Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:28:30 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 61 37 10 4225 2009 284 Max 62 38 11 4230 2029 288 Sum 4419 2695 725 304361 145531 20579 bravais-lattice index = 14 lattice parameter (alat) = 9.2975 a.u. unit-cell volume = 2376.4187 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 9.297452 celldm(2)= 1.662602 celldm(3)= 1.778455 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 1.662602 0.000000 ) a(3) = ( 0.000000 0.000000 1.778455 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.601467 -0.000000 ) b(3) = ( 0.000000 0.000000 0.562286 ) PseudoPot. # 1 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. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Sn 14.00 118.71000 Sn( 1.00) Mg 10.00 24.30500 Mg( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8313008 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8892276 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8313008 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8892276 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8313008 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8892276 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8313008 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8892276 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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 [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1874286), wk = 0.0444444 k( 3) = ( 0.0000000 0.2004890 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2004890 0.1874286), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1874286), wk = 0.0888889 k( 7) = ( 0.2000000 0.2004890 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2004890 0.1874286), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1874286), wk = 0.0888889 k( 11) = ( 0.4000000 0.2004890 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2004890 0.1874286), wk = 0.1777778 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 = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 304361 G-vectors FFT dimensions: ( 60, 100, 108) Smooth grid: 145531 G-vectors FFT dimensions: ( 45, 75, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.32 Mb ( 526, 164) NL pseudopotentials 1.32 Mb ( 263, 328) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.03 Mb ( 4227) G-vector shells 0.02 Mb ( 2097) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.27 Mb ( 526, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.64 Mb ( 328, 2, 164) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 135.96153, renormalised to 136.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 65.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 9.0 total cpu time spent up to now is 40.5 secs total energy = -1439.84731417 Ry Harris-Foulkes estimate = -1439.91837577 Ry estimated scf accuracy < 0.18167544 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 2.2 total cpu time spent up to now is 50.9 secs total energy = -1439.87025299 Ry Harris-Foulkes estimate = -1439.88498642 Ry estimated scf accuracy < 0.02640614 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 5.3 total cpu time spent up to now is 65.6 secs total energy = -1439.87734228 Ry Harris-Foulkes estimate = -1439.88058932 Ry estimated scf accuracy < 0.00696491 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 6.8 total cpu time spent up to now is 79.9 secs total energy = -1439.87892429 Ry Harris-Foulkes estimate = -1439.87933215 Ry estimated scf accuracy < 0.00100535 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-07, avg # of iterations = 3.0 total cpu time spent up to now is 91.2 secs total energy = -1439.87916482 Ry Harris-Foulkes estimate = -1439.87918941 Ry estimated scf accuracy < 0.00005826 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 103.7 secs total energy = -1439.87918233 Ry Harris-Foulkes estimate = -1439.87918212 Ry estimated scf accuracy < 0.00000093 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 4.0 total cpu time spent up to now is 118.4 secs total energy = -1439.87918275 Ry Harris-Foulkes estimate = -1439.87918278 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-11, avg # of iterations = 2.6 total cpu time spent up to now is 130.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18207 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -68.1269 -68.1269 -35.0673 -35.0673 -35.0673 -35.0673 -35.0662 -35.0662 -35.0662 -35.0662 -34.7821 -34.7821 -34.7821 -34.7821 -34.7808 -34.7808 -34.7808 -34.7808 -34.7765 -34.7765 -34.7765 -34.7765 -34.7756 -34.7756 -34.7755 -34.7755 -27.7017 -27.7017 -27.6958 -27.6958 -27.6933 -27.6933 -27.6876 -27.6876 -13.1848 -13.1848 -13.1843 -13.1843 -13.1837 -13.1837 -13.1828 -13.1828 -13.1651 -13.1651 -13.1635 -13.1635 -13.1632 -13.1632 -13.1629 -13.1629 -12.1553 -12.1553 -12.1552 -12.1552 -12.1538 -12.1538 -12.1528 -12.1528 -12.1413 -12.1413 -12.1396 -12.1396 -12.1388 -12.1388 -12.1367 -12.1367 -12.1319 -12.1319 -12.1268 -12.1268 -12.1261 -12.1261 -12.1257 -12.1257 -10.5486 -10.5486 -10.5285 -10.5285 -10.5197 -10.5197 -10.4861 -10.4861 -9.4536 -9.4536 -9.4425 -9.4425 -9.4253 -9.4253 -9.3837 -9.3837 -9.3573 -9.3573 -9.3372 -9.3372 -9.3323 -9.3323 -9.3230 -9.3230 -0.1593 -0.1593 0.9334 0.9334 1.0801 1.0801 1.1217 1.1217 4.1835 4.1835 4.3978 4.3978 5.2769 5.2769 5.8190 5.8190 6.0071 6.0071 6.8093 6.8093 6.8962 6.8962 6.9498 6.9498 7.4579 7.4579 7.8268 7.8268 7.9209 7.9209 8.2634 8.2634 8.4526 8.4526 8.5448 8.5448 9.1113 9.1113 9.3815 9.3815 9.4079 9.4079 9.5184 9.5184 9.7124 9.7124 9.9547 9.9547 10.0621 10.0621 10.0816 10.0816 10.6026 10.6026 10.7499 10.7499 10.9526 10.9526 11.0709 11.0710 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 0.0182 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1874 ( 18192 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -68.1269 -68.1269 -35.0673 -35.0673 -35.0672 -35.0672 -35.0662 -35.0662 -35.0662 -35.0662 -34.7821 -34.7821 -34.7821 -34.7821 -34.7808 -34.7808 -34.7808 -34.7808 -34.7765 -34.7765 -34.7765 -34.7765 -34.7756 -34.7756 -34.7755 -34.7755 -27.7007 -27.7007 -27.6982 -27.6982 -27.6909 -27.6909 -27.6885 -27.6885 -13.1847 -13.1847 -13.1845 -13.1845 -13.1834 -13.1834 -13.1829 -13.1829 -13.1649 -13.1649 -13.1642 -13.1642 -13.1628 -13.1628 -13.1628 -13.1628 -12.1554 -12.1554 -12.1551 -12.1551 -12.1537 -12.1537 -12.1531 -12.1531 -12.1407 -12.1407 -12.1394 -12.1394 -12.1388 -12.1388 -12.1375 -12.1375 -12.1307 -12.1307 -12.1285 -12.1285 -12.1255 -12.1255 -12.1254 -12.1254 -10.5453 -10.5453 -10.5369 -10.5369 -10.5078 -10.5078 -10.4927 -10.4927 -9.4503 -9.4503 -9.4446 -9.4446 -9.4158 -9.4158 -9.3951 -9.3951 -9.3521 -9.3521 -9.3427 -9.3427 -9.3295 -9.3295 -9.3254 -9.3254 0.0252 0.0252 0.4969 0.4969 1.1659 1.1659 1.2166 1.2166 4.2485 4.2485 4.9217 4.9217 5.1759 5.1759 5.6177 5.6177 6.3430 6.3430 6.7140 6.7140 6.8298 6.8298 6.8893 6.8893 6.9977 6.9977 7.1968 7.1968 7.6264 7.6264 7.8608 7.8608 8.2202 8.2202 8.8896 8.8896 9.4380 9.4380 9.6713 9.6713 9.8379 9.8379 9.9135 9.9135 9.9764 9.9764 10.0556 10.0556 10.0943 10.0943 10.2347 10.2347 10.5152 10.5152 10.7731 10.7731 10.9503 10.9503 11.2096 11.2096 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 0.3069 0.3069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2005-0.0000 ( 18220 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -68.1269 -68.1269 -35.0673 -35.0673 -35.0673 -35.0673 -35.0662 -35.0662 -35.0662 -35.0662 -34.7821 -34.7821 -34.7821 -34.7821 -34.7808 -34.7808 -34.7808 -34.7808 -34.7765 -34.7765 -34.7765 -34.7765 -34.7756 -34.7756 -34.7756 -34.7756 -27.7002 -27.7002 -27.6973 -27.6973 -27.6919 -27.6919 -27.6890 -27.6890 -13.1845 -13.1845 -13.1843 -13.1843 -13.1837 -13.1837 -13.1831 -13.1831 -13.1647 -13.1647 -13.1638 -13.1638 -13.1632 -13.1632 -13.1631 -13.1631 -12.1553 -12.1553 -12.1551 -12.1551 -12.1538 -12.1538 -12.1532 -12.1532 -12.1409 -12.1409 -12.1399 -12.1399 -12.1383 -12.1383 -12.1374 -12.1374 -12.1306 -12.1306 -12.1279 -12.1279 -12.1263 -12.1263 -12.1256 -12.1256 -10.5432 -10.5432 -10.5332 -10.5332 -10.5108 -10.5108 -10.4941 -10.4941 -9.4461 -9.4461 -9.4425 -9.4425 -9.4043 -9.4043 -9.3830 -9.3830 -9.3624 -9.3624 -9.3527 -9.3527 -9.3367 -9.3367 -9.3303 -9.3303 0.0553 0.0553 0.5798 0.5798 1.1068 1.1068 1.1285 1.1285 4.2271 4.2271 4.2917 4.2917 5.3241 5.3241 6.2873 6.2873 6.6819 6.6819 6.7450 6.7450 6.8839 6.8839 6.9425 6.9425 7.3709 7.3709 7.5713 7.5713 7.7262 7.7262 7.9700 7.9700 8.2295 8.2295 8.5768 8.5768 9.0256 9.0256 9.0497 9.0497 9.2965 9.2965 9.3789 9.3789 9.5744 9.5744 9.8786 9.8786 9.9584 9.9584 10.5030 10.5030 10.8342 10.8342 11.1317 11.1318 11.2905 11.2906 11.3884 11.3887 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 0.1835 0.1835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2005 0.1874 ( 18211 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -68.1269 -68.1269 -35.0673 -35.0673 -35.0672 -35.0672 -35.0662 -35.0662 -35.0662 -35.0662 -34.7821 -34.7821 -34.7821 -34.7821 -34.7808 -34.7808 -34.7808 -34.7808 -34.7765 -34.7765 -34.7765 -34.7765 -34.7756 -34.7756 -34.7756 -34.7756 -27.6996 -27.6996 -27.6982 -27.6982 -27.6910 -27.6910 -27.6896 -27.6896 -13.1844 -13.1844 -13.1842 -13.1842 -13.1836 -13.1836 -13.1833 -13.1833 -13.1645 -13.1645 -13.1641 -13.1641 -13.1632 -13.1632 -13.1631 -13.1631 -12.1550 -12.1550 -12.1548 -12.1548 -12.1539 -12.1539 -12.1535 -12.1535 -12.1403 -12.1403 -12.1395 -12.1395 -12.1387 -12.1387 -12.1381 -12.1381 -12.1299 -12.1299 -12.1285 -12.1285 -12.1262 -12.1262 -12.1257 -12.1257 -10.5403 -10.5403 -10.5352 -10.5352 -10.5071 -10.5071 -10.4985 -10.4985 -9.4428 -9.4428 -9.4405 -9.4405 -9.4014 -9.4014 -9.3902 -9.3902 -9.3604 -9.3604 -9.3555 -9.3555 -9.3355 -9.3355 -9.3325 -9.3325 0.2136 0.2136 0.5350 0.5350 0.9268 0.9268 1.0744 1.0744 4.4803 4.4803 4.8241 4.8241 5.2037 5.2037 6.0685 6.0685 6.1677 6.1677 6.6737 6.6737 6.7763 6.7763 6.8321 6.8321 7.2181 7.2181 7.4511 7.4511 7.5570 7.5570 7.7663 7.7663 8.3914 8.3914 8.8010 8.8010 9.0219 9.0219 9.1602 9.1602 9.5412 9.5412 9.7869 9.7869 9.9130 9.9130 10.0165 10.0165 10.2292 10.2292 10.4643 10.4643 10.7149 10.7149 10.8964 10.8964 11.0014 11.0014 11.4334 11.4335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18205 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -68.1269 -68.1269 -35.0672 -35.0672 -35.0672 -35.0672 -35.0663 -35.0663 -35.0663 -35.0663 -34.7820 -34.7820 -34.7820 -34.7820 -34.7810 -34.7810 -34.7810 -34.7810 -34.7764 -34.7764 -34.7764 -34.7764 -34.7756 -34.7756 -34.7756 -34.7756 -27.7006 -27.7006 -27.6948 -27.6948 -27.6938 -27.6938 -27.6882 -27.6882 -13.1844 -13.1844 -13.1840 -13.1840 -13.1837 -13.1837 -13.1830 -13.1830 -13.1643 -13.1643 -13.1637 -13.1637 -13.1632 -13.1632 -13.1628 -13.1628 -12.1553 -12.1553 -12.1543 -12.1543 -12.1534 -12.1534 -12.1527 -12.1527 -12.1409 -12.1409 -12.1404 -12.1404 -12.1390 -12.1390 -12.1372 -12.1372 -12.1301 -12.1301 -12.1268 -12.1268 -12.1261 -12.1261 -12.1256 -12.1256 -10.5473 -10.5473 -10.5276 -10.5276 -10.5239 -10.5239 -10.4932 -10.4932 -9.4494 -9.4494 -9.4480 -9.4480 -9.4154 -9.4154 -9.3970 -9.3970 -9.3603 -9.3603 -9.3564 -9.3564 -9.3304 -9.3304 -9.3236 -9.3236 0.0637 0.0637 1.0246 1.0246 1.1617 1.1617 1.1718 1.1718 4.2209 4.2209 4.6458 4.6458 5.3867 5.3867 5.5069 5.5069 5.6427 5.6427 5.9782 5.9782 6.5128 6.5128 6.6056 6.6056 6.7266 6.7266 7.2111 7.2111 7.6498 7.6498 7.9815 7.9815 8.6082 8.6082 9.2359 9.2359 9.3275 9.3275 9.4714 9.4714 9.6576 9.6576 9.7358 9.7358 10.2039 10.2039 10.4378 10.4378 10.4886 10.4886 10.6512 10.6512 10.7917 10.7917 10.8264 10.8264 11.0125 11.0125 11.3882 11.3882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1874 ( 18175 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -68.1269 -68.1269 -35.0672 -35.0672 -35.0671 -35.0671 -35.0663 -35.0663 -35.0663 -35.0663 -34.7820 -34.7820 -34.7820 -34.7820 -34.7810 -34.7810 -34.7809 -34.7809 -34.7764 -34.7764 -34.7764 -34.7764 -34.7756 -34.7756 -34.7756 -34.7756 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10.5935 11.0388 11.0388 11.2005 11.2005 11.2509 11.2510 11.4829 11.4829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2005-0.0000 ( 18182 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -68.1269 -68.1269 -35.0671 -35.0671 -35.0671 -35.0671 -35.0663 -35.0663 -35.0663 -35.0663 -34.7820 -34.7820 -34.7820 -34.7820 -34.7810 -34.7810 -34.7810 -34.7810 -34.7764 -34.7764 -34.7763 -34.7763 -34.7757 -34.7757 -34.7756 -34.7756 -27.6991 -27.6991 -27.6962 -27.6962 -27.6924 -27.6924 -27.6896 -27.6896 -13.1842 -13.1842 -13.1839 -13.1839 -13.1836 -13.1836 -13.1831 -13.1831 -13.1642 -13.1642 -13.1638 -13.1638 -13.1632 -13.1632 -13.1626 -13.1626 -12.1552 -12.1552 -12.1546 -12.1546 -12.1533 -12.1533 -12.1526 -12.1526 -12.1409 -12.1409 -12.1402 -12.1402 -12.1387 -12.1387 -12.1375 -12.1375 -12.1294 -12.1294 -12.1277 -12.1277 -12.1259 -12.1259 -12.1253 -12.1253 -10.5423 -10.5423 -10.5319 -10.5319 -10.5158 -10.5158 -10.5005 -10.5005 -9.4438 -9.4438 -9.4412 -9.4412 -9.4019 -9.4019 -9.3966 -9.3966 -9.3661 -9.3661 -9.3547 -9.3547 -9.3453 -9.3453 -9.3343 -9.3343 0.2555 0.2555 0.7155 0.7155 1.1778 1.1778 1.1909 1.1909 4.3519 4.3519 4.4467 4.4467 5.2947 5.2947 5.6328 5.6328 6.0517 6.0517 6.1421 6.1421 6.4948 6.4948 6.7802 6.7802 6.9517 6.9517 7.0659 7.0659 7.4216 7.4216 7.5600 7.5600 8.7468 8.7468 9.0545 9.0545 9.1838 9.1838 9.2257 9.2257 9.5668 9.5668 9.7812 9.7812 10.1024 10.1024 10.1497 10.1497 10.5069 10.5069 10.5689 10.5689 10.7952 10.7952 10.9308 10.9308 11.2924 11.2925 11.3727 11.3727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2005 0.1874 ( 18211 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -68.1269 -68.1269 -35.0672 -35.0672 -35.0672 -35.0672 -35.0663 -35.0663 -35.0663 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7.5887 7.5887 8.7972 8.7972 9.0496 9.0496 9.1035 9.1035 9.3400 9.3400 9.4088 9.4088 9.9025 9.9025 10.1395 10.1395 10.3459 10.3459 10.5369 10.5369 10.6202 10.6202 10.6994 10.6994 10.9166 10.9166 11.2949 11.2949 11.4704 11.4706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18194 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -35.0669 -35.0669 -35.0669 -35.0669 -35.0666 -35.0666 -35.0665 -35.0665 -34.7817 -34.7817 -34.7817 -34.7817 -34.7813 -34.7813 -34.7813 -34.7813 -34.7761 -34.7761 -34.7761 -34.7761 -34.7758 -34.7758 -34.7758 -34.7758 -27.6981 -27.6981 -27.6955 -27.6955 -27.6924 -27.6924 -27.6898 -27.6898 -13.1841 -13.1841 -13.1836 -13.1836 -13.1834 -13.1834 -13.1832 -13.1832 -13.1641 -13.1641 -13.1640 -13.1640 -13.1625 -13.1625 -13.1621 -13.1621 -12.1549 -12.1549 -12.1538 -12.1538 -12.1528 -12.1528 -12.1524 -12.1524 -12.1408 -12.1408 -12.1404 -12.1404 -12.1396 -12.1396 -12.1384 -12.1384 -12.1277 -12.1277 -12.1274 -12.1274 -12.1255 -12.1255 -12.1242 -12.1242 -10.5427 -10.5427 -10.5337 -10.5337 -10.5221 -10.5221 -10.5090 -10.5090 -9.4504 -9.4504 -9.4432 -9.4432 -9.4108 -9.4108 -9.4043 -9.4043 -9.3817 -9.3817 -9.3761 -9.3761 -9.3287 -9.3287 -9.3258 -9.3258 0.6287 0.6287 1.1351 1.1351 1.2017 1.2017 1.2508 1.2508 4.2545 4.2545 4.6413 4.6413 4.6823 4.6823 5.1118 5.1118 5.3523 5.3523 5.9471 5.9471 6.3105 6.3105 6.4916 6.4916 6.5690 6.5690 6.6871 6.6871 7.0788 7.0788 7.2745 7.2745 8.3443 8.3443 8.8041 8.8041 9.3253 9.3253 9.7889 9.7889 10.0096 10.0096 10.0769 10.0769 10.1729 10.1729 10.5035 10.5035 10.8346 10.8346 10.9596 10.9596 11.0705 11.0705 11.1555 11.1555 11.4933 11.4933 11.7585 11.7585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1874 ( 18177 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -35.0669 -35.0669 -35.0669 -35.0669 -35.0666 -35.0666 -35.0665 -35.0665 -34.7817 -34.7817 -34.7817 -34.7817 -34.7813 -34.7813 -34.7813 -34.7813 -34.7761 -34.7761 -34.7761 -34.7761 -34.7758 -34.7758 -34.7758 -34.7758 -27.6976 -27.6976 -27.6964 -27.6964 -27.6915 -27.6915 -27.6903 -27.6903 -13.1841 -13.1841 -13.1838 -13.1838 -13.1833 -13.1833 -13.1830 -13.1830 -13.1642 -13.1642 -13.1641 -13.1641 -13.1623 -13.1623 -13.1621 -13.1621 -12.1550 -12.1550 -12.1541 -12.1541 -12.1526 -12.1526 -12.1523 -12.1523 -12.1406 -12.1406 -12.1402 -12.1402 -12.1397 -12.1397 -12.1384 -12.1384 -12.1274 -12.1274 -12.1271 -12.1271 -12.1256 -12.1256 -12.1245 -12.1245 -10.5412 -10.5412 -10.5371 -10.5371 -10.5179 -10.5179 -10.5117 -10.5117 -9.4462 -9.4462 -9.4420 -9.4420 -9.4184 -9.4184 -9.4151 -9.4151 -9.3739 -9.3739 -9.3695 -9.3695 -9.3289 -9.3289 -9.3266 -9.3266 0.7452 0.7452 0.9997 0.9997 1.2146 1.2146 1.2416 1.2416 4.0849 4.0849 4.2686 4.2686 5.0190 5.0190 5.3313 5.3313 5.5015 5.5015 5.9731 5.9731 6.3062 6.3062 6.3685 6.3685 6.8514 6.8514 6.9301 6.9301 6.9929 6.9929 7.2120 7.2120 8.3247 8.3247 8.5681 8.5681 9.2724 9.2724 9.4682 9.4682 9.6274 9.6274 10.0254 10.0254 10.0603 10.0603 10.1322 10.1322 10.9700 10.9700 11.0542 11.0542 11.4922 11.4922 11.5498 11.5498 11.7288 11.7288 11.9148 11.9149 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2005-0.0000 ( 18175 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -68.1269 -68.1269 -35.0669 -35.0669 -35.0669 -35.0669 -35.0666 -35.0666 -35.0665 -35.0665 -34.7817 -34.7817 -34.7817 -34.7817 -34.7813 -34.7813 -34.7813 -34.7813 -34.7761 -34.7761 -34.7761 -34.7761 -34.7758 -34.7758 -34.7758 -34.7758 -27.6967 -27.6967 -27.6941 -27.6941 -27.6938 -27.6938 -27.6913 -27.6913 -13.1838 -13.1838 -13.1836 -13.1836 -13.1834 -13.1834 -13.1833 -13.1833 -13.1637 -13.1637 -13.1636 -13.1636 -13.1628 -13.1628 -13.1624 -13.1624 -12.1546 -12.1546 -12.1539 -12.1539 -12.1531 -12.1531 -12.1526 -12.1526 -12.1406 -12.1406 -12.1400 -12.1400 -12.1394 -12.1394 -12.1386 -12.1386 -12.1276 -12.1276 -12.1267 -12.1267 -12.1258 -12.1258 -12.1247 -12.1247 -10.5375 -10.5375 -10.5274 -10.5274 -10.5262 -10.5262 -10.5147 -10.5147 -9.4404 -9.4404 -9.4323 -9.4323 -9.4169 -9.4169 -9.4063 -9.4063 -9.3756 -9.3756 -9.3661 -9.3661 -9.3459 -9.3459 -9.3407 -9.3407 0.7515 0.7515 1.0273 1.0273 1.1689 1.1689 1.2346 1.2346 4.3944 4.3944 4.6010 4.6010 4.7141 4.7141 4.9942 4.9942 5.3742 5.3742 6.0375 6.0375 6.2248 6.2248 6.3725 6.3725 6.6220 6.6220 6.9096 6.9096 6.9791 6.9791 7.2610 7.2610 8.7757 8.7757 9.0602 9.0602 9.1537 9.1537 9.3137 9.3137 9.6568 9.6568 9.9724 9.9724 10.1025 10.1025 10.2288 10.2288 11.0444 11.0444 11.1882 11.1882 11.2353 11.2353 11.4769 11.4770 11.5347 11.5347 11.5881 11.5881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2005 0.1874 ( 18173 PWs) bands (ev): -68.1270 -68.1270 -68.1270 -68.1270 -68.1269 -68.1269 -68.1269 -68.1269 -35.0669 -35.0669 -35.0669 -35.0669 -35.0666 -35.0666 -35.0666 -35.0666 -34.7817 -34.7817 -34.7817 -34.7817 -34.7813 -34.7813 -34.7813 -34.7813 -34.7761 -34.7761 -34.7761 -34.7761 -34.7758 -34.7758 -34.7758 -34.7758 -27.6963 -27.6963 -27.6953 -27.6953 -27.6926 -27.6926 -27.6916 -27.6916 -13.1839 -13.1839 -13.1838 -13.1838 -13.1833 -13.1833 -13.1831 -13.1831 -13.1639 -13.1639 -13.1637 -13.1637 -13.1626 -13.1626 -13.1623 -13.1623 -12.1546 -12.1546 -12.1541 -12.1541 -12.1528 -12.1528 -12.1526 -12.1526 -12.1406 -12.1406 -12.1404 -12.1404 -12.1391 -12.1391 -12.1385 -12.1385 -12.1272 -12.1272 -12.1266 -12.1266 -12.1259 -12.1259 -12.1250 -12.1250 -10.5359 -10.5359 -10.5319 -10.5319 -10.5215 -10.5215 -10.5168 -10.5168 -9.4392 -9.4392 -9.4356 -9.4356 -9.4146 -9.4146 -9.4101 -9.4101 -9.3731 -9.3731 -9.3678 -9.3678 -9.3431 -9.3431 -9.3403 -9.3403 0.8407 0.8407 0.9986 0.9986 1.1554 1.1554 1.1946 1.1946 4.2102 4.2102 4.3622 4.3622 4.6676 4.6676 4.8274 4.8274 5.8667 5.8667 6.3768 6.3768 6.4504 6.4504 6.5644 6.5644 6.7455 6.7455 6.9502 6.9502 7.1015 7.1015 7.2596 7.2596 8.3945 8.3945 8.6804 8.6804 9.0321 9.0321 9.1425 9.1425 9.3769 9.3769 9.6029 9.6029 9.9654 9.9654 10.1266 10.1266 10.5357 10.5357 11.1085 11.1085 11.2828 11.2828 11.6204 11.6204 11.7162 11.7163 11.8155 11.8155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2092 ev ! total energy = -1439.87918277 Ry Harris-Foulkes estimate = -1439.87918277 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -774.96090258 Ry hartree contribution = 429.74964518 Ry xc contribution = -336.26440030 Ry ewald contribution = -758.40342344 Ry smearing contrib. (-TS) = -0.00010163 Ry convergence has been achieved in 8 iterations Writing output data file SrMgSn.save init_run : 4.06s CPU 4.25s WALL ( 1 calls) electrons : 120.90s CPU 123.45s WALL ( 1 calls) Called by init_run: wfcinit : 3.42s CPU 3.49s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 105.94s CPU 106.91s WALL ( 9 calls) sum_band : 13.44s CPU 14.26s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.10s WALL ( 9 calls) newd : 1.43s CPU 2.15s WALL ( 9 calls) mix_rho : 0.06s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.19s WALL ( 228 calls) cegterg : 102.12s CPU 103.03s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.16s WALL ( 108 calls) addusdens : 0.88s CPU 1.56s WALL ( 9 calls) Called by *egterg: h_psi : 59.92s CPU 60.76s WALL ( 638 calls) s_psi : 5.62s CPU 5.62s WALL ( 638 calls) g_psi : 0.10s CPU 0.10s WALL ( 518 calls) cdiaghg : 26.66s CPU 26.75s WALL ( 614 calls) cegterg:over : 4.78s CPU 4.80s WALL ( 518 calls) cegterg:upda : 3.99s CPU 3.99s WALL ( 518 calls) cegterg:last : 1.37s CPU 1.36s WALL ( 108 calls) cdiaghg:chol : 1.35s CPU 1.36s WALL ( 614 calls) cdiaghg:inve : 1.07s CPU 1.05s WALL ( 614 calls) cdiaghg:para : 2.12s CPU 2.13s WALL ( 1228 calls) Called by h_psi: h_psi:vloc : 50.18s CPU 50.99s WALL ( 638 calls) h_psi:vnl : 9.59s CPU 9.61s WALL ( 638 calls) add_vuspsi : 4.94s CPU 4.89s WALL ( 638 calls) General routines calbec : 6.29s CPU 6.35s WALL ( 746 calls) fft : 0.25s CPU 0.27s WALL ( 273 calls) ffts : 0.03s CPU 0.04s WALL ( 72 calls) fftw : 56.63s CPU 57.48s WALL ( 226496 calls) interpolate : 0.12s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 30.76s CPU 31.07s WALL ( 226841 calls) PWSCF : 2m13.11s CPU 2m17.87s WALL This run was terminated on: 7:30:48 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=