Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:23:54 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 23 6 4317 1133 174 Max 56 24 7 4328 1172 187 Sum 1777 745 211 138309 36771 5747 bravais-lattice index = 14 lattice parameter (alat) = 7.8613 a.u. unit-cell volume = 964.8553 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.861260 celldm(2)= 1.000000 celldm(3)= 2.293269 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.293269 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.436059 ) PseudoPot. # 1 for S read from file: /home/autes/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 Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7644231 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7644231 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7644231 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7644231 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1453529), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1453529), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1453529), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1453529), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1453529), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1453529), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1453529), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1453529), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1453529), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1453529), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1453529), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1453529), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1453529), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1453529), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1453529), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 138309 G-vectors FFT dimensions: ( 54, 54, 120) Smooth grid: 36771 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 296, 64) NL pseudopotentials 0.46 Mb ( 148, 204) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4319) G-vector shells 0.01 Mb ( 1869) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 296, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 53.99966, renormalised to 54.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 52.6 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.94E-04, avg # of iterations = 3.4 total cpu time spent up to now is 18.0 secs total energy = -361.70393802 Ry Harris-Foulkes estimate = -361.85673761 Ry estimated scf accuracy < 0.35827174 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.4 secs total energy = -361.74769337 Ry Harris-Foulkes estimate = -361.75535755 Ry estimated scf accuracy < 0.02531531 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 5.0 total cpu time spent up to now is 33.4 secs total energy = -361.75906447 Ry Harris-Foulkes estimate = -361.76047541 Ry estimated scf accuracy < 0.00720964 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 1.1 total cpu time spent up to now is 38.1 secs total energy = -361.75923910 Ry Harris-Foulkes estimate = -361.75954998 Ry estimated scf accuracy < 0.00224114 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 3.3 total cpu time spent up to now is 44.4 secs total energy = -361.75942808 Ry Harris-Foulkes estimate = -361.75958371 Ry estimated scf accuracy < 0.00036727 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.80E-07, avg # of iterations = 2.6 total cpu time spent up to now is 50.8 secs total energy = -361.75944703 Ry Harris-Foulkes estimate = -361.75948585 Ry estimated scf accuracy < 0.00009547 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 3.0 total cpu time spent up to now is 57.0 secs total energy = -361.75945639 Ry Harris-Foulkes estimate = -361.75946373 Ry estimated scf accuracy < 0.00001221 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 4.0 total cpu time spent up to now is 66.4 secs total energy = -361.75946486 Ry Harris-Foulkes estimate = -361.75946954 Ry estimated scf accuracy < 0.00000919 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 72.1 secs total energy = -361.75946613 Ry Harris-Foulkes estimate = -361.75946616 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 81.6 secs total energy = -361.75946651 Ry Harris-Foulkes estimate = -361.75946650 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-11, avg # of iterations = 3.5 total cpu time spent up to now is 89.2 secs total energy = -361.75946652 Ry Harris-Foulkes estimate = -361.75946653 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-11, avg # of iterations = 2.0 total cpu time spent up to now is 95.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4615 PWs) bands (ev): -5.6592 -5.6592 -4.9043 -4.9043 -4.8977 -4.8977 -0.2306 -0.2306 -0.1591 -0.1591 -0.1206 -0.1206 0.0899 0.0899 0.1490 0.1490 0.1659 0.1659 1.1539 1.1539 1.2119 1.2119 1.5947 1.5947 1.7268 1.7268 1.7505 1.7505 1.8657 1.8657 1.9162 1.9162 1.9753 1.9753 2.0054 2.0054 3.1464 3.1464 3.2145 3.2145 5.7745 5.7745 5.8989 5.8989 5.9803 5.9803 6.5670 6.5670 6.6836 6.6836 7.0418 7.0418 7.0586 7.0586 7.3484 7.3484 9.6603 9.6603 9.6822 9.6822 12.0894 12.0894 12.1250 12.1250 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1454 ( 4598 PWs) bands (ev): -5.5578 -5.5546 -5.2764 -5.2706 -4.6164 -4.6132 -0.2674 -0.2616 -0.2188 -0.1889 -0.0627 -0.0389 0.0431 0.0957 0.1334 0.1558 0.1694 0.1707 0.9215 0.9486 1.4254 1.4941 1.5666 1.6009 1.6518 1.6719 1.7723 1.8251 1.8270 1.8332 1.8768 1.9277 1.9610 1.9844 2.0288 2.0355 2.8902 2.9231 3.8586 3.9056 4.9343 4.9599 5.8992 5.9436 6.0327 6.0779 6.2439 6.2677 6.8424 6.8433 7.2158 7.2924 7.2986 7.3751 7.6997 7.7480 8.7850 8.8186 10.3287 10.4096 11.2067 11.3003 12.8733 12.8869 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 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4600 PWs) bands (ev): -5.5767 -5.5762 -4.8932 -4.8905 -4.8674 -4.8652 -0.2561 -0.1858 -0.1694 -0.1310 -0.0906 -0.0734 0.0777 0.1203 0.1411 0.1514 0.1789 0.1824 1.1213 1.2166 1.2311 1.3060 1.5691 1.6198 1.7143 1.7336 1.7666 1.7740 1.8444 1.8551 1.9072 1.9240 1.9548 1.9935 2.0392 2.0596 3.1659 3.1789 3.2905 3.3052 4.7223 4.7396 5.7001 5.7601 5.8760 5.8888 6.3817 6.4098 6.6671 6.6807 6.9312 6.9398 7.2541 7.2814 7.6561 7.6813 9.6594 9.6982 9.9772 10.0157 11.5453 11.6261 11.8812 11.8949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1454 ( 4571 PWs) bands (ev): -5.4834 -5.4802 -5.2185 -5.2126 -4.6276 -4.6243 -0.2516 -0.2293 -0.1729 -0.1533 -0.0745 -0.0088 0.0457 0.0906 0.1429 0.1579 0.1859 0.1896 1.0039 1.0432 1.4200 1.4443 1.5544 1.6165 1.6601 1.6900 1.7787 1.8003 1.8289 1.8379 1.8829 1.9294 1.9668 1.9955 2.0518 2.0592 2.9075 2.9467 3.7851 3.8356 4.6112 4.6404 5.6056 5.6291 5.8428 5.9507 6.1850 6.2614 6.5273 6.5577 6.8416 6.9284 7.1398 7.1839 8.3929 8.4214 9.2356 9.2585 10.0979 10.1147 11.3704 11.4028 12.3859 12.4901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4584 PWs) bands (ev): -5.3638 -5.3627 -4.8728 -4.8689 -4.7827 -4.7787 -0.2403 -0.1966 -0.1259 -0.0651 -0.0300 -0.0131 0.1004 0.1289 0.1530 0.1687 0.2454 0.2584 1.1547 1.2020 1.3394 1.4426 1.5704 1.6000 1.6951 1.7688 1.7882 1.8190 1.8262 1.8567 1.9221 1.9484 1.9617 2.0380 2.1068 2.1481 3.0521 3.0613 3.5481 3.5822 3.8021 3.8433 5.0369 5.0751 5.5656 5.5803 5.7385 5.7918 6.1639 6.2002 6.8844 6.9141 7.2774 7.3091 8.3103 8.4048 9.2666 9.2821 10.1129 10.1914 11.2627 11.3368 12.3193 12.4334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1454 ( 4596 PWs) bands (ev): -5.3001 -5.2975 -5.0636 -5.0583 -4.6546 -4.6511 -0.2335 -0.2015 -0.1215 -0.0778 0.0025 0.0216 0.0543 0.0935 0.1337 0.1690 0.2742 0.2901 1.1661 1.2205 1.3679 1.4137 1.5469 1.6188 1.6655 1.7368 1.7828 1.8042 1.8292 1.8620 1.9034 1.9518 1.9911 2.0328 2.1327 2.1496 2.9299 2.9888 3.4323 3.4763 4.0686 4.0831 5.0375 5.0723 5.5542 5.6543 5.8085 5.8797 6.2047 6.2502 6.6238 6.6669 7.0358 7.0880 8.8128 8.8776 9.2358 9.2663 9.9327 9.9471 11.4085 11.5112 12.3259 12.4678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4604 PWs) bands (ev): -5.1319 -5.1303 -4.8471 -4.8431 -4.6949 -4.6914 -0.2233 -0.1980 -0.0667 -0.0330 -0.0178 0.0096 0.1004 0.1376 0.1539 0.1820 0.4257 0.4313 1.1622 1.1943 1.3318 1.3583 1.6152 1.6576 1.6892 1.8020 1.8175 1.8468 1.8694 1.8901 1.9073 1.9564 2.1195 2.1520 2.1977 2.2590 2.7707 2.7788 3.3008 3.3450 3.7574 3.8258 4.5071 4.5559 5.0650 5.1173 5.2944 5.3507 6.1700 6.1818 6.7914 6.8196 7.2381 7.2477 7.6075 7.6541 9.4240 9.4498 10.0221 10.0443 11.2350 11.3816 11.7567 12.0066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1454 ( 4600 PWs) bands (ev): -5.1102 -5.1086 -4.8964 -4.8931 -4.6673 -4.6644 -0.2333 -0.2098 -0.0940 -0.0431 0.0074 0.0521 0.0870 0.1156 0.1668 0.1929 0.4227 0.4445 1.1228 1.1332 1.4101 1.4732 1.5918 1.6131 1.7006 1.7361 1.7841 1.7933 1.8970 1.9207 1.9446 1.9885 2.0721 2.0857 2.3302 2.3599 2.8264 2.8457 3.3692 3.4067 3.5446 3.5766 4.1797 4.2146 5.2719 5.2996 5.6116 5.6611 6.2460 6.3285 6.6181 6.6747 6.8979 6.9791 8.2419 8.2818 8.7247 8.7445 10.4073 10.4514 10.7731 10.8752 12.4337 12.6965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4574 PWs) bands (ev): -5.0359 -5.0359 -4.8213 -4.8213 -4.6594 -4.6594 -0.2058 -0.2058 -0.0421 -0.0421 0.0259 0.0259 0.0932 0.0932 0.1668 0.1668 0.5287 0.5287 1.1760 1.1760 1.2597 1.2597 1.6522 1.6522 1.7333 1.7333 1.8465 1.8465 1.8822 1.8822 1.9447 1.9447 2.1643 2.1643 2.5300 2.5300 2.6677 2.6677 3.1390 3.1390 3.5481 3.5481 4.4563 4.4563 4.9251 4.9251 5.1653 5.1653 6.4272 6.4272 6.7566 6.7566 7.0355 7.0355 7.3431 7.3431 9.3143 9.3143 9.8545 9.8545 11.3228 11.3228 11.6828 11.6828 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1454 ( 4616 PWs) bands (ev): -5.0278 -5.0264 -4.8401 -4.8374 -4.6517 -4.6503 -0.2263 -0.2072 -0.1111 -0.0877 0.0066 0.0222 0.1160 0.1330 0.2843 0.2883 0.4447 0.4736 1.0276 1.0682 1.4021 1.4689 1.6265 1.6797 1.7160 1.7350 1.8212 1.8465 1.9056 1.9441 2.0032 2.0485 2.0977 2.1439 2.3079 2.3367 2.7720 2.7769 3.0263 3.0853 3.7165 3.7566 4.1325 4.1451 5.1164 5.1711 5.4506 5.4976 5.8495 5.9103 6.6990 6.7377 6.9138 6.9969 8.0504 8.0631 8.5459 8.5988 10.4078 10.4876 10.9645 10.9985 12.0737 12.4424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4606 PWs) bands (ev): -5.4283 -5.4274 -4.8737 -4.8701 -4.8134 -4.8095 -0.2404 -0.1738 -0.1632 -0.0743 -0.0470 -0.0259 0.0953 0.1144 0.1682 0.1724 0.2066 0.2154 1.1606 1.2398 1.2727 1.4187 1.5345 1.6134 1.7012 1.7517 1.7866 1.7913 1.8367 1.8672 1.9224 1.9254 1.9632 2.0214 2.0880 2.1286 3.1309 3.1375 3.4619 3.4667 4.0306 4.0653 5.2668 5.3449 5.4259 5.4441 6.0185 6.0321 6.4926 6.5060 6.5848 6.6163 7.3138 7.3160 8.5467 8.5724 9.5147 9.5244 9.7218 9.7546 11.6797 11.7853 12.0423 12.0433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1454 ( 4576 PWs) bands (ev): -5.3487 -5.3450 -5.1225 -5.1160 -4.6419 -4.6385 -0.2260 -0.1914 -0.1479 -0.1147 -0.0156 0.0120 0.0672 0.0904 0.1432 0.1656 0.2315 0.2398 1.1189 1.1759 1.3710 1.4655 1.5162 1.5916 1.6810 1.7349 1.7732 1.8098 1.8324 1.8640 1.9001 1.9359 1.9728 2.0005 2.1126 2.1290 2.9688 3.0130 3.6643 3.7074 3.9726 4.0013 5.3322 5.3916 5.5217 5.5495 5.9844 6.0406 6.3742 6.4308 6.6811 6.6960 6.8997 6.9270 8.9827 9.0116 9.4274 9.4630 9.7171 9.7530 11.6724 11.7672 12.0835 12.1305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4599 PWs) bands (ev): -5.2004 -5.1992 -4.8458 -4.8415 -4.7354 -4.7306 -0.2145 -0.1784 -0.1077 -0.0582 -0.0161 0.0341 0.0977 0.1162 0.2119 0.2234 0.3162 0.3237 1.1998 1.2396 1.3539 1.4263 1.5263 1.6024 1.7199 1.7698 1.7950 1.8313 1.8753 1.8900 1.9497 1.9737 2.0190 2.0988 2.1521 2.2066 2.8880 2.9146 3.5156 3.5554 3.6010 3.6462 4.7948 4.8223 5.0604 5.0885 5.5631 5.6049 5.9073 5.9212 6.3949 6.4253 7.4242 7.4510 8.3005 8.3554 9.5560 9.5975 9.9669 9.9852 11.4636 11.6243 11.8753 12.0960 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 0.9405 0.6875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1454 ( 4596 PWs) bands (ev): -5.1575 -5.1548 -4.9594 -4.9539 -4.6655 -4.6618 -0.2102 -0.1780 -0.1098 -0.0554 0.0093 0.0338 0.0851 0.1168 0.1510 0.1894 0.3586 0.3686 1.2148 1.2475 1.3609 1.4562 1.5192 1.5694 1.7124 1.7342 1.7730 1.7993 1.8902 1.8975 1.9406 1.9725 2.0135 2.0444 2.2690 2.2836 2.9178 2.9878 3.4064 3.4428 3.5958 3.6369 4.6319 4.6632 5.0271 5.0572 5.5877 5.6351 6.3254 6.3608 6.5961 6.6417 6.8318 6.8528 8.8162 8.8538 9.2470 9.2615 9.7560 9.7896 11.4155 11.4751 12.2497 12.4923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4593 PWs) bands (ev): -5.0296 -5.0286 -4.8160 -4.8128 -4.6806 -4.6775 -0.1998 -0.1828 -0.0608 -0.0473 0.0010 0.0390 0.1023 0.1508 0.1950 0.2078 0.4678 0.4742 1.1893 1.2368 1.2934 1.3120 1.6047 1.6347 1.7074 1.7705 1.8113 1.8637 1.9046 1.9379 1.9657 1.9870 2.1153 2.1277 2.3721 2.3943 2.7237 2.7419 3.2248 3.2503 3.6385 3.6901 4.1046 4.1436 4.9991 5.0070 5.2791 5.2998 6.0499 6.0695 6.2768 6.3224 7.2499 7.3048 7.7345 7.7743 9.6343 9.6790 9.9406 9.9817 11.3303 11.4435 11.6477 11.7859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1454 ( 4600 PWs) bands (ev): -5.0167 -5.0149 -4.8447 -4.8402 -4.6662 -4.6630 -0.2017 -0.1815 -0.0877 -0.0555 -0.0091 0.0283 0.1151 0.1430 0.2359 0.2481 0.4433 0.4630 1.1236 1.1479 1.4040 1.4587 1.5931 1.6128 1.6835 1.7232 1.8000 1.8274 1.9184 1.9420 1.9799 2.0222 2.0869 2.1008 2.3952 2.4218 2.7961 2.8424 3.1746 3.2287 3.6819 3.7133 4.0339 4.0631 4.8136 4.8274 5.2695 5.2980 6.1699 6.2021 6.4707 6.4992 6.9322 6.9883 8.3276 8.3559 8.9099 8.9548 10.1690 10.2057 11.0820 11.1630 12.2727 12.5852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4604 PWs) bands (ev): -5.0234 -5.0227 -4.8019 -4.7972 -4.7086 -4.7032 -0.1843 -0.1544 -0.0898 -0.0614 0.0064 0.0449 0.1152 0.1547 0.2955 0.3219 0.3381 0.3729 1.2368 1.2563 1.3527 1.4308 1.5089 1.5639 1.7285 1.7672 1.8029 1.9051 1.9218 1.9490 1.9773 2.0042 2.1558 2.1856 2.2077 2.2163 2.7894 2.8463 3.2810 3.3573 3.4278 3.4566 4.5846 4.5908 4.6980 4.7186 5.1935 5.1997 5.8058 5.8703 5.9184 5.9559 7.4272 7.4626 8.5221 8.5567 9.1650 9.2101 10.1748 10.1770 11.5674 11.5782 12.0604 12.0851 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 0.9270 0.4847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1454 ( 4593 PWs) bands (ev): -4.9970 -4.9932 -4.8663 -4.8592 -4.6730 -4.6688 -0.1698 -0.1360 -0.0943 -0.0547 -0.0133 0.0146 0.1385 0.1566 0.2503 0.2680 0.3891 0.4027 1.2495 1.3048 1.3405 1.4331 1.5227 1.5677 1.6785 1.7186 1.8206 1.8472 1.8808 1.9062 1.9906 2.0227 2.0957 2.1107 2.3407 2.3601 2.8815 3.0133 3.1427 3.2559 3.5033 3.5591 4.3229 4.3537 4.6057 4.6303 5.3752 5.4247 5.6863 5.7034 6.3411 6.3762 7.0009 7.0252 8.8152 8.8400 9.2469 9.2653 9.8897 9.9265 11.6545 11.7432 12.1002 12.3284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4590 PWs) bands (ev): -4.9460 -4.9460 -4.7711 -4.7681 -4.7089 -4.7049 -0.1641 -0.1532 -0.0762 -0.0503 0.0088 0.0149 0.2111 0.2299 0.2417 0.2739 0.3937 0.4154 1.2473 1.2560 1.3610 1.3802 1.5103 1.5327 1.7794 1.7880 1.8271 1.9024 1.9340 1.9624 2.0238 2.0481 2.0955 2.1324 2.2841 2.3035 2.8359 2.8861 3.1944 3.2657 3.4391 3.4919 4.1158 4.1176 4.6908 4.6911 4.8245 4.8340 5.9384 5.9498 6.1232 6.1400 7.2616 7.2906 8.4547 8.4681 9.5021 9.5082 9.5346 9.5480 11.8061 11.8451 12.2549 12.3211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1454 ( 4609 PWs) bands (ev): -4.9250 -4.9212 -4.8264 -4.8194 -4.6783 -4.6748 -0.1518 -0.1282 -0.0730 -0.0515 -0.0329 0.0031 0.1850 0.1946 0.2945 0.3208 0.3769 0.3939 1.2441 1.2976 1.3890 1.4385 1.5050 1.5239 1.7065 1.7723 1.7973 1.8485 1.9014 1.9058 2.0163 2.0694 2.1670 2.1985 2.2713 2.3057 2.8412 2.9565 3.1650 3.2573 3.3437 3.3967 4.2603 4.2861 4.7233 4.7685 4.9896 5.0106 5.4905 5.5485 6.2854 6.3248 6.8743 6.9074 8.8042 8.8368 9.3097 9.3489 9.9689 9.9995 11.7180 11.8603 12.0544 12.3594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1454 ( 4571 PWs) bands (ev): -5.4810 -5.4775 -5.2235 -5.2172 -4.6250 -4.6217 -0.2524 -0.2315 -0.1704 -0.1601 -0.0745 -0.0039 0.0483 0.0927 0.1385 0.1565 0.1832 0.1901 0.9943 1.0335 1.4136 1.4848 1.5364 1.6238 1.6605 1.6834 1.7752 1.8147 1.8264 1.8467 1.8864 1.9234 1.9598 1.9908 2.0552 2.0627 2.9218 2.9550 3.8782 3.9185 4.3981 4.4102 5.6526 5.7172 5.9774 6.0389 6.1718 6.2585 6.5536 6.5933 6.8182 6.8703 7.1752 7.1941 8.3014 8.3299 9.1547 9.1910 10.3446 10.3982 11.1131 11.1218 12.4301 12.4810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1454 ( 4596 PWs) bands (ev): -5.2860 -5.2810 -5.0929 -5.0849 -4.6408 -4.6372 -0.2203 -0.1893 -0.1341 -0.1056 -0.0075 0.0138 0.1017 0.1175 0.1530 0.1648 0.2446 0.2533 1.1389 1.1878 1.3647 1.4424 1.5431 1.6014 1.6998 1.7265 1.7749 1.8367 1.8542 1.8804 1.9071 1.9234 1.9786 1.9873 2.1322 2.1599 3.0290 3.0616 3.5252 3.5770 3.8774 3.8908 4.9661 5.0136 5.5750 5.6287 5.7615 5.8129 6.4043 6.4306 6.7552 6.7671 7.0039 7.0610 8.7007 8.8093 9.1814 9.2470 9.7093 9.7455 11.8358 11.8814 12.0607 12.1291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1454 ( 4600 PWs) bands (ev): -5.0957 -5.0912 -4.9303 -4.9229 -4.6515 -4.6479 -0.2087 -0.2014 -0.1011 -0.0772 -0.0215 0.0079 0.1267 0.1405 0.2849 0.3087 0.3263 0.3334 1.1264 1.1866 1.3203 1.4303 1.5950 1.6464 1.7057 1.7372 1.8347 1.8677 1.9197 1.9263 1.9671 1.9754 1.9919 2.0549 2.2090 2.2364 2.8646 2.9065 3.1718 3.2597 3.7855 3.8137 4.4480 4.4753 5.1609 5.3063 5.3834 5.5124 6.0108 6.0301 6.7783 6.7940 6.9912 7.0191 8.1256 8.1792 8.8243 8.9000 10.1999 10.2731 11.3875 11.4605 11.9595 12.2316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1454 ( 4596 PWs) bands (ev): -5.1466 -5.1418 -4.9826 -4.9747 -4.6551 -4.6512 -0.1984 -0.1694 -0.1207 -0.0744 -0.0115 0.0212 0.1088 0.1378 0.2046 0.2270 0.3131 0.3209 1.2280 1.2400 1.3438 1.4211 1.5195 1.6022 1.6997 1.7432 1.7816 1.8394 1.8639 1.9001 1.9484 1.9616 2.0079 2.0400 2.2289 2.2513 2.9913 3.0641 3.3375 3.4260 3.5858 3.6192 4.6082 4.6343 5.1918 5.2554 5.6597 5.7371 6.0299 6.0922 6.4038 6.4701 7.1049 7.1292 8.5547 8.6115 9.3008 9.3450 10.0025 10.0195 11.5247 11.5583 12.0293 12.2432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1454 ( 4600 PWs) bands (ev): -5.0114 -5.0085 -4.8570 -4.8516 -4.6603 -4.6571 -0.1908 -0.1817 -0.0957 -0.0719 -0.0082 -0.0001 0.1321 0.1383 0.3278 0.3349 0.3751 0.3898 1.1100 1.1720 1.3639 1.4729 1.5985 1.6287 1.6989 1.7214 1.8390 1.8534 1.9022 1.9243 1.9947 2.0069 2.1407 2.1779 2.2412 2.2540 2.8124 2.8466 3.1220 3.1970 3.5968 3.6473 4.3433 4.3749 4.9031 4.9973 5.2248 5.2930 5.8022 5.8142 6.3978 6.4520 7.0963 7.1478 8.1901 8.2185 9.0121 9.0619 10.5389 10.5802 11.0245 11.0708 11.9790 12.2796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4617 ev ! total energy = -361.75946655 Ry Harris-Foulkes estimate = -361.75946653 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -45.85230001 Ry hartree contribution = 63.06489435 Ry xc contribution = -111.02131169 Ry ewald contribution = -267.95066620 Ry smearing contrib. (-TS) = -0.00008299 Ry convergence has been achieved in 12 iterations Writing output data file HgS.save init_run : 3.12s CPU 3.71s WALL ( 1 calls) electrons : 88.03s CPU 89.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 1.95s WALL ( 1 calls) potinit : 0.11s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 72.10s CPU 73.34s WALL ( 13 calls) sum_band : 11.51s CPU 11.64s WALL ( 13 calls) v_of_rho : 0.17s CPU 0.21s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.16s CPU 0.18s WALL ( 13 calls) newd : 4.39s CPU 4.41s WALL ( 13 calls) mix_rho : 0.12s CPU 0.16s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.17s WALL ( 675 calls) cegterg : 68.77s CPU 69.90s WALL ( 325 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.13s WALL ( 325 calls) addusdens : 2.00s CPU 2.01s WALL ( 13 calls) Called by *egterg: h_psi : 44.31s CPU 45.32s WALL ( 1331 calls) s_psi : 5.18s CPU 5.20s WALL ( 1331 calls) g_psi : 0.09s CPU 0.08s WALL ( 981 calls) cdiaghg : 13.54s CPU 13.24s WALL ( 1281 calls) cegterg:over : 2.82s CPU 2.63s WALL ( 981 calls) cegterg:upda : 0.93s CPU 1.28s WALL ( 981 calls) cegterg:last : 0.57s CPU 0.71s WALL ( 352 calls) Called by h_psi: h_psi:vloc : 38.13s CPU 38.79s WALL ( 1331 calls) h_psi:vnl : 6.16s CPU 6.47s WALL ( 1331 calls) add_vuspsi : 3.19s CPU 3.61s WALL ( 1331 calls) General routines calbec : 3.94s CPU 3.75s WALL ( 1656 calls) fft : 0.43s CPU 0.50s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 43.44s CPU 42.95s WALL ( 282164 calls) interpolate : 0.13s CPU 0.14s WALL ( 104 calls) Parallel routines fft_scatter : 35.39s CPU 28.56s WALL ( 282665 calls) PWSCF : 1m34.78s CPU 1m38.99s WALL This run was terminated on: 14:25:33 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=