Program PWSCF v.5.4.0 starts on 13Apr2017 at 21:13:31 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 84 38 10 5825 1810 258 Max 85 39 11 5830 1847 265 Sum 6063 2803 765 419565 131633 18753 bravais-lattice index = 14 lattice parameter (alat) = 13.2094 a.u. unit-cell volume = 2929.5280 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 416.0000 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)= 13.209374 celldm(2)= 1.050057 celldm(3)= 1.210426 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.050057 0.000000 ) a(3) = ( 0.000000 0.000000 1.210426 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.952330 -0.000000 ) b(3) = ( 0.000000 0.000000 0.826155 ) PseudoPot. # 1 for Hg read from file: /users/gautes/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 PseudoPot. # 2 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 PseudoPot. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops. (no 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 ) ( 0.5000000 ) 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 ) ( 0.6052131 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.6052131 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2753851), wk = 0.0555556 k( 3) = ( 0.0000000 0.3174432 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3174432 0.2753851), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2753851), wk = 0.1111111 k( 7) = ( 0.2500000 0.3174432 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3174432 0.2753851), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2753851), wk = 0.0555556 k( 11) = ( -0.5000000 0.3174432 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3174432 0.2753851), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 419565 G-vectors FFT dimensions: ( 90, 96, 108) Smooth grid: 131633 G-vectors FFT dimensions: ( 60, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 466, 172) NL pseudopotentials 1.37 Mb ( 233, 384) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.04 Mb ( 5830) G-vector shells 0.02 Mb ( 2867) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.89 Mb ( 466, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.02 Mb ( 384, 2, 172) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 143.99546, renormalised to 144.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 11.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 4.6 total cpu time spent up to now is 36.0 secs total energy = -1028.85763969 Ry Harris-Foulkes estimate = -1029.28368654 Ry estimated scf accuracy < 0.59083919 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 4.4 total cpu time spent up to now is 52.8 secs total energy = -1028.89965286 Ry Harris-Foulkes estimate = -1029.32206816 Ry estimated scf accuracy < 0.84710129 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 2.9 total cpu time spent up to now is 66.6 secs total energy = -1029.10238624 Ry Harris-Foulkes estimate = -1029.13819544 Ry estimated scf accuracy < 0.07982394 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 3.2 total cpu time spent up to now is 80.3 secs total energy = -1029.11860247 Ry Harris-Foulkes estimate = -1029.12048397 Ry estimated scf accuracy < 0.00405571 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-06, avg # of iterations = 5.4 total cpu time spent up to now is 99.7 secs total energy = -1029.11994622 Ry Harris-Foulkes estimate = -1029.12077093 Ry estimated scf accuracy < 0.00174500 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 2.0 total cpu time spent up to now is 111.4 secs total energy = -1029.12027032 Ry Harris-Foulkes estimate = -1029.12031359 Ry estimated scf accuracy < 0.00008968 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 127.0 secs total energy = -1029.12030181 Ry Harris-Foulkes estimate = -1029.12030458 Ry estimated scf accuracy < 0.00000875 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 2.1 total cpu time spent up to now is 139.7 secs total energy = -1029.12030386 Ry Harris-Foulkes estimate = -1029.12030425 Ry estimated scf accuracy < 0.00000096 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-10, avg # of iterations = 2.2 total cpu time spent up to now is 153.0 secs total energy = -1029.12030416 Ry Harris-Foulkes estimate = -1029.12030423 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.1 total cpu time spent up to now is 165.7 secs total energy = -1029.12030422 Ry Harris-Foulkes estimate = -1029.12030422 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-12, avg # of iterations = 4.0 total cpu time spent up to now is 182.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16433 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2308 -16.1808 -16.1808 -16.1808 -16.1808 -15.2322 -15.2322 -15.2321 -15.2321 -15.1574 -15.1574 -15.1573 -15.1573 -15.1389 -15.1389 -15.1388 -15.1388 -7.5093 -7.5093 -7.1653 -7.1653 -6.6656 -6.6656 -6.6442 -6.6442 -6.5554 -6.5554 -6.4992 -6.4992 -6.4520 -6.4520 -6.3828 -6.3828 -1.7143 -1.7143 -1.6220 -1.6220 -1.5766 -1.5766 -1.5139 -1.5139 -1.2730 -1.2730 -0.9480 -0.9480 -0.0722 -0.0722 -0.0262 -0.0262 0.0850 0.0850 0.1059 0.1059 0.1670 0.1670 0.2070 0.2070 0.7496 0.7496 1.0901 1.0901 1.6936 1.6936 1.7890 1.7890 1.9073 1.9073 2.0270 2.0270 2.0305 2.0305 2.1717 2.1717 2.3259 2.3259 2.3636 2.3636 2.4028 2.4028 2.4327 2.4327 2.4931 2.4931 2.6074 2.6074 2.6984 2.6984 2.7666 2.7666 2.8064 2.8064 2.8780 2.8780 2.9581 2.9581 3.0627 3.0627 3.1226 3.1226 3.2183 3.2183 3.3006 3.3006 3.4504 3.4504 3.4575 3.4575 3.5298 3.5298 3.5767 3.5767 3.7587 3.7587 3.7950 3.7950 3.8738 3.8738 4.1089 4.1089 4.3060 4.3060 4.4225 4.4225 4.6151 4.6151 4.7993 4.7993 5.1101 5.1101 5.3522 5.3522 5.5141 5.5141 6.0472 6.0472 6.1103 6.1103 6.1310 6.1310 6.3025 6.3025 6.3643 6.3643 7.1812 7.1812 8.5851 8.5851 8.8694 8.8694 9.4402 9.4402 9.5616 9.5616 10.0490 10.0490 10.2153 10.2153 10.3950 10.3950 10.5751 10.5751 10.7448 10.7448 10.8170 10.8170 11.1062 11.1062 11.3171 11.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9068 0.9068 0.0943 0.0943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2754 ( 16439 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2308 -16.1808 -16.1808 -16.1808 -16.1808 -15.2322 -15.2322 -15.2322 -15.2321 -15.1574 -15.1574 -15.1573 -15.1573 -15.1389 -15.1388 -15.1388 -15.1388 -7.4209 -7.4204 -7.2381 -7.2355 -6.7518 -6.7500 -6.6468 -6.6420 -6.5132 -6.5081 -6.4708 -6.4677 -6.4555 -6.4530 -6.4080 -6.4079 -1.7726 -1.7427 -1.7342 -1.7175 -1.5683 -1.5321 -1.5293 -1.5162 -1.1098 -1.0412 -0.9518 -0.9289 -0.0501 -0.0201 0.0117 0.0131 0.0633 0.0779 0.1093 0.1137 0.1831 0.1849 0.1934 0.2312 0.9452 0.9552 1.1308 1.1377 1.7226 1.7467 1.7481 1.7823 1.9316 1.9561 1.9771 2.0320 2.0531 2.0679 2.1363 2.1601 2.2727 2.3212 2.3310 2.3441 2.3589 2.3816 2.3883 2.4535 2.5029 2.5039 2.5068 2.5371 2.6358 2.6934 2.7281 2.7558 2.8121 2.8484 2.8576 2.8648 2.8802 2.8902 2.9187 2.9343 2.9818 3.0753 3.0981 3.1375 3.1645 3.1811 3.2239 3.2389 3.3063 3.3358 3.4030 3.4276 3.6232 3.6259 3.7456 3.8330 3.9813 4.0013 4.0593 4.1177 4.1997 4.2768 4.3193 4.3517 4.4837 4.5333 4.6033 4.6252 4.7693 4.7849 5.1087 5.1207 5.1689 5.1869 5.3604 5.3822 5.6637 5.6659 5.7163 5.7734 6.0251 6.0300 6.1104 6.1611 7.3878 7.4151 8.0690 8.0804 8.4901 8.4934 9.2311 9.2428 9.5466 9.6747 9.7865 9.8165 10.0031 10.0238 10.1261 10.1454 10.2568 10.3492 10.3940 10.4580 10.5875 10.6111 10.6684 10.7001 11.1748 11.2321 11.2719 11.3194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3174-0.0000 ( 16452 PWs) bands (ev): -16.2308 -16.2308 -16.2307 -16.2307 -16.1808 -16.1808 -16.1808 -16.1808 -15.2322 -15.2322 -15.2321 -15.2321 -15.1574 -15.1574 -15.1573 -15.1573 -15.1389 -15.1389 -15.1388 -15.1388 -7.4341 -7.4339 -7.2007 -7.1996 -6.6849 -6.6845 -6.6598 -6.6596 -6.5589 -6.5588 -6.5207 -6.5116 -6.4548 -6.4431 -6.3908 -6.3904 -1.7293 -1.7080 -1.6243 -1.6135 -1.5884 -1.5757 -1.5152 -1.5111 -1.2914 -1.2855 -0.9675 -0.9494 -0.0792 -0.0744 -0.0424 -0.0387 0.0844 0.1006 0.1071 0.1099 0.1494 0.1635 0.1880 0.1922 0.7510 0.7582 1.1053 1.1140 1.7341 1.7623 1.7735 1.8071 1.8598 1.8999 2.0501 2.0893 2.0997 2.1256 2.2376 2.2433 2.2626 2.2709 2.3275 2.3332 2.3742 2.4025 2.4210 2.4258 2.4830 2.5099 2.5847 2.5858 2.6715 2.6990 2.7409 2.7515 2.7545 2.7557 2.8041 2.8900 2.9514 2.9942 3.0633 3.0918 3.0976 3.0985 3.2371 3.2594 3.2953 3.3082 3.3759 3.4069 3.4411 3.4421 3.5258 3.5577 3.5636 3.6502 3.7489 3.7902 3.9590 3.9882 4.0720 4.0892 4.2629 4.2788 4.3534 4.4249 4.5367 4.5437 4.6234 4.6288 4.7977 4.7988 5.0776 5.1217 5.2337 5.2776 5.3126 5.3581 5.6915 5.6984 5.9012 5.9133 5.9875 5.9938 6.0957 6.1548 7.2368 7.2411 7.4853 7.5014 8.3502 8.3665 8.7830 8.8041 9.0749 9.1302 9.4837 9.5097 9.7466 9.7667 9.7983 9.8157 10.2254 10.3197 10.4335 10.4589 10.5228 10.5500 10.6279 10.7092 11.0702 11.2032 11.2128 11.2622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3174 0.2754 ( 16477 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2308 -16.1808 -16.1808 -16.1808 -16.1808 -15.2322 -15.2321 -15.2321 -15.2321 -15.1574 -15.1574 -15.1573 -15.1573 -15.1389 -15.1388 -15.1388 -15.1388 -7.3581 -7.3572 -7.2276 -7.2249 -6.7725 -6.7714 -6.7073 -6.7044 -6.5127 -6.5089 -6.4908 -6.4847 -6.4462 -6.4356 -6.4160 -6.4131 -1.7812 -1.7498 -1.7446 -1.7295 -1.5670 -1.5324 -1.5241 -1.5119 -1.1149 -1.0525 -0.9587 -0.9287 -0.0550 -0.0219 -0.0075 0.0165 0.0725 0.0795 0.1088 0.1236 0.1609 0.1816 0.1910 0.2184 0.9208 0.9352 1.1059 1.1185 1.7264 1.7554 1.7761 1.8164 1.9037 1.9301 2.0617 2.0626 2.0911 2.1273 2.1484 2.1891 2.2499 2.2664 2.2806 2.3114 2.3393 2.3708 2.4275 2.4642 2.5164 2.5418 2.5659 2.6004 2.6302 2.6674 2.6767 2.7294 2.8310 2.8648 2.8839 2.8905 2.9271 2.9655 2.9964 3.0490 3.0805 3.1246 3.1360 3.1673 3.2270 3.2397 3.2695 3.3111 3.3728 3.4369 3.4447 3.5071 3.5498 3.5672 3.6570 3.6979 3.7661 3.8136 3.9578 3.9812 4.0950 4.1014 4.4520 4.4922 4.5011 4.5584 4.6226 4.6518 4.9331 4.9759 5.1306 5.1597 5.1851 5.2316 5.3936 5.4294 5.6341 5.6437 5.7864 5.8288 5.8540 5.9014 5.9611 6.0354 7.7434 7.7756 8.0034 8.0058 8.5575 8.6057 8.8266 8.8585 9.3416 9.4212 9.6225 9.6803 9.7572 9.8545 10.0092 10.0644 10.1510 10.2678 10.4409 10.5129 10.5863 10.6187 10.8449 10.8912 10.9340 10.9610 11.2041 11.3426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 16475 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2308 -16.1808 -16.1808 -16.1808 -16.1808 -15.2322 -15.2322 -15.2321 -15.2321 -15.1574 -15.1574 -15.1573 -15.1573 -15.1388 -15.1388 -15.1388 -15.1388 -7.4415 -7.4415 -7.1816 -7.1816 -6.6477 -6.6477 -6.6349 -6.6349 -6.5694 -6.5694 -6.5074 -6.5074 -6.4735 -6.4735 -6.4325 -6.4325 -1.7614 -1.7614 -1.6744 -1.6744 -1.5710 -1.5710 -1.5492 -1.5492 -1.2176 -1.2176 -0.9607 -0.9607 -0.0827 -0.0827 -0.0312 -0.0312 0.0867 0.0867 0.1159 0.1159 0.1642 0.1642 0.2464 0.2464 0.6637 0.6637 0.9063 0.9063 1.7723 1.7723 1.8361 1.8361 1.9099 1.9099 1.9437 1.9437 2.1008 2.1008 2.2360 2.2360 2.2805 2.2805 2.3285 2.3285 2.3881 2.3881 2.4295 2.4295 2.4962 2.4962 2.5957 2.5957 2.7010 2.7010 2.8091 2.8091 2.8482 2.8482 2.9257 2.9257 3.0164 3.0164 3.0602 3.0602 3.1796 3.1796 3.2025 3.2025 3.3595 3.3595 3.4670 3.4670 3.5309 3.5309 3.6507 3.6507 3.6761 3.6761 3.7447 3.7447 3.7986 3.7986 3.9433 3.9433 4.3062 4.3062 4.4993 4.4993 4.6045 4.6045 4.6283 4.6283 4.9406 4.9406 4.9979 4.9979 5.0410 5.0410 5.4886 5.4886 5.6356 5.6356 6.0300 6.0300 6.0694 6.0694 6.2303 6.2303 6.9615 6.9615 7.1266 7.1266 8.2693 8.2693 9.0376 9.0376 9.1048 9.1048 9.3308 9.3308 10.0961 10.0961 10.1681 10.1681 10.2245 10.2245 10.5153 10.5153 10.6516 10.6516 11.0699 11.0699 11.1780 11.1780 11.2351 11.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2754 ( 16447 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2308 -16.1808 -16.1808 -16.1808 -16.1808 -15.2322 -15.2321 -15.2321 -15.2321 -15.1574 -15.1574 -15.1573 -15.1573 -15.1388 -15.1388 -15.1388 -15.1388 -7.3601 -7.3601 -7.2142 -7.2122 -6.7691 -6.7676 -6.6790 -6.6741 -6.5045 -6.5002 -6.4862 -6.4847 -6.4625 -6.4599 -6.4432 -6.4426 -1.8564 -1.8145 -1.7410 -1.6596 -1.5870 -1.5779 -1.5345 -1.5328 -1.1840 -1.0282 -0.9369 -0.8498 -0.0640 -0.0586 -0.0256 -0.0090 0.0734 0.1124 0.1300 0.1563 0.1746 0.1910 0.2625 0.2710 0.7940 0.7973 0.9270 0.9334 1.7794 1.8107 1.8224 1.8521 1.9333 1.9388 1.9953 2.0177 2.0840 2.0904 2.1674 2.1862 2.2920 2.3080 2.3283 2.3324 2.3812 2.3922 2.4153 2.4467 2.4633 2.4945 2.5536 2.5590 2.6514 2.6728 2.7117 2.7465 2.7812 2.8062 2.8571 2.8958 2.9237 2.9279 2.9465 2.9939 3.0894 3.1359 3.2024 3.2312 3.2367 3.2834 3.3347 3.3412 3.3800 3.4232 3.4330 3.4451 3.7631 3.7914 3.8275 3.8532 3.9278 3.9829 4.0115 4.0549 4.3096 4.3480 4.4130 4.4352 4.5942 4.6037 4.7429 4.7597 4.8095 4.8637 4.9920 5.0271 5.1730 5.1803 5.3294 5.3395 5.4952 5.5039 5.6690 5.6901 5.8782 5.8965 5.9668 5.9802 7.7682 7.7967 7.9808 7.9923 8.4516 8.4571 9.1230 9.1553 9.3380 9.3923 9.4503 9.5328 9.8665 9.9496 9.9869 9.9947 10.3653 10.3872 10.5531 10.5810 10.7047 10.7192 10.8811 10.8846 11.0738 11.0829 11.1993 11.2626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.3174-0.0000 ( 16447 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2307 -16.1808 -16.1808 -16.1808 -16.1808 -15.2322 -15.2322 -15.2321 -15.2321 -15.1574 -15.1574 -15.1573 -15.1573 -15.1388 -15.1388 -15.1388 -15.1388 -7.3746 -7.3745 -7.1969 -7.1959 -6.6486 -6.6483 -6.6427 -6.6425 -6.5716 -6.5716 -6.5544 -6.5486 -6.4867 -6.4788 -6.4413 -6.4411 -1.7701 -1.7587 -1.6812 -1.6712 -1.5774 -1.5742 -1.5543 -1.5539 -1.2328 -1.2213 -0.9801 -0.9654 -0.0979 -0.0814 -0.0493 -0.0366 0.0799 0.0974 0.1102 0.1120 0.1481 0.1657 0.2373 0.2449 0.6645 0.6672 0.9490 0.9512 1.7272 1.7565 1.8075 1.8462 1.8924 1.9240 1.9524 1.9651 2.1691 2.1724 2.2152 2.2245 2.2653 2.2790 2.3166 2.3497 2.3692 2.4150 2.4445 2.4546 2.4746 2.5211 2.5701 2.5832 2.6983 2.7519 2.7599 2.8045 2.8524 2.8546 2.9264 2.9670 3.0244 3.0362 3.0664 3.0832 3.1636 3.1652 3.2446 3.2509 3.3642 3.3708 3.4258 3.4313 3.5066 3.5139 3.5565 3.5598 3.6483 3.6870 3.8783 3.9373 3.9753 3.9819 4.1809 4.2357 4.3450 4.3792 4.4699 4.4930 4.6073 4.6259 4.6770 4.7154 4.8003 4.8210 4.9315 4.9991 5.3272 5.3493 5.3938 5.4332 5.5560 5.5784 5.7094 5.7164 5.8361 5.8478 5.9643 5.9935 7.3851 7.3958 7.4296 7.4535 7.9705 7.9743 8.7771 8.7913 9.0870 9.1282 9.2870 9.2912 9.4590 9.5170 9.7641 9.7649 10.1593 10.1631 10.5102 10.5339 10.7772 10.7956 10.9436 11.0417 11.1285 11.1312 11.4255 11.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.3174 0.2754 ( 16445 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2308 -16.1808 -16.1808 -16.1808 -16.1808 -15.2322 -15.2321 -15.2321 -15.2321 -15.1574 -15.1574 -15.1573 -15.1573 -15.1388 -15.1388 -15.1388 -15.1388 -7.3049 -7.3046 -7.2031 -7.2009 -6.7558 -6.7550 -6.7024 -6.6996 -6.5315 -6.5269 -6.5115 -6.5076 -6.4761 -6.4687 -6.4597 -6.4563 -1.8635 -1.8205 -1.7496 -1.6697 -1.5879 -1.5864 -1.5393 -1.5325 -1.1820 -1.0409 -0.9324 -0.8562 -0.0923 -0.0698 -0.0264 0.0090 0.0853 0.1065 0.1219 0.1410 0.1824 0.1916 0.2649 0.2756 0.7722 0.7802 0.9292 0.9394 1.7489 1.7718 1.8357 1.8709 1.9141 1.9284 1.9808 2.0106 2.0869 2.1086 2.1638 2.1845 2.2654 2.2772 2.3297 2.3411 2.3599 2.3769 2.4194 2.4469 2.5315 2.5435 2.5765 2.6267 2.6929 2.7191 2.7509 2.7702 2.8349 2.8844 2.8974 2.9465 2.9900 3.0341 3.0675 3.0779 3.1041 3.1487 3.1911 3.2453 3.2892 3.3120 3.3571 3.3921 3.4200 3.4629 3.5199 3.5676 3.6731 3.7155 3.7692 3.8061 3.8762 3.8957 4.0089 4.0410 4.2033 4.2488 4.3577 4.4024 4.5648 4.6017 4.6370 4.6750 4.9365 4.9560 5.0884 5.1104 5.2097 5.2183 5.3618 5.3870 5.5880 5.6169 5.6671 5.6996 5.7154 5.7429 5.8079 5.8606 7.8716 7.8895 7.9566 7.9946 8.4124 8.4419 8.7995 8.8455 9.1700 9.2303 9.3102 9.3551 9.6440 9.7370 9.9287 9.9569 10.2473 10.2934 10.5825 10.5957 10.6891 10.7345 10.8860 10.9066 11.1596 11.2278 11.3180 11.3466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 16458 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2308 -16.1808 -16.1808 -16.1808 -16.1808 -15.2321 -15.2321 -15.2321 -15.2321 -15.1573 -15.1573 -15.1573 -15.1573 -15.1388 -15.1388 -15.1388 -15.1388 -7.2879 -7.2879 -7.2879 -7.2879 -6.6069 -6.6069 -6.6069 -6.6069 -6.5711 -6.5711 -6.5711 -6.5711 -6.4857 -6.4857 -6.4857 -6.4857 -1.7683 -1.7683 -1.7683 -1.7683 -1.5670 -1.5670 -1.5670 -1.5670 -1.0745 -1.0745 -1.0745 -1.0745 -0.0641 -0.0641 -0.0641 -0.0641 0.1251 0.1251 0.1251 0.1251 0.1715 0.1715 0.1715 0.1715 0.7121 0.7121 0.7121 0.7121 1.8055 1.8055 1.8055 1.8055 1.8666 1.8666 1.8666 1.8666 2.2411 2.2411 2.2411 2.2411 2.3314 2.3314 2.3314 2.3314 2.4290 2.4290 2.4290 2.4290 2.5176 2.5176 2.5176 2.5176 2.8071 2.8071 2.8071 2.8071 2.9385 2.9385 2.9385 2.9385 3.0735 3.0735 3.0735 3.0735 3.1474 3.1474 3.1474 3.1474 3.4813 3.4813 3.4813 3.4813 3.6540 3.6540 3.6540 3.6540 3.8679 3.8679 3.8679 3.8679 3.9739 3.9739 3.9739 3.9739 4.3804 4.3804 4.3804 4.3804 4.5891 4.5891 4.5891 4.5891 4.7973 4.7973 4.7973 4.7973 5.4248 5.4248 5.4248 5.4248 5.8381 5.8381 5.8381 5.8381 6.0366 6.0366 6.0366 6.0366 7.0925 7.0925 7.0925 7.0925 8.4685 8.4685 8.4685 8.4685 9.1644 9.1644 9.1644 9.1644 9.9654 9.9654 9.9654 9.9654 10.3375 10.3375 10.3375 10.3375 10.8605 10.8605 10.8605 10.8605 11.2927 11.2927 11.2927 11.2927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.2754 ( 16438 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2308 -16.1808 -16.1808 -16.1808 -16.1808 -15.2321 -15.2321 -15.2321 -15.2321 -15.1574 -15.1574 -15.1573 -15.1573 -15.1388 -15.1388 -15.1388 -15.1388 -7.2413 -7.2413 -7.2390 -7.2390 -6.7579 -6.7579 -6.7552 -6.7552 -6.4941 -6.4941 -6.4878 -6.4878 -6.4771 -6.4771 -6.4727 -6.4727 -1.8846 -1.8846 -1.7236 -1.7236 -1.5997 -1.5997 -1.5390 -1.5390 -1.1072 -1.1072 -0.8788 -0.8788 -0.0585 -0.0585 -0.0393 -0.0393 0.1029 0.1029 0.1400 0.1400 0.1936 0.1936 0.2934 0.2934 0.7250 0.7250 0.7484 0.7484 1.7836 1.7836 1.8045 1.8045 1.9572 1.9572 1.9721 1.9721 2.1632 2.1632 2.1799 2.1799 2.3123 2.3123 2.3477 2.3477 2.3938 2.3938 2.4343 2.4343 2.5051 2.5051 2.5673 2.5673 2.6905 2.6905 2.7780 2.7780 2.8164 2.8164 2.8692 2.8692 3.0203 3.0203 3.1133 3.1133 3.1935 3.1935 3.2345 3.2345 3.3423 3.3423 3.4216 3.4216 3.5645 3.5645 3.6166 3.6166 3.7072 3.7072 3.7177 3.7177 3.9313 3.9313 3.9659 3.9659 4.4264 4.4264 4.4997 4.4997 4.6446 4.6446 4.7274 4.7274 4.9105 4.9105 4.9689 4.9689 5.3274 5.3274 5.3550 5.3550 5.4901 5.4901 5.5236 5.5236 5.7547 5.7547 5.7849 5.7849 7.9690 7.9690 8.0222 8.0222 8.6493 8.6493 8.6812 8.6812 9.2178 9.2178 9.2997 9.2997 9.8042 9.8042 9.8583 9.8583 10.4938 10.4938 10.5437 10.5437 10.7813 10.7813 10.9483 10.9483 11.0296 11.0296 11.1184 11.1184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3174 0.0000 ( 16420 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2308 -16.1808 -16.1808 -16.1808 -16.1808 -15.2321 -15.2321 -15.2321 -15.2321 -15.1573 -15.1573 -15.1573 -15.1573 -15.1388 -15.1388 -15.1388 -15.1388 -7.2528 -7.2528 -7.2520 -7.2520 -6.6055 -6.6055 -6.6054 -6.6054 -6.5775 -6.5775 -6.5775 -6.5775 -6.5276 -6.5276 -6.5265 -6.5265 -1.7762 -1.7762 -1.7684 -1.7684 -1.5732 -1.5732 -1.5718 -1.5718 -1.0917 -1.0917 -1.0771 -1.0771 -0.0826 -0.0826 -0.0611 -0.0611 0.1001 0.1001 0.1216 0.1216 0.1740 0.1740 0.1741 0.1741 0.7405 0.7405 0.7442 0.7442 1.7686 1.7686 1.7777 1.7777 1.8672 1.8672 1.8728 1.8728 2.1929 2.1929 2.1931 2.1931 2.3469 2.3469 2.3697 2.3697 2.4366 2.4366 2.4666 2.4666 2.5507 2.5507 2.5706 2.5706 2.7778 2.7778 2.8273 2.8273 2.9770 2.9770 3.0021 3.0021 3.0529 3.0529 3.0601 3.0601 3.2224 3.2224 3.2438 3.2438 3.4222 3.4222 3.4461 3.4461 3.5054 3.5054 3.5076 3.5076 3.9825 3.9825 3.9862 3.9862 4.1840 4.1840 4.2333 4.2333 4.3986 4.3986 4.4039 4.4039 4.7989 4.7989 4.8183 4.8183 5.0196 5.0196 5.0630 5.0630 5.1828 5.1828 5.1880 5.1880 5.4004 5.4004 5.4246 5.4246 5.7887 5.7887 5.8021 5.8021 7.4685 7.4685 7.4798 7.4798 8.1784 8.1784 8.1838 8.1838 9.3478 9.3478 9.3485 9.3485 9.4927 9.4927 9.4950 9.4950 10.1326 10.1326 10.1337 10.1337 10.7979 10.7979 10.8662 10.8662 11.2244 11.2245 11.3280 11.3281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3174 0.2754 ( 16424 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2308 -16.1808 -16.1808 -16.1808 -16.1808 -15.2321 -15.2321 -15.2321 -15.2321 -15.1574 -15.1574 -15.1573 -15.1573 -15.1388 -15.1388 -15.1388 -15.1388 -7.2110 -7.2110 -7.2088 -7.2088 -6.7241 -6.7241 -6.7218 -6.7218 -6.5348 -6.5348 -6.5318 -6.5318 -6.5104 -6.5104 -6.5061 -6.5061 -1.8911 -1.8911 -1.7316 -1.7316 -1.6086 -1.6086 -1.5441 -1.5441 -1.1122 -1.1122 -0.8772 -0.8772 -0.0797 -0.0797 -0.0320 -0.0320 0.0898 0.0898 0.1294 0.1294 0.2158 0.2158 0.3082 0.3082 0.7172 0.7172 0.7475 0.7475 1.7762 1.7762 1.8021 1.8021 1.9141 1.9141 1.9426 1.9426 2.0968 2.0968 2.1183 2.1183 2.3132 2.3132 2.3513 2.3513 2.4502 2.4502 2.4921 2.4921 2.5941 2.5941 2.6187 2.6187 2.7764 2.7764 2.8466 2.8466 2.8768 2.8768 2.9359 2.9359 3.0551 3.0551 3.1161 3.1161 3.2005 3.2005 3.2661 3.2661 3.3242 3.3242 3.3731 3.3731 3.4979 3.4979 3.5192 3.5192 3.8314 3.8314 3.8824 3.8824 4.0218 4.0218 4.0908 4.0908 4.3639 4.3639 4.4273 4.4273 4.7905 4.7905 4.8352 4.8352 5.0011 5.0011 5.0634 5.0634 5.1569 5.1569 5.2097 5.2097 5.3693 5.3693 5.4133 5.4133 5.5492 5.5492 5.5848 5.5848 8.0554 8.0554 8.0815 8.0815 8.5814 8.5814 8.6123 8.6123 9.2590 9.2590 9.3061 9.3061 9.5297 9.5297 9.6295 9.6295 10.2027 10.2027 10.2480 10.2480 10.6914 10.6914 10.7696 10.7696 11.2019 11.2019 11.2846 11.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.3335 ev ! total energy = -1029.12030422 Ry Harris-Foulkes estimate = -1029.12030423 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -330.12393404 Ry hartree contribution = 263.27067242 Ry xc contribution = -301.46347052 Ry ewald contribution = -660.80353701 Ry smearing contrib. (-TS) = -0.00003506 Ry convergence has been achieved in 11 iterations Writing output data file Ag2SnHgSe4.save init_run : 10.92s CPU 6.39s WALL ( 1 calls) electrons : 237.12s CPU 172.14s WALL ( 1 calls) Called by init_run: wfcinit : 8.19s CPU 4.60s WALL ( 1 calls) potinit : 0.28s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 184.76s CPU 143.61s WALL ( 12 calls) sum_band : 41.55s CPU 22.69s WALL ( 12 calls) v_of_rho : 0.70s CPU 0.37s WALL ( 12 calls) v_h : 0.04s CPU 0.02s WALL ( 12 calls) v_xc : 0.66s CPU 0.35s WALL ( 12 calls) newd : 9.93s CPU 5.37s WALL ( 12 calls) mix_rho : 0.64s CPU 0.36s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.28s WALL ( 300 calls) cegterg : 177.49s CPU 139.79s WALL ( 144 calls) Called by sum_band: sum_band:bec : 5.38s CPU 2.73s WALL ( 144 calls) addusdens : 6.19s CPU 4.07s WALL ( 12 calls) Called by *egterg: h_psi : 105.88s CPU 74.31s WALL ( 635 calls) s_psi : 20.85s CPU 16.36s WALL ( 635 calls) g_psi : 0.14s CPU 0.13s WALL ( 479 calls) cdiaghg : 34.89s CPU 33.72s WALL ( 611 calls) cegterg:over : 6.84s CPU 6.85s WALL ( 479 calls) cegterg:upda : 6.20s CPU 5.28s WALL ( 479 calls) cegterg:last : 1.92s CPU 1.87s WALL ( 144 calls) cdiaghg:chol : 1.73s CPU 1.67s WALL ( 611 calls) cdiaghg:inve : 1.25s CPU 1.22s WALL ( 611 calls) cdiaghg:para : 2.76s CPU 2.75s WALL ( 1222 calls) Called by h_psi: h_psi:vloc : 81.32s CPU 57.00s WALL ( 635 calls) h_psi:vnl : 24.30s CPU 17.11s WALL ( 635 calls) add_vuspsi : 12.81s CPU 9.03s WALL ( 635 calls) General routines calbec : 18.07s CPU 11.42s WALL ( 779 calls) fft : 2.25s CPU 1.17s WALL ( 366 calls) ffts : 0.20s CPU 0.10s WALL ( 96 calls) fftw : 95.18s CPU 63.41s WALL ( 328576 calls) interpolate : 0.46s CPU 0.24s WALL ( 96 calls) Parallel routines fft_scatter : 69.31s CPU 48.12s WALL ( 329038 calls) PWSCF : 4m17.92s CPU 3m10.03s WALL This run was terminated on: 21:16:41 13Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=