Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:48: 7 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 50 50 13 2712 2712 387 Max 51 51 14 2717 2717 396 Sum 1813 1813 497 97677 97677 14131 bravais-lattice index = 14 lattice parameter (alat) = 8.4584 a.u. unit-cell volume = 1012.1071 (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)= 8.458414 celldm(2)= 1.000000 celldm(3)= 1.672475 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 1.672475 ) 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 0.597916 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) Ca 10.00 40.07800 Ca( 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 0.1993054), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1993054), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1993054), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1993054), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1993054), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1993054), 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: 97677 G-vectors FFT dimensions: ( 50, 50, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 686, 94) NL pseudopotentials 1.07 Mb ( 343, 204) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2715) G-vector shells 0.01 Mb ( 1253) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.94 Mb ( 686, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.59 Mb ( 204, 2, 94) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 77.98706, 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: 56.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 12.1 secs total energy = -883.19747564 Ry Harris-Foulkes estimate = -885.81578920 Ry estimated scf accuracy < 3.15180323 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 4.9 total cpu time spent up to now is 20.0 secs total energy = -878.47508545 Ry Harris-Foulkes estimate = -895.80340549 Ry estimated scf accuracy < 94.81423550 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 8.9 total cpu time spent up to now is 29.3 secs total energy = -885.18512591 Ry Harris-Foulkes estimate = -885.46946349 Ry estimated scf accuracy < 1.07309626 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.8 total cpu time spent up to now is 34.3 secs total energy = -885.35730249 Ry Harris-Foulkes estimate = -885.43830446 Ry estimated scf accuracy < 0.62016756 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-04, avg # of iterations = 1.9 total cpu time spent up to now is 38.4 secs total energy = -885.37555908 Ry Harris-Foulkes estimate = -885.38620784 Ry estimated scf accuracy < 0.05526102 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-05, avg # of iterations = 6.6 total cpu time spent up to now is 44.9 secs total energy = -885.38846417 Ry Harris-Foulkes estimate = -885.39076515 Ry estimated scf accuracy < 0.01186320 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 3.6 total cpu time spent up to now is 49.5 secs total energy = -885.38976844 Ry Harris-Foulkes estimate = -885.38986899 Ry estimated scf accuracy < 0.00085646 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 8.0 total cpu time spent up to now is 57.0 secs total energy = -885.39000486 Ry Harris-Foulkes estimate = -885.39003975 Ry estimated scf accuracy < 0.00015419 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.3 total cpu time spent up to now is 61.4 secs total energy = -885.38999760 Ry Harris-Foulkes estimate = -885.39003824 Ry estimated scf accuracy < 0.00024077 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 3.1 total cpu time spent up to now is 65.9 secs total energy = -885.39001442 Ry Harris-Foulkes estimate = -885.39001596 Ry estimated scf accuracy < 0.00000625 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-09, avg # of iterations = 5.1 total cpu time spent up to now is 72.2 secs total energy = -885.39001668 Ry Harris-Foulkes estimate = -885.39001726 Ry estimated scf accuracy < 0.00000103 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 4.7 total cpu time spent up to now is 78.4 secs total energy = -885.39001698 Ry Harris-Foulkes estimate = -885.39001712 Ry estimated scf accuracy < 0.00000064 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-10, avg # of iterations = 1.2 total cpu time spent up to now is 82.4 secs total energy = -885.39001698 Ry Harris-Foulkes estimate = -885.39001702 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 5.0 total cpu time spent up to now is 88.6 secs total energy = -885.39001703 Ry Harris-Foulkes estimate = -885.39001704 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-11, avg # of iterations = 1.0 total cpu time spent up to now is 92.5 secs total energy = -885.39001703 Ry Harris-Foulkes estimate = -885.39001703 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 4.7 total cpu time spent up to now is 98.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12201 PWs) bands (ev): -68.8930 -68.8930 -68.8811 -68.8811 -38.7128 -38.7128 -38.6942 -38.6942 -37.5511 -37.5511 -37.5173 -37.5173 -37.4744 -37.4744 -37.4715 -37.4715 -30.8393 -30.8393 -30.8270 -30.8270 -12.4051 -12.4051 -12.4039 -12.4039 -12.3898 -12.3898 -12.3820 -12.3820 -12.2674 -12.2674 -12.2243 -12.2243 -11.8971 -11.8971 -11.8830 -11.8830 -11.8717 -11.8717 -11.8573 -11.8573 -11.3750 -11.3750 -11.3747 -11.3747 -11.3373 -11.3373 -11.3364 -11.3364 -11.3349 -11.3349 -11.3255 -11.3255 1.0429 1.0429 2.1273 2.1273 5.8971 5.8971 7.2394 7.2394 7.5975 7.5975 7.9579 7.9579 8.0159 8.0159 8.2066 8.2066 8.3460 8.3460 8.5951 8.5951 8.7234 8.7234 9.0440 9.0440 9.6428 9.6428 9.7549 9.7549 9.9972 9.9972 10.3013 10.3013 10.9344 10.9344 10.9690 10.9690 11.1669 11.1669 11.1773 11.1773 11.3039 11.3039 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 0.0100 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 0.0000 0.0000 k = 0.0000 0.0000 0.1993 ( 12140 PWs) bands (ev): -68.8890 -68.8890 -68.8806 -68.8806 -38.7128 -38.7128 -38.6941 -38.6941 -37.5511 -37.5511 -37.5172 -37.5172 -37.4744 -37.4744 -37.4714 -37.4714 -30.8393 -30.8393 -30.8270 -30.8270 -12.4048 -12.4048 -12.4042 -12.4042 -12.3907 -12.3907 -12.3836 -12.3836 -12.2680 -12.2680 -12.2234 -12.2234 -11.8972 -11.8972 -11.8813 -11.8813 -11.8717 -11.8717 -11.8589 -11.8589 -11.3751 -11.3751 -11.3746 -11.3746 -11.3396 -11.3396 -11.3349 -11.3349 -11.3340 -11.3340 -11.3229 -11.3229 1.2337 1.2337 1.8434 1.8434 6.3192 6.3192 7.1493 7.1493 7.2468 7.2468 7.9045 7.9045 7.9758 7.9758 8.2323 8.2323 8.6217 8.6217 8.7613 8.7613 8.8096 8.8096 9.0492 9.0492 9.4725 9.4725 9.7148 9.7148 9.8208 9.8208 9.9905 9.9905 10.4784 10.4784 10.6522 10.6522 10.9592 10.9592 11.0586 11.0586 11.7673 11.7673 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 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12220 PWs) bands (ev): -68.8908 -68.8908 -68.8849 -68.8849 -38.7112 -38.7112 -38.6961 -38.6961 -37.5484 -37.5484 -37.5210 -37.5210 -37.4742 -37.4742 -37.4717 -37.4717 -30.8367 -30.8367 -30.8267 -30.8267 -12.4172 -12.4172 -12.4098 -12.4098 -12.3902 -12.3902 -12.3785 -12.3785 -12.2643 -12.2643 -12.2314 -12.2314 -11.9017 -11.9017 -11.8919 -11.8919 -11.8644 -11.8644 -11.8601 -11.8601 -11.3662 -11.3662 -11.3655 -11.3655 -11.3422 -11.3422 -11.3367 -11.3367 -11.3294 -11.3294 -11.3234 -11.3234 1.3090 1.3090 2.2472 2.2472 6.1008 6.1008 7.2010 7.2010 7.2465 7.2465 7.4755 7.4755 7.7761 7.7761 8.1379 8.1379 8.3170 8.3170 8.4885 8.4885 8.8827 8.8827 8.9928 8.9928 9.0151 9.0151 9.2334 9.2334 9.5898 9.5898 9.7931 9.7931 10.3123 10.3123 11.0624 11.0624 11.3859 11.3859 11.7866 11.7866 12.0623 12.0623 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 0.9993 0.9993 0.3033 0.3033 0.0779 0.0779 0.0000 0.0000 0.0000 0.0000 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 0.1993 ( 12195 PWs) bands (ev): -68.8908 -68.8908 -68.8831 -68.8831 -38.7112 -38.7112 -38.6961 -38.6961 -37.5484 -37.5484 -37.5210 -37.5210 -37.4742 -37.4742 -37.4717 -37.4717 -30.8367 -30.8367 -30.8268 -30.8268 -12.4171 -12.4171 -12.4099 -12.4099 -12.3911 -12.3911 -12.3799 -12.3799 -12.2648 -12.2648 -12.2308 -12.2308 -11.9018 -11.9018 -11.8912 -11.8912 -11.8643 -11.8643 -11.8608 -11.8608 -11.3662 -11.3662 -11.3656 -11.3656 -11.3427 -11.3427 -11.3365 -11.3365 -11.3283 -11.3283 -11.3215 -11.3215 1.4887 1.4887 2.0086 2.0086 6.3459 6.3459 7.0144 7.0144 7.1951 7.1951 7.4153 7.4153 7.6719 7.6719 8.1153 8.1153 8.3807 8.3807 8.7042 8.7042 8.8593 8.8593 8.9775 8.9775 9.0552 9.0552 9.2387 9.2387 9.4271 9.4271 10.0123 10.0123 10.3934 10.3934 10.7275 10.7275 11.0766 11.0766 11.9794 11.9794 12.1614 12.1615 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 0.9999 0.9999 0.5728 0.5728 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 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 ( 12234 PWs) bands (ev): -68.8897 -68.8897 -68.8872 -68.8872 -38.7068 -38.7068 -38.7010 -38.7010 -37.5407 -37.5407 -37.5303 -37.5303 -37.4735 -37.4735 -37.4724 -37.4724 -30.8313 -30.8313 -30.8275 -30.8275 -12.4280 -12.4280 -12.4237 -12.4237 -12.3881 -12.3881 -12.3810 -12.3810 -12.2573 -12.2573 -12.2458 -12.2458 -11.9038 -11.9038 -11.8984 -11.8984 -11.8652 -11.8652 -11.8629 -11.8629 -11.3527 -11.3527 -11.3508 -11.3508 -11.3409 -11.3409 -11.3358 -11.3358 -11.3266 -11.3266 -11.3243 -11.3243 1.9434 1.9434 2.3649 2.3649 6.2081 6.2081 6.3259 6.3259 6.8501 6.8501 7.3028 7.3028 7.5974 7.5974 7.7124 7.7124 8.4341 8.4341 8.4961 8.4961 8.5366 8.5366 8.7004 8.7004 8.7935 8.7935 8.8858 8.8858 9.2355 9.2355 9.5631 9.5631 10.6501 10.6501 10.9539 10.9539 12.0667 12.0667 12.6473 12.6473 12.6478 12.6478 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 0.9991 0.9991 0.0000 0.0000 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 0.1993 ( 12246 PWs) bands (ev): -68.8908 -68.8908 -68.8871 -68.8871 -38.7068 -38.7068 -38.7010 -38.7010 -37.5407 -37.5407 -37.5303 -37.5303 -37.4735 -37.4735 -37.4725 -37.4725 -30.8313 -30.8313 -30.8275 -30.8275 -12.4280 -12.4280 -12.4237 -12.4237 -12.3890 -12.3890 -12.3821 -12.3821 -12.2576 -12.2576 -12.2458 -12.2458 -11.9040 -11.9040 -11.8983 -11.8983 -11.8655 -11.8655 -11.8625 -11.8625 -11.3527 -11.3527 -11.3508 -11.3508 -11.3411 -11.3411 -11.3358 -11.3358 -11.3251 -11.3251 -11.3228 -11.3228 2.0600 2.0600 2.2911 2.2911 5.8690 5.8690 6.0630 6.0630 7.2622 7.2622 7.3047 7.3047 7.6038 7.6038 7.7206 7.7206 8.4305 8.4305 8.4721 8.4721 8.5251 8.5251 8.7115 8.7115 8.7965 8.7965 8.8797 8.8797 9.6694 9.6694 10.0131 10.0131 10.6851 10.6851 10.8377 10.8377 11.2369 11.2369 11.8271 11.8271 12.9234 12.9234 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 0.9994 0.9994 0.0000 0.0000 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 ( 12229 PWs) bands (ev): -68.8907 -68.8907 -68.8859 -68.8859 -38.7100 -38.7100 -38.6977 -38.6977 -37.5465 -37.5465 -37.5244 -37.5244 -37.4738 -37.4738 -37.4715 -37.4715 -30.8343 -30.8343 -30.8263 -30.8263 -12.4188 -12.4188 -12.4141 -12.4141 -12.3886 -12.3886 -12.3797 -12.3797 -12.2644 -12.2644 -12.2363 -12.2363 -11.9005 -11.9005 -11.8957 -11.8957 -11.8685 -11.8685 -11.8601 -11.8601 -11.3632 -11.3632 -11.3615 -11.3615 -11.3410 -11.3410 -11.3349 -11.3349 -11.3296 -11.3296 -11.3244 -11.3244 1.5438 1.5438 2.3382 2.3382 6.2677 6.2677 6.7996 6.7996 7.1536 7.1536 7.6476 7.6476 7.8184 7.8184 8.0061 8.0061 8.0588 8.0588 8.4935 8.4935 8.6042 8.6042 8.7760 8.7760 8.9883 8.9883 9.1490 9.1490 9.3931 9.3931 9.9378 9.9378 10.1227 10.1227 10.2624 10.2624 10.9098 10.9098 12.5533 12.5533 12.7189 12.7189 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 0.3780 0.3780 0.0000 0.0000 0.0000 0.0000 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 0.1993 ( 12235 PWs) bands (ev): -68.8913 -68.8913 -68.8857 -68.8857 -38.7100 -38.7100 -38.6977 -38.6977 -37.5465 -37.5465 -37.5245 -37.5245 -37.4738 -37.4738 -37.4715 -37.4715 -30.8343 -30.8343 -30.8263 -30.8263 -12.4187 -12.4187 -12.4142 -12.4142 -12.3894 -12.3894 -12.3811 -12.3811 -12.2649 -12.2649 -12.2359 -12.2359 -11.9007 -11.9007 -11.8952 -11.8952 -11.8678 -11.8678 -11.8610 -11.8610 -11.3631 -11.3631 -11.3616 -11.3616 -11.3416 -11.3416 -11.3348 -11.3348 -11.3286 -11.3286 -11.3223 -11.3223 1.7092 1.7092 2.1430 2.1430 6.3408 6.3408 6.7686 6.7686 7.2591 7.2591 7.3424 7.3424 7.7767 7.7767 7.9002 7.9002 8.1352 8.1352 8.5071 8.5071 8.7821 8.7821 8.8589 8.8589 8.9855 8.9855 9.0968 9.0968 9.1629 9.1629 9.6159 9.6159 10.2696 10.2696 10.9046 10.9046 11.3976 11.3976 12.1407 12.1407 12.5336 12.5336 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 0.4263 0.4263 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 k = 0.2000 0.4000-0.0000 ( 12227 PWs) bands (ev): -68.8890 -68.8890 -68.8874 -68.8874 -38.7065 -38.7065 -38.7018 -38.7018 -37.5408 -37.5408 -37.5324 -37.5324 -37.4726 -37.4726 -37.4716 -37.4716 -30.8296 -30.8296 -30.8265 -30.8265 -12.4238 -12.4238 -12.4182 -12.4182 -12.3872 -12.3872 -12.3793 -12.3793 -12.2642 -12.2642 -12.2468 -12.2468 -11.9106 -11.9106 -11.8921 -11.8921 -11.8682 -11.8682 -11.8633 -11.8633 -11.3586 -11.3586 -11.3555 -11.3555 -11.3399 -11.3399 -11.3357 -11.3357 -11.3287 -11.3287 -11.3219 -11.3219 2.0831 2.0831 2.4206 2.4206 6.2307 6.2307 6.3493 6.3493 6.9129 6.9129 7.5560 7.5560 7.5989 7.5989 7.6722 7.6722 8.2294 8.2294 8.3054 8.3054 8.5970 8.5970 8.7043 8.7043 8.8636 8.8636 9.0208 9.0208 9.2050 9.2050 9.5383 9.5383 10.1819 10.1819 10.2674 10.2674 11.4148 11.4148 12.3217 12.3217 12.7017 12.8030 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 0.9998 0.9998 0.0525 0.0525 0.0000 0.0000 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 0.1993 ( 12237 PWs) bands (ev): -68.8901 -68.8901 -68.8871 -68.8871 -38.7065 -38.7065 -38.7018 -38.7018 -37.5408 -37.5408 -37.5325 -37.5325 -37.4726 -37.4726 -37.4717 -37.4717 -30.8296 -30.8296 -30.8265 -30.8265 -12.4238 -12.4238 -12.4183 -12.4183 -12.3881 -12.3881 -12.3805 -12.3805 -12.2646 -12.2646 -12.2468 -12.2468 -11.9102 -11.9102 -11.8926 -11.8926 -11.8678 -11.8678 -11.8635 -11.8635 -11.3584 -11.3584 -11.3556 -11.3556 -11.3400 -11.3400 -11.3354 -11.3354 -11.3277 -11.3277 -11.3203 -11.3203 2.1822 2.1822 2.3634 2.3634 6.0361 6.0361 6.2327 6.2327 7.1027 7.1027 7.3150 7.3150 7.5101 7.5101 7.7809 7.7809 8.1991 8.1991 8.2946 8.2946 8.6394 8.6394 8.6884 8.6884 8.8605 8.8605 9.0193 9.0193 9.3089 9.3089 9.6926 9.6926 10.3705 10.3705 10.6225 10.6225 11.4534 11.4534 11.7853 11.7853 12.8826 12.8826 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 0.9999 0.9999 0.0585 0.0585 0.0000 0.0000 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 ( 12243 PWs) bands (ev): -68.8891 -68.8891 -68.8886 -68.8886 -38.7055 -38.7055 -38.7037 -38.7037 -37.5400 -37.5400 -37.5368 -37.5368 -37.4712 -37.4712 -37.4706 -37.4706 -30.8264 -30.8264 -30.8252 -30.8252 -12.4145 -12.4145 -12.4076 -12.4076 -12.3837 -12.3837 -12.3804 -12.3804 -12.2711 -12.2711 -12.2565 -12.2565 -11.9125 -11.9125 -11.8962 -11.8962 -11.8681 -11.8681 -11.8637 -11.8637 -11.3646 -11.3646 -11.3637 -11.3637 -11.3373 -11.3373 -11.3363 -11.3363 -11.3287 -11.3287 -11.3229 -11.3229 2.3631 2.3631 2.4897 2.4897 6.1645 6.1645 6.3419 6.3419 7.2032 7.2032 7.5685 7.5685 7.6729 7.6729 7.7394 7.7394 7.9497 7.9497 8.2312 8.2312 8.6110 8.6110 8.7435 8.7435 8.8267 8.8267 8.8967 8.8967 9.1261 9.1261 9.5524 9.5524 9.9990 9.9990 10.0322 10.0322 10.9952 10.9952 11.5020 11.5020 12.2542 12.2542 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 0.9980 0.9980 0.0000 0.0000 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 0.1993 ( 12254 PWs) bands (ev): -68.8907 -68.8907 -68.8879 -68.8879 -38.7055 -38.7055 -38.7037 -38.7037 -37.5400 -37.5400 -37.5369 -37.5369 -37.4712 -37.4712 -37.4707 -37.4707 -30.8264 -30.8264 -30.8252 -30.8252 -12.4146 -12.4146 -12.4077 -12.4077 -12.3845 -12.3845 -12.3814 -12.3814 -12.2714 -12.2714 -12.2566 -12.2566 -11.9119 -11.9119 -11.8962 -11.8962 -11.8682 -11.8682 -11.8639 -11.8639 -11.3644 -11.3644 -11.3638 -11.3638 -11.3373 -11.3373 -11.3367 -11.3367 -11.3272 -11.3272 -11.3214 -11.3214 2.4138 2.4138 2.4794 2.4794 6.2065 6.2065 6.4519 6.4519 6.9905 6.9905 7.3695 7.3695 7.5404 7.5404 7.8074 7.8074 7.8930 7.8930 8.0955 8.0955 8.5513 8.5513 8.7052 8.7052 8.8149 8.8149 8.8865 8.8865 8.9701 8.9701 9.4656 9.4656 10.2409 10.2409 10.4247 10.4247 11.4909 11.4909 11.5135 11.5135 12.8926 12.8926 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 0.9991 0.9991 0.6982 0.6982 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 8.9815 ev ! total energy = -885.39001703 Ry Harris-Foulkes estimate = -885.39001703 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -645.60416488 Ry hartree contribution = 354.19512202 Ry xc contribution = -166.16405256 Ry ewald contribution = -427.81617828 Ry smearing contrib. (-TS) = -0.00074332 Ry convergence has been achieved in 16 iterations Writing output data file CaMnSn.save init_run : 1.90s CPU 2.33s WALL ( 1 calls) electrons : 92.32s CPU 93.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.59s CPU 1.70s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 79.32s CPU 80.43s WALL ( 16 calls) sum_band : 11.03s CPU 11.10s WALL ( 16 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.06s CPU 0.08s WALL ( 17 calls) newd : 1.87s CPU 1.91s WALL ( 17 calls) mix_rho : 0.10s CPU 0.10s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 396 calls) cegterg : 75.27s CPU 75.90s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.94s WALL ( 192 calls) addusdens : 1.20s CPU 1.21s WALL ( 16 calls) Called by *egterg: h_psi : 45.96s CPU 46.35s WALL ( 1059 calls) s_psi : 2.70s CPU 2.78s WALL ( 1059 calls) g_psi : 0.12s CPU 0.13s WALL ( 855 calls) cdiaghg : 15.92s CPU 16.11s WALL ( 1047 calls) cegterg:over : 3.96s CPU 3.93s WALL ( 855 calls) cegterg:upda : 3.63s CPU 3.69s WALL ( 855 calls) cegterg:last : 1.35s CPU 1.33s WALL ( 204 calls) cdiaghg:chol : 1.00s CPU 0.96s WALL ( 1047 calls) cdiaghg:inve : 0.63s CPU 0.71s WALL ( 1047 calls) cdiaghg:para : 1.23s CPU 1.27s WALL ( 2094 calls) Called by h_psi: h_psi:vloc : 39.04s CPU 39.49s WALL ( 1059 calls) h_psi:vnl : 6.71s CPU 6.63s WALL ( 1059 calls) add_vuspsi : 3.51s CPU 3.52s WALL ( 1059 calls) General routines calbec : 4.27s CPU 4.17s WALL ( 1251 calls) fft : 0.16s CPU 0.12s WALL ( 319 calls) fftw : 43.91s CPU 44.33s WALL ( 234072 calls) Parallel routines fft_scatter : 13.32s CPU 13.51s WALL ( 234391 calls) PWSCF : 1m38.11s CPU 1m42.09s WALL This run was terminated on: 16:49:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=