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 3030 3030 435 Max 56 56 16 3033 3033 440 Sum 1961 1961 545 109099 109099 15723 bravais-lattice index = 14 lattice parameter (alat) = 8.7872 a.u. unit-cell volume = 1129.3885 (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)= 8.787226 celldm(2)= 1.000000 celldm(3)= 1.664516 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 1.664516 ) 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 0.600775 ) 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 0.2002584), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2002584), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2002584), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2002584), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2002584), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2002584), 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: 109099 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 768, 94) NL pseudopotentials 1.20 Mb ( 384, 204) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3033) G-vector shells 0.01 Mb ( 1479) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.41 Mb ( 768, 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 4.5 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.8 secs total energy = -875.57225702 Ry Harris-Foulkes estimate = -876.06153081 Ry estimated scf accuracy < 0.66421999 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 4.0 total cpu time spent up to now is 22.8 secs total energy = -875.14137172 Ry Harris-Foulkes estimate = -876.24738769 Ry estimated scf accuracy < 3.62604094 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 5.5 total cpu time spent up to now is 29.9 secs total energy = -874.93606219 Ry Harris-Foulkes estimate = -876.84881830 Ry estimated scf accuracy < 20.43503994 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 4.6 total cpu time spent up to now is 36.4 secs total energy = -875.86521515 Ry Harris-Foulkes estimate = -875.88187868 Ry estimated scf accuracy < 0.04851257 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-05, avg # of iterations = 3.8 total cpu time spent up to now is 42.1 secs total energy = -875.87179658 Ry Harris-Foulkes estimate = -875.87293499 Ry estimated scf accuracy < 0.00578513 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-06, avg # of iterations = 3.7 total cpu time spent up to now is 47.5 secs total energy = -875.87235295 Ry Harris-Foulkes estimate = -875.87253745 Ry estimated scf accuracy < 0.00065191 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-07, avg # of iterations = 5.0 total cpu time spent up to now is 53.2 secs total energy = -875.87247126 Ry Harris-Foulkes estimate = -875.87250005 Ry estimated scf accuracy < 0.00011869 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.8 total cpu time spent up to now is 58.3 secs total energy = -875.87248957 Ry Harris-Foulkes estimate = -875.87249213 Ry estimated scf accuracy < 0.00000855 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.7 total cpu time spent up to now is 63.5 secs total energy = -875.87249111 Ry Harris-Foulkes estimate = -875.87249108 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 4.0 total cpu time spent up to now is 70.0 secs total energy = -875.87249120 Ry Harris-Foulkes estimate = -875.87249120 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 2.7 total cpu time spent up to now is 75.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13665 PWs) bands (ev): -68.9685 -68.9685 -68.9644 -68.9644 -38.7465 -38.7465 -38.7352 -38.7352 -37.5903 -37.5903 -37.5712 -37.5712 -37.4846 -37.4846 -37.4819 -37.4819 -26.2986 -26.2986 -26.2860 -26.2860 -11.9878 -11.9878 -11.9874 -11.9874 -11.9774 -11.9774 -11.9747 -11.9747 -10.9552 -10.9552 -10.9548 -10.9548 -10.9497 -10.9497 -10.9461 -10.9461 -10.9421 -10.9421 -10.9373 -10.9373 -9.1388 -9.1388 -9.0815 -9.0815 -8.0109 -8.0109 -8.0059 -8.0059 -7.9457 -7.9457 -7.9256 -7.9256 1.1534 1.1534 2.3162 2.3162 5.9605 5.9605 7.4054 7.4054 7.7069 7.7069 7.7927 7.7927 8.2252 8.2252 8.3966 8.3966 8.5324 8.5324 8.6045 8.6045 9.0268 9.0268 9.4856 9.4856 9.5093 9.5093 9.5656 9.5656 9.9179 9.9179 9.9429 9.9429 10.6029 10.6029 10.9648 10.9648 11.2399 11.2399 11.6775 11.6775 11.7815 11.7815 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 0.2003 ( 13662 PWs) bands (ev): -68.9673 -68.9673 -68.9654 -68.9654 -38.7465 -38.7465 -38.7352 -38.7352 -37.5903 -37.5903 -37.5712 -37.5712 -37.4846 -37.4846 -37.4818 -37.4818 -26.2985 -26.2985 -26.2861 -26.2861 -11.9877 -11.9877 -11.9875 -11.9875 -11.9769 -11.9769 -11.9754 -11.9754 -10.9552 -10.9552 -10.9548 -10.9548 -10.9490 -10.9490 -10.9468 -10.9468 -10.9427 -10.9427 -10.9375 -10.9375 -9.1366 -9.1366 -9.0831 -9.0831 -8.0106 -8.0106 -8.0012 -8.0012 -7.9459 -7.9459 -7.9300 -7.9300 1.3179 1.3179 2.1152 2.1152 6.1636 6.1636 6.9605 6.9605 7.7280 7.7280 7.8223 7.8223 8.2246 8.2246 8.3668 8.3668 8.5725 8.5725 8.6696 8.6696 9.1831 9.1831 9.4576 9.4576 9.4890 9.4890 9.5395 9.5395 9.5580 9.5580 9.9207 9.9207 9.9672 9.9672 11.1748 11.1748 11.3511 11.3511 11.3913 11.3913 12.5077 12.5081 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 0.9772 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13675 PWs) bands (ev): -68.9682 -68.9682 -68.9652 -68.9652 -38.7455 -38.7455 -38.7363 -38.7363 -37.5886 -37.5886 -37.5731 -37.5731 -37.4843 -37.4843 -37.4821 -37.4821 -26.2968 -26.2968 -26.2866 -26.2866 -11.9884 -11.9884 -11.9875 -11.9875 -11.9770 -11.9770 -11.9748 -11.9748 -10.9565 -10.9565 -10.9564 -10.9564 -10.9495 -10.9495 -10.9466 -10.9466 -10.9412 -10.9412 -10.9372 -10.9372 -9.1372 -9.1372 -9.0911 -9.0911 -8.0218 -8.0218 -8.0039 -8.0039 -7.9544 -7.9544 -7.9266 -7.9266 1.3977 1.3977 2.4180 2.4180 6.2327 6.2327 7.1338 7.1338 7.3267 7.3267 7.7261 7.7261 7.7944 7.7944 8.2943 8.2943 8.3280 8.3280 8.9684 8.9684 9.0193 9.0193 9.1819 9.1819 9.2997 9.2997 9.3985 9.3985 9.7825 9.7825 10.0371 10.0371 10.1768 10.1768 10.8174 10.8174 11.0882 11.0882 11.5299 11.5299 11.6612 11.6612 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 0.9791 0.9791 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 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 0.2003 ( 13675 PWs) bands (ev): -68.9672 -68.9672 -68.9664 -68.9664 -38.7455 -38.7455 -38.7363 -38.7363 -37.5886 -37.5886 -37.5731 -37.5731 -37.4844 -37.4844 -37.4821 -37.4821 -26.2967 -26.2967 -26.2867 -26.2867 -11.9884 -11.9884 -11.9875 -11.9875 -11.9767 -11.9767 -11.9754 -11.9754 -10.9567 -10.9567 -10.9564 -10.9564 -10.9491 -10.9491 -10.9471 -10.9471 -10.9416 -10.9416 -10.9375 -10.9375 -9.1354 -9.1354 -9.0923 -9.0923 -8.0219 -8.0219 -8.0023 -8.0023 -7.9530 -7.9530 -7.9288 -7.9288 1.5437 1.5437 2.2643 2.2643 6.2790 6.2790 6.7768 6.7768 7.4262 7.4262 7.7416 7.7416 7.7856 7.7856 8.2603 8.2603 8.3306 8.3306 8.9692 8.9692 9.0592 9.0592 9.2594 9.2594 9.2968 9.2968 9.3930 9.3930 9.5670 9.5670 9.9651 9.9651 10.1145 10.1145 10.8301 10.8301 11.4173 11.4173 11.6404 11.6404 11.9629 11.9629 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 0.1356 0.1356 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 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 ( 13641 PWs) bands (ev): -68.9657 -68.9657 -68.9654 -68.9654 -38.7426 -38.7426 -38.7391 -38.7391 -37.5838 -37.5838 -37.5779 -37.5779 -37.4837 -37.4837 -37.4828 -37.4828 -26.2927 -26.2927 -26.2888 -26.2888 -11.9888 -11.9888 -11.9882 -11.9882 -11.9762 -11.9762 -11.9754 -11.9754 -10.9593 -10.9593 -10.9592 -10.9592 -10.9484 -10.9484 -10.9473 -10.9473 -10.9393 -10.9393 -10.9377 -10.9377 -9.1297 -9.1297 -9.1122 -9.1122 -8.0330 -8.0330 -8.0195 -8.0195 -7.9498 -7.9498 -7.9330 -7.9330 1.9931 1.9931 2.4567 2.4567 6.2799 6.2799 6.4969 6.4969 6.9752 6.9752 7.7054 7.7054 7.8131 7.8131 7.9608 7.9608 8.5856 8.5856 8.7372 8.7372 8.8320 8.8320 8.9562 8.9562 9.0775 9.0775 9.1673 9.1673 9.3775 9.3775 9.4802 9.4802 10.3356 10.3356 10.5302 10.5302 11.7302 11.7302 12.0830 12.0830 12.4263 12.4263 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 0.9927 0.9927 0.0000 0.0000 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 0.2003 ( 13641 PWs) bands (ev): -68.9662 -68.9662 -68.9647 -68.9647 -38.7427 -38.7427 -38.7391 -38.7391 -37.5838 -37.5838 -37.5778 -37.5778 -37.4837 -37.4837 -37.4828 -37.4828 -26.2927 -26.2927 -26.2888 -26.2888 -11.9888 -11.9888 -11.9882 -11.9882 -11.9762 -11.9762 -11.9757 -11.9757 -10.9595 -10.9595 -10.9592 -10.9592 -10.9482 -10.9482 -10.9475 -10.9475 -10.9396 -10.9396 -10.9380 -10.9380 -9.1289 -9.1289 -9.1126 -9.1126 -8.0340 -8.0340 -8.0210 -8.0210 -7.9468 -7.9468 -7.9321 -7.9321 2.0847 2.0847 2.4352 2.4352 5.8887 5.8887 6.1687 6.1687 7.4098 7.4098 7.7467 7.7467 7.8337 7.8337 7.9511 7.9511 8.5968 8.5968 8.8020 8.8020 8.8756 8.8756 8.9661 8.9661 9.0984 9.0984 9.1513 9.1513 9.6148 9.6148 9.9475 9.9475 10.2185 10.2185 10.3729 10.3729 10.9618 10.9618 11.6581 11.6581 12.5587 12.5590 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 0.9978 0.9978 0.0000 0.0000 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 ( 13670 PWs) bands (ev): -68.9671 -68.9671 -68.9660 -68.9660 -38.7446 -38.7446 -38.7372 -38.7372 -37.5871 -37.5871 -37.5746 -37.5746 -37.4841 -37.4841 -37.4823 -37.4823 -26.2953 -26.2953 -26.2870 -26.2870 -11.9880 -11.9880 -11.9876 -11.9876 -11.9768 -11.9768 -11.9750 -11.9750 -10.9570 -10.9570 -10.9563 -10.9563 -10.9493 -10.9493 -10.9472 -10.9472 -10.9403 -10.9403 -10.9373 -10.9373 -9.1368 -9.1368 -9.0995 -9.0995 -8.0290 -8.0290 -8.0032 -8.0032 -7.9648 -7.9648 -7.9299 -7.9299 1.6107 1.6107 2.4916 2.4916 6.4734 6.4734 7.0135 7.0135 7.1435 7.1435 7.4552 7.4552 7.7930 7.7930 8.0893 8.0893 8.3687 8.3687 8.8578 8.8578 8.9412 8.9412 8.9594 8.9594 9.2378 9.2378 9.3235 9.3235 9.8943 9.8943 10.0560 10.0560 10.0917 10.0917 10.1249 10.1249 10.5516 10.5516 12.0492 12.0492 12.1021 12.1021 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 0.4354 0.4354 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 0.0000 0.0000 k = 0.2000 0.2000 0.2003 ( 13652 PWs) bands (ev): -68.9665 -68.9665 -68.9654 -68.9654 -38.7446 -38.7446 -38.7372 -38.7372 -37.5871 -37.5871 -37.5746 -37.5746 -37.4841 -37.4841 -37.4822 -37.4822 -26.2952 -26.2952 -26.2871 -26.2871 -11.9880 -11.9880 -11.9876 -11.9876 -11.9766 -11.9766 -11.9755 -11.9755 -10.9572 -10.9572 -10.9563 -10.9563 -10.9489 -10.9489 -10.9476 -10.9476 -10.9409 -10.9409 -10.9375 -10.9375 -9.1354 -9.1354 -9.1004 -9.1004 -8.0294 -8.0294 -8.0029 -8.0029 -7.9625 -7.9625 -7.9311 -7.9311 1.7416 1.7416 2.3738 2.3738 6.3966 6.3966 6.7721 6.7721 7.1524 7.1524 7.4251 7.4251 7.7995 7.7995 8.1148 8.1148 8.3684 8.3684 8.9667 8.9667 9.0000 9.0000 9.0875 9.0875 9.2444 9.2444 9.3017 9.3017 9.5865 9.5865 9.6512 9.6512 10.1269 10.1269 10.5116 10.5116 11.3514 11.3514 11.5586 11.5586 12.5067 12.5067 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 0.3211 0.3211 0.0070 0.0070 0.0000 0.0000 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 ( 13632 PWs) bands (ev): -68.9653 -68.9653 -68.9653 -68.9653 -38.7423 -38.7423 -38.7395 -38.7395 -37.5833 -37.5833 -37.5785 -37.5785 -37.4835 -37.4835 -37.4827 -37.4827 -26.2918 -26.2918 -26.2887 -26.2887 -11.9880 -11.9880 -11.9874 -11.9874 -11.9763 -11.9763 -11.9753 -11.9753 -10.9591 -10.9591 -10.9561 -10.9561 -10.9487 -10.9487 -10.9477 -10.9477 -10.9387 -10.9387 -10.9371 -10.9371 -9.1328 -9.1328 -9.1175 -9.1175 -8.0409 -8.0409 -8.0134 -8.0134 -7.9685 -7.9685 -7.9349 -7.9349 2.1184 2.1184 2.5036 2.5036 6.3691 6.3691 6.4037 6.4037 7.1757 7.1757 7.6877 7.6877 7.7807 7.7807 7.9334 7.9334 8.5063 8.5063 8.5544 8.5544 8.8263 8.8263 8.8638 8.8638 9.1535 9.1535 9.2279 9.2279 9.4346 9.4346 9.5215 9.5215 10.0581 10.0581 10.1161 10.1161 10.9174 10.9174 11.6495 11.6495 12.4042 12.4042 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 0.9974 0.9974 0.6143 0.6143 0.0000 0.0000 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 0.2003 ( 13655 PWs) bands (ev): -68.9662 -68.9662 -68.9658 -68.9658 -38.7423 -38.7423 -38.7395 -38.7395 -37.5833 -37.5833 -37.5786 -37.5786 -37.4835 -37.4835 -37.4827 -37.4827 -26.2918 -26.2918 -26.2887 -26.2887 -11.9880 -11.9880 -11.9874 -11.9874 -11.9764 -11.9764 -11.9755 -11.9755 -10.9593 -10.9593 -10.9561 -10.9561 -10.9485 -10.9485 -10.9477 -10.9477 -10.9394 -10.9394 -10.9373 -10.9373 -9.1321 -9.1321 -9.1176 -9.1176 -8.0415 -8.0415 -8.0145 -8.0145 -7.9664 -7.9664 -7.9340 -7.9340 2.2011 2.2011 2.4874 2.4874 6.0925 6.0925 6.1592 6.1592 7.3296 7.3296 7.6909 7.6909 7.7713 7.7713 7.9566 7.9566 8.5236 8.5236 8.6980 8.6980 8.8601 8.8601 8.9021 8.9021 9.1360 9.1360 9.1792 9.1792 9.4791 9.4791 9.6734 9.6734 10.1241 10.1241 10.2981 10.2981 10.9151 10.9151 11.1424 11.1424 12.6705 12.6705 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 0.9993 0.9993 0.9828 0.9828 0.0000 0.0000 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 ( 13636 PWs) bands (ev): -68.9656 -68.9656 -68.9653 -68.9653 -38.7415 -38.7415 -38.7404 -38.7404 -37.5821 -37.5821 -37.5802 -37.5802 -37.4830 -37.4830 -37.4828 -37.4828 -26.2900 -26.2900 -26.2888 -26.2888 -11.9866 -11.9866 -11.9860 -11.9860 -11.9762 -11.9762 -11.9754 -11.9754 -10.9569 -10.9569 -10.9534 -10.9534 -10.9493 -10.9493 -10.9478 -10.9478 -10.9376 -10.9376 -10.9366 -10.9366 -9.1362 -9.1362 -9.1288 -9.1288 -8.0462 -8.0462 -8.0260 -8.0260 -7.9723 -7.9723 -7.9475 -7.9475 2.3872 2.3872 2.5426 2.5426 6.1547 6.1547 6.2113 6.2113 7.6643 7.6643 7.8231 7.8231 7.8685 7.8685 8.1674 8.1674 8.4396 8.4396 8.4970 8.4970 8.6325 8.6325 8.7093 8.7093 9.1429 9.1429 9.3225 9.3225 9.3478 9.3478 9.4955 9.4955 9.7687 9.7687 9.8437 9.8437 10.3416 10.3416 10.6499 10.6499 12.5134 12.5135 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 0.9988 0.9988 0.0015 0.0015 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 k = 0.4000 0.4000 0.2003 ( 13627 PWs) bands (ev): -68.9655 -68.9655 -68.9646 -68.9646 -38.7415 -38.7415 -38.7404 -38.7404 -37.5820 -37.5820 -37.5802 -37.5802 -37.4831 -37.4831 -37.4827 -37.4827 -26.2899 -26.2899 -26.2888 -26.2888 -11.9865 -11.9865 -11.9859 -11.9859 -11.9764 -11.9764 -11.9756 -11.9756 -10.9571 -10.9571 -10.9534 -10.9534 -10.9490 -10.9490 -10.9478 -10.9478 -10.9384 -10.9384 -10.9369 -10.9369 -9.1356 -9.1356 -9.1284 -9.1284 -8.0460 -8.0460 -8.0254 -8.0254 -7.9724 -7.9724 -7.9473 -7.9473 2.4394 2.4394 2.5511 2.5511 6.0406 6.0406 6.1943 6.1943 7.3314 7.3314 7.7920 7.7920 7.8839 7.8839 7.9956 7.9956 8.4829 8.4829 8.6370 8.6370 8.6780 8.6780 8.7418 8.7418 9.1447 9.1447 9.3290 9.3290 9.3401 9.3401 9.4106 9.4106 10.0940 10.0940 10.1099 10.1099 10.4084 10.4084 10.4948 10.4948 12.7672 12.7673 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 0.9986 0.9986 0.0009 0.0009 0.0004 0.0004 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 9.2342 ev ! total energy = -875.87249120 Ry Harris-Foulkes estimate = -875.87249120 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -542.42341676 Ry hartree contribution = 303.49460208 Ry xc contribution = -178.08435861 Ry ewald contribution = -458.85878148 Ry smearing contrib. (-TS) = -0.00053642 Ry convergence has been achieved in 11 iterations Writing output data file SrMnSn.save init_run : 2.15s CPU 2.26s WALL ( 1 calls) electrons : 70.43s CPU 71.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.71s CPU 1.73s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 59.73s CPU 60.25s WALL ( 12 calls) sum_band : 9.28s CPU 9.37s WALL ( 12 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 : 1.36s CPU 1.42s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.22s WALL ( 300 calls) cegterg : 56.33s CPU 56.79s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.74s WALL ( 144 calls) addusdens : 0.97s CPU 0.98s WALL ( 12 calls) Called by *egterg: h_psi : 37.52s CPU 37.84s WALL ( 707 calls) s_psi : 2.15s CPU 2.15s WALL ( 707 calls) g_psi : 0.12s CPU 0.10s WALL ( 551 calls) cdiaghg : 9.67s CPU 9.78s WALL ( 683 calls) cegterg:over : 2.92s CPU 2.84s WALL ( 551 calls) cegterg:upda : 2.38s CPU 2.41s WALL ( 551 calls) cegterg:last : 0.89s CPU 0.89s WALL ( 144 calls) cdiaghg:chol : 0.53s CPU 0.58s WALL ( 683 calls) cdiaghg:inve : 0.42s CPU 0.42s WALL ( 683 calls) cdiaghg:para : 0.66s CPU 0.75s WALL ( 1366 calls) Called by h_psi: h_psi:vloc : 32.07s CPU 32.52s WALL ( 707 calls) h_psi:vnl : 5.28s CPU 5.16s WALL ( 707 calls) add_vuspsi : 2.81s CPU 2.77s WALL ( 707 calls) General routines calbec : 3.32s CPU 3.24s WALL ( 851 calls) fft : 0.10s CPU 0.10s WALL ( 230 calls) fftw : 36.27s CPU 36.76s WALL ( 169576 calls) Parallel routines fft_scatter : 10.80s CPU 10.86s WALL ( 169806 calls) PWSCF : 1m16.71s CPU 1m18.83s WALL This run was terminated on: 20:50:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=