Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:22:33 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 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 33 23 6 2285 1388 200 Max 34 24 7 2293 1414 212 Sum 2397 1723 479 164749 101069 14873 bravais-lattice index = 14 lattice parameter (alat) = 7.3344 a.u. unit-cell volume = 2249.6261 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 7.334405 celldm(2)= 2.101000 celldm(3)= 2.736885 celldm(4)= 0.129401 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 2.101000 0.000000 ) a(3) = ( 0.000000 0.354157 2.713875 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.475964 -0.062113 ) b(3) = ( 0.000000 0.000000 0.368477 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Hf 12.00 178.49000 Hf( 1.00) Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1228256), wk = 0.0444444 k( 3) = ( 0.0000000 0.1586546 -0.0207042), wk = 0.0444444 k( 4) = ( 0.0000000 0.1586546 0.1021214), wk = 0.0444444 k( 5) = ( 0.0000000 0.1586546 -0.1435298), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.1228256), wk = 0.0888889 k( 8) = ( 0.2000000 0.1586546 -0.0207042), wk = 0.0888889 k( 9) = ( 0.2000000 0.1586546 0.1021214), wk = 0.0888889 k( 10) = ( 0.2000000 0.1586546 -0.1435298), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.1228256), wk = 0.0888889 k( 13) = ( 0.4000000 0.1586546 -0.0207042), wk = 0.0888889 k( 14) = ( 0.4000000 0.1586546 0.1021214), wk = 0.0888889 k( 15) = ( 0.4000000 0.1586546 -0.1435298), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 9) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 10) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 14) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 164749 G-vectors FFT dimensions: ( 40, 80, 108) Smooth grid: 101069 G-vectors FFT dimensions: ( 36, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 360, 134) NL pseudopotentials 0.79 Mb ( 180, 288) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2286) G-vector shells 0.02 Mb ( 2235) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.94 Mb ( 360, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.18 Mb ( 288, 2, 134) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 111.98799, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 55.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.9 secs total energy = -841.66229506 Ry Harris-Foulkes estimate = -842.12573086 Ry estimated scf accuracy < 0.64844331 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 3.7 total cpu time spent up to now is 36.3 secs total energy = -841.49472472 Ry Harris-Foulkes estimate = -842.07634011 Ry estimated scf accuracy < 2.18019391 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 5.0 total cpu time spent up to now is 53.4 secs total energy = -782.39018207 Ry Harris-Foulkes estimate = -887.35493174 Ry estimated scf accuracy < 93689.69574005 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 8.7 total cpu time spent up to now is 70.6 secs total energy = -840.18047019 Ry Harris-Foulkes estimate = -842.27428418 Ry estimated scf accuracy < 400.49758981 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 3.5 total cpu time spent up to now is 82.2 secs total energy = -841.90847247 Ry Harris-Foulkes estimate = -841.85109981 Ry estimated scf accuracy < 0.29794700 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 1.3 total cpu time spent up to now is 90.0 secs total energy = -841.92035207 Ry Harris-Foulkes estimate = -841.92159835 Ry estimated scf accuracy < 0.32390200 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 98.5 secs total energy = -841.90898148 Ry Harris-Foulkes estimate = -841.94221515 Ry estimated scf accuracy < 1.88543280 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 106.9 secs total energy = -841.92528715 Ry Harris-Foulkes estimate = -841.92816017 Ry estimated scf accuracy < 0.30581035 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 114.6 secs total energy = -841.92620550 Ry Harris-Foulkes estimate = -841.92683601 Ry estimated scf accuracy < 0.28346843 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 122.2 secs total energy = -841.92504630 Ry Harris-Foulkes estimate = -841.92800519 Ry estimated scf accuracy < 0.39053636 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 129.8 secs total energy = -841.92620591 Ry Harris-Foulkes estimate = -841.92646319 Ry estimated scf accuracy < 0.24416897 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 137.4 secs total energy = -841.91830927 Ry Harris-Foulkes estimate = -841.92626420 Ry estimated scf accuracy < 0.22065541 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 145.7 secs total energy = -841.91390178 Ry Harris-Foulkes estimate = -841.92760097 Ry estimated scf accuracy < 0.25443638 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 3.0 total cpu time spent up to now is 155.4 secs total energy = -841.84351133 Ry Harris-Foulkes estimate = -841.98874773 Ry estimated scf accuracy < 8.65497151 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 3.0 total cpu time spent up to now is 165.1 secs total energy = -841.92387178 Ry Harris-Foulkes estimate = -841.92387529 Ry estimated scf accuracy < 0.00287589 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 6.4 total cpu time spent up to now is 176.3 secs total energy = -841.92397559 Ry Harris-Foulkes estimate = -841.92399008 Ry estimated scf accuracy < 0.00089890 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 2.1 total cpu time spent up to now is 184.7 secs total energy = -841.92400071 Ry Harris-Foulkes estimate = -841.92400993 Ry estimated scf accuracy < 0.00016881 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.0 total cpu time spent up to now is 193.3 secs total energy = -841.92400441 Ry Harris-Foulkes estimate = -841.92401251 Ry estimated scf accuracy < 0.00023375 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.0 total cpu time spent up to now is 201.7 secs total energy = -841.92400695 Ry Harris-Foulkes estimate = -841.92400921 Ry estimated scf accuracy < 0.00002865 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.0 total cpu time spent up to now is 209.9 secs total energy = -841.92400664 Ry Harris-Foulkes estimate = -841.92400864 Ry estimated scf accuracy < 0.00006926 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.0 total cpu time spent up to now is 218.5 secs total energy = -841.92400664 Ry Harris-Foulkes estimate = -841.92400778 Ry estimated scf accuracy < 0.00001071 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 227.2 secs total energy = -841.92400688 Ry Harris-Foulkes estimate = -841.92400793 Ry estimated scf accuracy < 0.00001706 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 235.5 secs total energy = -841.92400735 Ry Harris-Foulkes estimate = -841.92400738 Ry estimated scf accuracy < 0.00000035 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 3.0 total cpu time spent up to now is 245.4 secs total energy = -841.92400736 Ry Harris-Foulkes estimate = -841.92400738 Ry estimated scf accuracy < 0.00000016 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 254.3 secs total energy = -841.92400737 Ry Harris-Foulkes estimate = -841.92400738 Ry estimated scf accuracy < 0.00000028 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 262.6 secs total energy = -841.92400737 Ry Harris-Foulkes estimate = -841.92400738 Ry estimated scf accuracy < 0.00000007 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 271.1 secs total energy = -841.92400737 Ry Harris-Foulkes estimate = -841.92400738 Ry estimated scf accuracy < 0.00000009 Ry iteration # 28 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 279.5 secs total energy = -841.92400737 Ry Harris-Foulkes estimate = -841.92400738 Ry estimated scf accuracy < 0.00000033 Ry iteration # 29 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 288.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12613 PWs) bands (ev): -54.9222 -54.9222 -54.9217 -54.9217 -29.2062 -29.2062 -29.2024 -29.2024 -21.4898 -21.4898 -21.4732 -21.4732 -21.4414 -21.4414 -21.4339 -21.4339 -5.6799 -5.6799 -5.0718 -5.0718 -4.8826 -4.8826 -4.7994 -4.7994 -4.7528 -4.7528 -4.6474 -4.6474 -4.5189 -4.5189 -4.5128 -4.5128 -4.4072 -4.4072 -4.3695 -4.3695 -4.3456 -4.3456 -4.3417 -4.3417 -4.2633 -4.2633 -4.0944 -4.0944 -2.3948 -2.3948 -2.3873 -2.3873 -2.3049 -2.3049 -2.2744 -2.2744 -2.2741 -2.2741 -2.2615 -2.2615 -2.2209 -2.2209 -2.2131 -2.2131 -2.1420 -2.1420 -2.1266 -2.1266 -2.1119 -2.1119 -2.0486 -2.0486 0.9328 0.9328 1.1866 1.1866 1.7000 1.7000 2.7153 2.7153 3.4715 3.4715 3.6412 3.6412 4.1616 4.1616 4.6653 4.6653 4.7176 4.7176 4.8937 4.8937 4.9412 4.9412 5.0286 5.0286 5.5249 5.5249 5.9258 5.9258 5.9761 5.9761 6.1782 6.1782 6.5320 6.5320 6.6564 6.6564 6.6606 6.6606 7.1715 7.1715 7.1802 7.1802 7.3124 7.3124 8.5100 8.5100 8.7821 8.7821 9.3644 9.3644 9.7574 9.7574 9.8444 9.8444 10.0743 10.0743 10.1964 10.1964 10.5206 10.5206 10.6882 10.6882 10.9203 10.9203 11.3762 11.3762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1228 ( 12616 PWs) bands (ev): -54.9222 -54.9222 -54.9217 -54.9217 -29.2062 -29.2062 -29.2023 -29.2023 -21.4898 -21.4898 -21.4732 -21.4732 -21.4415 -21.4415 -21.4339 -21.4339 -5.6564 -5.6564 -5.1457 -5.1457 -4.8753 -4.8753 -4.8391 -4.8391 -4.6972 -4.6972 -4.6075 -4.6075 -4.5210 -4.5210 -4.5106 -4.5106 -4.4264 -4.4264 -4.3686 -4.3686 -4.3502 -4.3502 -4.3333 -4.3333 -4.2566 -4.2566 -4.0930 -4.0930 -2.3956 -2.3956 -2.3873 -2.3873 -2.3044 -2.3044 -2.2774 -2.2774 -2.2757 -2.2757 -2.2566 -2.2566 -2.2203 -2.2203 -2.2152 -2.2152 -2.1419 -2.1419 -2.1265 -2.1265 -2.1121 -2.1121 -2.0486 -2.0486 0.7664 0.7664 1.3220 1.3220 1.8659 1.8659 2.5330 2.5330 3.3850 3.3850 3.7698 3.7698 4.0934 4.0934 4.4268 4.4268 4.8476 4.8476 4.9396 4.9396 5.0130 5.0130 5.4015 5.4015 5.4825 5.4825 5.8711 5.8711 5.9722 5.9722 6.1194 6.1194 6.4322 6.4322 6.5893 6.5893 6.7811 6.7811 6.9185 6.9185 7.1071 7.1071 7.4983 7.4983 8.5345 8.5345 8.7478 8.7478 9.0094 9.0094 9.7071 9.7071 10.0049 10.0049 10.1197 10.1197 10.1902 10.1902 10.5031 10.5031 11.0490 11.0490 11.3675 11.3675 11.6430 11.6430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1587-0.0207 ( 12623 PWs) bands (ev): -54.9222 -54.9222 -54.9217 -54.9217 -29.2061 -29.2061 -29.2024 -29.2024 -21.4898 -21.4898 -21.4733 -21.4733 -21.4414 -21.4414 -21.4339 -21.4339 -5.6264 -5.6264 -5.1024 -5.1024 -4.8680 -4.8680 -4.8199 -4.8199 -4.7561 -4.7561 -4.6886 -4.6886 -4.5183 -4.5183 -4.5097 -4.5097 -4.4107 -4.4107 -4.3637 -4.3637 -4.3510 -4.3510 -4.3362 -4.3362 -4.2325 -4.2325 -4.1351 -4.1351 -2.3958 -2.3958 -2.3870 -2.3870 -2.3032 -2.3032 -2.2789 -2.2789 -2.2738 -2.2738 -2.2603 -2.2603 -2.2235 -2.2235 -2.2148 -2.2148 -2.1323 -2.1323 -2.1183 -2.1183 -2.1146 -2.1146 -2.0749 -2.0749 1.2140 1.2140 1.3229 1.3229 1.7784 1.7784 2.4834 2.4834 3.1047 3.1047 3.4765 3.4765 4.1802 4.1802 4.2616 4.2616 4.8732 4.8732 4.9302 4.9302 5.0103 5.0103 5.3018 5.3018 5.5311 5.5311 5.6414 5.6414 6.0614 6.0614 6.3747 6.3747 6.5880 6.5880 6.6987 6.6987 6.7322 6.7322 7.0285 7.0285 7.1971 7.1971 7.5804 7.5804 8.5536 8.5536 8.8176 8.8176 9.3651 9.3651 9.8070 9.8070 10.0400 10.0400 10.1666 10.1666 10.2789 10.2789 10.4120 10.4120 10.7378 10.7378 11.0740 11.0740 11.3306 11.3306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1587 0.1021 ( 12606 PWs) bands (ev): -54.9222 -54.9222 -54.9217 -54.9217 -29.2061 -29.2061 -29.2024 -29.2024 -21.4897 -21.4897 -21.4733 -21.4733 -21.4414 -21.4414 -21.4339 -21.4339 -5.6167 -5.6167 -5.1199 -5.1199 -4.8721 -4.8721 -4.8275 -4.8275 -4.7626 -4.7626 -4.6662 -4.6662 -4.5191 -4.5191 -4.5098 -4.5098 -4.4156 -4.4156 -4.3635 -4.3635 -4.3492 -4.3492 -4.3445 -4.3445 -4.2211 -4.2211 -4.1283 -4.1283 -2.3953 -2.3953 -2.3877 -2.3877 -2.3061 -2.3061 -2.2772 -2.2772 -2.2722 -2.2722 -2.2586 -2.2586 -2.2235 -2.2235 -2.2167 -2.2167 -2.1325 -2.1325 -2.1188 -2.1188 -2.1139 -2.1139 -2.0747 -2.0747 1.0600 1.0600 1.4552 1.4552 1.9287 1.9287 2.3012 2.3012 3.2696 3.2696 3.4621 3.4621 3.9655 3.9655 4.4890 4.4890 4.5266 4.5266 4.9436 4.9436 4.9910 4.9910 5.2884 5.2884 5.5215 5.5215 5.9696 5.9696 6.0849 6.0849 6.4958 6.4958 6.5285 6.5285 6.6620 6.6620 6.7361 6.7361 6.9968 6.9968 7.2540 7.2540 7.4701 7.4701 8.5627 8.5627 8.8152 8.8152 9.4395 9.4395 9.8288 9.8288 10.0823 10.0823 10.1568 10.1568 10.2699 10.2699 10.4064 10.4064 10.5789 10.5789 10.8898 10.8898 11.1181 11.1181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1587-0.1435 ( 12611 PWs) bands (ev): -54.9222 -54.9222 -54.9217 -54.9217 -29.2062 -29.2062 -29.2023 -29.2023 -21.4898 -21.4898 -21.4733 -21.4733 -21.4414 -21.4414 -21.4339 -21.4339 -5.6096 -5.6096 -5.1455 -5.1455 -4.8668 -4.8668 -4.7974 -4.7974 -4.7660 -4.7660 -4.6873 -4.6873 -4.5211 -4.5211 -4.5085 -4.5085 -4.4248 -4.4248 -4.3582 -4.3582 -4.3512 -4.3512 -4.3195 -4.3195 -4.2274 -4.2274 -4.1318 -4.1318 -2.3959 -2.3959 -2.3872 -2.3872 -2.3046 -2.3046 -2.2783 -2.2783 -2.2736 -2.2736 -2.2553 -2.2553 -2.2240 -2.2240 -2.2169 -2.2169 -2.1321 -2.1321 -2.1194 -2.1194 -2.1143 -2.1143 -2.0751 -2.0751 1.0779 1.0779 1.5521 1.5521 1.7788 1.7788 2.1440 2.1440 3.3803 3.3803 3.7093 3.7093 4.0207 4.0207 4.5186 4.5186 4.7621 4.7621 4.9294 4.9294 4.9921 4.9921 5.0153 5.0153 5.3138 5.3138 5.6715 5.6715 6.0193 6.0193 6.2760 6.2760 6.4637 6.4637 6.6924 6.6924 7.0243 7.0243 7.1533 7.1533 7.4159 7.4159 7.7985 7.7985 8.4870 8.4870 8.8032 8.8032 9.1446 9.1446 9.7919 9.7919 10.0133 10.0133 10.1640 10.1640 10.2238 10.2238 10.2951 10.2951 10.4812 10.4812 11.0811 11.0811 11.5578 11.5578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 12584 PWs) bands (ev): -54.9217 -54.9217 -54.9214 -54.9214 -29.2085 -29.2085 -29.2053 -29.2053 -21.4881 -21.4881 -21.4747 -21.4747 -21.4554 -21.4554 -21.4501 -21.4501 -5.4451 -5.4451 -4.9513 -4.9513 -4.8204 -4.8204 -4.7939 -4.7939 -4.7540 -4.7540 -4.6587 -4.6587 -4.5006 -4.5006 -4.4663 -4.4663 -4.4064 -4.4064 -4.3729 -4.3729 -4.3332 -4.3332 -4.2753 -4.2753 -4.1918 -4.1918 -4.0784 -4.0784 -2.3744 -2.3744 -2.3552 -2.3552 -2.3022 -2.3022 -2.2966 -2.2966 -2.2742 -2.2742 -2.2572 -2.2572 -2.1869 -2.1869 -2.1715 -2.1715 -2.1446 -2.1446 -2.1357 -2.1357 -2.1080 -2.1080 -2.0486 -2.0486 1.2734 1.2734 1.5141 1.5141 1.8890 1.8890 2.7675 2.7675 3.4951 3.4951 3.7567 3.7567 4.0720 4.0720 4.1869 4.1869 4.5201 4.5201 4.6791 4.6791 4.7439 4.7439 5.0704 5.0704 5.3551 5.3551 5.4693 5.4693 5.7038 5.7038 6.1691 6.1691 6.2542 6.2542 6.3191 6.3191 6.4129 6.4129 6.5020 6.5020 6.7741 6.7741 6.8538 6.8538 9.2687 9.2687 9.3915 9.3915 9.5172 9.5172 9.7643 9.7643 9.8919 9.8919 9.9599 9.9599 10.1546 10.1546 10.2154 10.2154 10.5725 10.5725 10.9038 10.9038 11.1590 11.1590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1228 ( 12609 PWs) bands (ev): -54.9218 -54.9218 -54.9214 -54.9214 -29.2085 -29.2085 -29.2054 -29.2054 -21.4881 -21.4881 -21.4747 -21.4747 -21.4554 -21.4554 -21.4502 -21.4502 -5.4284 -5.4284 -4.9986 -4.9986 -4.8202 -4.8202 -4.7967 -4.7967 -4.7339 -4.7339 -4.6570 -4.6570 -4.5031 -4.5031 -4.4587 -4.4587 -4.4143 -4.4143 -4.3704 -4.3704 -4.3340 -4.3340 -4.2634 -4.2634 -4.1899 -4.1899 -4.0771 -4.0771 -2.3731 -2.3731 -2.3530 -2.3530 -2.3026 -2.3026 -2.2958 -2.2958 -2.2776 -2.2776 -2.2577 -2.2577 -2.1868 -2.1868 -2.1720 -2.1720 -2.1451 -2.1451 -2.1356 -2.1356 -2.1072 -2.1072 -2.0482 -2.0482 1.1252 1.1252 1.6531 1.6531 2.0394 2.0394 2.5393 2.5393 3.5068 3.5068 3.9611 3.9611 4.0067 4.0067 4.1321 4.1321 4.5048 4.5048 4.6734 4.6734 4.8170 4.8170 5.0269 5.0269 5.2725 5.2725 5.5891 5.5891 5.7873 5.7873 6.0226 6.0226 6.1821 6.1821 6.2848 6.2848 6.3711 6.3711 6.4980 6.4980 6.7469 6.7469 7.0822 7.0822 9.0953 9.0953 9.3113 9.3113 9.5483 9.5483 9.7376 9.7376 9.8459 9.8459 10.0601 10.0601 10.2509 10.2509 10.5005 10.5005 10.6180 10.6180 10.7964 10.7964 11.1156 11.1156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1587-0.0207 ( 12628 PWs) bands (ev): -54.9218 -54.9218 -54.9214 -54.9214 -29.2086 -29.2086 -29.2054 -29.2054 -21.4882 -21.4882 -21.4747 -21.4747 -21.4554 -21.4554 -21.4502 -21.4502 -5.4026 -5.4026 -4.9744 -4.9744 -4.8176 -4.8176 -4.7923 -4.7923 -4.7477 -4.7477 -4.6952 -4.6952 -4.5105 -4.5105 -4.4580 -4.4580 -4.4103 -4.4103 -4.3589 -4.3589 -4.3362 -4.3362 -4.2618 -4.2618 -4.2032 -4.2032 -4.1004 -4.1004 -2.3750 -2.3750 -2.3542 -2.3542 -2.3049 -2.3049 -2.2956 -2.2956 -2.2725 -2.2725 -2.2595 -2.2595 -2.1847 -2.1847 -2.1738 -2.1738 -2.1514 -2.1514 -2.1337 -2.1337 -2.1027 -2.1027 -2.0599 -2.0599 1.4824 1.4824 1.6632 1.6632 1.9149 1.9149 2.4269 2.4269 3.3552 3.3552 3.6121 3.6121 4.0909 4.0909 4.4334 4.4334 4.6880 4.6880 4.7545 4.7545 4.8632 4.8632 4.9319 4.9319 5.2524 5.2524 5.4460 5.4460 5.5452 5.5452 5.7532 5.7532 5.9497 5.9497 6.2375 6.2375 6.4657 6.4657 6.8708 6.8708 7.0147 7.0147 7.2481 7.2481 9.0911 9.0911 9.3388 9.3388 9.5428 9.5428 9.6377 9.6377 9.8287 9.8287 10.0259 10.0259 10.1936 10.1936 10.4156 10.4156 10.6652 10.6652 10.8592 10.8592 11.0754 11.0754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1587 0.1021 ( 12629 PWs) bands (ev): -54.9218 -54.9218 -54.9214 -54.9214 -29.2085 -29.2085 -29.2054 -29.2054 -21.4881 -21.4881 -21.4748 -21.4748 -21.4554 -21.4554 -21.4502 -21.4502 -5.4015 -5.4015 -4.9613 -4.9613 -4.8137 -4.8137 -4.7967 -4.7967 -4.7698 -4.7698 -4.6910 -4.6910 -4.5071 -4.5071 -4.4632 -4.4632 -4.4089 -4.4089 -4.3752 -4.3752 -4.3375 -4.3375 -4.2519 -4.2519 -4.1903 -4.1903 -4.1009 -4.1009 -2.3733 -2.3733 -2.3539 -2.3539 -2.3055 -2.3055 -2.2964 -2.2964 -2.2726 -2.2726 -2.2591 -2.2591 -2.1850 -2.1850 -2.1746 -2.1746 -2.1514 -2.1514 -2.1329 -2.1329 -2.1005 -2.1005 -2.0616 -2.0616 1.3771 1.3771 1.7664 1.7664 1.9612 1.9612 2.4336 2.4336 3.3756 3.3756 3.6544 3.6544 4.0832 4.0832 4.2302 4.2302 4.4687 4.4687 4.6954 4.6954 4.9181 4.9181 5.0087 5.0087 5.1404 5.1404 5.5277 5.5277 5.7380 5.7380 5.8916 5.8916 6.1424 6.1424 6.3460 6.3460 6.4570 6.4570 6.6543 6.6543 6.7946 6.7946 7.3318 7.3318 9.0214 9.0214 9.4129 9.4129 9.5899 9.5899 9.7274 9.7274 9.9617 9.9617 10.0963 10.0963 10.1879 10.1879 10.4148 10.4148 10.5313 10.5313 10.8779 10.8779 11.0970 11.0971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1587-0.1435 ( 12649 PWs) bands (ev): -54.9218 -54.9218 -54.9214 -54.9214 -29.2086 -29.2086 -29.2055 -29.2055 -21.4882 -21.4882 -21.4748 -21.4748 -21.4555 -21.4555 -21.4502 -21.4502 -5.3933 -5.3933 -4.9908 -4.9908 -4.8129 -4.8129 -4.7938 -4.7938 -4.7572 -4.7572 -4.6897 -4.6897 -4.5089 -4.5089 -4.4564 -4.4564 -4.4130 -4.4130 -4.3686 -4.3686 -4.3383 -4.3383 -4.2497 -4.2497 -4.1960 -4.1960 -4.0993 -4.0993 -2.3734 -2.3734 -2.3530 -2.3530 -2.3054 -2.3054 -2.2956 -2.2956 -2.2749 -2.2749 -2.2587 -2.2587 -2.1851 -2.1851 -2.1745 -2.1745 -2.1516 -2.1516 -2.1331 -2.1331 -2.1019 -2.1019 -2.0600 -2.0600 1.3578 1.3578 1.8426 1.8426 2.0655 2.0655 2.1653 2.1653 3.4514 3.4514 3.6303 3.6303 4.0883 4.0883 4.4229 4.4229 4.4872 4.4872 4.6759 4.6759 4.9054 4.9054 5.0355 5.0355 5.2326 5.2326 5.5422 5.5422 5.7016 5.7016 5.8021 5.8021 5.9511 5.9511 6.1985 6.1985 6.3197 6.3197 6.7972 6.7972 6.9646 6.9646 7.3071 7.3071 9.0698 9.0698 9.3015 9.3015 9.5643 9.5643 9.7629 9.7629 9.9702 9.9702 10.0504 10.0504 10.2773 10.2773 10.3844 10.3844 10.6092 10.6092 10.8790 10.8790 11.0993 11.0993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 12640 PWs) bands (ev): -54.9210 -54.9210 -54.9209 -54.9209 -29.2120 -29.2120 -29.2108 -29.2108 -21.4998 -21.4998 -21.4959 -21.4959 -21.4620 -21.4620 -21.4590 -21.4590 -4.9569 -4.9569 -4.8305 -4.8305 -4.7998 -4.7998 -4.7596 -4.7596 -4.7008 -4.7008 -4.6746 -4.6746 -4.4801 -4.4801 -4.4404 -4.4404 -4.3871 -4.3871 -4.3696 -4.3696 -4.2791 -4.2791 -4.2118 -4.2118 -4.0449 -4.0449 -4.0123 -4.0123 -2.3614 -2.3614 -2.3479 -2.3479 -2.2991 -2.2991 -2.2840 -2.2840 -2.2634 -2.2634 -2.2556 -2.2556 -2.1573 -2.1573 -2.1419 -2.1419 -2.1247 -2.1247 -2.1091 -2.1091 -2.0579 -2.0579 -2.0428 -2.0428 1.9847 1.9847 2.2881 2.2881 2.3022 2.3022 2.3563 2.3563 2.9949 2.9949 3.2267 3.2267 3.9778 3.9778 4.0621 4.0621 4.4100 4.4100 4.7160 4.7160 4.7871 4.7871 4.8435 4.8435 4.9377 4.9377 5.1003 5.1003 5.3556 5.3556 5.4772 5.4772 5.5524 5.5524 5.9753 5.9753 6.3171 6.3171 6.5010 6.5010 6.7604 6.7604 6.8226 6.8226 8.7803 8.7803 9.1222 9.1222 9.2901 9.2901 9.4308 9.4308 9.5249 9.5249 9.6326 9.6326 9.9787 9.9787 10.1447 10.1447 10.5573 10.5573 10.5739 10.5739 10.7307 10.7307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1228 ( 12655 PWs) bands (ev): -54.9210 -54.9210 -54.9209 -54.9209 -29.2120 -29.2120 -29.2108 -29.2108 -21.4998 -21.4998 -21.4959 -21.4959 -21.4620 -21.4620 -21.4590 -21.4590 -4.9597 -4.9597 -4.8262 -4.8262 -4.7992 -4.7992 -4.7539 -4.7539 -4.7051 -4.7051 -4.6736 -4.6736 -4.4839 -4.4839 -4.4491 -4.4491 -4.3893 -4.3893 -4.3615 -4.3615 -4.2758 -4.2758 -4.2147 -4.2147 -4.0493 -4.0493 -4.0065 -4.0065 -2.3596 -2.3596 -2.3513 -2.3513 -2.2966 -2.2966 -2.2864 -2.2864 -2.2629 -2.2629 -2.2521 -2.2521 -2.1577 -2.1577 -2.1420 -2.1420 -2.1246 -2.1246 -2.1100 -2.1100 -2.0602 -2.0602 -2.0415 -2.0415 2.0075 2.0075 2.1925 2.1925 2.2807 2.2807 2.4404 2.4404 3.0393 3.0393 3.2546 3.2546 3.8781 3.8781 4.1791 4.1791 4.2859 4.2859 4.6030 4.6030 4.6250 4.6250 4.9040 4.9040 5.0949 5.0949 5.2614 5.2614 5.3613 5.3613 5.4355 5.4355 5.7742 5.7742 5.9383 5.9383 6.2214 6.2214 6.4416 6.4416 6.6831 6.6831 6.7528 6.7528 8.8784 8.8784 9.0452 9.0452 9.1263 9.1263 9.2959 9.2959 9.6884 9.6884 9.8431 9.8431 10.0848 10.0848 10.1768 10.1768 10.5441 10.5441 10.6661 10.6661 10.9023 10.9023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1587-0.0207 ( 12641 PWs) bands (ev): -54.9210 -54.9210 -54.9209 -54.9209 -29.2120 -29.2120 -29.2108 -29.2108 -21.4998 -21.4998 -21.4959 -21.4959 -21.4619 -21.4619 -21.4590 -21.4590 -4.9909 -4.9909 -4.8907 -4.8907 -4.7668 -4.7668 -4.7092 -4.7092 -4.6801 -4.6801 -4.6493 -4.6493 -4.4797 -4.4797 -4.4272 -4.4272 -4.3916 -4.3916 -4.3668 -4.3668 -4.2936 -4.2936 -4.2221 -4.2221 -4.0662 -4.0662 -4.0107 -4.0107 -2.3616 -2.3616 -2.3471 -2.3471 -2.2998 -2.2998 -2.2840 -2.2840 -2.2651 -2.2651 -2.2561 -2.2561 -2.1681 -2.1681 -2.1547 -2.1547 -2.1154 -2.1154 -2.1080 -2.1080 -2.0608 -2.0608 -2.0329 -2.0329 1.8152 1.8152 2.0007 2.0007 2.4224 2.4224 2.4895 2.4895 3.2439 3.2439 3.3924 3.3924 3.7803 3.7803 4.2155 4.2155 4.5099 4.5099 4.6989 4.6989 4.8695 4.8695 5.0011 5.0011 5.0623 5.0623 5.2758 5.2758 5.3667 5.3667 5.4601 5.4601 5.7458 5.7458 5.8920 5.8920 6.0034 6.0034 6.1391 6.1391 6.3488 6.3488 6.5386 6.5386 8.7390 8.7390 9.0376 9.0376 9.2239 9.2239 9.4060 9.4060 9.5540 9.5540 9.8182 9.8182 9.9713 9.9713 10.2263 10.2263 10.4765 10.4765 10.6216 10.6216 10.8823 10.8824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1587 0.1021 ( 12645 PWs) bands (ev): -54.9210 -54.9210 -54.9209 -54.9209 -29.2120 -29.2120 -29.2108 -29.2108 -21.4998 -21.4998 -21.4959 -21.4959 -21.4620 -21.4620 -21.4590 -21.4590 -4.9987 -4.9987 -4.8627 -4.8627 -4.7869 -4.7869 -4.7561 -4.7561 -4.6508 -4.6508 -4.6093 -4.6093 -4.4849 -4.4849 -4.4527 -4.4527 -4.3827 -4.3827 -4.3688 -4.3688 -4.2962 -4.2962 -4.2219 -4.2219 -4.0548 -4.0548 -4.0185 -4.0185 -2.3624 -2.3624 -2.3538 -2.3538 -2.2962 -2.2962 -2.2841 -2.2841 -2.2604 -2.2604 -2.2529 -2.2529 -2.1690 -2.1690 -2.1542 -2.1542 -2.1164 -2.1164 -2.1088 -2.1088 -2.0604 -2.0604 -2.0356 -2.0356 1.8088 1.8088 1.9015 1.9015 2.3856 2.3856 2.7289 2.7289 3.2786 3.2786 3.4255 3.4255 3.8165 3.8165 4.0674 4.0674 4.4726 4.4726 4.6903 4.6903 4.8046 4.8046 4.8566 4.8566 5.1252 5.1252 5.2349 5.2349 5.3433 5.3433 5.4305 5.4305 5.6458 5.6458 5.8891 5.8891 6.1081 6.1081 6.2028 6.2028 6.4502 6.4502 6.7132 6.7132 8.6776 8.6776 8.8929 8.8929 9.2449 9.2449 9.3789 9.3789 9.5424 9.5424 9.7657 9.7657 10.0799 10.0799 10.2757 10.2757 10.5367 10.5367 10.6790 10.6790 10.9286 10.9286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1587-0.1435 ( 12672 PWs) bands (ev): -54.9210 -54.9210 -54.9209 -54.9209 -29.2120 -29.2120 -29.2109 -29.2109 -21.4998 -21.4998 -21.4960 -21.4960 -21.4620 -21.4620 -21.4590 -21.4590 -5.0009 -5.0009 -4.8657 -4.8657 -4.7595 -4.7595 -4.7477 -4.7477 -4.6868 -4.6868 -4.6177 -4.6177 -4.4852 -4.4852 -4.4422 -4.4422 -4.3833 -4.3833 -4.3646 -4.3646 -4.2911 -4.2911 -4.2243 -4.2243 -4.0676 -4.0676 -4.0085 -4.0085 -2.3608 -2.3608 -2.3527 -2.3527 -2.2961 -2.2961 -2.2844 -2.2844 -2.2623 -2.2623 -2.2531 -2.2531 -2.1686 -2.1686 -2.1546 -2.1546 -2.1164 -2.1164 -2.1090 -2.1090 -2.0619 -2.0619 -2.0341 -2.0341 1.8407 1.8407 1.9114 1.9114 2.3513 2.3513 2.6934 2.6934 3.2538 3.2538 3.4001 3.4001 3.8852 3.8852 4.0507 4.0507 4.3606 4.3606 4.6954 4.6954 4.8984 4.8984 5.0103 5.0103 5.0924 5.0924 5.2168 5.2168 5.3921 5.3921 5.5181 5.5181 5.7061 5.7061 5.7903 5.7903 6.0314 6.0314 6.2332 6.2332 6.3922 6.3922 6.6209 6.6209 8.6386 8.6386 8.8374 8.8374 9.1840 9.1840 9.3716 9.3716 9.6407 9.6407 9.8533 9.8533 10.0634 10.0634 10.4150 10.4150 10.5069 10.5069 10.6335 10.6335 10.7933 10.7933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1571 ev ! total energy = -841.92400738 Ry Harris-Foulkes estimate = -841.92400738 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.68454267 Ry hartree contribution = 160.89608075 Ry xc contribution = -250.55518197 Ry ewald contribution = -549.58036349 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 29 iterations Writing output data file HfTl2Se3.save init_run : 3.73s CPU 3.88s WALL ( 1 calls) electrons : 278.73s CPU 281.45s WALL ( 1 calls) Called by init_run: wfcinit : 3.27s CPU 3.33s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 235.46s CPU 237.69s WALL ( 30 calls) sum_band : 39.06s CPU 39.50s WALL ( 30 calls) v_of_rho : 0.25s CPU 0.27s WALL ( 30 calls) v_h : 0.01s CPU 0.02s WALL ( 30 calls) v_xc : 0.24s CPU 0.25s WALL ( 30 calls) newd : 3.69s CPU 3.72s WALL ( 30 calls) mix_rho : 0.21s CPU 0.21s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.41s WALL ( 915 calls) cegterg : 229.41s CPU 231.48s WALL ( 450 calls) Called by sum_band: sum_band:bec : 3.70s CPU 3.67s WALL ( 450 calls) addusdens : 2.52s CPU 2.52s WALL ( 30 calls) Called by *egterg: h_psi : 146.37s CPU 148.36s WALL ( 1608 calls) s_psi : 12.54s CPU 12.51s WALL ( 1608 calls) g_psi : 0.19s CPU 0.18s WALL ( 1143 calls) cdiaghg : 48.36s CPU 48.35s WALL ( 1578 calls) cegterg:over : 9.10s CPU 9.20s WALL ( 1143 calls) cegterg:upda : 5.40s CPU 5.49s WALL ( 1143 calls) cegterg:last : 3.08s CPU 3.13s WALL ( 465 calls) cdiaghg:chol : 2.00s CPU 1.98s WALL ( 1578 calls) cdiaghg:inve : 1.66s CPU 1.55s WALL ( 1578 calls) cdiaghg:para : 3.12s CPU 3.22s WALL ( 3156 calls) Called by h_psi: h_psi:vloc : 126.43s CPU 128.41s WALL ( 1608 calls) h_psi:vnl : 19.54s CPU 19.59s WALL ( 1608 calls) add_vuspsi : 10.00s CPU 9.98s WALL ( 1608 calls) General routines calbec : 13.71s CPU 13.73s WALL ( 2058 calls) fft : 0.60s CPU 0.62s WALL ( 924 calls) ffts : 0.10s CPU 0.11s WALL ( 240 calls) fftw : 148.48s CPU 150.84s WALL ( 677612 calls) interpolate : 0.23s CPU 0.24s WALL ( 240 calls) Parallel routines fft_scatter : 98.49s CPU 99.72s WALL ( 678776 calls) PWSCF : 4m50.55s CPU 4m55.65s WALL This run was terminated on: 22:27:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=