Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:25 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 23 6 1867 1867 268 Max 24 24 7 1882 1882 281 Sum 1705 1705 481 134995 134995 19615 bravais-lattice index = 14 lattice parameter (alat) = 8.1485 a.u. unit-cell volume = 1397.4099 (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)= 8.148498 celldm(2)= 1.007421 celldm(3)= 2.563776 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 1.007421 0.000000 ) a(3) = ( 0.000000 0.000000 2.563776 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.992634 -0.000000 ) b(3) = ( 0.000000 0.000000 0.390050 ) 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 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) Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( 0.5037106 ) ( 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 ) ( 0.5037106 ) ( 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 ) ( 0.5037106 ) ( 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 ) ( 0.5037106 ) ( 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 0.1300166), wk = 0.0266667 k( 3) = ( 0.0000000 0.1985267 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1985267 0.1300166), wk = 0.0533333 k( 5) = ( 0.0000000 0.3970534 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3970534 0.1300166), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1300166), wk = 0.0533333 k( 9) = ( 0.2000000 0.1985267 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1985267 0.1300166), wk = 0.1066667 k( 11) = ( 0.2000000 0.3970534 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3970534 0.1300166), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1300166), wk = 0.0533333 k( 15) = ( 0.4000000 0.1985267 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1985267 0.1300166), wk = 0.1066667 k( 17) = ( 0.4000000 0.3970534 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3970534 0.1300166), 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: 134995 G-vectors FFT dimensions: ( 48, 48, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 470, 84) NL pseudopotentials 0.98 Mb ( 235, 272) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1880) G-vector shells 0.01 Mb ( 952) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 470, 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 69.98691, renormalised to 70.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.35E-04, avg # of iterations = 2.2 total cpu time spent up to now is 23.3 secs total energy = -639.24430469 Ry Harris-Foulkes estimate = -639.74996799 Ry estimated scf accuracy < 0.66759698 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 5.8 total cpu time spent up to now is 33.9 secs total energy = -638.32166002 Ry Harris-Foulkes estimate = -640.37106549 Ry estimated scf accuracy < 10.72663186 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 5.1 total cpu time spent up to now is 43.5 secs total energy = -638.45832836 Ry Harris-Foulkes estimate = -640.84394440 Ry estimated scf accuracy < 30.54376172 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 3.8 total cpu time spent up to now is 51.1 secs total energy = -639.55964421 Ry Harris-Foulkes estimate = -639.61258070 Ry estimated scf accuracy < 0.25958151 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 3.9 total cpu time spent up to now is 57.6 secs total energy = -639.58212746 Ry Harris-Foulkes estimate = -639.58724934 Ry estimated scf accuracy < 0.05278806 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-05, avg # of iterations = 8.1 total cpu time spent up to now is 65.9 secs total energy = -639.58707472 Ry Harris-Foulkes estimate = -639.58875333 Ry estimated scf accuracy < 0.02375246 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.39E-05, avg # of iterations = 4.2 total cpu time spent up to now is 72.3 secs total energy = -639.58863077 Ry Harris-Foulkes estimate = -639.58875616 Ry estimated scf accuracy < 0.00063921 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-07, avg # of iterations = 5.9 total cpu time spent up to now is 83.8 secs total energy = -639.58925073 Ry Harris-Foulkes estimate = -639.58933865 Ry estimated scf accuracy < 0.00031829 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-07, avg # of iterations = 2.9 total cpu time spent up to now is 89.9 secs total energy = -639.58929149 Ry Harris-Foulkes estimate = -639.58929449 Ry estimated scf accuracy < 0.00004387 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-08, avg # of iterations = 4.5 total cpu time spent up to now is 97.5 secs total energy = -639.58930070 Ry Harris-Foulkes estimate = -639.58930609 Ry estimated scf accuracy < 0.00003896 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 102.7 secs total energy = -639.58929800 Ry Harris-Foulkes estimate = -639.58930172 Ry estimated scf accuracy < 0.00000718 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 4.1 total cpu time spent up to now is 110.8 secs total energy = -639.58930017 Ry Harris-Foulkes estimate = -639.58930383 Ry estimated scf accuracy < 0.00001610 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.2 total cpu time spent up to now is 116.2 secs total energy = -639.58930058 Ry Harris-Foulkes estimate = -639.58930097 Ry estimated scf accuracy < 0.00000080 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 4.6 total cpu time spent up to now is 125.1 secs total energy = -639.58930152 Ry Harris-Foulkes estimate = -639.58930179 Ry estimated scf accuracy < 0.00000090 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 1.1 total cpu time spent up to now is 130.3 secs total energy = -639.58930155 Ry Harris-Foulkes estimate = -639.58930156 Ry estimated scf accuracy < 0.00000009 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 4.1 total cpu time spent up to now is 138.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16903 PWs) bands (ev): -70.5004 -70.5004 -70.4959 -70.4959 -40.2836 -40.2836 -40.2582 -40.2582 -39.1233 -39.1233 -39.0794 -39.0794 -39.0284 -39.0284 -39.0223 -39.0223 -33.3117 -33.3117 -33.3116 -33.3116 -14.5792 -14.5792 -14.5770 -14.5770 -14.2040 -14.2040 -14.2033 -14.2033 -14.2002 -14.2002 -14.1956 -14.1956 -3.5909 -3.5909 -1.9825 -1.9825 -1.3457 -1.3457 2.1141 2.1141 3.8196 3.8196 4.0499 4.0499 4.6791 4.6791 5.1412 5.1412 5.5496 5.5496 5.7256 5.7256 5.7823 5.7823 6.3044 6.3044 6.5130 6.5130 6.6103 6.6103 7.4178 7.4178 7.4641 7.4641 7.8828 7.8828 8.0954 8.0954 8.1144 8.1144 8.1658 8.1658 8.2318 8.2318 8.6996 8.6996 9.6136 9.6136 9.8317 9.8317 10.0074 10.0074 10.1293 10.1293 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 0.0955 0.0955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1300 ( 16890 PWs) bands (ev): -70.5012 -70.5012 -70.4942 -70.4942 -40.2836 -40.2836 -40.2582 -40.2582 -39.1233 -39.1233 -39.0794 -39.0794 -39.0284 -39.0284 -39.0223 -39.0223 -33.3117 -33.3117 -33.3116 -33.3116 -14.5791 -14.5791 -14.5771 -14.5771 -14.2040 -14.2040 -14.2033 -14.2033 -14.2000 -14.2000 -14.1958 -14.1958 -3.5860 -3.5860 -2.0314 -2.0314 -1.2857 -1.2857 2.1138 2.1138 3.3813 3.3813 4.6791 4.6791 4.7406 4.7406 5.1413 5.1413 5.4255 5.4255 5.6377 5.6377 5.7861 5.7861 6.3014 6.3014 6.5172 6.5172 6.6076 6.6076 7.2862 7.2862 7.5225 7.5225 7.8136 7.8136 8.1075 8.1075 8.1538 8.1538 8.1649 8.1649 8.2320 8.2320 8.7085 8.7085 9.6355 9.6355 9.6931 9.6931 9.8570 9.8570 10.2156 10.2156 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 0.9447 0.9447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1985-0.0000 ( 16921 PWs) bands (ev): -70.5012 -70.5012 -70.4960 -70.4960 -40.2812 -40.2812 -40.2607 -40.2607 -39.1192 -39.1192 -39.0838 -39.0838 -39.0279 -39.0279 -39.0229 -39.0229 -33.3112 -33.3112 -33.3112 -33.3112 -14.5817 -14.5817 -14.5800 -14.5800 -14.2103 -14.2103 -14.2095 -14.2095 -14.1988 -14.1988 -14.1954 -14.1954 -3.2860 -3.2860 -1.7902 -1.7902 -1.2378 -1.2378 0.8846 0.8846 3.9201 3.9201 4.2622 4.2622 5.1438 5.1438 5.2308 5.2308 5.4661 5.4661 5.7591 5.7591 5.8248 5.8248 5.9615 5.9615 6.4124 6.4124 6.6430 6.6430 7.3160 7.3160 7.5017 7.5017 7.6260 7.6260 7.7781 7.7781 7.9899 7.9899 8.0705 8.0705 8.7570 8.7570 8.7808 8.7808 8.8308 8.8308 9.3877 9.3877 10.0770 10.0770 10.2612 10.2613 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 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 0.1985 0.1300 ( 16904 PWs) bands (ev): -70.5006 -70.5006 -70.4956 -70.4956 -40.2812 -40.2812 -40.2607 -40.2607 -39.1192 -39.1192 -39.0838 -39.0838 -39.0279 -39.0279 -39.0230 -39.0230 -33.3112 -33.3112 -33.3112 -33.3112 -14.5817 -14.5817 -14.5801 -14.5801 -14.2103 -14.2103 -14.2095 -14.2095 -14.1986 -14.1986 -14.1955 -14.1955 -3.2816 -3.2816 -1.8327 -1.8327 -1.1892 -1.1892 0.8838 0.8838 3.6722 3.6722 4.6280 4.6280 4.9804 4.9804 5.2290 5.2290 5.6033 5.6033 5.7392 5.7392 5.8140 5.8140 5.9409 5.9409 6.4030 6.4030 6.6465 6.6465 7.3139 7.3139 7.5764 7.5764 7.6596 7.6596 7.8054 7.8054 7.9864 7.9864 8.0654 8.0654 8.4325 8.4325 8.7514 8.7514 8.8281 8.8281 9.4810 9.4810 10.0244 10.0244 10.2701 10.2701 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 0.9691 0.9691 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 0.3971-0.0000 ( 16900 PWs) bands (ev): -70.4982 -70.4982 -70.4976 -70.4976 -40.2749 -40.2749 -40.2670 -40.2670 -39.1085 -39.1085 -39.0949 -39.0949 -39.0264 -39.0264 -39.0246 -39.0246 -33.3105 -33.3105 -33.3105 -33.3105 -14.5860 -14.5860 -14.5854 -14.5854 -14.2207 -14.2207 -14.2203 -14.2203 -14.1954 -14.1954 -14.1942 -14.1942 -2.3859 -2.3859 -1.3531 -1.3531 -1.1484 -1.1484 -0.8939 -0.8939 3.7289 3.7289 3.9230 3.9230 5.2225 5.2225 5.3007 5.3007 5.9275 5.9275 6.0797 6.0797 6.1002 6.1002 6.2814 6.2814 6.5955 6.5955 7.0314 7.0314 7.0868 7.0868 7.4522 7.4522 7.5626 7.5626 7.6133 7.6133 7.6826 7.6826 7.7265 7.7265 7.9926 7.9926 8.2277 8.2277 8.6019 8.6019 8.8573 8.8573 8.8783 8.8783 9.1797 9.1797 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 0.3971 0.1300 ( 16880 PWs) bands (ev): -70.4977 -70.4977 -70.4968 -70.4968 -40.2749 -40.2749 -40.2670 -40.2670 -39.1085 -39.1085 -39.0949 -39.0949 -39.0264 -39.0264 -39.0245 -39.0245 -33.3105 -33.3105 -33.3105 -33.3105 -14.5860 -14.5860 -14.5854 -14.5854 -14.2207 -14.2207 -14.2203 -14.2203 -14.1954 -14.1954 -14.1943 -14.1943 -2.3821 -2.3821 -1.3870 -1.3870 -1.1045 -1.1045 -0.9099 -0.9099 3.8688 3.8688 3.9875 3.9875 4.6466 4.6466 5.4678 5.4678 5.9448 5.9448 6.1044 6.1044 6.1754 6.1754 6.3094 6.3094 6.6944 6.6944 7.0366 7.0366 7.1565 7.1565 7.3617 7.3617 7.4814 7.4814 7.5672 7.5672 7.6609 7.6609 7.7197 7.7197 7.9747 7.9747 8.4979 8.4979 8.6459 8.6459 8.9631 8.9631 9.0631 9.0631 9.2115 9.2115 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 16885 PWs) bands (ev): -70.4995 -70.4995 -70.4957 -70.4957 -40.2812 -40.2812 -40.2606 -40.2606 -39.1192 -39.1192 -39.0837 -39.0837 -39.0279 -39.0279 -39.0229 -39.0229 -33.3112 -33.3112 -33.3111 -33.3111 -14.5819 -14.5819 -14.5802 -14.5802 -14.2105 -14.2105 -14.2098 -14.2098 -14.1989 -14.1989 -14.1955 -14.1955 -3.2820 -3.2820 -1.7855 -1.7855 -1.2319 -1.2319 0.9146 0.9146 3.9292 3.9292 4.2746 4.2746 5.1438 5.1438 5.1732 5.1732 5.4894 5.4894 5.7411 5.7411 5.8216 5.8216 5.9491 5.9491 6.3697 6.3697 6.6390 6.6390 7.3524 7.3524 7.4897 7.4897 7.5968 7.5968 7.7975 7.7975 7.9771 7.9771 8.0823 8.0823 8.7525 8.7525 8.8036 8.8036 8.8784 8.8784 9.3625 9.3625 10.0394 10.0395 10.2389 10.2389 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 0.9824 0.9824 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 = 0.2000-0.0000 0.1300 ( 16935 PWs) bands (ev): -70.5015 -70.5015 -70.4965 -70.4965 -40.2812 -40.2812 -40.2607 -40.2607 -39.1193 -39.1193 -39.0838 -39.0838 -39.0279 -39.0279 -39.0230 -39.0230 -33.3112 -33.3112 -33.3112 -33.3112 -14.5818 -14.5818 -14.5802 -14.5802 -14.2105 -14.2105 -14.2098 -14.2098 -14.1987 -14.1987 -14.1956 -14.1956 -3.2776 -3.2776 -1.8279 -1.8279 -1.1835 -1.1835 0.9145 0.9145 3.6724 3.6724 4.6483 4.6483 5.0033 5.0033 5.1550 5.1550 5.6201 5.6201 5.7393 5.7393 5.8076 5.8076 5.9097 5.9097 6.3586 6.3586 6.6377 6.6377 7.3316 7.3316 7.5765 7.5765 7.6506 7.6506 7.8143 7.8143 7.9631 7.9631 8.0713 8.0713 8.4420 8.4420 8.7385 8.7385 8.8302 8.8302 9.4488 9.4488 9.9898 9.9898 10.2582 10.2583 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 0.9421 0.9421 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 0.1985-0.0000 ( 16912 PWs) bands (ev): -70.4999 -70.4999 -70.4967 -70.4967 -40.2794 -40.2794 -40.2627 -40.2627 -39.1162 -39.1162 -39.0876 -39.0876 -39.0272 -39.0272 -39.0231 -39.0231 -33.3108 -33.3108 -33.3107 -33.3107 -14.5842 -14.5842 -14.5829 -14.5829 -14.2142 -14.2142 -14.2138 -14.2138 -14.2001 -14.2001 -14.1970 -14.1970 -2.9838 -2.9838 -1.6062 -1.6062 -1.1311 -1.1311 0.5127 0.5127 3.9102 3.9102 4.1303 4.1303 4.3905 4.3905 5.0614 5.0614 5.1962 5.1962 5.5592 5.5592 5.8316 5.8316 6.2563 6.2563 6.7071 6.7071 7.2189 7.2189 7.2867 7.2867 7.4097 7.4097 7.5435 7.5435 7.7409 7.7409 7.8883 7.8883 7.9261 7.9261 7.9961 7.9961 8.7045 8.7045 8.7855 8.7855 8.8290 8.8290 8.9813 8.9813 10.2960 10.2960 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 0.9997 0.9997 0.0659 0.0659 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 k = 0.2000 0.1985 0.1300 ( 16898 PWs) bands (ev): -70.4994 -70.4994 -70.4964 -70.4964 -40.2794 -40.2794 -40.2627 -40.2627 -39.1162 -39.1162 -39.0876 -39.0876 -39.0272 -39.0272 -39.0231 -39.0231 -33.3108 -33.3108 -33.3107 -33.3107 -14.5842 -14.5842 -14.5829 -14.5829 -14.2142 -14.2142 -14.2138 -14.2138 -14.1999 -14.1999 -14.1972 -14.1972 -2.9797 -2.9797 -1.6435 -1.6435 -1.0910 -1.0910 0.5127 0.5127 3.8274 3.8274 4.0136 4.0136 4.6646 4.6646 5.0090 5.0090 5.1693 5.1693 5.5834 5.5834 5.8865 5.8865 6.1974 6.1974 6.7089 6.7089 7.1854 7.1854 7.2566 7.2566 7.5071 7.5071 7.6020 7.6020 7.7701 7.7701 7.8882 7.8882 7.9149 7.9149 7.9873 7.9873 8.5361 8.5361 8.6119 8.6119 8.8200 8.8200 9.0474 9.0474 10.3002 10.3002 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 0.9976 0.9976 0.0665 0.0665 0.0099 0.0099 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 0.3971-0.0000 ( 16895 PWs) bands (ev): -70.4983 -70.4983 -70.4970 -70.4970 -40.2743 -40.2743 -40.2680 -40.2680 -39.1080 -39.1080 -39.0971 -39.0971 -39.0255 -39.0255 -39.0238 -39.0238 -33.3101 -33.3101 -33.3101 -33.3101 -14.5882 -14.5882 -14.5877 -14.5877 -14.2229 -14.2229 -14.2228 -14.2228 -14.1982 -14.1982 -14.1971 -14.1971 -2.1142 -2.1142 -1.2075 -1.2075 -1.0321 -1.0321 -0.7517 -0.7517 3.9476 3.9476 4.0068 4.0068 4.1698 4.1698 5.0698 5.0698 5.3263 5.3263 5.5351 5.5351 5.7416 5.7416 5.9619 5.9619 6.2672 6.2672 6.5948 6.5948 6.9313 6.9313 7.0450 7.0450 7.3226 7.3226 7.3531 7.3531 7.7638 7.7638 7.8523 7.8523 8.2068 8.2068 8.3020 8.3020 8.8657 8.8657 8.9352 8.9352 9.7420 9.7420 10.7897 10.7897 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 0.4985 0.4985 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 0.3971 0.1300 ( 16888 PWs) bands (ev): -70.4978 -70.4978 -70.4972 -70.4972 -40.2744 -40.2744 -40.2680 -40.2680 -39.1080 -39.1080 -39.0971 -39.0971 -39.0255 -39.0255 -39.0238 -39.0238 -33.3101 -33.3101 -33.3101 -33.3101 -14.5882 -14.5882 -14.5877 -14.5877 -14.2230 -14.2230 -14.2228 -14.2228 -14.1982 -14.1982 -14.1971 -14.1971 -2.1106 -2.1106 -1.2385 -1.2385 -0.9963 -0.9963 -0.7612 -0.7612 3.9304 3.9304 4.0418 4.0418 4.2864 4.2864 4.8312 4.8312 5.3873 5.3873 5.5854 5.5854 5.6565 5.6565 5.9181 5.9181 6.3058 6.3058 6.6838 6.6838 6.9336 6.9336 7.0597 7.0597 7.2824 7.2824 7.3416 7.3416 7.7623 7.7623 7.8322 7.8322 8.1966 8.1966 8.3335 8.3335 8.9527 8.9527 9.0414 9.0414 9.7759 9.7759 10.3033 10.3034 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 0.9987 0.9987 0.8137 0.8137 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 ( 16841 PWs) bands (ev): -70.4970 -70.4970 -70.4956 -70.4956 -40.2749 -40.2749 -40.2670 -40.2670 -39.1085 -39.1085 -39.0949 -39.0949 -39.0264 -39.0264 -39.0245 -39.0245 -33.3104 -33.3104 -33.3104 -33.3104 -14.5865 -14.5865 -14.5859 -14.5859 -14.2215 -14.2215 -14.2212 -14.2212 -14.1954 -14.1954 -14.1942 -14.1942 -2.3705 -2.3705 -1.3383 -1.3383 -1.1249 -1.1249 -0.8722 -0.8722 3.7411 3.7411 3.9385 3.9385 5.2259 5.2259 5.3113 5.3113 5.9107 5.9107 6.0567 6.0567 6.0916 6.0916 6.2520 6.2520 6.5820 6.5820 7.0137 7.0137 7.0470 7.0470 7.4386 7.4386 7.5464 7.5464 7.6100 7.6100 7.7006 7.7006 7.7410 7.7410 7.9427 7.9427 8.2338 8.2338 8.6223 8.6223 8.7962 8.7962 8.8584 8.8584 9.1406 9.1406 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 0.9997 0.9997 0.0013 0.0013 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 0.1300 ( 16869 PWs) bands (ev): -70.4978 -70.4978 -70.4964 -70.4964 -40.2749 -40.2749 -40.2671 -40.2671 -39.1085 -39.1085 -39.0949 -39.0949 -39.0264 -39.0264 -39.0245 -39.0245 -33.3104 -33.3104 -33.3104 -33.3104 -14.5865 -14.5865 -14.5859 -14.5859 -14.2215 -14.2215 -14.2212 -14.2212 -14.1954 -14.1954 -14.1943 -14.1943 -2.3668 -2.3668 -1.3699 -1.3699 -1.0862 -1.0862 -0.8850 -0.8850 3.8788 3.8788 4.0011 4.0011 4.6542 4.6542 5.4823 5.4823 5.9228 5.9228 6.0961 6.0961 6.1578 6.1578 6.2595 6.2595 6.6959 6.6959 7.0162 7.0162 7.1058 7.1058 7.3417 7.3417 7.4785 7.4785 7.5481 7.5481 7.6818 7.6818 7.7338 7.7338 7.9249 7.9249 8.4826 8.4826 8.6326 8.6326 8.9336 8.9336 9.0396 9.0396 9.1795 9.1795 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1985-0.0000 ( 16873 PWs) bands (ev): -70.4976 -70.4976 -70.4966 -70.4966 -40.2743 -40.2743 -40.2680 -40.2680 -39.1080 -39.1080 -39.0971 -39.0971 -39.0255 -39.0255 -39.0238 -39.0238 -33.3100 -33.3100 -33.3100 -33.3100 -14.5886 -14.5886 -14.5880 -14.5880 -14.2236 -14.2236 -14.2234 -14.2234 -14.1981 -14.1981 -14.1969 -14.1969 -2.1032 -2.1032 -1.1977 -1.1977 -1.0163 -1.0163 -0.7359 -0.7359 3.9539 3.9539 4.0119 4.0119 4.1330 4.1330 5.0740 5.0740 5.3165 5.3165 5.5421 5.5421 5.7133 5.7133 5.9531 5.9531 6.2627 6.2627 6.6058 6.6058 6.9263 6.9263 7.0417 7.0417 7.3231 7.3231 7.3573 7.3573 7.7685 7.7685 7.8409 7.8409 8.2103 8.2103 8.3095 8.3095 8.8619 8.8619 8.9335 8.9335 9.6768 9.6768 10.8002 10.8003 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 0.9979 0.9979 0.6966 0.6966 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 0.1985 0.1300 ( 16859 PWs) bands (ev): -70.4975 -70.4975 -70.4959 -70.4959 -40.2743 -40.2743 -40.2680 -40.2680 -39.1080 -39.1080 -39.0971 -39.0971 -39.0254 -39.0254 -39.0238 -39.0238 -33.3100 -33.3100 -33.3100 -33.3100 -14.5885 -14.5885 -14.5880 -14.5880 -14.2236 -14.2236 -14.2234 -14.2234 -14.1980 -14.1980 -14.1969 -14.1969 -2.0997 -2.0997 -1.2267 -1.2267 -0.9843 -0.9843 -0.7435 -0.7435 3.9240 3.9240 4.0447 4.0447 4.2572 4.2572 4.8463 4.8463 5.3783 5.3783 5.5766 5.5766 5.6330 5.6330 5.9296 5.9296 6.3047 6.3047 6.6801 6.6801 6.9267 6.9267 7.0501 7.0501 7.2866 7.2866 7.3472 7.3472 7.7659 7.7659 7.8239 7.8239 8.2011 8.2011 8.3391 8.3391 8.9491 8.9491 9.0408 9.0408 9.7239 9.7239 10.3079 10.3079 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 0.9982 0.9982 0.8893 0.8893 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 0.3971-0.0000 ( 16867 PWs) bands (ev): -70.4973 -70.4973 -70.4962 -70.4962 -40.2727 -40.2727 -40.2702 -40.2702 -39.1059 -39.1059 -39.1018 -39.1018 -39.0236 -39.0236 -39.0230 -39.0230 -33.3093 -33.3093 -33.3093 -33.3093 -14.5921 -14.5921 -14.5919 -14.5919 -14.2294 -14.2294 -14.2293 -14.2293 -14.1992 -14.1992 -14.1987 -14.1987 -1.3913 -1.3913 -0.9148 -0.9148 -0.8462 -0.8462 -0.7056 -0.7056 2.9105 2.9105 3.6013 3.6013 3.9496 3.9496 4.0226 4.0226 4.9524 4.9524 5.2451 5.2451 5.7724 5.7724 5.9170 5.9170 6.4595 6.4595 6.5800 6.5800 6.7913 6.7913 6.8107 6.8107 6.9681 6.9681 6.9784 6.9784 7.7340 7.7340 7.9090 7.9090 7.9604 7.9604 8.0359 8.0359 8.8206 8.8206 8.8444 8.8444 10.5471 10.5471 10.9738 10.9738 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 0.0152 0.0152 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3971 0.1300 ( 16868 PWs) bands (ev): -70.4969 -70.4969 -70.4966 -70.4966 -40.2727 -40.2727 -40.2702 -40.2702 -39.1059 -39.1059 -39.1018 -39.1018 -39.0236 -39.0236 -39.0229 -39.0229 -33.3093 -33.3093 -33.3093 -33.3093 -14.5921 -14.5921 -14.5919 -14.5919 -14.2294 -14.2294 -14.2293 -14.2293 -14.1992 -14.1992 -14.1987 -14.1987 -1.3882 -1.3882 -0.9351 -0.9351 -0.8288 -0.8288 -0.7057 -0.7057 2.8927 2.8927 3.6034 3.6034 3.9613 3.9613 4.0090 4.0090 5.0884 5.0884 5.3088 5.3088 5.5694 5.5694 5.9816 5.9816 6.4329 6.4329 6.4698 6.4698 6.7802 6.7802 6.8299 6.8299 6.9615 6.9615 7.0182 7.0182 7.7332 7.7332 7.9129 7.9129 7.9617 7.9617 8.0186 8.0186 8.8487 8.8487 8.9077 8.9077 10.4778 10.4778 10.6192 10.6192 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 0.0115 0.0115 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8522 ev ! total energy = -639.58930161 Ry Harris-Foulkes estimate = -639.58930161 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -540.04892778 Ry hartree contribution = 289.09311862 Ry xc contribution = -118.51701493 Ry ewald contribution = -270.11596434 Ry smearing contrib. (-TS) = -0.00051318 Ry convergence has been achieved in 16 iterations Writing output data file CaMnSb2.save init_run : 2.91s CPU 3.02s WALL ( 1 calls) electrons : 127.95s CPU 129.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.56s CPU 2.61s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 110.42s CPU 111.56s WALL ( 17 calls) sum_band : 15.56s CPU 15.67s WALL ( 17 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.07s CPU 0.07s WALL ( 17 calls) newd : 1.90s CPU 1.93s WALL ( 17 calls) mix_rho : 0.06s CPU 0.07s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.39s WALL ( 630 calls) cegterg : 104.72s CPU 105.68s WALL ( 306 calls) Called by sum_band: sum_band:bec : 2.14s CPU 2.11s WALL ( 306 calls) addusdens : 0.89s CPU 0.90s WALL ( 17 calls) Called by *egterg: h_psi : 65.08s CPU 65.80s WALL ( 1537 calls) s_psi : 5.49s CPU 5.57s WALL ( 1537 calls) g_psi : 0.12s CPU 0.12s WALL ( 1213 calls) cdiaghg : 24.04s CPU 24.18s WALL ( 1501 calls) cegterg:over : 4.35s CPU 4.30s WALL ( 1213 calls) cegterg:upda : 3.80s CPU 3.78s WALL ( 1213 calls) cegterg:last : 1.21s CPU 1.24s WALL ( 313 calls) cdiaghg:chol : 1.15s CPU 1.12s WALL ( 1501 calls) cdiaghg:inve : 0.64s CPU 0.74s WALL ( 1501 calls) cdiaghg:para : 1.45s CPU 1.44s WALL ( 3002 calls) Called by h_psi: h_psi:vloc : 54.25s CPU 55.00s WALL ( 1537 calls) h_psi:vnl : 10.58s CPU 10.57s WALL ( 1537 calls) add_vuspsi : 5.65s CPU 5.59s WALL ( 1537 calls) General routines calbec : 6.69s CPU 6.76s WALL ( 1843 calls) fft : 0.10s CPU 0.13s WALL ( 325 calls) fftw : 62.28s CPU 62.99s WALL ( 327656 calls) Parallel routines fft_scatter : 38.61s CPU 39.00s WALL ( 327981 calls) PWSCF : 2m17.15s CPU 2m24.06s WALL This run was terminated on: 5:50:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=