Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 8:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 24 23 6 1466 1348 195 Max 25 24 7 1478 1365 206 Sum 1797 1691 471 106149 97819 14443 bravais-lattice index = 14 lattice parameter (alat) = 7.1150 a.u. unit-cell volume = 2049.1464 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 211.0000 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)= 7.115007 celldm(2)= 2.102441 celldm(3)= 2.729171 celldm(4)= 0.130111 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 2.102441 0.000000 ) a(3) = ( 0.000000 0.355095 2.705971 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.475638 -0.062416 ) b(3) = ( 0.000000 0.000000 0.369553 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Zr 4.00 91.22400 Zr( 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 0.1231844), wk = 0.0444444 k( 3) = ( 0.0000000 0.1585459 -0.0208054), wk = 0.0444444 k( 4) = ( 0.0000000 0.1585459 0.1023790), wk = 0.0444444 k( 5) = ( 0.0000000 0.1585459 -0.1439898), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.1231844), wk = 0.0888889 k( 8) = ( 0.2000000 0.1585459 -0.0208054), wk = 0.0888889 k( 9) = ( 0.2000000 0.1585459 0.1023790), wk = 0.0888889 k( 10) = ( 0.2000000 0.1585459 -0.1439898), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.1231844), wk = 0.0888889 k( 13) = ( 0.4000000 0.1585459 -0.0208054), wk = 0.0888889 k( 14) = ( 0.4000000 0.1585459 0.1023790), wk = 0.0888889 k( 15) = ( 0.4000000 0.1585459 -0.1439898), 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: 106149 G-vectors FFT dimensions: ( 36, 72, 90) Smooth grid: 97819 G-vectors FFT dimensions: ( 36, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 362, 116) NL pseudopotentials 1.03 Mb ( 181, 372) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1467) G-vector shells 0.01 Mb ( 1467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 362, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.32 Mb ( 372, 2, 116) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 95.98755, renormalised to 96.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 45.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.4 secs total energy = -611.48138528 Ry Harris-Foulkes estimate = -612.17409585 Ry estimated scf accuracy < 0.92689165 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-04, avg # of iterations = 4.1 total cpu time spent up to now is 30.5 secs total energy = -611.33222817 Ry Harris-Foulkes estimate = -612.14734414 Ry estimated scf accuracy < 2.54404986 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-04, avg # of iterations = 5.0 negative rho (up, down): 5.920E-05 0.000E+00 total cpu time spent up to now is 44.0 secs total energy = -550.90597176 Ry Harris-Foulkes estimate = -665.99232464 Ry estimated scf accuracy < 97894.57211718 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-04, avg # of iterations = 10.1 total cpu time spent up to now is 57.8 secs total energy = -610.82649158 Ry Harris-Foulkes estimate = -612.14467039 Ry estimated scf accuracy < 170.43700756 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-04, avg # of iterations = 3.0 total cpu time spent up to now is 66.1 secs total energy = -611.82125104 Ry Harris-Foulkes estimate = -611.88981856 Ry estimated scf accuracy < 0.83296522 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 1.2 total cpu time spent up to now is 72.2 secs total energy = -611.87695182 Ry Harris-Foulkes estimate = -611.87765900 Ry estimated scf accuracy < 0.21396648 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 3.9 total cpu time spent up to now is 79.9 secs total energy = -611.87084315 Ry Harris-Foulkes estimate = -611.89304144 Ry estimated scf accuracy < 1.11868181 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 86.9 secs total energy = -611.88259718 Ry Harris-Foulkes estimate = -611.88583305 Ry estimated scf accuracy < 0.24786043 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 1.0 total cpu time spent up to now is 93.0 secs total energy = -611.88350207 Ry Harris-Foulkes estimate = -611.88430308 Ry estimated scf accuracy < 0.18321762 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 99.5 secs total energy = -611.88142608 Ry Harris-Foulkes estimate = -611.88651038 Ry estimated scf accuracy < 0.40000368 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 106.0 secs total energy = -611.88359849 Ry Harris-Foulkes estimate = -611.88385194 Ry estimated scf accuracy < 0.15808248 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 112.0 secs total energy = -611.87865997 Ry Harris-Foulkes estimate = -611.88367058 Ry estimated scf accuracy < 0.13744634 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 118.7 secs total energy = -611.87685940 Ry Harris-Foulkes estimate = -611.88548841 Ry estimated scf accuracy < 0.15868862 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 125.9 secs total energy = -611.87194811 Ry Harris-Foulkes estimate = -611.89217772 Ry estimated scf accuracy < 0.77692625 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 132.7 secs total energy = -611.88161494 Ry Harris-Foulkes estimate = -611.88272801 Ry estimated scf accuracy < 0.02463317 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 1.3 total cpu time spent up to now is 139.0 secs total energy = -611.88218473 Ry Harris-Foulkes estimate = -611.88219656 Ry estimated scf accuracy < 0.00011708 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 6.1 total cpu time spent up to now is 150.2 secs total energy = -611.88226673 Ry Harris-Foulkes estimate = -611.88227684 Ry estimated scf accuracy < 0.00008746 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 156.3 secs total energy = -611.88226808 Ry Harris-Foulkes estimate = -611.88226969 Ry estimated scf accuracy < 0.00003288 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 163.0 secs total energy = -611.88226669 Ry Harris-Foulkes estimate = -611.88226961 Ry estimated scf accuracy < 0.00005252 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 169.8 secs total energy = -611.88226520 Ry Harris-Foulkes estimate = -611.88227055 Ry estimated scf accuracy < 0.00021998 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 176.6 secs total energy = -611.88226804 Ry Harris-Foulkes estimate = -611.88226810 Ry estimated scf accuracy < 0.00000183 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.3 total cpu time spent up to now is 183.9 secs total energy = -611.88226814 Ry Harris-Foulkes estimate = -611.88226817 Ry estimated scf accuracy < 0.00000016 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 3.0 total cpu time spent up to now is 191.8 secs total energy = -611.88226816 Ry Harris-Foulkes estimate = -611.88226818 Ry estimated scf accuracy < 0.00000014 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 198.4 secs total energy = -611.88226816 Ry Harris-Foulkes estimate = -611.88226817 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-11, avg # of iterations = 2.3 total cpu time spent up to now is 205.8 secs total energy = -611.88226813 Ry Harris-Foulkes estimate = -611.88226820 Ry estimated scf accuracy < 0.00000279 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-11, avg # of iterations = 2.3 total cpu time spent up to now is 213.2 secs total energy = -611.88226817 Ry Harris-Foulkes estimate = -611.88226817 Ry estimated scf accuracy < 0.00000029 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-11, avg # of iterations = 2.0 total cpu time spent up to now is 220.0 secs total energy = -611.88226817 Ry Harris-Foulkes estimate = -611.88226817 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 1.1 total cpu time spent up to now is 226.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12201 PWs) bands (ev): -6.0393 -6.0393 -5.4460 -5.4460 -5.3618 -5.3618 -5.2544 -5.2544 -5.1326 -5.1326 -5.0442 -5.0442 -5.0349 -5.0349 -5.0146 -5.0146 -4.9191 -4.9191 -4.8837 -4.8837 -4.8520 -4.8520 -4.8104 -4.8104 -4.7261 -4.7261 -4.5397 -4.5397 -2.9335 -2.9335 -2.9245 -2.9245 -2.8234 -2.8234 -2.7890 -2.7890 -2.7876 -2.7876 -2.7729 -2.7729 -2.7496 -2.7496 -2.7391 -2.7391 -2.6631 -2.6631 -2.6363 -2.6363 -2.6235 -2.6235 -2.5454 -2.5454 0.3177 0.3177 0.5519 0.5519 1.1480 1.1480 2.3382 2.3382 2.9767 2.9767 3.0952 3.0952 3.3316 3.3316 3.8585 3.8585 3.8968 3.8968 4.0102 4.0102 4.2166 4.2166 4.3070 4.3070 4.8036 4.8036 5.2458 5.2458 5.2459 5.2459 5.4863 5.4863 5.7066 5.7066 5.7393 5.7393 5.9459 5.9459 6.2787 6.2787 6.3893 6.3893 6.4934 6.4934 7.8515 7.8515 8.1043 8.1043 8.9172 8.9172 9.0725 9.0725 9.2245 9.2245 9.2703 9.2703 9.5204 9.5204 9.7801 9.7801 9.8981 9.8981 10.4912 10.4912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1232 ( 12202 PWs) bands (ev): -6.0101 -6.0101 -5.5308 -5.5308 -5.3481 -5.3481 -5.2924 -5.2924 -5.0853 -5.0853 -5.0450 -5.0450 -5.0329 -5.0329 -4.9805 -4.9805 -4.9120 -4.9120 -4.8829 -4.8829 -4.8590 -4.8590 -4.8201 -4.8201 -4.7172 -4.7172 -4.5351 -4.5351 -2.9344 -2.9344 -2.9249 -2.9249 -2.8225 -2.8225 -2.7935 -2.7935 -2.7887 -2.7887 -2.7663 -2.7663 -2.7490 -2.7490 -2.7433 -2.7433 -2.6628 -2.6628 -2.6366 -2.6366 -2.6237 -2.6237 -2.5446 -2.5446 0.1366 0.1366 0.7271 0.7271 1.3256 1.3256 2.0434 2.0434 2.9484 2.9484 3.0451 3.0451 3.4091 3.4091 3.8837 3.8837 3.9079 3.9079 3.9973 3.9973 4.1918 4.1918 4.7099 4.7099 4.7580 4.7580 5.2305 5.2305 5.2760 5.2760 5.3957 5.3957 5.6048 5.6048 5.7798 5.7798 5.9140 5.9140 6.1497 6.1497 6.2860 6.2860 6.6787 6.6787 7.8486 7.8486 8.0705 8.0705 8.5136 8.5136 9.0924 9.0924 9.1611 9.1611 9.3113 9.3113 9.5545 9.5545 9.7534 9.7534 10.4469 10.4469 10.8917 10.8917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1585-0.0208 ( 12173 PWs) bands (ev): -5.9734 -5.9734 -5.4910 -5.4910 -5.3426 -5.3426 -5.2369 -5.2369 -5.1766 -5.1766 -5.0901 -5.0901 -5.0314 -5.0314 -5.0215 -5.0215 -4.9016 -4.9016 -4.8873 -4.8873 -4.8714 -4.8714 -4.7897 -4.7897 -4.6978 -4.6978 -4.5833 -4.5833 -2.9348 -2.9348 -2.9240 -2.9240 -2.8205 -2.8205 -2.7929 -2.7929 -2.7824 -2.7824 -2.7750 -2.7750 -2.7570 -2.7570 -2.7422 -2.7422 -2.6491 -2.6491 -2.6300 -2.6300 -2.6230 -2.6230 -2.5755 -2.5755 0.6127 0.6127 0.6834 0.6834 1.1996 1.1996 1.9954 1.9954 2.6963 2.6963 2.9117 2.9117 3.4025 3.4025 3.6023 3.6023 3.9003 3.9003 3.9901 3.9901 4.2166 4.2166 4.6103 4.6103 4.9074 4.9074 5.0292 5.0292 5.2881 5.2881 5.6168 5.6168 5.7886 5.7886 5.8352 5.8352 6.0228 6.0228 6.2725 6.2725 6.3355 6.3355 6.7762 6.7762 7.8927 7.8927 8.0989 8.0989 8.7909 8.7909 9.0788 9.0788 9.2335 9.2335 9.3093 9.3093 9.5017 9.5017 9.7722 9.7722 10.2458 10.2458 10.7865 10.7865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1585 0.1024 ( 12191 PWs) bands (ev): -5.9619 -5.9619 -5.5101 -5.5101 -5.3302 -5.3302 -5.2714 -5.2714 -5.1574 -5.1574 -5.0848 -5.0848 -5.0358 -5.0358 -5.0193 -5.0193 -4.9023 -4.9023 -4.8842 -4.8842 -4.8698 -4.8698 -4.8182 -4.8182 -4.6771 -4.6771 -4.5699 -4.5699 -2.9340 -2.9340 -2.9251 -2.9251 -2.8251 -2.8251 -2.7901 -2.7901 -2.7807 -2.7807 -2.7694 -2.7694 -2.7565 -2.7565 -2.7477 -2.7477 -2.6495 -2.6495 -2.6301 -2.6301 -2.6226 -2.6226 -2.5758 -2.5758 0.4358 0.4358 0.8611 0.8611 1.3288 1.3288 1.8004 1.8004 2.8546 2.8546 2.9729 2.9729 3.3040 3.3040 3.6876 3.6876 3.8064 3.8064 3.9115 3.9115 3.9773 3.9773 4.6151 4.6151 4.8969 4.8969 5.2985 5.2985 5.3257 5.3257 5.6301 5.6301 5.7140 5.7140 5.9185 5.9185 6.1004 6.1004 6.2909 6.2909 6.3514 6.3514 6.6506 6.6506 7.8718 7.8718 8.0930 8.0930 8.8771 8.8771 9.0378 9.0378 9.3173 9.3173 9.3403 9.3403 9.5068 9.5068 9.7957 9.7957 10.0459 10.0459 10.5991 10.5991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1585-0.1440 ( 12195 PWs) bands (ev): -5.9528 -5.9528 -5.5378 -5.5378 -5.3376 -5.3376 -5.2277 -5.2277 -5.1640 -5.1640 -5.1044 -5.1044 -5.0353 -5.0353 -5.0214 -5.0214 -4.9181 -4.9181 -4.8850 -4.8850 -4.8732 -4.8732 -4.7744 -4.7744 -4.6875 -4.6875 -4.5721 -4.5721 -2.9348 -2.9348 -2.9245 -2.9245 -2.8228 -2.8228 -2.7921 -2.7921 -2.7824 -2.7824 -2.7659 -2.7659 -2.7566 -2.7566 -2.7482 -2.7482 -2.6486 -2.6486 -2.6309 -2.6309 -2.6240 -2.6240 -2.5750 -2.5750 0.4509 0.4509 0.9683 0.9683 1.2201 1.2201 1.5668 1.5668 2.9561 2.9561 3.2393 3.2393 3.3835 3.3835 3.7469 3.7469 3.9092 3.9092 3.9813 3.9813 4.0351 4.0351 4.3336 4.3336 4.6641 4.6641 5.0064 5.0064 5.2963 5.2963 5.5781 5.5781 5.6121 5.6121 5.7808 5.7808 6.3039 6.3039 6.3733 6.3733 6.6213 6.6213 6.9690 6.9690 7.8130 7.8130 8.0656 8.0656 8.5559 8.5559 9.0585 9.0585 9.2449 9.2449 9.3249 9.3249 9.4396 9.4396 9.7730 9.7730 10.1452 10.1452 10.6683 10.6683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12216 PWs) bands (ev): -5.8073 -5.8073 -5.3667 -5.3667 -5.2937 -5.2937 -5.2607 -5.2607 -5.1522 -5.1522 -5.0771 -5.0771 -4.9993 -4.9993 -4.9724 -4.9724 -4.9090 -4.9090 -4.8517 -4.8517 -4.8384 -4.8384 -4.7543 -4.7543 -4.6341 -4.6341 -4.5172 -4.5172 -2.9083 -2.9083 -2.8865 -2.8865 -2.8155 -2.8155 -2.8118 -2.8118 -2.7881 -2.7881 -2.7667 -2.7667 -2.7164 -2.7164 -2.6937 -2.6937 -2.6620 -2.6620 -2.6506 -2.6506 -2.6135 -2.6135 -2.5406 -2.5406 0.6783 0.6783 0.9003 0.9003 1.3254 1.3254 2.3532 2.3532 3.0430 3.0430 3.1388 3.1388 3.3829 3.3829 3.4666 3.4666 3.7977 3.7977 3.9153 3.9153 4.1775 4.1775 4.2599 4.2599 4.6160 4.6160 4.7987 4.7987 4.9686 4.9686 5.4611 5.4611 5.5666 5.5666 5.5986 5.5986 5.6448 5.6448 5.8404 5.8404 6.0026 6.0026 6.0183 6.0183 8.5332 8.5332 8.6890 8.6890 8.8228 8.8228 9.0464 9.0464 9.2144 9.2144 9.2866 9.2866 9.4630 9.4630 9.5778 9.5778 9.8764 9.8764 10.5075 10.5075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1232 ( 12232 PWs) bands (ev): -5.7875 -5.7875 -5.4085 -5.4085 -5.3001 -5.3001 -5.2539 -5.2539 -5.1383 -5.1383 -5.0847 -5.0847 -5.0123 -5.0123 -4.9614 -4.9614 -4.9168 -4.9168 -4.8558 -4.8558 -4.8367 -4.8367 -4.7284 -4.7284 -4.6320 -4.6320 -4.5150 -4.5150 -2.9063 -2.9063 -2.8833 -2.8833 -2.8172 -2.8172 -2.8099 -2.8099 -2.7916 -2.7916 -2.7677 -2.7677 -2.7160 -2.7160 -2.6946 -2.6946 -2.6638 -2.6638 -2.6507 -2.6507 -2.6124 -2.6124 -2.5397 -2.5397 0.5122 0.5122 1.0722 1.0722 1.4918 1.4918 2.0497 2.0497 3.0987 3.0987 3.2312 3.2312 3.3194 3.3194 3.5364 3.5364 3.6957 3.6957 3.9913 3.9913 4.2160 4.2160 4.3680 4.3680 4.4708 4.4708 4.8512 4.8512 5.0514 5.0514 5.3750 5.3750 5.4409 5.4409 5.5510 5.5510 5.6212 5.6212 5.7659 5.7659 5.9897 5.9897 6.3008 6.3008 8.3394 8.3394 8.6410 8.6410 8.8709 8.8709 9.0432 9.0432 9.1574 9.1574 9.2619 9.2619 9.5331 9.5331 9.7567 9.7567 10.1592 10.1592 10.3479 10.3479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1585-0.0208 ( 12232 PWs) bands (ev): -5.7570 -5.7570 -5.3971 -5.3971 -5.2950 -5.2950 -5.2111 -5.2111 -5.1815 -5.1815 -5.1069 -5.1069 -5.0310 -5.0310 -4.9616 -4.9616 -4.9060 -4.9060 -4.8659 -4.8659 -4.8166 -4.8166 -4.7349 -4.7349 -4.6522 -4.6522 -4.5405 -4.5405 -2.9089 -2.9089 -2.8852 -2.8852 -2.8189 -2.8189 -2.8100 -2.8100 -2.7842 -2.7842 -2.7710 -2.7710 -2.7136 -2.7136 -2.6967 -2.6967 -2.6702 -2.6702 -2.6498 -2.6498 -2.6072 -2.6072 -2.5520 -2.5520 0.8887 0.8887 1.0530 1.0530 1.3310 1.3310 1.9106 1.9106 2.9350 2.9350 3.0908 3.0908 3.4269 3.4269 3.7328 3.7328 3.8888 3.8888 3.9513 3.9513 4.1847 4.1847 4.3260 4.3260 4.5062 4.5062 4.7566 4.7566 4.8507 4.8507 5.0302 5.0302 5.2061 5.2061 5.5444 5.5444 5.7450 5.7450 6.1829 6.1829 6.2347 6.2347 6.4312 6.4312 8.4384 8.4384 8.6355 8.6355 8.7924 8.7924 8.9110 8.9110 9.1507 9.1507 9.2577 9.2577 9.3475 9.3475 9.8248 9.8248 10.1029 10.1029 10.3731 10.3731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1585 0.1024 ( 12228 PWs) bands (ev): -5.7576 -5.7576 -5.3824 -5.3824 -5.2847 -5.2847 -5.2216 -5.2216 -5.1890 -5.1890 -5.1133 -5.1133 -5.0242 -5.0242 -4.9697 -4.9697 -4.9079 -4.9079 -4.8694 -4.8694 -4.8467 -4.8467 -4.7157 -4.7157 -4.6334 -4.6334 -4.5420 -4.5420 -2.9065 -2.9065 -2.8846 -2.8846 -2.8191 -2.8191 -2.8122 -2.8122 -2.7836 -2.7836 -2.7698 -2.7698 -2.7143 -2.7143 -2.6978 -2.6978 -2.6712 -2.6712 -2.6487 -2.6487 -2.6034 -2.6034 -2.5561 -2.5561 0.7672 0.7672 1.1826 1.1826 1.3654 1.3654 1.9355 1.9355 2.9776 2.9776 3.1652 3.1652 3.3829 3.3829 3.5280 3.5280 3.7961 3.7961 3.9030 3.9030 4.0749 4.0749 4.2786 4.2786 4.5343 4.5343 4.8082 4.8082 5.0113 5.0113 5.1808 5.1808 5.3916 5.3916 5.6136 5.6136 5.7310 5.7310 5.9371 5.9371 6.0645 6.0645 6.5571 6.5571 8.2729 8.2729 8.6916 8.6916 8.9004 8.9004 9.1080 9.1080 9.2301 9.2301 9.3158 9.3158 9.5171 9.5171 9.7866 9.7866 9.8688 9.8688 10.3612 10.3612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1585-0.1440 ( 12243 PWs) bands (ev): -5.7469 -5.7469 -5.4085 -5.4085 -5.2907 -5.2907 -5.2184 -5.2184 -5.1775 -5.1775 -5.1163 -5.1163 -5.0285 -5.0285 -4.9611 -4.9611 -4.9038 -4.9038 -4.8671 -4.8671 -4.8461 -4.8461 -4.7123 -4.7123 -4.6402 -4.6402 -4.5391 -4.5391 -2.9066 -2.9066 -2.8834 -2.8834 -2.8196 -2.8196 -2.8103 -2.8103 -2.7872 -2.7872 -2.7690 -2.7690 -2.7144 -2.7144 -2.6976 -2.6976 -2.6716 -2.6716 -2.6490 -2.6490 -2.6062 -2.6062 -2.5528 -2.5528 0.7407 0.7407 1.2680 1.2680 1.5126 1.5126 1.6105 1.6105 2.9614 2.9614 3.1889 3.1889 3.5015 3.5015 3.5933 3.5933 3.7597 3.7597 3.9497 3.9497 4.1393 4.1393 4.3342 4.3342 4.6162 4.6162 4.7881 4.7881 4.9996 4.9996 5.1155 5.1155 5.2114 5.2114 5.4614 5.4614 5.5701 5.5701 6.0789 6.0789 6.2440 6.2440 6.5153 6.5153 8.3228 8.3228 8.6919 8.6919 8.8321 8.8321 8.9933 8.9933 9.2112 9.2112 9.2684 9.2684 9.4604 9.4604 9.7952 9.7952 10.1630 10.1630 10.3831 10.3831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12266 PWs) bands (ev): -5.3549 -5.3549 -5.3052 -5.3052 -5.2860 -5.2860 -5.1816 -5.1816 -5.1461 -5.1461 -5.1160 -5.1160 -4.9862 -4.9862 -4.9472 -4.9472 -4.8922 -4.8922 -4.8452 -4.8452 -4.7564 -4.7564 -4.6635 -4.6635 -4.4594 -4.4594 -4.4248 -4.4248 -2.8926 -2.8926 -2.8753 -2.8753 -2.8183 -2.8183 -2.7999 -2.7999 -2.7709 -2.7709 -2.7658 -2.7658 -2.6786 -2.6786 -2.6616 -2.6616 -2.6370 -2.6370 -2.6161 -2.6161 -2.5386 -2.5386 -2.5191 -2.5191 1.4121 1.4121 1.7292 1.7292 1.7579 1.7579 1.8606 1.8606 2.6255 2.6255 2.8165 2.8165 3.4134 3.4134 3.4594 3.4594 3.8254 3.8254 4.0308 4.0308 4.0428 4.0428 4.0576 4.0576 4.1472 4.1472 4.3704 4.3704 4.7453 4.7453 4.7660 4.7660 4.8206 4.8206 5.3216 5.3216 5.6470 5.6470 5.9077 5.9077 6.0358 6.0358 6.1199 6.1199 8.2315 8.2315 8.4095 8.4095 8.5481 8.5481 8.7720 8.7720 8.9493 8.9493 9.0121 9.0121 9.2900 9.2900 9.4630 9.4630 9.6634 9.6634 9.7268 9.7268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1232 ( 12260 PWs) bands (ev): -5.3613 -5.3613 -5.3036 -5.3036 -5.2815 -5.2815 -5.1821 -5.1821 -5.1346 -5.1346 -5.1141 -5.1141 -4.9941 -4.9941 -4.9592 -4.9592 -4.8932 -4.8932 -4.8450 -4.8450 -4.7422 -4.7422 -4.6699 -4.6699 -4.4656 -4.4656 -4.4186 -4.4186 -2.8900 -2.8900 -2.8805 -2.8805 -2.8145 -2.8145 -2.8017 -2.8017 -2.7716 -2.7716 -2.7602 -2.7602 -2.6793 -2.6793 -2.6616 -2.6616 -2.6366 -2.6366 -2.6175 -2.6175 -2.5422 -2.5422 -2.5182 -2.5182 1.4519 1.4519 1.6241 1.6241 1.7171 1.7171 1.9631 1.9631 2.6954 2.6954 2.8761 2.8761 3.2286 3.2286 3.5538 3.5538 3.6740 3.6740 3.8624 3.8624 3.9244 3.9244 4.1555 4.1555 4.3713 4.3713 4.5756 4.5756 4.6376 4.6376 4.7429 4.7429 5.1332 5.1332 5.2361 5.2361 5.5902 5.5902 5.7382 5.7382 5.9939 5.9939 6.0793 6.0793 8.2534 8.2534 8.3501 8.3501 8.4767 8.4767 8.7105 8.7105 8.9427 8.9427 9.1613 9.1613 9.3525 9.3525 9.4116 9.4116 9.8366 9.8366 9.9678 9.9678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1585-0.0208 ( 12256 PWs) bands (ev): -5.4179 -5.4179 -5.3620 -5.3620 -5.2067 -5.2067 -5.1674 -5.1674 -5.1252 -5.1252 -5.0784 -5.0784 -4.9865 -4.9865 -4.9231 -4.9231 -4.8868 -4.8868 -4.8578 -4.8578 -4.7653 -4.7653 -4.6716 -4.6716 -4.4859 -4.4859 -4.4259 -4.4259 -2.8927 -2.8927 -2.8742 -2.8742 -2.8191 -2.8191 -2.8003 -2.8003 -2.7732 -2.7732 -2.7638 -2.7638 -2.6913 -2.6913 -2.6758 -2.6758 -2.6260 -2.6260 -2.6153 -2.6153 -2.5452 -2.5452 -2.5090 -2.5090 1.2348 1.2348 1.4314 1.4314 1.9559 1.9559 2.0219 2.0219 2.8492 2.8492 2.9777 2.9777 3.1607 3.1607 3.6217 3.6217 3.7473 3.7473 3.9371 3.9371 4.1397 4.1397 4.3032 4.3032 4.4411 4.4411 4.5891 4.5891 4.6599 4.6599 4.7688 4.7688 5.0518 5.0518 5.2502 5.2502 5.3877 5.3877 5.4413 5.4413 5.6346 5.6346 5.8444 5.8444 8.1921 8.1921 8.3501 8.3501 8.5094 8.5094 8.8796 8.8796 8.9932 8.9932 9.1168 9.1168 9.2521 9.2521 9.5348 9.5348 9.6911 9.6911 9.7959 9.7959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1585 0.1024 ( 12262 PWs) bands (ev): -5.4230 -5.4230 -5.3377 -5.3377 -5.2367 -5.2367 -5.2084 -5.2084 -5.0893 -5.0893 -5.0289 -5.0289 -4.9922 -4.9922 -4.9525 -4.9525 -4.8835 -4.8835 -4.8574 -4.8574 -4.7681 -4.7681 -4.6735 -4.6735 -4.4710 -4.4710 -4.4377 -4.4377 -2.8937 -2.8937 -2.8836 -2.8836 -2.8135 -2.8135 -2.8000 -2.8000 -2.7668 -2.7668 -2.7599 -2.7599 -2.6927 -2.6927 -2.6744 -2.6744 -2.6278 -2.6278 -2.6166 -2.6166 -2.5443 -2.5443 -2.5138 -2.5138 1.2446 1.2446 1.3437 1.3437 1.8495 1.8495 2.2733 2.2733 2.9355 2.9355 3.0104 3.0104 3.2039 3.2039 3.4914 3.4914 3.8391 3.8391 3.9491 3.9491 4.0290 4.0290 4.1774 4.1774 4.4179 4.4179 4.5346 4.5346 4.6099 4.6099 4.7104 4.7104 4.9627 4.9627 5.1685 5.1685 5.4302 5.4302 5.5189 5.5189 5.7769 5.7769 6.0447 6.0447 8.1501 8.1501 8.3495 8.3495 8.5161 8.5161 8.6076 8.6076 8.8669 8.8669 9.0894 9.0894 9.4780 9.4780 9.5413 9.5413 9.7880 9.7880 10.0450 10.0450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1585-0.1440 ( 12253 PWs) bands (ev): -5.4282 -5.4282 -5.3397 -5.3397 -5.2117 -5.2117 -5.1994 -5.1994 -5.1089 -5.1089 -5.0521 -5.0521 -4.9980 -4.9980 -4.9398 -4.9398 -4.8799 -4.8799 -4.8558 -4.8558 -4.7581 -4.7581 -4.6771 -4.6771 -4.4873 -4.4873 -4.4242 -4.4242 -2.8916 -2.8916 -2.8822 -2.8822 -2.8134 -2.8134 -2.8002 -2.8002 -2.7694 -2.7694 -2.7605 -2.7605 -2.6921 -2.6921 -2.6750 -2.6750 -2.6276 -2.6276 -2.6169 -2.6169 -2.5461 -2.5461 -2.5117 -2.5117 1.2700 1.2700 1.3541 1.3541 1.8094 1.8094 2.2835 2.2835 2.8278 2.8278 3.0273 3.0273 3.3186 3.3186 3.4234 3.4234 3.7050 3.7050 3.8723 3.8723 4.1461 4.1461 4.2783 4.2783 4.4311 4.4311 4.5031 4.5031 4.7317 4.7317 4.8312 4.8312 5.0156 5.0156 5.1160 5.1160 5.4074 5.4074 5.5176 5.5176 5.7657 5.7657 5.8600 5.8600 8.1017 8.1017 8.2909 8.2909 8.5093 8.5093 8.6228 8.6228 8.9808 8.9808 9.1808 9.1808 9.4668 9.4668 9.6103 9.6103 9.7291 9.7291 9.8832 9.8832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4688 ev ! total energy = -611.88226816 Ry Harris-Foulkes estimate = -611.88226817 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.53585024 Ry hartree contribution = 124.99329899 Ry xc contribution = -172.22203690 Ry ewald contribution = -437.11768001 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file ZrTl2S3.save init_run : 4.23s CPU 4.40s WALL ( 1 calls) electrons : 217.12s CPU 219.50s WALL ( 1 calls) Called by init_run: wfcinit : 2.94s CPU 3.01s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 181.46s CPU 183.30s WALL ( 29 calls) sum_band : 31.57s CPU 31.98s WALL ( 29 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 29 calls) v_h : 0.00s CPU 0.01s WALL ( 29 calls) v_xc : 0.12s CPU 0.12s WALL ( 29 calls) newd : 3.76s CPU 3.79s WALL ( 29 calls) mix_rho : 0.14s CPU 0.14s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.44s WALL ( 885 calls) cegterg : 173.27s CPU 174.91s WALL ( 435 calls) Called by sum_band: sum_band:bec : 5.26s CPU 5.24s WALL ( 435 calls) addusdens : 1.48s CPU 1.48s WALL ( 29 calls) Called by *egterg: h_psi : 114.84s CPU 116.49s WALL ( 1598 calls) s_psi : 10.30s CPU 10.23s WALL ( 1598 calls) g_psi : 0.17s CPU 0.15s WALL ( 1148 calls) cdiaghg : 33.15s CPU 33.20s WALL ( 1568 calls) cegterg:over : 6.62s CPU 6.66s WALL ( 1148 calls) cegterg:upda : 4.10s CPU 4.15s WALL ( 1148 calls) cegterg:last : 2.23s CPU 2.19s WALL ( 450 calls) cdiaghg:chol : 1.61s CPU 1.54s WALL ( 1568 calls) cdiaghg:inve : 1.00s CPU 1.06s WALL ( 1568 calls) cdiaghg:para : 2.24s CPU 2.21s WALL ( 3136 calls) Called by h_psi: h_psi:vloc : 93.05s CPU 94.46s WALL ( 1598 calls) h_psi:vnl : 21.58s CPU 21.79s WALL ( 1598 calls) add_vuspsi : 11.50s CPU 11.59s WALL ( 1598 calls) General routines calbec : 14.34s CPU 14.49s WALL ( 2033 calls) fft : 0.32s CPU 0.34s WALL ( 893 calls) ffts : 0.09s CPU 0.10s WALL ( 232 calls) fftw : 108.73s CPU 110.21s WALL ( 579828 calls) interpolate : 0.18s CPU 0.19s WALL ( 232 calls) Parallel routines fft_scatter : 64.83s CPU 66.00s WALL ( 580953 calls) PWSCF : 3m47.15s CPU 3m51.98s WALL This run was terminated on: 9:12:26 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=