Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:49 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 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 44 44 12 2348 2348 338 Max 45 45 13 2359 2359 347 Sum 1617 1617 437 84831 84831 12333 bravais-lattice index = 14 lattice parameter (alat) = 7.9935 a.u. unit-cell volume = 877.8325 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 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)= 7.993541 celldm(2)= 1.000000 celldm(3)= 1.718676 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 1.718676 ) 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 0.581843 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 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 Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 24 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 0.1939477), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1939477), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1939477), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1939477), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1939477), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1939477), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1939477), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1939477), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1939477), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1939477), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1939477), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1939477), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1939477), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1939477), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1939477), wk = 0.0266667 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 = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 84831 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 604, 70) NL pseudopotentials 0.76 Mb ( 302, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2357) G-vector shells 0.01 Mb ( 1134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.58 Mb ( 604, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.35 Mb ( 164, 2, 70) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 57.98785, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 12.1 secs total energy = -582.95104545 Ry Harris-Foulkes estimate = -583.65467821 Ry estimated scf accuracy < 0.91946401 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 4.4 total cpu time spent up to now is 20.2 secs total energy = -581.24680871 Ry Harris-Foulkes estimate = -585.06857856 Ry estimated scf accuracy < 22.41515674 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 5.5 total cpu time spent up to now is 29.1 secs total energy = -582.64019353 Ry Harris-Foulkes estimate = -584.22486486 Ry estimated scf accuracy < 15.36921289 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 5.6 total cpu time spent up to now is 37.0 secs total energy = -583.45309042 Ry Harris-Foulkes estimate = -583.47367550 Ry estimated scf accuracy < 0.07002041 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 6.8 total cpu time spent up to now is 44.5 secs total energy = -583.45775531 Ry Harris-Foulkes estimate = -583.46329001 Ry estimated scf accuracy < 0.03039975 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 3.6 total cpu time spent up to now is 50.1 secs total energy = -583.45906926 Ry Harris-Foulkes estimate = -583.46009147 Ry estimated scf accuracy < 0.00701024 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 5.5 total cpu time spent up to now is 57.4 secs total energy = -583.46028661 Ry Harris-Foulkes estimate = -583.46033258 Ry estimated scf accuracy < 0.00033487 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-07, avg # of iterations = 4.7 total cpu time spent up to now is 64.5 secs total energy = -583.46036252 Ry Harris-Foulkes estimate = -583.46039082 Ry estimated scf accuracy < 0.00007030 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.3 total cpu time spent up to now is 70.7 secs total energy = -583.46037588 Ry Harris-Foulkes estimate = -583.46037833 Ry estimated scf accuracy < 0.00001121 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 3.7 total cpu time spent up to now is 76.5 secs total energy = -583.46037788 Ry Harris-Foulkes estimate = -583.46037802 Ry estimated scf accuracy < 0.00000121 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 4.7 total cpu time spent up to now is 83.4 secs total energy = -583.46037817 Ry Harris-Foulkes estimate = -583.46037820 Ry estimated scf accuracy < 0.00000037 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-10, avg # of iterations = 1.2 total cpu time spent up to now is 88.1 secs total energy = -583.46037816 Ry Harris-Foulkes estimate = -583.46037818 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 3.4 total cpu time spent up to now is 93.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10587 PWs) bands (ev): -69.7041 -69.7041 -69.7024 -69.7024 -39.4854 -39.4854 -39.4527 -39.4527 -38.3205 -38.3205 -38.2635 -38.2635 -38.2349 -38.2349 -38.2264 -38.2264 -32.3829 -32.3829 -32.3683 -32.3683 -13.6798 -13.6798 -13.6265 -13.6265 -13.3114 -13.3114 -13.2976 -13.2976 -13.2596 -13.2596 -13.2351 -13.2351 -0.5975 -0.5975 0.5672 0.5672 4.7051 4.7051 6.2284 6.2284 6.6766 6.6766 6.7020 6.7020 7.2844 7.2844 7.7716 7.7716 7.8540 7.8540 7.8672 7.8672 8.1812 8.1812 9.0537 9.0537 9.0731 9.0731 9.0833 9.0833 9.1711 9.1711 9.6434 9.6434 10.2132 10.2132 10.5572 10.5572 10.5636 10.5636 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 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 0.1939 ( 10583 PWs) bands (ev): -69.7034 -69.7034 -69.7029 -69.7029 -39.4854 -39.4854 -39.4527 -39.4527 -38.3206 -38.3206 -38.2635 -38.2635 -38.2348 -38.2348 -38.2263 -38.2263 -32.3828 -32.3828 -32.3684 -32.3684 -13.6793 -13.6793 -13.6270 -13.6270 -13.3115 -13.3115 -13.2962 -13.2962 -13.2596 -13.2596 -13.2368 -13.2368 -0.4408 -0.4408 0.3510 0.3510 5.0131 5.0131 5.8075 5.8075 6.6972 6.6972 6.7226 6.7226 7.2990 7.2990 7.7578 7.7578 7.8374 7.8374 8.0260 8.0260 8.3200 8.3200 8.6190 8.6190 9.0102 9.0102 9.0406 9.0406 9.1598 9.1598 9.4876 9.4876 9.6317 9.6317 10.8190 10.8190 10.8802 10.8802 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 0.9337 0.9337 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 ( 10613 PWs) bands (ev): -69.7057 -69.7057 -69.7034 -69.7034 -39.4823 -39.4823 -39.4559 -39.4559 -38.3152 -38.3152 -38.2692 -38.2692 -38.2342 -38.2342 -38.2273 -38.2273 -32.3809 -32.3809 -32.3691 -32.3691 -13.6798 -13.6798 -13.6370 -13.6370 -13.3169 -13.3169 -13.2982 -13.2982 -13.2645 -13.2645 -13.2373 -13.2373 -0.3424 -0.3424 0.6685 0.6685 5.0226 5.0226 6.1503 6.1503 6.2282 6.2282 6.7266 6.7266 6.8194 6.8194 7.4124 7.4124 7.5811 7.5811 8.1793 8.1793 8.2763 8.2763 8.5472 8.5472 8.8052 8.8052 8.9717 8.9717 9.3153 9.3153 9.5049 9.5049 9.8440 9.8440 10.2872 10.2872 10.6380 10.6380 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 0.9996 0.9996 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 0.1939 ( 10610 PWs) bands (ev): -69.7068 -69.7068 -69.7021 -69.7021 -39.4823 -39.4823 -39.4559 -39.4559 -38.3152 -38.3152 -38.2692 -38.2692 -38.2341 -38.2341 -38.2273 -38.2273 -32.3808 -32.3808 -32.3692 -32.3692 -13.6794 -13.6794 -13.6375 -13.6375 -13.3171 -13.3171 -13.2977 -13.2977 -13.2638 -13.2638 -13.2384 -13.2384 -0.2027 -0.2027 0.4976 0.4976 5.1732 5.1732 5.7261 5.7261 6.3653 6.3653 6.7528 6.7528 6.8948 6.8948 7.4076 7.4076 7.5623 7.5623 8.1720 8.1720 8.3222 8.3222 8.6382 8.6382 8.7862 8.7862 8.8795 8.8795 9.0071 9.0071 9.3516 9.3516 9.7892 9.7892 10.3777 10.3777 10.9888 10.9888 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 0.7745 0.7745 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 k = 0.0000 0.4000-0.0000 ( 10612 PWs) bands (ev): -69.7053 -69.7053 -69.7041 -69.7041 -39.4742 -39.4742 -39.4640 -39.4640 -38.3013 -38.3013 -38.2837 -38.2837 -38.2322 -38.2322 -38.2295 -38.2295 -32.3762 -32.3762 -32.3717 -32.3717 -13.6757 -13.6757 -13.6597 -13.6597 -13.3213 -13.3213 -13.3105 -13.3105 -13.2593 -13.2593 -13.2454 -13.2454 0.2687 0.2687 0.7167 0.7167 5.2908 5.2908 5.3980 5.3980 5.8738 5.8738 6.6873 6.6873 6.8697 6.8697 7.1690 7.1690 7.7738 7.7738 7.9898 7.9898 8.1073 8.1073 8.3010 8.3010 8.4684 8.4684 8.5856 8.5856 8.8125 8.8125 8.8468 8.8468 9.8924 9.8924 10.0626 10.0626 11.1423 11.1423 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 0.9939 0.9939 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 0.1939 ( 10624 PWs) bands (ev): -69.7066 -69.7066 -69.7038 -69.7038 -39.4742 -39.4742 -39.4641 -39.4641 -38.3013 -38.3013 -38.2837 -38.2837 -38.2322 -38.2322 -38.2296 -38.2296 -32.3762 -32.3762 -32.3718 -32.3718 -13.6757 -13.6757 -13.6600 -13.6600 -13.3216 -13.3216 -13.3109 -13.3109 -13.2584 -13.2584 -13.2454 -13.2454 0.3510 0.3510 0.6752 0.6752 4.8919 4.8919 5.0891 5.0891 6.4102 6.4102 6.7931 6.7931 6.8894 6.8894 7.1640 7.1640 7.7786 7.7786 7.9871 7.9871 8.0418 8.0418 8.3051 8.3051 8.4905 8.4905 8.5682 8.5682 9.0257 9.0257 9.4843 9.4843 9.7834 9.7834 9.9006 9.9006 10.3746 10.3746 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 0.9983 0.9983 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 ( 10636 PWs) bands (ev): -69.7074 -69.7074 -69.7040 -69.7040 -39.4799 -39.4799 -39.4585 -39.4585 -38.3114 -38.3114 -38.2747 -38.2747 -38.2331 -38.2331 -38.2271 -38.2271 -32.3792 -32.3792 -32.3696 -32.3696 -13.6799 -13.6799 -13.6456 -13.6456 -13.3222 -13.3222 -13.2985 -13.2985 -13.2700 -13.2700 -13.2399 -13.2399 -0.1138 -0.1138 0.7541 0.7541 5.3129 5.3129 5.9395 5.9395 6.2932 6.2932 6.4084 6.4084 6.7696 6.7696 7.2815 7.2815 7.4723 7.4723 8.0072 8.0072 8.1491 8.1491 8.3146 8.3146 8.7076 8.7076 8.8548 8.8548 9.4643 9.4643 9.4999 9.4999 9.5950 9.5950 9.6635 9.6635 10.2266 10.2266 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 0.0205 0.0205 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 0.1939 ( 10613 PWs) bands (ev): -69.7067 -69.7067 -69.7025 -69.7025 -39.4799 -39.4799 -39.4585 -39.4585 -38.3114 -38.3114 -38.2747 -38.2747 -38.2330 -38.2330 -38.2271 -38.2271 -32.3791 -32.3791 -32.3697 -32.3697 -13.6796 -13.6796 -13.6460 -13.6460 -13.3225 -13.3225 -13.2985 -13.2985 -13.2691 -13.2691 -13.2406 -13.2406 0.0108 0.0108 0.6181 0.6181 5.3373 5.3373 5.7159 5.7159 6.3345 6.3345 6.3872 6.3872 6.7511 6.7511 7.3335 7.3335 7.4734 7.4734 8.1468 8.1468 8.2658 8.2658 8.3576 8.3576 8.7135 8.7135 8.7941 8.7941 8.9961 8.9961 9.0266 9.0266 9.8568 9.8568 10.0552 10.0552 10.9271 10.9271 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 0.0133 0.0133 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 ( 10607 PWs) bands (ev): -69.7050 -69.7050 -69.7039 -69.7039 -39.4735 -39.4735 -39.4653 -39.4653 -38.3011 -38.3011 -38.2873 -38.2873 -38.2304 -38.2304 -38.2278 -38.2278 -32.3752 -32.3752 -32.3715 -32.3715 -13.6771 -13.6771 -13.6641 -13.6641 -13.3282 -13.3282 -13.3076 -13.3076 -13.2681 -13.2681 -13.2469 -13.2469 0.4219 0.4219 0.7971 0.7971 5.3379 5.3379 5.3805 5.3805 6.1171 6.1171 6.8188 6.8188 6.8550 6.8550 6.8975 6.8975 7.6614 7.6614 7.7058 7.7058 8.0479 8.0479 8.1130 8.1130 8.5971 8.5971 8.6685 8.6685 8.9126 8.9126 8.9252 8.9252 9.5316 9.5316 9.5639 9.5639 10.6738 10.6738 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 0.9860 0.9860 0.2703 0.2703 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 0.1939 ( 10603 PWs) bands (ev): -69.7051 -69.7051 -69.7035 -69.7035 -39.4734 -39.4734 -39.4653 -39.4653 -38.3011 -38.3011 -38.2873 -38.2873 -38.2303 -38.2303 -38.2278 -38.2278 -32.3752 -32.3752 -32.3716 -32.3716 -13.6770 -13.6770 -13.6643 -13.6643 -13.3284 -13.3284 -13.3080 -13.3080 -13.2675 -13.2675 -13.2469 -13.2469 0.4939 0.4939 0.7624 0.7624 5.0926 5.0926 5.1540 5.1540 6.3577 6.3577 6.7291 6.7291 6.7933 6.7933 7.0891 7.0891 7.6760 7.6760 7.8205 7.8205 8.0457 8.0457 8.1385 8.1385 8.5739 8.5739 8.5956 8.5956 8.8867 8.8867 9.1883 9.1883 9.6235 9.6235 9.8881 9.8881 10.4786 10.4786 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 0.9974 0.9974 0.9874 0.9874 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 ( 10578 PWs) bands (ev): -69.7032 -69.7032 -69.7032 -69.7032 -39.4713 -39.4713 -39.4682 -39.4682 -38.2992 -38.2992 -38.2942 -38.2942 -38.2270 -38.2270 -38.2258 -38.2258 -32.3731 -32.3731 -32.3717 -32.3717 -13.6786 -13.6786 -13.6737 -13.6737 -13.3311 -13.3311 -13.3158 -13.3158 -13.2699 -13.2699 -13.2551 -13.2551 0.7451 0.7451 0.8988 0.8988 5.1170 5.1170 5.1969 5.1969 6.7202 6.7202 6.7953 6.7953 6.9037 6.9037 7.1683 7.1683 7.5235 7.5235 7.6012 7.6012 7.7663 7.7663 7.8671 7.8671 8.5685 8.5685 8.8048 8.8048 8.8194 8.8194 8.9603 8.9603 9.1442 9.1442 9.2480 9.2480 10.1848 10.1848 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 0.9983 0.9983 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 0.1939 ( 10588 PWs) bands (ev): -69.7040 -69.7040 -69.7035 -69.7035 -39.4713 -39.4713 -39.4682 -39.4682 -38.2992 -38.2992 -38.2942 -38.2942 -38.2270 -38.2270 -38.2258 -38.2258 -32.3731 -32.3731 -32.3717 -32.3717 -13.6785 -13.6785 -13.6737 -13.6737 -13.3311 -13.3311 -13.3157 -13.3157 -13.2700 -13.2700 -13.2552 -13.2552 0.7841 0.7841 0.8916 0.8916 5.0472 5.0472 5.2112 5.2112 6.3442 6.3442 6.7667 6.7667 6.9765 6.9765 7.0914 7.0914 7.5566 7.5566 7.6670 7.6670 7.8391 7.8391 7.8624 7.8624 8.5702 8.5702 8.7683 8.7683 8.7953 8.7953 8.8319 8.8319 9.5461 9.5461 9.6926 9.6926 10.1002 10.1002 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 0.9980 0.9980 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 = 0.0000-0.2000 0.1939 ( 10610 PWs) bands (ev): -69.7068 -69.7068 -69.7021 -69.7021 -39.4823 -39.4823 -39.4559 -39.4559 -38.3152 -38.3152 -38.2692 -38.2692 -38.2341 -38.2341 -38.2273 -38.2273 -32.3808 -32.3808 -32.3692 -32.3692 -13.6794 -13.6794 -13.6375 -13.6375 -13.3171 -13.3171 -13.2977 -13.2977 -13.2638 -13.2638 -13.2384 -13.2384 -0.2027 -0.2027 0.4976 0.4976 5.1732 5.1732 5.7261 5.7261 6.3653 6.3653 6.7528 6.7528 6.8948 6.8948 7.4076 7.4076 7.5623 7.5623 8.1720 8.1720 8.3222 8.3222 8.6382 8.6382 8.7862 8.7862 8.8794 8.8794 9.0071 9.0071 9.3516 9.3516 9.7892 9.7892 10.3777 10.3777 10.9888 10.9888 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 0.7745 0.7745 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 k = 0.0000-0.4000 0.1939 ( 10624 PWs) bands (ev): -69.7066 -69.7066 -69.7038 -69.7038 -39.4742 -39.4742 -39.4641 -39.4641 -38.3013 -38.3013 -38.2837 -38.2837 -38.2322 -38.2322 -38.2296 -38.2296 -32.3762 -32.3762 -32.3718 -32.3718 -13.6757 -13.6757 -13.6600 -13.6600 -13.3216 -13.3216 -13.3109 -13.3109 -13.2584 -13.2584 -13.2454 -13.2454 0.3510 0.3510 0.6752 0.6752 4.8919 4.8919 5.0891 5.0891 6.4102 6.4102 6.7931 6.7931 6.8894 6.8894 7.1640 7.1640 7.7786 7.7786 7.9871 7.9871 8.0418 8.0418 8.3051 8.3051 8.4905 8.4905 8.5682 8.5682 9.0257 9.0257 9.4843 9.4843 9.7834 9.7834 9.9006 9.9006 10.3746 10.3746 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 0.9983 0.9983 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 ( 10636 PWs) bands (ev): -69.7074 -69.7074 -69.7040 -69.7040 -39.4799 -39.4799 -39.4585 -39.4585 -38.3115 -38.3115 -38.2747 -38.2747 -38.2331 -38.2331 -38.2271 -38.2271 -32.3792 -32.3792 -32.3696 -32.3696 -13.6799 -13.6799 -13.6456 -13.6456 -13.3222 -13.3222 -13.2985 -13.2985 -13.2700 -13.2700 -13.2399 -13.2399 -0.1138 -0.1138 0.7541 0.7541 5.3130 5.3130 5.9395 5.9395 6.2932 6.2932 6.4084 6.4084 6.7696 6.7696 7.2815 7.2815 7.4723 7.4723 8.0072 8.0072 8.1491 8.1491 8.3146 8.3146 8.7076 8.7076 8.8548 8.8548 9.4643 9.4643 9.4999 9.4999 9.5950 9.5950 9.6635 9.6635 10.2266 10.2266 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 0.0204 0.0204 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 0.1939 ( 10613 PWs) bands (ev): -69.7067 -69.7067 -69.7025 -69.7025 -39.4799 -39.4799 -39.4585 -39.4585 -38.3114 -38.3114 -38.2746 -38.2746 -38.2330 -38.2330 -38.2271 -38.2271 -32.3791 -32.3791 -32.3697 -32.3697 -13.6796 -13.6796 -13.6460 -13.6460 -13.3225 -13.3225 -13.2985 -13.2985 -13.2691 -13.2691 -13.2406 -13.2406 0.0108 0.0108 0.6181 0.6181 5.3373 5.3373 5.7159 5.7159 6.3345 6.3345 6.3872 6.3872 6.7511 6.7511 7.3335 7.3335 7.4734 7.4734 8.1468 8.1468 8.2658 8.2658 8.3576 8.3576 8.7135 8.7135 8.7941 8.7941 8.9961 8.9961 9.0266 9.0266 9.8567 9.8567 10.0552 10.0552 10.9271 10.9271 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 0.0133 0.0133 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 0.1939 ( 10613 PWs) bands (ev): -69.7067 -69.7067 -69.7025 -69.7025 -39.4799 -39.4799 -39.4585 -39.4585 -38.3114 -38.3114 -38.2746 -38.2746 -38.2330 -38.2330 -38.2271 -38.2271 -32.3791 -32.3791 -32.3697 -32.3697 -13.6796 -13.6796 -13.6460 -13.6460 -13.3225 -13.3225 -13.2985 -13.2985 -13.2691 -13.2691 -13.2406 -13.2406 0.0108 0.0108 0.6181 0.6181 5.3373 5.3373 5.7159 5.7159 6.3345 6.3345 6.3872 6.3872 6.7511 6.7511 7.3335 7.3335 7.4734 7.4734 8.1468 8.1468 8.2657 8.2657 8.3576 8.3576 8.7135 8.7135 8.7940 8.7940 8.9961 8.9961 9.0266 9.0266 9.8567 9.8567 10.0552 10.0552 10.9271 10.9271 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 0.0133 0.0133 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 = 0.4000-0.2000-0.0000 ( 10607 PWs) bands (ev): -69.7050 -69.7050 -69.7039 -69.7039 -39.4735 -39.4735 -39.4653 -39.4653 -38.3011 -38.3011 -38.2873 -38.2873 -38.2303 -38.2303 -38.2279 -38.2279 -32.3752 -32.3752 -32.3715 -32.3715 -13.6771 -13.6771 -13.6641 -13.6641 -13.3282 -13.3282 -13.3076 -13.3076 -13.2681 -13.2681 -13.2469 -13.2469 0.4219 0.4219 0.7971 0.7971 5.3379 5.3379 5.3805 5.3805 6.1171 6.1171 6.8188 6.8188 6.8550 6.8550 6.8975 6.8975 7.6614 7.6614 7.7058 7.7058 8.0478 8.0478 8.1130 8.1130 8.5971 8.5971 8.6685 8.6685 8.9126 8.9126 8.9252 8.9252 9.5316 9.5316 9.5639 9.5639 10.6738 10.6738 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 0.9860 0.9860 0.2702 0.2702 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 0.1939 ( 10603 PWs) bands (ev): -69.7051 -69.7051 -69.7035 -69.7035 -39.4734 -39.4734 -39.4653 -39.4653 -38.3011 -38.3011 -38.2873 -38.2873 -38.2303 -38.2303 -38.2278 -38.2278 -32.3752 -32.3752 -32.3716 -32.3716 -13.6770 -13.6770 -13.6643 -13.6643 -13.3284 -13.3284 -13.3080 -13.3080 -13.2675 -13.2675 -13.2469 -13.2469 0.4939 0.4939 0.7624 0.7624 5.0926 5.0926 5.1540 5.1540 6.3577 6.3577 6.7291 6.7291 6.7933 6.7933 7.0891 7.0891 7.6760 7.6760 7.8205 7.8205 8.0457 8.0457 8.1385 8.1385 8.5739 8.5739 8.5956 8.5956 8.8867 8.8867 9.1883 9.1883 9.6235 9.6235 9.8881 9.8881 10.4785 10.4786 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 0.9974 0.9974 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000 0.1939 ( 10603 PWs) bands (ev): -69.7051 -69.7051 -69.7035 -69.7035 -39.4735 -39.4735 -39.4653 -39.4653 -38.3011 -38.3011 -38.2873 -38.2873 -38.2303 -38.2303 -38.2279 -38.2279 -32.3752 -32.3752 -32.3716 -32.3716 -13.6770 -13.6770 -13.6643 -13.6643 -13.3284 -13.3284 -13.3080 -13.3080 -13.2675 -13.2675 -13.2469 -13.2469 0.4939 0.4939 0.7624 0.7624 5.0926 5.0926 5.1540 5.1540 6.3577 6.3577 6.7291 6.7291 6.7933 6.7933 7.0891 7.0891 7.6760 7.6760 7.8205 7.8205 8.0457 8.0457 8.1386 8.1386 8.5739 8.5739 8.5956 8.5956 8.8866 8.8866 9.1883 9.1883 9.6236 9.6236 9.8881 9.8881 10.4785 10.4786 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 0.9974 0.9974 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.1939 ( 10603 PWs) bands (ev): -69.7051 -69.7051 -69.7035 -69.7035 -39.4735 -39.4735 -39.4653 -39.4653 -38.3011 -38.3011 -38.2873 -38.2873 -38.2303 -38.2303 -38.2279 -38.2279 -32.3752 -32.3752 -32.3716 -32.3716 -13.6770 -13.6770 -13.6643 -13.6643 -13.3284 -13.3284 -13.3080 -13.3080 -13.2675 -13.2675 -13.2469 -13.2469 0.4939 0.4939 0.7624 0.7624 5.0926 5.0926 5.1540 5.1540 6.3577 6.3577 6.7291 6.7291 6.7933 6.7933 7.0891 7.0891 7.6760 7.6760 7.8205 7.8205 8.0457 8.0457 8.1386 8.1386 8.5739 8.5739 8.5956 8.5956 8.8866 8.8866 9.1883 9.1883 9.6236 9.6236 9.8881 9.8881 10.4785 10.4785 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 0.9974 0.9974 0.9874 0.9874 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 ( 10578 PWs) bands (ev): -69.7032 -69.7032 -69.7032 -69.7032 -39.4713 -39.4713 -39.4682 -39.4682 -38.2993 -38.2993 -38.2941 -38.2941 -38.2270 -38.2270 -38.2259 -38.2259 -32.3731 -32.3731 -32.3717 -32.3717 -13.6786 -13.6786 -13.6737 -13.6737 -13.3311 -13.3311 -13.3158 -13.3158 -13.2699 -13.2699 -13.2551 -13.2551 0.7451 0.7451 0.8988 0.8988 5.1170 5.1170 5.1969 5.1969 6.7202 6.7202 6.7953 6.7953 6.9037 6.9037 7.1683 7.1683 7.5235 7.5235 7.6012 7.6012 7.7664 7.7664 7.8671 7.8671 8.5684 8.5684 8.8048 8.8048 8.8194 8.8194 8.9603 8.9603 9.1442 9.1442 9.2480 9.2480 10.1848 10.1848 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 0.9983 0.9983 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 0.1939 ( 10588 PWs) bands (ev): -69.7040 -69.7040 -69.7035 -69.7035 -39.4713 -39.4713 -39.4682 -39.4682 -38.2993 -38.2993 -38.2942 -38.2942 -38.2270 -38.2270 -38.2259 -38.2259 -32.3731 -32.3731 -32.3717 -32.3717 -13.6785 -13.6785 -13.6737 -13.6737 -13.3311 -13.3311 -13.3157 -13.3157 -13.2700 -13.2700 -13.2552 -13.2552 0.7841 0.7841 0.8916 0.8916 5.0472 5.0472 5.2111 5.2111 6.3442 6.3442 6.7667 6.7667 6.9765 6.9765 7.0914 7.0914 7.5566 7.5566 7.6670 7.6670 7.8391 7.8391 7.8624 7.8624 8.5702 8.5702 8.7683 8.7683 8.7953 8.7953 8.8319 8.8319 9.5461 9.5461 9.6926 9.6926 10.1002 10.1002 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 0.9980 0.9980 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 =-0.4000 0.4000 0.1939 ( 10588 PWs) bands (ev): -69.7040 -69.7040 -69.7035 -69.7035 -39.4713 -39.4713 -39.4682 -39.4682 -38.2993 -38.2993 -38.2942 -38.2942 -38.2270 -38.2270 -38.2259 -38.2259 -32.3731 -32.3731 -32.3717 -32.3717 -13.6785 -13.6785 -13.6737 -13.6737 -13.3311 -13.3311 -13.3157 -13.3157 -13.2700 -13.2700 -13.2552 -13.2552 0.7841 0.7841 0.8916 0.8916 5.0472 5.0472 5.2111 5.2111 6.3442 6.3442 6.7667 6.7667 6.9765 6.9765 7.0914 7.0914 7.5566 7.5566 7.6670 7.6670 7.8391 7.8391 7.8623 7.8623 8.5702 8.5702 8.7683 8.7683 8.7953 8.7953 8.8319 8.8319 9.5461 9.5461 9.6925 9.6925 10.1002 10.1002 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 0.9980 0.9980 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6549 ev ! total energy = -583.46037817 Ry Harris-Foulkes estimate = -583.46037817 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -413.84000132 Ry hartree contribution = 221.33595534 Ry xc contribution = -82.71849560 Ry ewald contribution = -308.23749502 Ry smearing contrib. (-TS) = -0.00034156 Ry convergence has been achieved in 13 iterations Writing output data file CaMnGe.save init_run : 2.30s CPU 2.47s WALL ( 1 calls) electrons : 88.17s CPU 89.90s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.10s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 77.06s CPU 78.46s WALL ( 13 calls) sum_band : 10.12s CPU 10.24s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.05s WALL ( 14 calls) newd : 0.91s CPU 0.93s WALL ( 14 calls) mix_rho : 0.05s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.34s WALL ( 648 calls) cegterg : 72.82s CPU 73.51s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.78s WALL ( 312 calls) addusdens : 0.47s CPU 0.50s WALL ( 13 calls) Called by *egterg: h_psi : 45.73s CPU 46.21s WALL ( 1716 calls) s_psi : 2.21s CPU 2.22s WALL ( 1716 calls) g_psi : 0.15s CPU 0.14s WALL ( 1380 calls) cdiaghg : 15.88s CPU 15.78s WALL ( 1692 calls) cegterg:over : 3.48s CPU 3.40s WALL ( 1380 calls) cegterg:upda : 3.36s CPU 3.63s WALL ( 1380 calls) cegterg:last : 0.88s CPU 0.92s WALL ( 312 calls) cdiaghg:chol : 0.92s CPU 0.93s WALL ( 1692 calls) cdiaghg:inve : 0.53s CPU 0.61s WALL ( 1692 calls) cdiaghg:para : 0.91s CPU 1.06s WALL ( 3384 calls) Called by h_psi: h_psi:vloc : 39.39s CPU 40.00s WALL ( 1716 calls) h_psi:vnl : 6.11s CPU 5.99s WALL ( 1716 calls) add_vuspsi : 2.86s CPU 3.04s WALL ( 1716 calls) General routines calbec : 4.22s CPU 3.97s WALL ( 2028 calls) fft : 0.07s CPU 0.08s WALL ( 262 calls) fftw : 44.22s CPU 44.89s WALL ( 284816 calls) Parallel routines fft_scatter : 15.28s CPU 15.44s WALL ( 285078 calls) PWSCF : 1m34.41s CPU 1m38.46s WALL This run was terminated on: 16:40:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=