Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:45:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 24 6 2058 2058 286 Max 25 25 7 2079 2079 305 Sum 1785 1785 493 149013 149013 21489 bravais-lattice index = 14 lattice parameter (alat) = 8.3526 a.u. unit-cell volume = 1542.4972 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 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)= 8.352589 celldm(2)= 1.009050 celldm(3)= 2.623303 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 1.009050 0.000000 ) a(3) = ( 0.000000 0.000000 2.623303 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.991031 -0.000000 ) b(3) = ( 0.000000 0.000000 0.381199 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 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) Sb 5.00 121.76000 Sb( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 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 ) ( 0.5045249 ) ( 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 ) ( 0.5045249 ) ( 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5045249 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5045249 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 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 0.1270663), wk = 0.0266667 k( 3) = ( 0.0000000 0.1982063 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1982063 0.1270663), wk = 0.0533333 k( 5) = ( 0.0000000 0.3964126 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3964126 0.1270663), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1270663), wk = 0.0533333 k( 9) = ( 0.2000000 0.1982063 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1982063 0.1270663), wk = 0.1066667 k( 11) = ( 0.2000000 0.3964126 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3964126 0.1270663), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1270663), wk = 0.0533333 k( 15) = ( 0.4000000 0.1982063 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1982063 0.1270663), wk = 0.1066667 k( 17) = ( 0.4000000 0.3964126 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3964126 0.1270663), 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 = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 149013 G-vectors FFT dimensions: ( 48, 48, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 574, 84) NL pseudopotentials 1.19 Mb ( 287, 272) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.02 Mb ( 2063) G-vector shells 0.01 Mb ( 1044) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.94 Mb ( 574, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.70 Mb ( 272, 2, 84) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 69.98142, renormalised to 70.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.02E-04, avg # of iterations = 1.9 total cpu time spent up to now is 30.8 secs total energy = -629.48343080 Ry Harris-Foulkes estimate = -629.96837051 Ry estimated scf accuracy < 0.64660223 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-04, avg # of iterations = 4.3 total cpu time spent up to now is 45.5 secs total energy = -628.47499745 Ry Harris-Foulkes estimate = -630.54948015 Ry estimated scf accuracy < 10.31631278 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-04, avg # of iterations = 6.1 total cpu time spent up to now is 63.6 secs total energy = -628.68272051 Ry Harris-Foulkes estimate = -630.82595104 Ry estimated scf accuracy < 29.80153161 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-04, avg # of iterations = 6.5 total cpu time spent up to now is 80.8 secs total energy = -629.76580943 Ry Harris-Foulkes estimate = -629.86519316 Ry estimated scf accuracy < 0.50637794 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 2.7 total cpu time spent up to now is 91.0 secs total energy = -629.80039393 Ry Harris-Foulkes estimate = -629.81472810 Ry estimated scf accuracy < 0.24785929 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 1.6 total cpu time spent up to now is 106.0 secs total energy = -629.80424576 Ry Harris-Foulkes estimate = -629.81004479 Ry estimated scf accuracy < 0.06572218 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-05, avg # of iterations = 3.1 total cpu time spent up to now is 116.6 secs total energy = -629.80721688 Ry Harris-Foulkes estimate = -629.81055650 Ry estimated scf accuracy < 0.08734243 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-05, avg # of iterations = 1.1 total cpu time spent up to now is 125.2 secs total energy = -629.80903022 Ry Harris-Foulkes estimate = -629.80939474 Ry estimated scf accuracy < 0.00871971 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 5.5 total cpu time spent up to now is 137.9 secs total energy = -629.80943901 Ry Harris-Foulkes estimate = -629.80961637 Ry estimated scf accuracy < 0.00485885 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 1.6 total cpu time spent up to now is 147.0 secs total energy = -629.80957027 Ry Harris-Foulkes estimate = -629.80958406 Ry estimated scf accuracy < 0.00048823 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-07, avg # of iterations = 3.8 total cpu time spent up to now is 158.0 secs total energy = -629.80960129 Ry Harris-Foulkes estimate = -629.80960561 Ry estimated scf accuracy < 0.00004479 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 3.1 total cpu time spent up to now is 168.7 secs total energy = -629.80960212 Ry Harris-Foulkes estimate = -629.80961037 Ry estimated scf accuracy < 0.00020777 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 1.2 total cpu time spent up to now is 177.4 secs total energy = -629.80960688 Ry Harris-Foulkes estimate = -629.80960723 Ry estimated scf accuracy < 0.00000672 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-09, avg # of iterations = 1.8 total cpu time spent up to now is 186.6 secs total energy = -629.80960714 Ry Harris-Foulkes estimate = -629.80960717 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 4.9 total cpu time spent up to now is 202.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18583 PWs) bands (ev): -70.8862 -70.8862 -70.8774 -70.8774 -40.6619 -40.6619 -40.6434 -40.6434 -39.4961 -39.4961 -39.4641 -39.4641 -39.4131 -39.4131 -39.4083 -39.4083 -27.8066 -27.8066 -27.8065 -27.8065 -10.6275 -10.6275 -10.6200 -10.6200 -9.5074 -9.5074 -9.4866 -9.4866 -9.4755 -9.4755 -9.4737 -9.4737 -3.3884 -3.3884 -2.0117 -2.0117 -1.5184 -1.5184 1.5696 1.5696 3.8133 3.8133 3.9338 3.9338 4.6107 4.6107 5.0590 5.0590 5.3997 5.3997 5.6171 5.6171 5.6317 5.6317 6.0511 6.0511 6.2821 6.2821 6.3630 6.3630 7.0714 7.0714 7.0758 7.0758 7.5090 7.5090 7.5612 7.5612 7.7184 7.7184 7.7819 7.7819 7.8458 7.8458 8.2601 8.2601 9.0141 9.0141 9.2508 9.2508 9.5484 9.5484 9.5805 9.5805 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 0.1965 0.1965 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 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 0.1271 ( 18574 PWs) bands (ev): -70.8851 -70.8851 -70.8782 -70.8782 -40.6619 -40.6619 -40.6434 -40.6434 -39.4961 -39.4961 -39.4641 -39.4641 -39.4131 -39.4131 -39.4083 -39.4083 -27.8066 -27.8066 -27.8065 -27.8065 -10.6272 -10.6272 -10.6204 -10.6204 -9.5064 -9.5064 -9.4876 -9.4876 -9.4756 -9.4756 -9.4737 -9.4737 -3.3820 -3.3820 -2.0590 -2.0590 -1.4694 -1.4694 1.5694 1.5694 3.4180 3.4180 4.5985 4.5985 4.6109 4.6109 5.0575 5.0575 5.2661 5.2661 5.4853 5.4853 5.6227 5.6227 6.0503 6.0503 6.2819 6.2819 6.3612 6.3612 6.9604 6.9604 7.1228 7.1228 7.3345 7.3345 7.7184 7.7184 7.7491 7.7491 7.7806 7.7806 7.8474 7.8474 8.2637 8.2637 9.0194 9.0194 9.2583 9.2583 9.2812 9.2812 9.9455 9.9455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1982-0.0000 ( 18646 PWs) bands (ev): -70.8866 -70.8866 -70.8801 -70.8801 -40.6602 -40.6602 -40.6452 -40.6452 -39.4931 -39.4931 -39.4673 -39.4673 -39.4127 -39.4127 -39.4088 -39.4088 -27.8055 -27.8055 -27.8054 -27.8054 -10.6337 -10.6337 -10.6279 -10.6279 -9.5133 -9.5133 -9.5026 -9.5026 -9.4851 -9.4851 -9.4776 -9.4776 -3.1071 -3.1071 -1.8467 -1.8467 -1.4120 -1.4120 0.5884 0.5884 3.9805 3.9805 4.0494 4.0494 5.0211 5.0211 5.1131 5.1131 5.3768 5.3768 5.5789 5.5789 5.6195 5.6195 5.7540 5.7540 6.1507 6.1507 6.4059 6.4059 7.0060 7.0060 7.1324 7.1324 7.2707 7.2707 7.4071 7.4071 7.6155 7.6155 7.6906 7.6906 8.2105 8.2105 8.2686 8.2686 8.3103 8.3103 8.8615 8.8615 9.7085 9.7085 9.9204 9.9204 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 0.9977 0.9977 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 k = 0.0000 0.1982 0.1271 ( 18620 PWs) bands (ev): -70.8855 -70.8855 -70.8798 -70.8798 -40.6602 -40.6602 -40.6452 -40.6452 -39.4932 -39.4932 -39.4673 -39.4673 -39.4127 -39.4127 -39.4088 -39.4088 -27.8055 -27.8055 -27.8054 -27.8054 -10.6334 -10.6334 -10.6281 -10.6281 -9.5128 -9.5128 -9.5030 -9.5030 -9.4849 -9.4849 -9.4780 -9.4780 -3.1021 -3.1021 -1.8820 -1.8820 -1.3774 -1.3774 0.5883 0.5883 3.7088 3.7088 4.4655 4.4655 4.8641 4.8641 5.1130 5.1130 5.4558 5.4558 5.5615 5.5615 5.6275 5.6275 5.7061 5.7061 6.1480 6.1480 6.4054 6.4054 6.9893 6.9893 7.1763 7.1763 7.3102 7.3102 7.4364 7.4364 7.6181 7.6181 7.6817 7.6817 7.9618 7.9618 8.2847 8.2847 8.3135 8.3135 8.9174 8.9174 9.6407 9.6408 9.9288 9.9288 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 0.9806 0.9806 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 k = 0.0000 0.3964-0.0000 ( 18636 PWs) bands (ev): -70.8843 -70.8843 -70.8816 -70.8816 -40.6556 -40.6556 -40.6499 -40.6499 -39.4853 -39.4853 -39.4754 -39.4754 -39.4115 -39.4115 -39.4100 -39.4100 -27.8038 -27.8038 -27.8037 -27.8037 -10.6441 -10.6441 -10.6420 -10.6420 -9.5420 -9.5420 -9.5395 -9.5395 -9.4772 -9.4772 -9.4729 -9.4729 -2.2852 -2.2852 -1.4821 -1.4821 -1.2902 -1.2902 -0.9841 -0.9841 3.7270 3.7270 3.8731 3.8731 5.0516 5.0516 5.2788 5.2788 5.7103 5.7103 5.8543 5.8543 5.8874 5.8874 6.0648 6.0648 6.4313 6.4313 6.7430 6.7430 6.7704 6.7704 7.0947 7.0947 7.2128 7.2128 7.2506 7.2506 7.3270 7.3270 7.3639 7.3639 7.6874 7.6874 7.8161 7.8161 8.1197 8.1197 8.3590 8.3590 8.4038 8.4038 8.6451 8.6451 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 0.9999 0.9999 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 0.3964 0.1271 ( 18646 PWs) bands (ev): -70.8845 -70.8845 -70.8820 -70.8820 -40.6556 -40.6556 -40.6499 -40.6499 -39.4853 -39.4853 -39.4754 -39.4754 -39.4115 -39.4115 -39.4100 -39.4100 -27.8038 -27.8038 -27.8037 -27.8037 -10.6440 -10.6440 -10.6421 -10.6421 -9.5420 -9.5420 -9.5395 -9.5395 -9.4770 -9.4770 -9.4731 -9.4731 -2.2825 -2.2825 -1.4955 -1.4955 -1.2802 -1.2802 -0.9848 -0.9848 3.8415 3.8415 3.9067 3.9067 4.6389 4.6389 5.3737 5.3737 5.7342 5.7342 5.8798 5.8798 5.9420 5.9420 6.0840 6.0840 6.4870 6.4870 6.7525 6.7525 6.8292 6.8292 7.0207 7.0207 7.1157 7.1157 7.2343 7.2343 7.3185 7.3185 7.3615 7.3615 7.6740 7.6740 8.0297 8.0297 8.2048 8.2048 8.4331 8.4331 8.5181 8.5181 8.6552 8.6552 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 18634 PWs) bands (ev): -70.8860 -70.8860 -70.8798 -70.8798 -40.6602 -40.6602 -40.6452 -40.6452 -39.4931 -39.4931 -39.4672 -39.4672 -39.4127 -39.4127 -39.4088 -39.4088 -27.8054 -27.8054 -27.8053 -27.8053 -10.6342 -10.6342 -10.6283 -10.6283 -9.5142 -9.5142 -9.5038 -9.5038 -9.4853 -9.4853 -9.4775 -9.4775 -3.1030 -3.1030 -1.8413 -1.8413 -1.4061 -1.4061 0.6177 0.6177 3.9891 3.9891 4.0585 4.0585 5.0206 5.0206 5.0497 5.0497 5.3938 5.3938 5.5634 5.5634 5.6151 5.6151 5.7512 5.7512 6.1089 6.1089 6.4028 6.4028 7.0316 7.0316 7.1244 7.1244 7.2430 7.2430 7.4198 7.4198 7.6003 7.6003 7.7027 7.7027 8.2279 8.2279 8.2844 8.2844 8.3407 8.3407 8.8208 8.8208 9.6726 9.6726 9.9133 9.9134 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 0.9942 0.9942 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 0.0000 0.0000 k = 0.2000-0.0000 0.1271 ( 18581 PWs) bands (ev): -70.8842 -70.8842 -70.8790 -70.8790 -40.6602 -40.6602 -40.6452 -40.6452 -39.4931 -39.4931 -39.4672 -39.4672 -39.4126 -39.4126 -39.4087 -39.4087 -27.8054 -27.8054 -27.8053 -27.8053 -10.6340 -10.6340 -10.6286 -10.6286 -9.5137 -9.5137 -9.5042 -9.5042 -9.4850 -9.4850 -9.4778 -9.4778 -3.0979 -3.0979 -1.8768 -1.8768 -1.3713 -1.3713 0.6178 0.6178 3.7079 3.7079 4.4856 4.4856 4.8830 4.8830 5.0371 5.0371 5.4682 5.4682 5.5658 5.5658 5.6236 5.6236 5.6856 5.6856 6.1065 6.1065 6.4051 6.4051 7.0064 7.0064 7.1787 7.1787 7.3031 7.3031 7.4479 7.4479 7.6042 7.6042 7.6982 7.6982 7.9730 7.9730 8.2722 8.2722 8.3233 8.3233 8.8751 8.8751 9.6143 9.6143 9.9173 9.9174 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 0.9562 0.9562 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 0.1982-0.0000 ( 18619 PWs) bands (ev): -70.8843 -70.8843 -70.8807 -70.8807 -40.6588 -40.6588 -40.6467 -40.6467 -39.4909 -39.4909 -39.4700 -39.4700 -39.4122 -39.4122 -39.4089 -39.4089 -27.8043 -27.8043 -27.8042 -27.8042 -10.6396 -10.6396 -10.6351 -10.6351 -9.5098 -9.5098 -9.5090 -9.5090 -9.5034 -9.5034 -9.4903 -9.4903 -2.8311 -2.8311 -1.6945 -1.6945 -1.3188 -1.3188 0.2380 0.2380 3.9446 3.9446 4.1535 4.1535 4.2087 4.2087 4.9320 4.9320 5.0465 5.0465 5.4149 5.4149 5.7368 5.7368 5.9574 5.9574 6.4688 6.4688 6.9267 6.9267 6.9806 6.9806 7.0358 7.0358 7.2206 7.2206 7.4507 7.4507 7.5079 7.5079 7.5437 7.5437 7.6226 7.6226 8.1782 8.1782 8.3140 8.3140 8.3379 8.3379 8.4249 8.4249 10.0551 10.0551 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 0.9467 0.9467 0.2089 0.2089 0.0187 0.0187 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1982 0.1271 ( 18627 PWs) bands (ev): -70.8850 -70.8850 -70.8805 -70.8805 -40.6588 -40.6588 -40.6467 -40.6467 -39.4909 -39.4909 -39.4700 -39.4700 -39.4122 -39.4122 -39.4089 -39.4089 -27.8043 -27.8043 -27.8042 -27.8042 -10.6395 -10.6395 -10.6353 -10.6353 -9.5100 -9.5100 -9.5090 -9.5090 -9.5027 -9.5027 -9.4908 -9.4908 -2.8271 -2.8271 -1.7214 -1.7214 -1.2937 -1.2937 0.2379 0.2379 3.8211 3.8211 4.0871 4.0871 4.4884 4.4884 4.9058 4.9058 5.0393 5.0393 5.4186 5.4186 5.7081 5.7081 5.9122 5.9122 6.4704 6.4704 6.8712 6.8712 6.9896 6.9896 7.1032 7.1032 7.2557 7.2557 7.4737 7.4737 7.5041 7.5041 7.5410 7.5410 7.6081 7.6081 8.0746 8.0746 8.1304 8.1304 8.3460 8.3460 8.5157 8.5157 10.0495 10.0495 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 0.7657 0.7657 0.2593 0.2593 0.0227 0.0227 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3964-0.0000 ( 18640 PWs) bands (ev): -70.8837 -70.8837 -70.8824 -70.8824 -40.6551 -40.6551 -40.6505 -40.6505 -39.4848 -39.4848 -39.4769 -39.4769 -39.4109 -39.4109 -39.4096 -39.4096 -27.8026 -27.8026 -27.8026 -27.8026 -10.6490 -10.6490 -10.6474 -10.6474 -9.5409 -9.5409 -9.5400 -9.5400 -9.4918 -9.4918 -9.4874 -9.4874 -2.0472 -2.0472 -1.3776 -1.3776 -1.2195 -1.2195 -0.8730 -0.8730 3.9078 3.9078 3.9352 3.9352 4.1564 4.1564 5.0581 5.0581 5.1221 5.1221 5.4406 5.4406 5.5690 5.5690 5.6986 5.6986 6.0190 6.0190 6.3803 6.3803 6.6877 6.6877 6.7728 6.7728 6.9683 6.9683 7.0060 7.0060 7.4047 7.4047 7.4895 7.4895 7.7689 7.7689 7.8711 7.8711 8.3971 8.3971 8.4729 8.4729 9.2831 9.2831 10.3689 10.3689 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 0.9981 0.9981 0.5057 0.5057 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 0.3964 0.1271 ( 18665 PWs) bands (ev): -70.8852 -70.8852 -70.8821 -70.8821 -40.6551 -40.6551 -40.6505 -40.6505 -39.4848 -39.4848 -39.4769 -39.4769 -39.4109 -39.4109 -39.4097 -39.4097 -27.8026 -27.8026 -27.8026 -27.8026 -10.6489 -10.6489 -10.6474 -10.6474 -9.5410 -9.5410 -9.5400 -9.5400 -9.4916 -9.4916 -9.4875 -9.4875 -2.0449 -2.0449 -1.3891 -1.3891 -1.2103 -1.2103 -0.8739 -0.8739 3.8331 3.8331 4.0057 4.0057 4.2698 4.2698 4.8244 4.8244 5.2478 5.2478 5.4547 5.4547 5.4788 5.4788 5.6847 5.6847 6.0385 6.0385 6.4486 6.4486 6.6807 6.6807 6.7889 6.7889 6.9383 6.9383 6.9943 6.9943 7.3988 7.3988 7.4742 7.4742 7.7841 7.7841 7.8935 7.8935 8.4542 8.4542 8.5274 8.5274 9.3153 9.3153 9.8761 9.8761 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 0.9988 0.9988 0.7584 0.7584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 18622 PWs) bands (ev): -70.8845 -70.8845 -70.8804 -70.8804 -40.6556 -40.6556 -40.6499 -40.6499 -39.4853 -39.4853 -39.4754 -39.4754 -39.4115 -39.4115 -39.4100 -39.4100 -27.8034 -27.8034 -27.8034 -27.8034 -10.6456 -10.6456 -10.6434 -10.6434 -9.5453 -9.5453 -9.5426 -9.5426 -9.4766 -9.4766 -9.4722 -9.4722 -2.2693 -2.2693 -1.4655 -1.4655 -1.2717 -1.2717 -0.9550 -0.9550 3.7368 3.7368 3.8838 3.8838 5.0561 5.0561 5.2834 5.2834 5.6891 5.6891 5.8454 5.8454 5.8665 5.8665 6.0202 6.0202 6.4158 6.4158 6.7222 6.7222 6.7450 6.7450 7.0750 7.0750 7.1979 7.1979 7.2435 7.2435 7.3364 7.3364 7.3749 7.3749 7.6407 7.6407 7.8240 7.8240 8.1347 8.1347 8.3220 8.3220 8.3371 8.3371 8.5878 8.5878 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1271 ( 18648 PWs) bands (ev): -70.8842 -70.8842 -70.8821 -70.8821 -40.6556 -40.6556 -40.6499 -40.6499 -39.4853 -39.4853 -39.4754 -39.4754 -39.4115 -39.4115 -39.4100 -39.4100 -27.8034 -27.8034 -27.8034 -27.8034 -10.6455 -10.6455 -10.6435 -10.6435 -9.5452 -9.5452 -9.5427 -9.5427 -9.4764 -9.4764 -9.4724 -9.4724 -2.2667 -2.2667 -1.4788 -1.4788 -1.2621 -1.2621 -0.9552 -0.9552 3.8488 3.8488 3.9154 3.9154 4.6435 4.6435 5.3883 5.3883 5.7117 5.7117 5.8629 5.8629 5.9344 5.9344 6.0259 6.0259 6.4829 6.4829 6.7406 6.7406 6.7850 6.7850 7.0002 7.0002 7.1048 7.1048 7.2242 7.2242 7.3272 7.3272 7.3764 7.3764 7.6210 7.6210 8.0248 8.0248 8.1985 8.1985 8.3947 8.3947 8.4732 8.4732 8.6033 8.6033 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 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1982-0.0000 ( 18626 PWs) bands (ev): -70.8832 -70.8832 -70.8820 -70.8820 -40.6551 -40.6551 -40.6505 -40.6505 -39.4848 -39.4848 -39.4769 -39.4769 -39.4109 -39.4109 -39.4096 -39.4096 -27.8024 -27.8024 -27.8024 -27.8024 -10.6500 -10.6500 -10.6483 -10.6483 -9.5440 -9.5440 -9.5429 -9.5429 -9.4903 -9.4903 -9.4858 -9.4858 -2.0359 -2.0359 -1.3666 -1.3666 -1.2071 -1.2071 -0.8530 -0.8530 3.9094 3.9094 3.9389 3.9389 4.1120 4.1120 5.0610 5.0610 5.1159 5.1159 5.4390 5.4390 5.5459 5.5459 5.6901 5.6901 6.0177 6.0177 6.3969 6.3969 6.6882 6.6882 6.7710 6.7710 6.9601 6.9601 7.0100 7.0100 7.4071 7.4071 7.4816 7.4816 7.7742 7.7742 7.8732 7.8732 8.3885 8.3885 8.4644 8.4644 9.2117 9.2117 10.3866 10.3867 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 0.9977 0.9977 0.6460 0.6460 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 0.1982 0.1271 ( 18663 PWs) bands (ev): -70.8848 -70.8848 -70.8823 -70.8823 -40.6551 -40.6551 -40.6505 -40.6505 -39.4848 -39.4848 -39.4769 -39.4769 -39.4109 -39.4109 -39.4097 -39.4097 -27.8024 -27.8024 -27.8024 -27.8024 -10.6499 -10.6499 -10.6483 -10.6483 -9.5440 -9.5440 -9.5429 -9.5429 -9.4902 -9.4902 -9.4860 -9.4860 -2.0336 -2.0336 -1.3778 -1.3778 -1.1984 -1.1984 -0.8535 -0.8535 3.8257 3.8257 4.0059 4.0059 4.2319 4.2319 4.8379 4.8379 5.2369 5.2369 5.4273 5.4273 5.4655 5.4655 5.7016 5.7016 6.0417 6.0417 6.4513 6.4513 6.6818 6.6818 6.7830 6.7830 6.9333 6.9333 6.9988 6.9988 7.4010 7.4010 7.4627 7.4627 7.7831 7.7831 7.8919 7.8919 8.4439 8.4439 8.5178 8.5178 9.2543 9.2543 9.8944 9.8945 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 0.9985 0.9985 0.8800 0.8800 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 0.3964-0.0000 ( 18654 PWs) bands (ev): -70.8838 -70.8838 -70.8828 -70.8828 -40.6539 -40.6539 -40.6521 -40.6521 -39.4832 -39.4832 -39.4802 -39.4802 -39.4098 -39.4098 -39.4093 -39.4093 -27.8007 -27.8007 -27.8007 -27.8007 -10.6577 -10.6577 -10.6571 -10.6571 -9.5549 -9.5549 -9.5547 -9.5547 -9.4974 -9.4974 -9.4954 -9.4954 -1.4301 -1.4301 -1.1716 -1.1716 -1.1133 -1.1133 -0.8635 -0.8635 3.0385 3.0385 3.6392 3.6392 3.8551 3.8551 3.9684 3.9684 4.9786 4.9786 5.1844 5.1844 5.5148 5.5148 5.5925 5.5925 6.1619 6.1619 6.3612 6.3612 6.6066 6.6066 6.6127 6.6127 6.6884 6.6884 6.7060 6.7060 7.3712 7.3712 7.5421 7.5421 7.5732 7.5732 7.6337 7.6337 8.3755 8.3755 8.3964 8.3964 10.3010 10.3010 10.6774 10.6776 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 0.9998 0.9998 0.0209 0.0209 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3964 0.1271 ( 18661 PWs) bands (ev): -70.8842 -70.8842 -70.8829 -70.8829 -40.6539 -40.6539 -40.6521 -40.6521 -39.4832 -39.4832 -39.4802 -39.4802 -39.4098 -39.4098 -39.4093 -39.4093 -27.8007 -27.8007 -27.8007 -27.8007 -10.6577 -10.6577 -10.6571 -10.6571 -9.5549 -9.5549 -9.5547 -9.5547 -9.4974 -9.4974 -9.4954 -9.4954 -1.4280 -1.4280 -1.1800 -1.1800 -1.1067 -1.1067 -0.8635 -0.8635 3.0149 3.0149 3.6328 3.6328 3.8979 3.8979 3.9677 3.9677 5.0327 5.0327 5.1821 5.1821 5.4159 5.4159 5.6475 5.6475 6.1404 6.1404 6.3400 6.3400 6.5957 6.5957 6.6349 6.6349 6.6845 6.6845 6.7136 6.7136 7.3691 7.3691 7.5395 7.5395 7.5736 7.5736 7.6289 7.6289 8.3804 8.3804 8.4254 8.4254 10.1656 10.1656 10.3374 10.3374 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 0.9999 0.9999 0.0253 0.0253 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4898 ev ! total energy = -629.80960722 Ry Harris-Foulkes estimate = -629.80960723 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -522.79791806 Ry hartree contribution = 281.19690316 Ry xc contribution = -130.82343892 Ry ewald contribution = -257.38436886 Ry smearing contrib. (-TS) = -0.00078453 Ry convergence has been achieved in 15 iterations Writing output data file SrMnSb2.save init_run : 4.02s CPU 4.12s WALL ( 1 calls) electrons : 193.36s CPU 194.91s WALL ( 1 calls) Called by init_run: wfcinit : 3.67s CPU 3.71s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 165.70s CPU 166.91s WALL ( 16 calls) sum_band : 25.69s CPU 25.90s WALL ( 16 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.09s WALL ( 16 calls) newd : 1.86s CPU 1.88s WALL ( 16 calls) mix_rho : 0.10s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.43s WALL ( 594 calls) cegterg : 159.38s CPU 160.47s WALL ( 288 calls) Called by sum_band: sum_band:bec : 2.30s CPU 2.31s WALL ( 288 calls) addusdens : 0.94s CPU 0.95s WALL ( 16 calls) Called by *egterg: h_psi : 103.97s CPU 104.93s WALL ( 1275 calls) s_psi : 5.44s CPU 5.47s WALL ( 1275 calls) g_psi : 0.12s CPU 0.12s WALL ( 969 calls) cdiaghg : 39.40s CPU 39.55s WALL ( 1239 calls) cegterg:over : 5.02s CPU 5.02s WALL ( 969 calls) cegterg:upda : 3.62s CPU 3.58s WALL ( 969 calls) cegterg:last : 1.54s CPU 1.52s WALL ( 288 calls) cdiaghg:chol : 1.49s CPU 1.51s WALL ( 1239 calls) cdiaghg:inve : 1.12s CPU 1.10s WALL ( 1239 calls) cdiaghg:para : 3.92s CPU 3.99s WALL ( 2478 calls) Called by h_psi: h_psi:vloc : 92.50s CPU 93.47s WALL ( 1275 calls) h_psi:vnl : 11.32s CPU 11.30s WALL ( 1275 calls) add_vuspsi : 5.90s CPU 5.91s WALL ( 1275 calls) General routines calbec : 7.54s CPU 7.51s WALL ( 1563 calls) fft : 0.24s CPU 0.22s WALL ( 306 calls) fftw : 110.10s CPU 111.24s WALL ( 288692 calls) Parallel routines fft_scatter : 88.07s CPU 88.82s WALL ( 288998 calls) PWSCF : 3m27.22s CPU 3m31.85s WALL This run was terminated on: 7:49:13 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=