Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:49:28 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 54 15 3038 3038 437 Max 56 56 16 3043 3043 442 Sum 1977 1977 545 109491 109491 15779 bravais-lattice index = 14 lattice parameter (alat) = 8.8029 a.u. unit-cell volume = 1133.7168 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.802911 celldm(2)= 1.000000 celldm(3)= 1.661980 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.661980 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.601692 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 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. # 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 Mn 15.00 54.93800 Mn( 1.00) Sn 14.00 118.71000 Sn( 1.00) Sr 10.00 87.62000 Sr( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2005640), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2005640), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2005640), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2005640), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2005640), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2005640), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 109491 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 764, 94) NL pseudopotentials 1.19 Mb ( 382, 204) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3040) G-vector shells 0.01 Mb ( 1360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.38 Mb ( 764, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.59 Mb ( 204, 2, 94) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 77.98157, renormalised to 78.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 11.4 secs total energy = -873.45538660 Ry Harris-Foulkes estimate = -875.80547502 Ry estimated scf accuracy < 2.79239208 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 5.2 total cpu time spent up to now is 19.6 secs total energy = -869.79420682 Ry Harris-Foulkes estimate = -887.30185563 Ry estimated scf accuracy < 101.20051372 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 7.4 total cpu time spent up to now is 29.6 secs total energy = -875.46880582 Ry Harris-Foulkes estimate = -875.52137768 Ry estimated scf accuracy < 0.10351782 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 6.1 total cpu time spent up to now is 37.0 secs total energy = -875.48471812 Ry Harris-Foulkes estimate = -875.52577938 Ry estimated scf accuracy < 0.38368850 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.5 total cpu time spent up to now is 41.9 secs total energy = -875.50363787 Ry Harris-Foulkes estimate = -875.50403528 Ry estimated scf accuracy < 0.00162769 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 6.8 total cpu time spent up to now is 50.0 secs total energy = -875.50428179 Ry Harris-Foulkes estimate = -875.50463749 Ry estimated scf accuracy < 0.00151597 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 1.1 total cpu time spent up to now is 54.4 secs total energy = -875.50442850 Ry Harris-Foulkes estimate = -875.50450458 Ry estimated scf accuracy < 0.00031399 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 2.1 total cpu time spent up to now is 59.2 secs total energy = -875.50447128 Ry Harris-Foulkes estimate = -875.50447195 Ry estimated scf accuracy < 0.00000483 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-09, avg # of iterations = 3.8 total cpu time spent up to now is 65.7 secs total energy = -875.50447291 Ry Harris-Foulkes estimate = -875.50447308 Ry estimated scf accuracy < 0.00000064 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 2.1 total cpu time spent up to now is 70.9 secs total energy = -875.50447297 Ry Harris-Foulkes estimate = -875.50447308 Ry estimated scf accuracy < 0.00000120 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 2.1 total cpu time spent up to now is 75.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13689 PWs) bands (ev): -69.1292 -69.1292 -69.1268 -69.1268 -38.9365 -38.9365 -38.9256 -38.9256 -37.7577 -37.7577 -37.7377 -37.7377 -37.7165 -37.7165 -37.7134 -37.7134 -25.6916 -25.6916 -25.6847 -25.6847 -12.9212 -12.9212 -12.9187 -12.9187 -12.9002 -12.9002 -12.8976 -12.8976 -11.8893 -11.8893 -11.8871 -11.8871 -11.8661 -11.8661 -11.8618 -11.8618 -11.8610 -11.8610 -11.8591 -11.8591 -8.6421 -8.6421 -8.6068 -8.6068 -7.5551 -7.5551 -7.5049 -7.5049 -7.4893 -7.4893 -7.4832 -7.4832 1.1246 1.1246 2.3582 2.3582 5.7616 5.7616 7.6029 7.6029 7.8323 7.8323 7.8540 7.8540 7.9687 7.9687 8.2554 8.2554 8.2829 8.2829 8.4709 8.4709 8.6215 8.6215 9.0349 9.0349 9.1755 9.1755 9.3652 9.3652 9.5974 9.5974 9.6266 9.6266 10.5034 10.5034 10.5946 10.5946 10.6221 10.6221 10.6245 10.6245 10.6457 10.6457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006 ( 13710 PWs) bands (ev): -69.1290 -69.1290 -69.1286 -69.1286 -38.9366 -38.9366 -38.9256 -38.9256 -37.7577 -37.7577 -37.7377 -37.7377 -37.7166 -37.7166 -37.7134 -37.7134 -25.6914 -25.6914 -25.6848 -25.6848 -12.9213 -12.9213 -12.9187 -12.9187 -12.9001 -12.9001 -12.8978 -12.8978 -11.8894 -11.8894 -11.8871 -11.8871 -11.8661 -11.8661 -11.8625 -11.8625 -11.8608 -11.8608 -11.8592 -11.8592 -8.6365 -8.6365 -8.6119 -8.6119 -7.5450 -7.5450 -7.5025 -7.5025 -7.4998 -7.4998 -7.4856 -7.4856 1.2959 1.2959 2.1337 2.1337 6.0469 6.0469 7.0253 7.0253 7.6016 7.6016 8.0042 8.0042 8.1881 8.1881 8.2547 8.2547 8.2865 8.2865 8.6858 8.6858 8.7475 8.7475 8.7784 8.7784 9.0151 9.0151 9.1917 9.1917 9.3894 9.3894 9.6228 9.6228 10.0282 10.0282 10.2309 10.2309 10.3299 10.3299 10.7502 10.7502 11.2153 11.2153 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 0.9994 0.9994 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 13725 PWs) bands (ev): -69.1305 -69.1305 -69.1279 -69.1279 -38.9355 -38.9355 -38.9267 -38.9267 -37.7559 -37.7559 -37.7398 -37.7398 -37.7163 -37.7163 -37.7137 -37.7137 -25.6900 -25.6900 -25.6845 -25.6845 -12.9211 -12.9211 -12.9190 -12.9190 -12.8998 -12.8998 -12.8977 -12.8977 -11.8899 -11.8899 -11.8878 -11.8878 -11.8652 -11.8652 -11.8615 -11.8615 -11.8605 -11.8605 -11.8596 -11.8596 -8.6429 -8.6429 -8.6148 -8.6148 -7.5537 -7.5537 -7.5173 -7.5173 -7.5012 -7.5012 -7.4853 -7.4853 1.3736 1.3736 2.4523 2.4523 5.9675 5.9675 7.2456 7.2456 7.6076 7.6076 7.8656 7.8656 7.9101 7.9101 8.0359 8.0359 8.2788 8.2788 8.3861 8.3861 8.4237 8.4237 8.8759 8.8759 8.9706 8.9706 9.0683 9.0683 9.1228 9.1228 9.3133 9.3133 9.6218 9.6218 10.4334 10.4334 10.7761 10.7761 10.9685 10.9685 11.1418 11.1418 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 0.1153 0.1153 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2006 ( 13725 PWs) bands (ev): -69.1297 -69.1297 -69.1289 -69.1289 -38.9356 -38.9356 -38.9267 -38.9267 -37.7559 -37.7559 -37.7397 -37.7397 -37.7163 -37.7163 -37.7137 -37.7137 -25.6899 -25.6899 -25.6846 -25.6846 -12.9211 -12.9211 -12.9190 -12.9190 -12.8998 -12.8998 -12.8979 -12.8979 -11.8899 -11.8899 -11.8878 -11.8878 -11.8652 -11.8652 -11.8620 -11.8620 -11.8605 -11.8605 -11.8597 -11.8597 -8.6386 -8.6386 -8.6189 -8.6189 -7.5478 -7.5478 -7.5220 -7.5220 -7.4999 -7.4999 -7.4876 -7.4876 1.5206 1.5206 2.2950 2.2950 5.9837 5.9837 6.9722 6.9722 7.5546 7.5546 7.5932 7.5932 7.8281 7.8281 8.2735 8.2735 8.4040 8.4040 8.5533 8.5533 8.5819 8.5819 8.9250 8.9250 8.9725 8.9725 9.0433 9.0433 9.0716 9.0716 9.3596 9.3596 9.4894 9.4894 10.1902 10.1902 10.3714 10.3714 11.4220 11.4220 11.6134 11.6438 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 0.0035 0.0035 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 13685 PWs) bands (ev): -69.1281 -69.1281 -69.1275 -69.1275 -38.9328 -38.9328 -38.9294 -38.9294 -37.7510 -37.7510 -37.7448 -37.7448 -37.7155 -37.7155 -37.7145 -37.7145 -25.6869 -25.6869 -25.6848 -25.6848 -12.9206 -12.9206 -12.9198 -12.9198 -12.8990 -12.8990 -12.8981 -12.8981 -11.8903 -11.8903 -11.8894 -11.8894 -11.8632 -11.8632 -11.8612 -11.8612 -11.8606 -11.8606 -11.8601 -11.8601 -8.6418 -8.6418 -8.6313 -8.6313 -7.5593 -7.5593 -7.5471 -7.5471 -7.5006 -7.5006 -7.4887 -7.4887 1.9773 1.9773 2.4630 2.4630 6.4061 6.4061 6.5192 6.5192 6.9202 6.9202 7.4827 7.4827 7.7216 7.7216 8.0181 8.0181 8.2972 8.2972 8.3811 8.3811 8.4688 8.4688 8.5365 8.5365 8.6161 8.6161 8.7780 8.7780 8.8506 8.8506 9.0342 9.0342 9.8123 9.8123 10.1009 10.1009 11.4745 11.4745 11.4937 11.4938 12.0250 12.0250 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 0.9943 0.9943 0.4566 0.4566 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 0.4000 0.2006 ( 13693 PWs) bands (ev): -69.1282 -69.1282 -69.1278 -69.1278 -38.9328 -38.9328 -38.9294 -38.9294 -37.7510 -37.7510 -37.7448 -37.7448 -37.7155 -37.7155 -37.7145 -37.7145 -25.6868 -25.6868 -25.6848 -25.6848 -12.9207 -12.9207 -12.9198 -12.9198 -12.8990 -12.8990 -12.8982 -12.8982 -11.8904 -11.8904 -11.8894 -11.8894 -11.8632 -11.8632 -11.8613 -11.8613 -11.8607 -11.8607 -11.8602 -11.8602 -8.6403 -8.6403 -8.6330 -8.6330 -7.5601 -7.5601 -7.5519 -7.5519 -7.4951 -7.4951 -7.4872 -7.4872 2.0658 2.0658 2.4568 2.4568 5.7372 5.7372 6.3135 6.3135 7.3598 7.3598 7.6479 7.6479 7.6916 7.6916 8.0529 8.0529 8.4040 8.4040 8.4190 8.4190 8.5297 8.5297 8.6005 8.6005 8.6462 8.6462 8.7658 8.7658 9.1581 9.1581 9.4110 9.4110 9.7128 9.7128 10.0106 10.0106 10.3128 10.3128 10.9059 10.9059 12.5245 12.5245 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 0.9977 0.9977 0.0000 0.0000 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 0.2000-0.0000 ( 13716 PWs) bands (ev): -69.1298 -69.1298 -69.1280 -69.1280 -38.9347 -38.9347 -38.9276 -38.9276 -37.7546 -37.7546 -37.7416 -37.7416 -37.7159 -37.7159 -37.7138 -37.7138 -25.6887 -25.6887 -25.6841 -25.6841 -12.9207 -12.9207 -12.9190 -12.9190 -12.8995 -12.8995 -12.8978 -12.8978 -11.8897 -11.8897 -11.8879 -11.8879 -11.8650 -11.8650 -11.8615 -11.8615 -11.8602 -11.8602 -11.8596 -11.8596 -8.6442 -8.6442 -8.6218 -8.6218 -7.5498 -7.5498 -7.5260 -7.5260 -7.5112 -7.5112 -7.4942 -7.4942 1.5852 1.5852 2.5035 2.5035 6.1650 6.1650 7.2283 7.2283 7.3090 7.3090 7.6475 7.6475 7.9156 7.9156 7.9931 7.9931 8.2301 8.2301 8.4087 8.4087 8.5013 8.5013 8.5706 8.5706 8.8895 8.8895 8.9248 8.9248 9.2109 9.2109 9.2616 9.2616 9.4292 9.4292 9.5928 9.5928 10.2133 10.2133 11.3540 11.3540 11.7417 11.7417 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 0.0460 0.0460 0.0036 0.0036 0.0000 0.0000 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 0.2000 0.2006 ( 13713 PWs) bands (ev): -69.1299 -69.1299 -69.1278 -69.1278 -38.9347 -38.9347 -38.9276 -38.9276 -37.7545 -37.7545 -37.7416 -37.7416 -37.7159 -37.7159 -37.7138 -37.7138 -25.6886 -25.6886 -25.6842 -25.6842 -12.9207 -12.9207 -12.9190 -12.9190 -12.8995 -12.8995 -12.8980 -12.8980 -11.8897 -11.8897 -11.8879 -11.8879 -11.8649 -11.8649 -11.8618 -11.8618 -11.8603 -11.8603 -11.8598 -11.8598 -8.6407 -8.6407 -8.6251 -8.6251 -7.5473 -7.5473 -7.5289 -7.5289 -7.5095 -7.5095 -7.4950 -7.4950 1.7098 1.7098 2.4008 2.4008 6.0359 6.0359 6.9172 6.9172 7.4998 7.4998 7.5596 7.5596 7.8517 7.8517 8.1052 8.1052 8.2146 8.2146 8.4908 8.4908 8.5144 8.5144 8.5659 8.5659 8.5873 8.5873 8.9213 8.9213 8.9604 8.9604 9.1038 9.1038 9.9667 9.9667 10.2273 10.2273 10.6567 10.6567 11.1529 11.1529 11.6138 11.6138 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 0.0046 0.0046 0.0003 0.0003 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 0.4000-0.0000 ( 13675 PWs) bands (ev): -69.1278 -69.1278 -69.1272 -69.1272 -38.9325 -38.9325 -38.9298 -38.9298 -37.7509 -37.7509 -37.7459 -37.7459 -37.7150 -37.7150 -37.7141 -37.7141 -25.6859 -25.6859 -25.6841 -25.6841 -12.9199 -12.9199 -12.9193 -12.9193 -12.8989 -12.8989 -12.8982 -12.8982 -11.8895 -11.8895 -11.8880 -11.8880 -11.8641 -11.8641 -11.8627 -11.8627 -11.8594 -11.8594 -11.8589 -11.8589 -8.6444 -8.6444 -8.6361 -8.6361 -7.5585 -7.5585 -7.5445 -7.5445 -7.5156 -7.5156 -7.4985 -7.4985 2.0819 2.0819 2.4713 2.4713 6.6061 6.6061 6.6457 6.6457 6.7807 6.7807 7.4952 7.4952 7.9277 7.9277 7.9922 7.9922 8.1203 8.1203 8.3336 8.3336 8.5049 8.5049 8.5866 8.5866 8.7354 8.7354 8.8855 8.8855 8.9372 8.9372 9.0979 9.0979 9.3049 9.3049 9.5094 9.5094 10.6592 10.6592 11.0170 11.0170 11.8527 11.8527 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 0.9997 0.9997 0.0607 0.0607 0.0014 0.0014 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 0.4000 0.2006 ( 13695 PWs) bands (ev): -69.1282 -69.1282 -69.1281 -69.1281 -38.9326 -38.9326 -38.9298 -38.9298 -37.7509 -37.7509 -37.7459 -37.7459 -37.7150 -37.7150 -37.7141 -37.7141 -25.6858 -25.6858 -25.6842 -25.6842 -12.9199 -12.9199 -12.9193 -12.9193 -12.8990 -12.8990 -12.8984 -12.8984 -11.8895 -11.8895 -11.8880 -11.8880 -11.8641 -11.8641 -11.8627 -11.8627 -11.8597 -11.8597 -11.8591 -11.8591 -8.6431 -8.6431 -8.6373 -8.6373 -7.5606 -7.5606 -7.5467 -7.5467 -7.5122 -7.5122 -7.4966 -7.4966 2.1558 2.1558 2.4756 2.4756 6.0495 6.0495 6.4657 6.4657 7.2464 7.2464 7.4647 7.4647 7.7254 7.7254 7.8545 7.8545 8.1648 8.1648 8.3097 8.3097 8.5750 8.5750 8.6043 8.6043 8.6968 8.6968 8.8562 8.8562 8.9226 8.9226 9.2548 9.2548 9.7355 9.7355 9.9174 9.9174 10.5897 10.5897 10.8359 10.8359 12.1086 12.1086 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 0.3573 0.3573 0.0042 0.0042 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 0.4000-0.0000 ( 13670 PWs) bands (ev): -69.1279 -69.1279 -69.1269 -69.1269 -38.9318 -38.9318 -38.9307 -38.9307 -37.7501 -37.7501 -37.7482 -37.7482 -37.7140 -37.7140 -37.7137 -37.7137 -25.6840 -25.6840 -25.6834 -25.6834 -12.9188 -12.9188 -12.9184 -12.9184 -12.8988 -12.8988 -12.8985 -12.8985 -11.8876 -11.8876 -11.8864 -11.8864 -11.8648 -11.8648 -11.8642 -11.8642 -11.8584 -11.8584 -11.8579 -11.8579 -8.6483 -8.6483 -8.6452 -8.6452 -7.5642 -7.5642 -7.5546 -7.5546 -7.5213 -7.5213 -7.5096 -7.5096 2.2988 2.2988 2.4452 2.4452 6.6169 6.6169 6.8105 6.8105 7.0428 7.0428 7.4624 7.4624 7.5448 7.5448 7.9169 7.9169 8.1588 8.1588 8.3119 8.3119 8.6952 8.6952 8.7476 8.7476 8.8208 8.8208 8.8455 8.8455 9.0906 9.0906 9.1076 9.1076 9.1533 9.1533 9.3758 9.3758 10.2764 10.2764 10.4145 10.4145 11.3118 11.3118 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 0.9994 0.9994 0.8824 0.8824 0.5494 0.5494 0.0000 0.0000 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 0.4000 0.2006 ( 13696 PWs) bands (ev): -69.1286 -69.1286 -69.1278 -69.1278 -38.9318 -38.9318 -38.9307 -38.9307 -37.7501 -37.7501 -37.7482 -37.7482 -37.7141 -37.7141 -37.7137 -37.7137 -25.6840 -25.6840 -25.6834 -25.6834 -12.9188 -12.9188 -12.9184 -12.9184 -12.8989 -12.8989 -12.8986 -12.8986 -11.8876 -11.8876 -11.8864 -11.8864 -11.8646 -11.8646 -11.8641 -11.8641 -11.8588 -11.8588 -11.8582 -11.8582 -8.6476 -8.6476 -8.6454 -8.6454 -7.5647 -7.5647 -7.5526 -7.5526 -7.5227 -7.5227 -7.5093 -7.5093 2.3457 2.3457 2.4706 2.4706 6.6511 6.6511 6.7716 6.7716 6.9597 6.9597 7.3021 7.3021 7.5030 7.5030 7.7147 7.7147 7.8839 7.8839 8.0514 8.0514 8.5803 8.5803 8.7262 8.7262 8.7461 8.7461 8.8157 8.8157 8.8616 8.8616 9.1624 9.1624 9.8465 9.8465 9.9219 9.9219 10.4771 10.4771 10.5672 10.5672 12.0153 12.0153 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 0.9999 0.9999 0.9995 0.9995 0.9160 0.9160 0.2718 0.2718 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 8.8482 ev ! total energy = -875.50447303 Ry Harris-Foulkes estimate = -875.50447303 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -502.64505915 Ry hartree contribution = 283.02707891 Ry xc contribution = -178.16273553 Ry ewald contribution = -477.72295989 Ry smearing contrib. (-TS) = -0.00079737 Ry convergence has been achieved in 11 iterations Writing output data file SrMnSn.save init_run : 2.06s CPU 2.16s WALL ( 1 calls) electrons : 70.90s CPU 71.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.71s CPU 1.74s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 60.84s CPU 61.38s WALL ( 11 calls) sum_band : 8.59s CPU 8.68s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.41s CPU 1.46s WALL ( 12 calls) mix_rho : 0.07s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.22s WALL ( 276 calls) cegterg : 57.73s CPU 58.20s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.64s WALL ( 132 calls) addusdens : 0.94s CPU 0.95s WALL ( 11 calls) Called by *egterg: h_psi : 37.24s CPU 37.59s WALL ( 673 calls) s_psi : 2.15s CPU 2.12s WALL ( 673 calls) g_psi : 0.10s CPU 0.11s WALL ( 529 calls) cdiaghg : 10.39s CPU 10.53s WALL ( 661 calls) cegterg:over : 3.06s CPU 3.07s WALL ( 529 calls) cegterg:upda : 2.87s CPU 2.88s WALL ( 529 calls) cegterg:last : 1.17s CPU 1.16s WALL ( 144 calls) cdiaghg:chol : 0.66s CPU 0.64s WALL ( 661 calls) cdiaghg:inve : 0.46s CPU 0.46s WALL ( 661 calls) cdiaghg:para : 0.83s CPU 0.83s WALL ( 1322 calls) Called by h_psi: h_psi:vloc : 32.14s CPU 32.40s WALL ( 673 calls) h_psi:vnl : 4.90s CPU 4.99s WALL ( 673 calls) add_vuspsi : 2.54s CPU 2.59s WALL ( 673 calls) General routines calbec : 3.14s CPU 3.19s WALL ( 805 calls) fft : 0.10s CPU 0.11s WALL ( 224 calls) fftw : 35.79s CPU 36.19s WALL ( 165216 calls) Parallel routines fft_scatter : 11.02s CPU 10.95s WALL ( 165440 calls) PWSCF : 1m17.01s CPU 1m18.96s WALL This run was terminated on: 20:50:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=