6.8605 6.8605 6.9655 6.9655 7.1560 7.1560 7.3529 7.3529 7.6863 7.6863 8.5639 8.5639 8.9263 8.9263 9.0955 9.0955 9.3359 9.3359 9.5848 9.5848 9.7755 9.7755 9.8381 9.8381 10.0433 10.0433 10.1119 10.1119 10.5176 10.5176 10.6641 10.6641 10.7887 10.7887 10.9978 10.9978 11.1087 11.1087 11.3775 11.3775 11.4409 11.4409 11.6952 11.6952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3336 0.6025 ( 19293 PWs) bands (ev): -14.4003 -14.4003 -14.4002 -14.4002 -14.3716 -14.3716 -14.3715 -14.3715 -13.3699 -13.3699 -13.3698 -13.3698 -13.3431 -13.3431 -13.3430 -13.3430 -13.3326 -13.3326 -13.3325 -13.3325 -4.5855 -4.5855 -4.5708 -4.5708 -4.5494 -4.5494 -4.5351 -4.5351 -4.4023 -4.4023 -4.3977 -4.3977 -4.3931 -4.3931 -4.3888 -4.3888 -4.3701 -4.3701 -4.3689 -4.3689 -4.3613 -4.3613 -4.3575 -4.3575 -4.3561 -4.3561 -4.3541 -4.3541 -4.3519 -4.3519 -4.3477 -4.3477 -3.7558 -3.7558 -3.6416 -3.6416 -3.4042 -3.4042 -3.3283 -3.3283 -2.5206 -2.5206 -2.4858 -2.4858 -2.3147 -2.3147 -2.3007 -2.3007 -2.2815 -2.2815 -2.2690 -2.2690 -2.2637 -2.2637 -2.2492 -2.2492 -2.2367 -2.2367 -2.2195 -2.2195 -2.2036 -2.2036 -2.1941 -2.1941 -2.1915 -2.1915 -2.1815 -2.1815 -2.1693 -2.1693 -2.1606 -2.1606 -2.1516 -2.1516 -2.1393 -2.1393 -2.1307 -2.1307 -2.1236 -2.1236 -2.1133 -2.1133 -2.1097 -2.1097 -1.9913 -1.9913 -1.9765 -1.9765 -1.7332 -1.7332 -1.6606 -1.6606 0.6665 0.6665 0.8557 0.8557 1.3049 1.3049 1.4569 1.4569 1.6861 1.6861 1.9664 1.9664 2.4004 2.4004 2.7325 2.7325 2.8434 2.8434 2.9325 2.9325 4.3149 4.3149 4.5185 4.5185 4.9447 4.9447 5.0099 5.0099 5.3061 5.3061 5.4212 5.4212 5.5246 5.5246 5.5990 5.5990 5.8933 5.8933 6.1030 6.1030 6.2357 6.2357 6.4337 6.4337 6.7195 6.7195 7.0082 7.0082 7.1726 7.1726 7.2960 7.2960 7.4316 7.4316 7.5469 7.5469 8.6873 8.6873 9.0348 9.0348 9.1920 9.1920 9.4778 9.4778 9.6693 9.6693 9.8573 9.8573 9.9969 9.9969 10.0963 10.0963 10.4878 10.4878 10.6010 10.6010 10.7816 10.7816 10.9388 10.9388 11.0221 11.0221 11.2448 11.2448 11.3489 11.3489 11.4307 11.4307 11.7210 11.7210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3336-0.4820 ( 19319 PWs) bands (ev): -14.4002 -14.4002 -14.4002 -14.4002 -14.3716 -14.3716 -14.3715 -14.3715 -13.3699 -13.3699 -13.3698 -13.3698 -13.3431 -13.3431 -13.3430 -13.3430 -13.3326 -13.3326 -13.3325 -13.3325 -4.5833 -4.5833 -4.5789 -4.5789 -4.5400 -4.5400 -4.5363 -4.5363 -4.4029 -4.4029 -4.3977 -4.3977 -4.3921 -4.3921 -4.3889 -4.3889 -4.3716 -4.3716 -4.3687 -4.3687 -4.3606 -4.3606 -4.3580 -4.3580 -4.3560 -4.3560 -4.3545 -4.3545 -4.3509 -4.3509 -4.3480 -4.3480 -3.7534 -3.7534 -3.7171 -3.7171 -3.3373 -3.3373 -3.3266 -3.3266 -2.5134 -2.5134 -2.4842 -2.4842 -2.3157 -2.3157 -2.3098 -2.3098 -2.2817 -2.2817 -2.2717 -2.2717 -2.2624 -2.2624 -2.2469 -2.2469 -2.2312 -2.2312 -2.2173 -2.2173 -2.2064 -2.2064 -2.1941 -2.1941 -2.1902 -2.1902 -2.1823 -2.1823 -2.1702 -2.1702 -2.1580 -2.1580 -2.1522 -2.1522 -2.1392 -2.1392 -2.1341 -2.1341 -2.1248 -2.1248 -2.1148 -2.1148 -2.1050 -2.1050 -1.9617 -1.9617 -1.9430 -1.9430 -1.7373 -1.7373 -1.6725 -1.6725 0.5907 0.5907 0.7653 0.7653 1.4019 1.4019 1.4908 1.4908 1.5664 1.5664 1.9033 1.9033 2.5855 2.5855 2.6785 2.6785 2.7565 2.7565 2.9578 2.9578 4.5130 4.5130 4.5503 4.5503 4.8804 4.8804 5.1024 5.1024 5.2280 5.2280 5.2629 5.2629 5.5595 5.5595 5.7051 5.7051 5.8091 5.8091 6.1575 6.1575 6.3098 6.3098 6.5558 6.5558 6.8993 6.8993 6.9604 6.9604 7.1482 7.1482 7.2345 7.2345 7.3636 7.3636 7.4435 7.4435 8.7687 8.7687 8.9223 8.9223 9.2311 9.2311 9.4858 9.4858 9.6267 9.6267 9.8028 9.8028 10.0131 10.0131 10.2148 10.2148 10.3100 10.3100 10.5764 10.5764 10.6853 10.6853 10.9111 10.9111 11.0196 11.0196 11.1482 11.1482 11.3803 11.3803 11.5234 11.5234 11.6196 11.6196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3336-0.1205 ( 19317 PWs) bands (ev): -14.4004 -14.4004 -14.4001 -14.4001 -14.3716 -14.3716 -14.3715 -14.3715 -13.3701 -13.3701 -13.3696 -13.3696 -13.3431 -13.3431 -13.3430 -13.3430 -13.3327 -13.3327 -13.3324 -13.3324 -4.5952 -4.5952 -4.5681 -4.5681 -4.5542 -4.5542 -4.5087 -4.5087 -4.4040 -4.4040 -4.3976 -4.3976 -4.3922 -4.3922 -4.3884 -4.3884 -4.3734 -4.3734 -4.3675 -4.3675 -4.3623 -4.3623 -4.3578 -4.3578 -4.3557 -4.3557 -4.3537 -4.3537 -4.3523 -4.3523 -4.3474 -4.3474 -3.9918 -3.9918 -3.5074 -3.5074 -3.3689 -3.3689 -3.2756 -3.2756 -2.4957 -2.4957 -2.4730 -2.4730 -2.3314 -2.3314 -2.3021 -2.3021 -2.2866 -2.2866 -2.2722 -2.2722 -2.2675 -2.2675 -2.2476 -2.2476 -2.2322 -2.2322 -2.2227 -2.2227 -2.2010 -2.2010 -2.1928 -2.1928 -2.1865 -2.1865 -2.1782 -2.1782 -2.1644 -2.1644 -2.1586 -2.1586 -2.1532 -2.1532 -2.1440 -2.1440 -2.1375 -2.1375 -2.1263 -2.1263 -2.1114 -2.1114 -2.0201 -2.0201 -1.9388 -1.9388 -1.8902 -1.8902 -1.7784 -1.7784 -1.6720 -1.6720 0.4145 0.4145 0.7642 0.7642 1.0467 1.0467 1.7263 1.7263 1.7503 1.7503 1.9355 1.9355 2.1590 2.1590 2.4473 2.4473 2.8571 2.8571 2.9510 2.9510 4.3544 4.3544 4.7080 4.7080 4.9893 4.9893 5.2270 5.2270 5.5452 5.5452 5.6251 5.6251 5.8298 5.8298 5.9103 5.9103 6.0552 6.0552 6.1870 6.1870 6.3215 6.3215 6.6322 6.6322 6.6904 6.6904 6.8392 6.8392 7.0319 7.0319 7.2483 7.2483 7.4270 7.4270 7.7446 7.7446 8.3030 8.3030 8.8183 8.8183 8.9909 8.9909 9.2168 9.2168 9.4120 9.4120 9.5653 9.5653 9.8982 9.8982 10.1158 10.1158 10.2617 10.2617 10.3905 10.3905 10.6010 10.6010 10.7657 10.7657 11.0582 11.0582 11.1918 11.1918 11.4006 11.4006 11.5055 11.5055 11.6553 11.6553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0145 0.2410 ( 19328 PWs) bands (ev): -14.4003 -14.4003 -14.4001 -14.4001 -14.3716 -14.3716 -14.3715 -14.3715 -13.3700 -13.3700 -13.3697 -13.3697 -13.3431 -13.3431 -13.3430 -13.3430 -13.3327 -13.3327 -13.3325 -13.3325 -4.5918 -4.5918 -4.5738 -4.5738 -4.5483 -4.5483 -4.5163 -4.5163 -4.4039 -4.4039 -4.3976 -4.3976 -4.3916 -4.3916 -4.3885 -4.3885 -4.3733 -4.3733 -4.3681 -4.3681 -4.3612 -4.3612 -4.3575 -4.3575 -4.3567 -4.3567 -4.3536 -4.3536 -4.3518 -4.3518 -4.3475 -4.3475 -3.9391 -3.9391 -3.5839 -3.5839 -3.3393 -3.3393 -3.2801 -3.2801 -2.4987 -2.4987 -2.4772 -2.4772 -2.3288 -2.3288 -2.3058 -2.3058 -2.2851 -2.2851 -2.2733 -2.2733 -2.2653 -2.2653 -2.2434 -2.2434 -2.2326 -2.2326 -2.2207 -2.2207 -2.2017 -2.2017 -2.1934 -2.1934 -2.1884 -2.1884 -2.1796 -2.1796 -2.1672 -2.1672 -2.1588 -2.1588 -2.1510 -2.1510 -2.1428 -2.1428 -2.1393 -2.1393 -2.1242 -2.1242 -2.1130 -2.1130 -2.0590 -2.0590 -1.9275 -1.9275 -1.8968 -1.8968 -1.7519 -1.7519 -1.6847 -1.6847 0.4178 0.4178 0.8764 0.8764 0.9588 0.9588 1.6818 1.6818 1.7657 1.7657 1.8808 1.8808 2.3409 2.3409 2.4845 2.4845 2.9139 2.9139 2.9509 2.9509 4.2648 4.2648 4.7299 4.7299 5.0119 5.0119 5.1823 5.1823 5.4239 5.4239 5.5190 5.5190 5.7482 5.7482 5.8915 5.8915 6.0010 6.0010 6.1595 6.1595 6.3721 6.3721 6.6213 6.6213 6.6981 6.6981 6.8605 6.8605 6.9655 6.9655 7.1560 7.1560 7.3529 7.3529 7.6863 7.6863 8.5639 8.5639 8.9263 8.9263 9.0955 9.0955 9.3359 9.3359 9.5848 9.5848 9.7755 9.7755 9.8381 9.8381 10.0433 10.0433 10.1119 10.1119 10.5176 10.5176 10.6641 10.6641 10.7887 10.7887 10.9978 10.9978 11.1087 11.1087 11.3775 11.3775 11.4409 11.4409 11.6952 11.6952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0145 0.6025 ( 19293 PWs) bands (ev): -14.4003 -14.4003 -14.4002 -14.4002 -14.3716 -14.3716 -14.3715 -14.3715 -13.3699 -13.3699 -13.3698 -13.3698 -13.3431 -13.3431 -13.3430 -13.3430 -13.3326 -13.3326 -13.3325 -13.3325 -4.5855 -4.5855 -4.5708 -4.5708 -4.5494 -4.5494 -4.5351 -4.5351 -4.4023 -4.4023 -4.3977 -4.3977 -4.3931 -4.3931 -4.3888 -4.3888 -4.3701 -4.3701 -4.3689 -4.3689 -4.3613 -4.3613 -4.3575 -4.3575 -4.3561 -4.3561 -4.3541 -4.3541 -4.3519 -4.3519 -4.3477 -4.3477 -3.7558 -3.7558 -3.6416 -3.6416 -3.4042 -3.4042 -3.3283 -3.3283 -2.5206 -2.5206 -2.4858 -2.4858 -2.3147 -2.3147 -2.3007 -2.3007 -2.2815 -2.2815 -2.2690 -2.2690 -2.2637 -2.2637 -2.2492 -2.2492 -2.2367 -2.2367 -2.2195 -2.2195 -2.2036 -2.2036 -2.1941 -2.1941 -2.1915 -2.1915 -2.1815 -2.1815 -2.1693 -2.1693 -2.1606 -2.1606 -2.1516 -2.1516 -2.1393 -2.1393 -2.1307 -2.1307 -2.1236 -2.1236 -2.1133 -2.1133 -2.1097 -2.1097 -1.9913 -1.9913 -1.9765 -1.9765 -1.7332 -1.7332 -1.6606 -1.6606 0.6665 0.6665 0.8557 0.8557 1.3049 1.3049 1.4569 1.4569 1.6861 1.6861 1.9664 1.9664 2.4004 2.4004 2.7325 2.7325 2.8434 2.8434 2.9325 2.9325 4.3149 4.3149 4.5185 4.5185 4.9447 4.9447 5.0099 5.0099 5.3061 5.3061 5.4212 5.4212 5.5246 5.5246 5.5990 5.5990 5.8933 5.8933 6.1030 6.1030 6.2357 6.2357 6.4337 6.4337 6.7195 6.7195 7.0082 7.0082 7.1726 7.1726 7.2960 7.2960 7.4316 7.4316 7.5469 7.5469 8.6873 8.6873 9.0348 9.0348 9.1920 9.1920 9.4778 9.4778 9.6693 9.6693 9.8573 9.8573 9.9969 9.9969 10.0963 10.0963 10.4878 10.4878 10.6010 10.6010 10.7816 10.7816 10.9388 10.9388 11.0221 11.0221 11.2448 11.2448 11.3489 11.3489 11.4307 11.4307 11.7210 11.7210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0145-0.4820 ( 19319 PWs) bands (ev): -14.4002 -14.4002 -14.4002 -14.4002 -14.3716 -14.3716 -14.3715 -14.3715 -13.3699 -13.3699 -13.3698 -13.3698 -13.3431 -13.3431 -13.3430 -13.3430 -13.3326 -13.3326 -13.3325 -13.3325 -4.5833 -4.5833 -4.5789 -4.5789 -4.5400 -4.5400 -4.5363 -4.5363 -4.4029 -4.4029 -4.3977 -4.3977 -4.3921 -4.3921 -4.3889 -4.3889 -4.3716 -4.3716 -4.3687 -4.3687 -4.3606 -4.3606 -4.3580 -4.3580 -4.3560 -4.3560 -4.3545 -4.3545 -4.3509 -4.3509 -4.3480 -4.3480 -3.7534 -3.7534 -3.7171 -3.7171 -3.3373 -3.3373 -3.3266 -3.3266 -2.5134 -2.5134 -2.4842 -2.4842 -2.3157 -2.3157 -2.3098 -2.3098 -2.2817 -2.2817 -2.2717 -2.2717 -2.2624 -2.2624 -2.2469 -2.2469 -2.2312 -2.2312 -2.2173 -2.2173 -2.2064 -2.2064 -2.1941 -2.1941 -2.1902 -2.1902 -2.1823 -2.1823 -2.1702 -2.1702 -2.1580 -2.1580 -2.1522 -2.1522 -2.1392 -2.1392 -2.1341 -2.1341 -2.1248 -2.1248 -2.1148 -2.1148 -2.1050 -2.1050 -1.9617 -1.9617 -1.9430 -1.9430 -1.7373 -1.7373 -1.6725 -1.6725 0.5907 0.5907 0.7653 0.7653 1.4019 1.4019 1.4908 1.4908 1.5664 1.5664 1.9033 1.9033 2.5855 2.5855 2.6785 2.6785 2.7565 2.7565 2.9578 2.9578 4.5130 4.5130 4.5503 4.5503 4.8804 4.8804 5.1024 5.1024 5.2280 5.2280 5.2629 5.2629 5.5595 5.5595 5.7051 5.7051 5.8091 5.8091 6.1575 6.1575 6.3098 6.3098 6.5558 6.5558 6.8993 6.8993 6.9604 6.9604 7.1482 7.1482 7.2345 7.2345 7.3636 7.3636 7.4435 7.4435 8.7687 8.7687 8.9223 8.9223 9.2311 9.2311 9.4858 9.4858 9.6267 9.6267 9.8028 9.8028 10.0131 10.0131 10.2148 10.2148 10.3100 10.3100 10.5764 10.5764 10.6853 10.6853 10.9111 10.9111 11.0196 11.0196 11.1482 11.1482 11.3803 11.3803 11.5234 11.5234 11.6196 11.6196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0145-0.1205 ( 19317 PWs) bands (ev): -14.4004 -14.4004 -14.4001 -14.4001 -14.3716 -14.3716 -14.3715 -14.3715 -13.3701 -13.3701 -13.3696 -13.3696 -13.3431 -13.3431 -13.3430 -13.3430 -13.3327 -13.3327 -13.3324 -13.3324 -4.5952 -4.5952 -4.5681 -4.5681 -4.5542 -4.5542 -4.5087 -4.5087 -4.4040 -4.4040 -4.3976 -4.3976 -4.3922 -4.3922 -4.3884 -4.3884 -4.3734 -4.3734 -4.3675 -4.3675 -4.3623 -4.3623 -4.3578 -4.3578 -4.3557 -4.3557 -4.3537 -4.3537 -4.3523 -4.3523 -4.3474 -4.3474 -3.9918 -3.9918 -3.5074 -3.5074 -3.3689 -3.3689 -3.2756 -3.2756 -2.4957 -2.4957 -2.4730 -2.4730 -2.3314 -2.3314 -2.3021 -2.3021 -2.2866 -2.2866 -2.2722 -2.2722 -2.2675 -2.2675 -2.2476 -2.2476 -2.2322 -2.2322 -2.2227 -2.2227 -2.2010 -2.2010 -2.1928 -2.1928 -2.1865 -2.1865 -2.1782 -2.1782 -2.1644 -2.1644 -2.1586 -2.1586 -2.1532 -2.1532 -2.1440 -2.1440 -2.1375 -2.1375 -2.1263 -2.1263 -2.1114 -2.1114 -2.0201 -2.0201 -1.9388 -1.9388 -1.8902 -1.8902 -1.7784 -1.7784 -1.6720 -1.6720 0.4145 0.4145 0.7642 0.7642 1.0467 1.0467 1.7263 1.7263 1.7503 1.7503 1.9355 1.9355 2.1590 2.1590 2.4473 2.4473 2.8571 2.8571 2.9510 2.9510 4.3544 4.3544 4.7080 4.7080 4.9893 4.9893 5.2270 5.2270 5.5452 5.5452 5.6251 5.6251 5.8298 5.8298 5.9103 5.9103 6.0552 6.0552 6.1870 6.1870 6.3215 6.3215 6.6322 6.6322 6.6904 6.6904 6.8392 6.8392 7.0319 7.0319 7.2483 7.2483 7.4270 7.4270 7.7446 7.7446 8.3030 8.3030 8.8183 8.8183 8.9909 8.9909 9.2168 9.2168 9.4120 9.4120 9.5653 9.5653 9.8982 9.8982 10.1158 10.1158 10.2617 10.2617 10.3905 10.3905 10.6010 10.6010 10.7657 10.7657 11.0582 11.0582 11.1918 11.1918 11.4006 11.4006 11.5055 11.5055 11.6553 11.6553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3191 0.4820 ( 19303 PWs) bands (ev): -14.4003 -14.4003 -14.4002 -14.4002 -14.3716 -14.3716 -14.3715 -14.3715 -13.3699 -13.3699 -13.3698 -13.3698 -13.3431 -13.3431 -13.3430 -13.3430 -13.3326 -13.3326 -13.3326 -13.3326 -4.5864 -4.5864 -4.5638 -4.5638 -4.5575 -4.5575 -4.5340 -4.5340 -4.4027 -4.4027 -4.3970 -4.3970 -4.3927 -4.3927 -4.3899 -4.3899 -4.3696 -4.3696 -4.3688 -4.3688 -4.3613 -4.3613 -4.3590 -4.3590 -4.3555 -4.3555 -4.3541 -4.3541 -4.3507 -4.3507 -4.3483 -4.3483 -3.7693 -3.7693 -3.5635 -3.5635 -3.4673 -3.4673 -3.3278 -3.3278 -2.5235 -2.5235 -2.4863 -2.4863 -2.3147 -2.3147 -2.2934 -2.2934 -2.2829 -2.2829 -2.2701 -2.2701 -2.2646 -2.2646 -2.2467 -2.2467 -2.2423 -2.2423 -2.2201 -2.2201 -2.2004 -2.2004 -2.1958 -2.1958 -2.1917 -2.1917 -2.1813 -2.1813 -2.1679 -2.1679 -2.1620 -2.1620 -2.1507 -2.1507 -2.1395 -2.1395 -2.1314 -2.1314 -2.1217 -2.1217 -2.1156 -2.1156 -2.1048 -2.1048 -2.0129 -2.0129 -1.9845 -1.9845 -1.7296 -1.7296 -1.6575 -1.6575 0.6911 0.6911 0.9327 0.9327 1.2121 1.2121 1.4483 1.4483 1.7736 1.7736 2.0300 2.0300 2.2544 2.2544 2.7734 2.7734 2.8320 2.8320 2.9626 2.9626 4.2228 4.2228 4.4947 4.4947 4.8552 4.8552 5.0965 5.0965 5.3046 5.3046 5.4272 5.4272 5.5866 5.5866 5.6768 5.6768 5.9200 5.9200 6.0678 6.0678 6.2507 6.2507 6.3928 6.3928 6.5773 6.5773 6.9369 6.9369 7.1635 7.1635 7.3399 7.3399 7.4640 7.4640 7.5999 7.5999 8.6461 8.6461 9.1408 9.1408 9.3127 9.3127 9.4838 9.4838 9.6251 9.6251 9.7564 9.7564 9.8966 9.8966 10.1093 10.1093 10.5194 10.5194 10.6453 10.6453 10.7511 10.7511 10.9934 10.9934 11.0693 11.0693 11.2335 11.2335 11.3945 11.3945 11.4875 11.4875 11.6799 11.6799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3191 0.8435 ( 19278 PWs) bands (ev): -14.4003 -14.4003 -14.4002 -14.4002 -14.3716 -14.3716 -14.3715 -14.3715 -13.3699 -13.3699 -13.3698 -13.3698 -13.3431 -13.3431 -13.3430 -13.3430 -13.3326 -13.3326 -13.3326 -13.3326 -4.5770 -4.5770 -4.5648 -4.5648 -4.5576 -4.5576 -4.5488 -4.5488 -4.4029 -4.4029 -4.3969 -4.3969 -4.3924 -4.3924 -4.3902 -4.3902 -4.3692 -4.3692 -4.3678 -4.3678 -4.3612 -4.3612 -4.3587 -4.3587 -4.3558 -4.3558 -4.3542 -4.3542 -4.3504 -4.3504 -4.3488 -4.3488 -3.6554 -3.6554 -3.5932 -3.5932 -3.4849 -3.4849 -3.3997 -3.3997 -2.5274 -2.5274 -2.4888 -2.4888 -2.3036 -2.3036 -2.2921 -2.2921 -2.2837 -2.2837 -2.2695 -2.2695 -2.2657 -2.2657 -2.2485 -2.2485 -2.2405 -2.2405 -2.2261 -2.2261 -2.1996 -2.1996 -2.1956 -2.1956 -2.1902 -2.1902 -2.1796 -2.1796 -2.1654 -2.1654 -2.1617 -2.1617 -2.1481 -2.1481 -2.1366 -2.1366 -2.1302 -2.1302 -2.1235 -2.1235 -2.1125 -2.1125 -2.1073 -2.1073 -2.0321 -2.0321 -2.0126 -2.0126 -1.7499 -1.7499 -1.6338 -1.6338 0.7435 0.7435 1.0051 1.0051 1.3613 1.3613 1.4090 1.4090 1.8053 1.8053 2.1854 2.1854 2.2169 2.2169 2.5525 2.5525 2.7956 2.7956 2.8503 2.8503 4.0620 4.0620 4.1066 4.1066 4.8741 4.8741 5.1722 5.1722 5.5624 5.5624 5.6429 5.6429 5.7257 5.7257 5.8511 5.8511 5.9477 5.9477 6.0629 6.0629 6.1623 6.1623 6.4064 6.4064 6.5373 6.5373 6.7982 6.7982 7.1183 7.1183 7.2065 7.2065 7.4539 7.4539 7.7014 7.7014 8.6855 8.6855 8.8850 8.8850 9.4829 9.4829 9.5892 9.5892 9.7196 9.7196 9.9392 9.9392 10.0696 10.0696 10.2052 10.2052 10.4282 10.4282 10.5776 10.5776 10.7388 10.7388 10.8674 10.8674 10.9558 10.9558 11.1608 11.1608 11.2690 11.2690 11.3857 11.3857 11.5833 11.5833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3191-0.2410 ( 19315 PWs) bands (ev): -14.4004 -14.4004 -14.4001 -14.4001 -14.3716 -14.3716 -14.3715 -14.3715 -13.3701 -13.3701 -13.3696 -13.3696 -13.3431 -13.3431 -13.3430 -13.3430 -13.3326 -13.3326 -13.3325 -13.3325 -4.5997 -4.5997 -4.5613 -4.5613 -4.5578 -4.5578 -4.4993 -4.4993 -4.4021 -4.4021 -4.3975 -4.3975 -4.3934 -4.3934 -4.3909 -4.3909 -4.3725 -4.3725 -4.3682 -4.3682 -4.3625 -4.3625 -4.3584 -4.3584 -4.3564 -4.3564 -4.3547 -4.3547 -4.3510 -4.3510 -4.3465 -4.3465 -3.9645 -3.9645 -3.4665 -3.4665 -3.4164 -3.4164 -3.2645 -3.2645 -2.5149 -2.5149 -2.4765 -2.4765 -2.3254 -2.3254 -2.2982 -2.2982 -2.2833 -2.2833 -2.2772 -2.2772 -2.2707 -2.2707 -2.2565 -2.2565 -2.2383 -2.2383 -2.2129 -2.2129 -2.2016 -2.2016 -2.1959 -2.1959 -2.1925 -2.1925 -2.1858 -2.1858 -2.1718 -2.1718 -2.1665 -2.1665 -2.1461 -2.1461 -2.1416 -2.1416 -2.1339 -2.1339 -2.1210 -2.1210 -2.1126 -2.1126 -2.0519 -2.0519 -1.9886 -1.9886 -1.9290 -1.9290 -1.7540 -1.7540 -1.6921 -1.6921 0.6202 0.6202 0.7526 0.7526 0.9880 0.9880 1.5056 1.5056 1.7064 1.7064 1.8377 1.8377 2.4690 2.4690 2.8004 2.8004 2.9171 2.9171 3.3696 3.3696 4.5849 4.5849 4.6604 4.6604 4.7383 4.7383 5.0150 5.0150 5.2817 5.2817 5.3564 5.3564 5.5675 5.5675 5.6813 5.6813 5.8773 5.8773 6.0477 6.0477 6.2273 6.2273 6.4587 6.4587 6.5045 6.5045 6.9134 6.9134 7.1486 7.1486 7.2025 7.2025 7.4793 7.4793 7.6918 7.6918 8.2883 8.2883 8.7542 8.7542 9.2519 9.2519 9.3677 9.3677 9.5896 9.5896 9.7561 9.7561 9.9965 9.9965 10.1185 10.1185 10.4313 10.4313 10.5632 10.5632 10.8230 10.8230 10.9352 10.9352 11.0945 11.0945 11.3425 11.3425 11.5214 11.5214 11.7285 11.7285 11.9559 11.9560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3191 0.1205 ( 19317 PWs) bands (ev): -14.4004 -14.4004 -14.4001 -14.4001 -14.3716 -14.3716 -14.3715 -14.3715 -13.3702 -13.3702 -13.3695 -13.3695 -13.3431 -13.3431 -13.3430 -13.3430 -13.3327 -13.3327 -13.3325 -13.3325 -4.6032 -4.6032 -4.5603 -4.5603 -4.5580 -4.5580 -4.4848 -4.4848 -4.4017 -4.4017 -4.3977 -4.3977 -4.3939 -4.3939 -4.3926 -4.3926 -4.3736 -4.3736 -4.3672 -4.3672 -4.3628 -4.3628 -4.3604 -4.3604 -4.3561 -4.3561 -4.3542 -4.3542 -4.3507 -4.3507 -4.3463 -4.3463 -4.0219 -4.0219 -3.4218 -3.4218 -3.3927 -3.3927 -3.2691 -3.2691 -2.5126 -2.5126 -2.4718 -2.4718 -2.3249 -2.3249 -2.3002 -2.3002 -2.2852 -2.2852 -2.2828 -2.2828 -2.2692 -2.2692 -2.2601 -2.2601 -2.2348 -2.2348 -2.2193 -2.2193 -2.2019 -2.2019 -2.1962 -2.1962 -2.1920 -2.1920 -2.1874 -2.1874 -2.1735 -2.1735 -2.1661 -2.1661 -2.1442 -2.1442 -2.1402 -2.1402 -2.1275 -2.1275 -2.1216 -2.1216 -2.1147 -2.1147 -2.0160 -2.0160 -1.9935 -1.9935 -1.8780 -1.8780 -1.8066 -1.8066 -1.7158 -1.7158 0.5746 0.5746 0.6930 0.6930 1.0704 1.0704 1.5234 1.5234 1.6220 1.6220 1.7425 1.7425 2.6011 2.6011 2.7864 2.7864 2.8827 2.8827 3.4384 3.4384 4.6716 4.6716 4.7345 4.7345 4.7827 4.7827 4.9922 4.9922 5.1881 5.1881 5.2990 5.2990 5.4482 5.4482 5.7995 5.7995 5.8969 5.8969 6.2166 6.2166 6.3220 6.3220 6.4493 6.4493 6.4918 6.4918 6.9181 6.9181 7.1745 7.1745 7.2838 7.2838 7.4897 7.4897 7.5584 7.5584 8.1324 8.1324 8.4692 8.4692 9.0856 9.0856 9.2255 9.2255 9.7143 9.7143 9.8417 9.8417 10.0445 10.0445 10.1093 10.1093 10.2230 10.2230 10.4703 10.4703 10.6741 10.6741 10.9636 10.9636 11.1957 11.1957 11.5391 11.5391 11.6466 11.6466 11.8257 11.8257 11.9804 11.9804 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3482-0.0000 ( 19328 PWs) bands (ev): -14.4003 -14.4003 -14.4002 -14.4002 -14.3716 -14.3716 -14.3715 -14.3715 -13.3699 -13.3699 -13.3697 -13.3697 -13.3431 -13.3431 -13.3430 -13.3430 -13.3327 -13.3327 -13.3325 -13.3325 -4.5819 -4.5819 -4.5657 -4.5657 -4.5634 -4.5634 -4.5328 -4.5328 -4.4059 -4.4059 -4.3940 -4.3940 -4.3912 -4.3912 -4.3900 -4.3900 -4.3732 -4.3732 -4.3659 -4.3659 -4.3612 -4.3612 -4.3589 -4.3589 -4.3558 -4.3558 -4.3536 -4.3536 -4.3514 -4.3514 -4.3481 -4.3481 -3.8283 -3.8283 -3.5355 -3.5355 -3.4289 -3.4289 -3.3497 -3.3497 -2.5265 -2.5265 -2.4658 -2.4658 -2.3162 -2.3162 -2.3004 -2.3004 -2.2907 -2.2907 -2.2702 -2.2702 -2.2611 -2.2611 -2.2537 -2.2537 -2.2335 -2.2335 -2.2101 -2.2101 -2.2024 -2.2024 -2.1957 -2.1957 -2.1828 -2.1828 -2.1774 -2.1774 -2.1715 -2.1715 -2.1590 -2.1590 -2.1523 -2.1523 -2.1416 -2.1416 -2.1294 -2.1294 -2.1279 -2.1279 -2.1151 -2.1151 -2.0339 -2.0339 -1.9790 -1.9790 -1.9530 -1.9530 -1.8693 -1.8693 -1.6061 -1.6061 0.5390 0.5390 0.9365 0.9365 1.3794 1.3794 1.4735 1.4735 1.8678 1.8678 2.1378 2.1378 2.1464 2.1464 2.4743 2.4743 2.6129 2.6129 3.0057 3.0057 4.1008 4.1008 4.6307 4.6307 4.6882 4.6882 4.8320 4.8320 4.9395 4.9395 5.4775 5.4775 5.9859 5.9859 6.0990 6.0990 6.3243 6.3243 6.4639 6.4639 6.5464 6.5464 6.6424 6.6424 6.7953 6.7953 6.9120 6.9120 6.9677 6.9677 7.3198 7.3198 7.5192 7.5192 8.0005 8.0005 8.0616 8.0616 8.5624 8.5624 9.0900 9.0900 9.1264 9.1264 9.4176 9.4176 9.6948 9.6948 9.9460 9.9460 10.0711 10.0711 10.2883 10.2883 10.4828 10.4828 10.6590 10.6590 10.9243 10.9243 11.0234 11.0234 11.2204 11.2204 11.3938 11.3938 11.6797 11.6797 11.7634 11.7634 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 0.6274 0.6274 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3482 0.3615 ( 19323 PWs) bands (ev): -14.4003 -14.4003 -14.4002 -14.4002 -14.3716 -14.3716 -14.3715 -14.3715 -13.3699 -13.3699 -13.3698 -13.3698 -13.3431 -13.3431 -13.3430 -13.3430 -13.3326 -13.3326 -13.3325 -13.3325 -4.5921 -4.5921 -4.5738 -4.5738 -4.5428 -4.5428 -4.5235 -4.5235 -4.4050 -4.4050 -4.3936 -4.3936 -4.3918 -4.3918 -4.3901 -4.3901 -4.3743 -4.3743 -4.3681 -4.3681 -4.3623 -4.3623 -4.3578 -4.3578 -4.3556 -4.3556 -4.3537 -4.3537 -4.3512 -4.3512 -4.3474 -4.3474 -3.7940 -3.7940 -3.7039 -3.7039 -3.3412 -3.3412 -3.2831 -3.2831 -2.5269 -2.5269 -2.4701 -2.4701 -2.3186 -2.3186 -2.3055 -2.3055 -2.2879 -2.2879 -2.2729 -2.2729 -2.2678 -2.2678 -2.2490 -2.2490 -2.2248 -2.2248 -2.2092 -2.2092 -2.2061 -2.2061 -2.1975 -2.1975 -2.1874 -2.1874 -2.1845 -2.1845 -2.1720 -2.1720 -2.1624 -2.1624 -2.1488 -2.1488 -2.1383 -2.1383 -2.1314 -2.1314 -2.1261 -2.1261 -2.1181 -2.1181 -2.1088 -2.1088 -1.9949 -1.9949 -1.9084 -1.9084 -1.7581 -1.7581 -1.6650 -1.6650 0.5668 0.5668 0.7409 0.7409 1.3581 1.3581 1.3641 1.3641 1.5557 1.5557 2.1967 2.1967 2.3332 2.3332 2.6494 2.6494 3.0820 3.0820 3.1424 3.1424 4.5188 4.5188 4.6129 4.6129 4.8664 4.8664 5.0303 5.0303 5.1966 5.1966 5.2891 5.2891 5.4633 5.4633 5.5592 5.5592 5.7500 5.7500 6.0316 6.0316 6.2496 6.2496 6.4165 6.4165 6.5323 6.5323 7.0446 7.0446 7.2599 7.2599 7.3609 7.3609 7.4769 7.4769 7.6808 7.6808 8.5776 8.5776 8.8628 8.8628 9.3407 9.3407 9.5622 9.5622 9.6340 9.6340 9.7818 9.7818 9.9641 9.9641 10.1225 10.1225 10.3784 10.3784 10.5385 10.5385 10.7208 10.7208 10.7978 10.7978 11.0509 11.0509 11.2053 11.2053 11.4825 11.4825 11.6074 11.6074 11.8483 11.8483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3482-0.7230 ( 19308 PWs) bands (ev): -14.4004 -14.4004 -14.4001 -14.4001 -14.3716 -14.3716 -14.3715 -14.3715 -13.3701 -13.3701 -13.3696 -13.3696 -13.3431 -13.3431 -13.3430 -13.3430 -13.3326 -13.3326 -13.3326 -13.3326 -4.6013 -4.6013 -4.5615 -4.5615 -4.5560 -4.5560 -4.4965 -4.4965 -4.4030 -4.4030 -4.3967 -4.3967 -4.3921 -4.3921 -4.3901 -4.3901 -4.3753 -4.3753 -4.3684 -4.3684 -4.3625 -4.3625 -4.3591 -4.3591 -4.3548 -4.3548 -4.3542 -4.3542 -4.3529 -4.3529 -4.3456 -4.3456 -3.9397 -3.9397 -3.4758 -3.4758 -3.4180 -3.4180 -3.2605 -3.2605 -2.5284 -2.5284 -2.4753 -2.4753 -2.3206 -2.3206 -2.2957 -2.2957 -2.2902 -2.2902 -2.2803 -2.2803 -2.2703 -2.2703 -2.2506 -2.2506 -2.2432 -2.2432 -2.2096 -2.2096 -2.2033 -2.2033 -2.1988 -2.1988 -2.1892 -2.1892 -2.1863 -2.1863 -2.1819 -2.1819 -2.1714 -2.1714 -2.1471 -2.1471 -2.1414 -2.1414 -2.1295 -2.1295 -2.1177 -2.1177 -2.1126 -2.1126 -2.0703 -2.0703 -2.0208 -2.0208 -1.9375 -1.9375 -1.7463 -1.7463 -1.7034 -1.7034 0.6004 0.6004 0.9422 0.9422 0.9740 0.9740 1.3250 1.3250 1.6987 1.6987 1.8342 1.8342 2.7164 2.7164 2.9608 2.9608 2.9728 2.9728 3.5222 3.5222 4.5277 4.5277 4.6206 4.6206 4.6595 4.6595 4.9322 4.9322 5.0168 5.0168 5.2792 5.2792 5.5635 5.5635 5.6144 5.6144 5.7067 5.7067 5.8306 5.8306 6.1812 6.1812 6.2991 6.2991 6.6794 6.6794 7.0107 7.0107 7.1101 7.1101 7.1271 7.1271 7.5655 7.5655 7.7579 7.7579 8.3789 8.3789 8.7536 8.7536 9.0740 9.0740 9.3911 9.3911 9.6028 9.6028 9.8256 9.8256 10.1823 10.1823 10.4004 10.4004 10.5484 10.5484 10.6183 10.6183 10.8887 10.8887 10.9575 10.9575 11.0393 11.0393 11.1804 11.1804 11.5754 11.5754 11.7934 11.7934 12.0371 12.0371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.0076 ev ! total energy = -1429.10395402 Ry Harris-Foulkes estimate = -1429.10395402 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -397.65741514 Ry hartree contribution = 312.99306056 Ry xc contribution = -453.22925153 Ry ewald contribution = -891.21021701 Ry smearing contrib. (-TS) = -0.00013090 Ry convergence has been achieved in 42 iterations Writing output data file Tl4SnTe3.save init_run : 18.90s CPU 19.15s WALL ( 1 calls) electrons : 1965.53s CPU 1974.27s WALL ( 1 calls) Called by init_run: wfcinit : 18.10s CPU 18.24s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 1654.58s CPU 1661.85s WALL ( 43 calls) sum_band : 298.04s CPU 299.40s WALL ( 43 calls) v_of_rho : 0.84s CPU 0.84s WALL ( 43 calls) v_h : 0.06s CPU 0.08s WALL ( 43 calls) v_xc : 0.78s CPU 0.76s WALL ( 43 calls) newd : 10.69s CPU 10.72s WALL ( 43 calls) mix_rho : 0.76s CPU 0.78s WALL ( 43 calls) Called by c_bands: init_us_2 : 2.14s CPU 2.15s WALL ( 1566 calls) cegterg : 1619.15s CPU 1626.06s WALL ( 774 calls) Called by sum_band: sum_band:bec : 16.50s CPU 16.43s WALL ( 774 calls) addusdens : 5.99s CPU 5.99s WALL ( 43 calls) Called by *egterg: h_psi : 1181.69s CPU 1188.03s WALL ( 2665 calls) s_psi : 83.34s CPU 83.32s WALL ( 2665 calls) g_psi : 0.78s CPU 0.70s WALL ( 1873 calls) cdiaghg : 249.78s CPU 250.38s WALL ( 2629 calls) cegterg:over : 43.78s CPU 43.84s WALL ( 1873 calls) cegterg:upda : 27.07s CPU 27.12s WALL ( 1873 calls) cegterg:last : 14.31s CPU 14.36s WALL ( 774 calls) cdiaghg:chol : 8.48s CPU 8.57s WALL ( 2629 calls) cdiaghg:inve : 7.00s CPU 6.96s WALL ( 2629 calls) cdiaghg:para : 19.61s CPU 19.62s WALL ( 5258 calls) Called by h_psi: h_psi:vloc : 1049.82s CPU 1056.09s WALL ( 2665 calls) h_psi:vnl : 129.99s CPU 130.04s WALL ( 2665 calls) add_vuspsi : 63.07s CPU 63.01s WALL ( 2665 calls) General routines calbec : 96.23s CPU 96.37s WALL ( 3439 calls) fft : 2.46s CPU 2.49s WALL ( 1327 calls) ffts : 0.55s CPU 0.55s WALL ( 344 calls) fftw : 1256.54s CPU 1263.64s WALL ( 1747504 calls) interpolate : 1.24s CPU 1.23s WALL ( 344 calls) Parallel routines fft_scatter : 891.25s CPU 895.70s WALL ( 1749175 calls) PWSCF : 33m26.85s CPU 33m40.45s WALL This run was terminated on: 10:26:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=