Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:25:27 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 56 56 15 3242 3242 451 Max 57 57 17 3249 3249 455 Sum 4075 4075 1111 233635 233635 32607 bravais-lattice index = 14 lattice parameter (alat) = 12.3815 a.u. unit-cell volume = 2417.4310 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 130.00 number of Kohn-Sham states= 156 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)= 12.381485 celldm(2)= 1.046093 celldm(3)= 1.217491 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 1.046093 0.000000 ) a(3) = ( 0.000000 0.000000 1.217491 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.955938 -0.000000 ) b(3) = ( 0.000000 0.000000 0.821361 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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. # 4 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6087454 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.6087454 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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 [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2737871), wk = 0.0555556 k( 3) = ( 0.0000000 0.3186460 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3186460 0.2737871), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2737871), wk = 0.1111111 k( 7) = ( 0.2500000 0.3186460 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3186460 0.2737871), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2737871), wk = 0.0555556 k( 11) = ( -0.5000000 0.3186460 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3186460 0.2737871), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 233635 G-vectors FFT dimensions: ( 72, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.96 Mb ( 822, 156) NL pseudopotentials 2.16 Mb ( 411, 344) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3249) G-vector shells 0.01 Mb ( 1614) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.83 Mb ( 822, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 1.64 Mb ( 344, 2, 156) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 129.99604, renormalised to 130.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 3.2 total cpu time spent up to now is 50.2 secs total energy = -1090.45118277 Ry Harris-Foulkes estimate = -1090.75095215 Ry estimated scf accuracy < 0.58327979 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 3.6 total cpu time spent up to now is 74.1 secs total energy = -1088.98147407 Ry Harris-Foulkes estimate = -1091.76384279 Ry estimated scf accuracy < 28.16480221 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 3.1 total cpu time spent up to now is 96.1 secs total energy = -1090.57111537 Ry Harris-Foulkes estimate = -1090.72745441 Ry estimated scf accuracy < 1.17162854 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 1.8 total cpu time spent up to now is 110.6 secs total energy = -1090.61501627 Ry Harris-Foulkes estimate = -1090.63819215 Ry estimated scf accuracy < 0.18236939 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.4 total cpu time spent up to now is 125.2 secs total energy = -1090.61397120 Ry Harris-Foulkes estimate = -1090.63025340 Ry estimated scf accuracy < 0.15436414 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 139.9 secs total energy = -1090.61982681 Ry Harris-Foulkes estimate = -1090.62413776 Ry estimated scf accuracy < 0.04371863 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-05, avg # of iterations = 1.1 total cpu time spent up to now is 155.3 secs total energy = -1090.62003421 Ry Harris-Foulkes estimate = -1090.62141413 Ry estimated scf accuracy < 0.01568282 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.4 total cpu time spent up to now is 169.8 secs total energy = -1090.62007012 Ry Harris-Foulkes estimate = -1090.62069355 Ry estimated scf accuracy < 0.00575890 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-06, avg # of iterations = 2.2 total cpu time spent up to now is 186.0 secs total energy = -1090.62025608 Ry Harris-Foulkes estimate = -1090.62039945 Ry estimated scf accuracy < 0.00062836 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-07, avg # of iterations = 3.6 total cpu time spent up to now is 206.6 secs total energy = -1090.62035090 Ry Harris-Foulkes estimate = -1090.62038284 Ry estimated scf accuracy < 0.00010851 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-08, avg # of iterations = 1.8 total cpu time spent up to now is 222.8 secs total energy = -1090.62036471 Ry Harris-Foulkes estimate = -1090.62037408 Ry estimated scf accuracy < 0.00003503 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 1.2 total cpu time spent up to now is 238.3 secs total energy = -1090.62036946 Ry Harris-Foulkes estimate = -1090.62037014 Ry estimated scf accuracy < 0.00000436 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-09, avg # of iterations = 2.7 total cpu time spent up to now is 256.0 secs total energy = -1090.62036988 Ry Harris-Foulkes estimate = -1090.62036995 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 278.6 secs total energy = -1090.62036993 Ry Harris-Foulkes estimate = -1090.62036995 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 294.8 secs total energy = -1090.62036994 Ry Harris-Foulkes estimate = -1090.62036994 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-12, avg # of iterations = 2.0 total cpu time spent up to now is 313.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29249 PWs) bands (ev): -71.5611 -71.5611 -71.5579 -71.5579 -41.3516 -41.3516 -41.3515 -41.3515 -40.1610 -40.1610 -40.1609 -40.1609 -40.1417 -40.1417 -40.1416 -40.1416 -8.4222 -8.4222 -8.0134 -8.0134 -6.9898 -6.9898 -6.9757 -6.9757 -6.9114 -6.9114 -6.8048 -6.8048 -6.7307 -6.7307 -6.7084 -6.7084 -2.4125 -2.4125 -1.9542 -1.9542 0.5665 0.5665 1.0671 1.0671 1.1246 1.1246 1.3183 1.3183 1.5601 1.5601 1.5982 1.5982 1.7464 1.7464 1.9995 1.9995 2.4124 2.4124 2.5815 2.5815 2.7324 2.7324 2.7744 2.7744 2.7861 2.7861 2.9139 2.9139 2.9993 2.9993 3.0253 3.0253 3.0815 3.0815 3.1238 3.1238 3.2498 3.2498 3.3448 3.3448 3.5256 3.5256 3.6125 3.6125 4.1828 4.1828 4.2359 4.2359 4.2917 4.2917 4.3122 4.3122 4.3665 4.3665 4.4225 4.4225 4.4754 4.4754 4.5209 4.5209 4.5800 4.5800 4.6456 4.6456 4.7163 4.7163 4.7885 4.7885 4.9610 4.9610 5.2554 5.2554 5.3007 5.3007 5.3198 5.3198 5.6813 5.6813 5.6942 5.6942 5.8572 5.8572 5.9623 5.9623 6.3823 6.3823 6.5488 6.5488 6.6030 6.6030 6.7470 6.7470 6.8851 6.8851 6.9849 6.9849 7.1455 7.1455 7.1649 7.1649 7.2306 7.2306 7.2739 7.2739 7.3467 7.3467 8.2862 8.2862 9.3372 9.3372 9.5064 9.5064 9.6935 9.6935 9.7931 9.7931 9.9543 9.9543 10.2405 10.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2738 ( 29221 PWs) bands (ev): -71.5592 -71.5592 -71.5590 -71.5590 -41.3515 -41.3515 -41.3515 -41.3515 -40.1609 -40.1609 -40.1609 -40.1609 -40.1417 -40.1417 -40.1417 -40.1417 -8.3303 -8.3302 -8.1266 -8.1266 -6.9663 -6.9637 -6.9241 -6.9224 -6.8413 -6.8370 -6.8310 -6.8296 -6.8112 -6.8041 -6.7626 -6.7572 -2.2752 -2.2751 -2.0469 -2.0460 0.6456 0.6522 0.8601 0.8758 1.1784 1.1831 1.3573 1.3680 1.5978 1.6065 1.6258 1.6382 2.0508 2.0768 2.1526 2.1641 2.4680 2.4858 2.5253 2.5288 2.6578 2.6859 2.6952 2.7266 2.7506 2.7656 2.8676 2.8931 2.9670 2.9690 2.9858 3.0175 3.0972 3.1019 3.1418 3.1482 3.1675 3.1721 3.2526 3.2710 3.2868 3.3142 3.3632 3.4132 4.1678 4.1852 4.2367 4.2662 4.2858 4.3177 4.3216 4.3412 4.3807 4.3890 4.4086 4.4312 4.4891 4.5075 4.5317 4.5526 4.5881 4.6761 4.7247 4.7670 4.8042 4.8557 4.8865 4.9182 4.9451 4.9626 5.0785 5.0835 5.3676 5.3959 5.4180 5.4416 5.4595 5.4668 5.4806 5.4860 5.6470 5.6549 5.6651 5.6715 6.4321 6.4485 6.5561 6.5754 6.6388 6.6850 6.7331 6.7602 6.7843 6.7975 6.8351 6.8516 6.8593 6.8892 7.0395 7.0553 7.0589 7.0655 7.1724 7.1893 8.1680 8.1935 8.5020 8.5413 9.5892 9.5949 9.7048 9.7372 9.8034 9.8061 9.9190 9.9234 10.0206 10.0573 10.0752 10.0909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9919 0.9542 0.8874 0.3322 0.1287 0.0776 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3186-0.0000 ( 29189 PWs) bands (ev): -71.5592 -71.5592 -71.5579 -71.5579 -41.3515 -41.3515 -41.3515 -41.3515 -40.1609 -40.1609 -40.1609 -40.1609 -40.1417 -40.1417 -40.1416 -40.1416 -8.2896 -8.2893 -8.0656 -8.0651 -7.1263 -7.1246 -6.9777 -6.9777 -6.9250 -6.9221 -6.7980 -6.7921 -6.7477 -6.7472 -6.7163 -6.7161 -2.2384 -2.2352 -1.9978 -1.9975 0.8161 0.8223 1.0318 1.0373 1.1088 1.1364 1.2127 1.2371 1.4080 1.4401 1.5621 1.5756 1.8491 1.9087 2.2119 2.2506 2.2737 2.3047 2.4174 2.4224 2.6757 2.6817 2.7369 2.7428 2.8477 2.8519 2.9135 2.9355 3.0017 3.0027 3.0311 3.0313 3.0703 3.0891 3.1331 3.1608 3.2604 3.2986 3.3429 3.3943 3.5805 3.5896 3.6158 3.6190 4.1761 4.1796 4.2201 4.2439 4.2712 4.2865 4.3217 4.3294 4.3543 4.3853 4.3942 4.4001 4.4394 4.4605 4.5251 4.5393 4.5739 4.6058 4.6408 4.6530 4.7541 4.7974 4.8180 4.8344 4.9770 4.9987 5.0857 5.1359 5.1992 5.2091 5.2724 5.2917 5.5834 5.5919 5.6954 5.6954 5.8289 5.8335 5.9372 5.9413 6.2973 6.3064 6.5380 6.5568 6.6401 6.6623 6.6673 6.6769 6.7552 6.7631 6.9042 6.9082 6.9611 6.9674 7.0914 7.0960 7.1534 7.1540 7.2767 7.2778 8.3017 8.3202 8.5677 8.5891 9.0103 9.0558 9.5682 9.6152 9.6442 9.6687 9.7035 9.7048 9.8863 9.9170 10.1021 10.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9900 0.0031 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3186 0.2738 ( 29231 PWs) bands (ev): -71.5598 -71.5598 -71.5587 -71.5587 -41.3515 -41.3515 -41.3515 -41.3515 -40.1609 -40.1609 -40.1609 -40.1609 -40.1417 -40.1417 -40.1417 -40.1417 -8.2247 -8.2245 -8.1086 -8.1085 -7.1354 -7.1342 -7.0577 -7.0565 -6.8803 -6.8740 -6.7904 -6.7853 -6.7501 -6.7453 -6.7316 -6.7268 -2.1476 -2.1449 -2.0279 -2.0265 0.8929 0.8951 1.0016 1.0103 1.2289 1.2499 1.3390 1.3497 1.4701 1.4840 1.6057 1.6441 1.8864 1.9069 2.1516 2.1899 2.2027 2.2185 2.4784 2.5005 2.5798 2.6013 2.6687 2.7006 2.8328 2.8394 2.8939 2.9144 2.9301 2.9485 3.0041 3.0090 3.0365 3.0526 3.0982 3.1165 3.1763 3.2035 3.2453 3.2548 3.4811 3.4966 3.5410 3.5553 4.1467 4.1915 4.1982 4.2386 4.2884 4.3037 4.3062 4.3225 4.3627 4.3793 4.3835 4.4126 4.4479 4.4714 4.5281 4.5744 4.5973 4.6419 4.7696 4.7984 4.8322 4.9072 4.9277 4.9585 4.9804 5.0055 5.0330 5.0634 5.1568 5.1795 5.4126 5.4383 5.4773 5.4999 5.5172 5.5277 5.6364 5.6657 5.7251 5.7346 6.4210 6.4348 6.5643 6.5790 6.6366 6.6454 6.6595 6.6764 6.7506 6.7568 6.8736 6.8781 6.9227 6.9363 6.9709 6.9871 7.0418 7.0489 7.1719 7.1757 8.4491 8.4844 8.5735 8.6096 9.1704 9.1938 9.4350 9.4481 9.9679 9.9822 10.1017 10.1254 10.3220 10.3352 10.4426 10.4676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9937 0.0286 0.0206 0.0008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 29217 PWs) bands (ev): -71.5595 -71.5595 -71.5584 -71.5584 -41.3515 -41.3515 -41.3515 -41.3515 -40.1609 -40.1609 -40.1609 -40.1609 -40.1417 -40.1417 -40.1417 -40.1417 -8.3358 -8.3358 -8.0249 -8.0249 -7.0251 -7.0251 -6.9473 -6.9473 -6.8953 -6.8953 -6.8429 -6.8429 -6.8025 -6.8025 -6.7484 -6.7484 -2.3418 -2.3418 -1.9853 -1.9853 0.7001 0.7001 1.0736 1.0736 1.1406 1.1406 1.1585 1.1585 1.3397 1.3397 1.5342 1.5342 2.0154 2.0154 2.1342 2.1342 2.3016 2.3016 2.5251 2.5251 2.6862 2.6862 2.7243 2.7243 2.7987 2.7987 2.9170 2.9170 3.0156 3.0156 3.0453 3.0453 3.1202 3.1202 3.1849 3.1849 3.3776 3.3776 3.4332 3.4332 3.5639 3.5639 3.6103 3.6103 4.2070 4.2070 4.2690 4.2690 4.2946 4.2946 4.3578 4.3578 4.3702 4.3702 4.4232 4.4232 4.5144 4.5144 4.5273 4.5273 4.6189 4.6189 4.6847 4.6847 4.7398 4.7398 4.8184 4.8184 5.0424 5.0424 5.1380 5.1380 5.2932 5.2932 5.4361 5.4361 5.4752 5.4752 5.6852 5.6852 5.8489 5.8489 5.9266 5.9266 6.4151 6.4151 6.4392 6.4392 6.7184 6.7184 6.7731 6.7731 6.8152 6.8152 6.8633 6.8633 6.9677 6.9677 7.1247 7.1247 7.1695 7.1695 7.1938 7.1938 8.0763 8.0763 8.1130 8.1130 8.9605 8.9605 9.4929 9.4929 9.5054 9.5054 9.8433 9.8433 10.0842 10.0842 10.1740 10.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9794 0.9794 0.6831 0.6831 0.0591 0.0591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2738 ( 29215 PWs) bands (ev): -71.5594 -71.5594 -71.5584 -71.5584 -41.3515 -41.3515 -41.3515 -41.3515 -40.1609 -40.1609 -40.1609 -40.1609 -40.1417 -40.1417 -40.1417 -40.1417 -8.2576 -8.2574 -8.0993 -8.0992 -7.0315 -7.0283 -6.9256 -6.9230 -6.9174 -6.9166 -6.8369 -6.8353 -6.8173 -6.8160 -6.7682 -6.7662 -2.2293 -2.2287 -2.0516 -2.0503 0.7663 0.7779 0.9077 0.9229 1.2457 1.2547 1.3250 1.3341 1.4675 1.4839 1.5996 1.6093 1.9948 1.9965 2.0832 2.0933 2.3831 2.4201 2.4675 2.4733 2.5643 2.5960 2.6141 2.6300 2.8283 2.8499 2.8789 2.9042 2.9524 2.9692 2.9786 2.9878 3.1579 3.1586 3.1880 3.2039 3.2457 3.2555 3.3002 3.3028 3.4978 3.5230 3.5622 3.5649 4.1819 4.2467 4.2579 4.2656 4.3001 4.3264 4.3316 4.3572 4.3776 4.3890 4.4435 4.4436 4.4890 4.5314 4.5342 4.5910 4.6638 4.6758 4.7404 4.7966 4.8704 4.8763 4.9379 4.9591 4.9784 4.9814 5.0748 5.0960 5.2616 5.2714 5.3752 5.4073 5.4428 5.4658 5.4993 5.5032 5.6253 5.6307 5.6569 5.6586 6.4496 6.4529 6.4792 6.4870 6.6640 6.6672 6.6839 6.6850 6.7950 6.8306 6.8407 6.8462 6.9461 6.9530 6.9533 6.9699 7.0115 7.0215 7.0708 7.0812 8.3280 8.3429 8.4179 8.4356 9.4323 9.4456 9.6199 9.6586 9.8412 9.8741 9.9176 9.9184 10.1225 10.1351 10.3485 10.3555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9046 0.4094 0.2482 0.1801 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3186-0.0000 ( 29226 PWs) bands (ev): -71.5594 -71.5594 -71.5589 -71.5589 -41.3515 -41.3515 -41.3515 -41.3515 -40.1609 -40.1609 -40.1609 -40.1609 -40.1417 -40.1417 -40.1417 -40.1417 -8.2146 -8.2145 -8.0398 -8.0394 -7.1401 -7.1383 -6.9989 -6.9976 -6.9377 -6.9377 -6.8379 -6.8342 -6.7908 -6.7908 -6.7526 -6.7524 -2.1825 -2.1803 -1.9951 -1.9943 0.8386 0.8420 0.9363 0.9403 1.1233 1.1323 1.2018 1.2101 1.3210 1.3296 1.4758 1.5089 2.1294 2.1581 2.2898 2.2948 2.3749 2.3821 2.4265 2.4942 2.5289 2.5712 2.6211 2.6578 2.8961 2.9018 2.9492 2.9835 3.0070 3.0075 3.0242 3.0446 3.0867 3.1024 3.1690 3.1737 3.3604 3.3811 3.4643 3.4834 3.5893 3.6010 3.6105 3.6130 4.1741 4.1934 4.2431 4.2640 4.3082 4.3099 4.3295 4.3334 4.3701 4.3858 4.4140 4.4217 4.4624 4.4801 4.5660 4.5863 4.5942 4.6205 4.6944 4.7308 4.7550 4.7554 4.8875 4.8951 4.9830 5.0080 5.0313 5.0697 5.3395 5.3476 5.3779 5.3951 5.4318 5.4483 5.5316 5.5328 5.8181 5.8191 5.8698 5.8717 6.3540 6.3566 6.4116 6.4181 6.6825 6.6887 6.7332 6.7391 6.7829 6.7894 6.8704 6.8704 6.9224 6.9270 6.9874 6.9902 7.0632 7.0653 7.1889 7.1891 8.2524 8.2595 8.4330 8.4804 9.1707 9.1783 9.4197 9.4248 9.4917 9.4965 9.6936 9.7043 9.7536 9.7850 9.9950 9.9954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9983 0.9584 0.9345 0.0360 0.0357 0.0008 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3186 0.2738 ( 29194 PWs) bands (ev): -71.5587 -71.5587 -71.5585 -71.5585 -41.3515 -41.3515 -41.3515 -41.3515 -40.1609 -40.1609 -40.1609 -40.1609 -40.1417 -40.1417 -40.1417 -40.1417 -8.1604 -8.1603 -8.0700 -8.0698 -7.1105 -7.1093 -7.0321 -7.0308 -6.9623 -6.9581 -6.8697 -6.8657 -6.7804 -6.7774 -6.7637 -6.7607 -2.0993 -2.0970 -2.0059 -2.0039 0.9016 0.9107 1.0209 1.0375 1.1952 1.2091 1.3054 1.3342 1.4645 1.4740 1.5566 1.5638 1.9522 1.9985 2.0982 2.1113 2.2696 2.2882 2.4488 2.4558 2.5356 2.5553 2.5966 2.6259 2.8538 2.8703 2.9120 2.9242 2.9537 2.9588 3.0061 3.0133 3.0961 3.1089 3.1462 3.1573 3.2689 3.2785 3.3322 3.3522 3.5804 3.5892 3.6103 3.6235 4.1637 4.1806 4.2214 4.2597 4.2847 4.3039 4.3310 4.3463 4.3702 4.3728 4.4242 4.4381 4.4745 4.5043 4.5435 4.5715 4.6326 4.6372 4.7784 4.8161 4.8474 4.8755 4.9086 4.9311 4.9975 5.0295 5.0563 5.1065 5.2473 5.2555 5.3365 5.3721 5.4674 5.4825 5.5015 5.5178 5.5768 5.6005 5.6727 5.6860 6.4439 6.4541 6.4935 6.5027 6.6178 6.6213 6.6464 6.6606 6.8088 6.8258 6.8668 6.8828 6.9097 6.9226 6.9832 6.9971 7.0117 7.0230 7.0654 7.0851 8.2586 8.2779 8.5177 8.5512 9.2436 9.2566 9.4592 9.4713 9.6818 9.6958 9.7859 9.8199 10.1966 10.2061 10.4624 10.4852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7743 0.4968 0.0463 0.0147 0.0021 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 29212 PWs) bands (ev): -71.5588 -71.5588 -71.5588 -71.5588 -41.3515 -41.3515 -41.3515 -41.3515 -40.1609 -40.1609 -40.1609 -40.1609 -40.1417 -40.1417 -40.1417 -40.1417 -8.1437 -8.1437 -8.1437 -8.1437 -7.0025 -7.0025 -7.0025 -7.0025 -6.8518 -6.8518 -6.8518 -6.8518 -6.8448 -6.8448 -6.8448 -6.8448 -2.1518 -2.1518 -2.1518 -2.1518 0.9098 0.9098 0.9098 0.9098 1.0604 1.0604 1.0604 1.0604 1.5568 1.5568 1.5568 1.5568 2.1216 2.1216 2.1216 2.1216 2.3222 2.3222 2.3222 2.3222 2.6028 2.6028 2.6028 2.6028 2.8767 2.8767 2.8767 2.8767 3.0955 3.0955 3.0955 3.0955 3.1775 3.1775 3.1775 3.1775 3.5003 3.5003 3.5003 3.5003 3.6051 3.6051 3.6051 3.6051 4.2151 4.2151 4.2151 4.2151 4.3211 4.3211 4.3211 4.3211 4.4508 4.4508 4.4508 4.4508 4.5232 4.5232 4.5232 4.5232 4.6263 4.6263 4.6263 4.6263 4.8729 4.8729 4.8729 4.8729 5.1083 5.1083 5.1083 5.1083 5.3492 5.3492 5.3492 5.3492 5.6064 5.6064 5.6064 5.6064 5.8632 5.8632 5.8632 5.8632 6.3567 6.3567 6.3567 6.3567 6.6476 6.6476 6.6476 6.6476 6.9387 6.9387 6.9387 6.9387 7.0673 7.0673 7.0673 7.0673 7.1399 7.1399 7.1399 7.1399 8.0847 8.0847 8.0847 8.0847 9.1318 9.1318 9.1318 9.1318 9.7345 9.7345 9.7345 9.7345 10.0262 10.0262 10.0262 10.0262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2738 ( 29172 PWs) bands (ev): -71.5582 -71.5582 -71.5582 -71.5582 -41.3515 -41.3515 -41.3515 -41.3515 -40.1609 -40.1609 -40.1609 -40.1609 -40.1417 -40.1417 -40.1417 -40.1417 -8.1227 -8.1227 -8.1226 -8.1226 -7.0740 -7.0740 -7.0736 -7.0736 -6.8645 -6.8645 -6.8603 -6.8603 -6.7995 -6.7995 -6.7942 -6.7942 -2.1251 -2.1251 -2.1242 -2.1242 0.9133 0.9133 0.9173 0.9173 1.2414 1.2414 1.2775 1.2775 1.6329 1.6329 1.6654 1.6654 1.8913 1.8913 1.9257 1.9257 2.3481 2.3481 2.3990 2.3990 2.4585 2.4585 2.5212 2.5212 2.9160 2.9160 2.9450 2.9450 3.0287 3.0287 3.0501 3.0501 3.1626 3.1626 3.1940 3.1940 3.2838 3.2838 3.2990 3.2990 3.6587 3.6587 3.7038 3.7038 4.1789 4.1789 4.2357 4.2357 4.3411 4.3411 4.3690 4.3690 4.3962 4.3962 4.4490 4.4490 4.5123 4.5123 4.5340 4.5340 4.7347 4.7347 4.8008 4.8008 4.9140 4.9140 4.9491 4.9491 5.0572 5.0572 5.1150 5.1150 5.3371 5.3371 5.3516 5.3516 5.4559 5.4559 5.4907 5.4907 5.5932 5.5932 5.6073 5.6073 6.3859 6.3859 6.3991 6.3991 6.6282 6.6282 6.6404 6.6404 6.7864 6.7864 6.8159 6.8159 6.9418 6.9418 6.9719 6.9719 7.1140 7.1140 7.1186 7.1186 8.4129 8.4129 8.4379 8.4379 9.2384 9.2384 9.2723 9.2723 9.9469 9.9469 9.9670 9.9670 10.4611 10.4611 10.4866 10.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9471 0.9471 0.6716 0.6716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3186 0.0000 ( 29208 PWs) bands (ev): -71.5588 -71.5588 -71.5588 -71.5588 -41.3515 -41.3515 -41.3515 -41.3515 -40.1609 -40.1609 -40.1609 -40.1609 -40.1417 -40.1417 -40.1417 -40.1417 -8.0714 -8.0714 -8.0713 -8.0713 -7.1295 -7.1295 -7.1286 -7.1286 -6.8463 -6.8463 -6.8451 -6.8451 -6.8414 -6.8414 -6.8413 -6.8413 -2.0639 -2.0639 -2.0624 -2.0624 0.8075 0.8075 0.8107 0.8107 1.0826 1.0826 1.0871 1.0871 1.5877 1.5877 1.6166 1.6166 2.1943 2.1943 2.2236 2.2236 2.3794 2.3794 2.4026 2.4026 2.6187 2.6187 2.6417 2.6417 2.9467 2.9467 2.9603 2.9603 3.0472 3.0472 3.0725 3.0725 3.1416 3.1416 3.1602 3.1602 3.4825 3.4825 3.4858 3.4858 3.6049 3.6049 3.6087 3.6087 4.1813 4.1813 4.2025 4.2025 4.3109 4.3109 4.3249 4.3249 4.4416 4.4416 4.4511 4.4511 4.5300 4.5300 4.5514 4.5514 4.6086 4.6086 4.6208 4.6208 4.9525 4.9525 4.9684 4.9684 4.9901 4.9901 5.0154 5.0154 5.3727 5.3727 5.3842 5.3842 5.4144 5.4144 5.4336 5.4336 5.7929 5.7929 5.7929 5.7929 6.3736 6.3736 6.3819 6.3819 6.6460 6.6460 6.6501 6.6501 6.7558 6.7558 6.7580 6.7580 7.0279 7.0279 7.0360 7.0360 7.0812 7.0812 7.0815 7.0815 8.3412 8.3412 8.3565 8.3565 9.3707 9.3707 9.3772 9.3772 9.4344 9.4344 9.4433 9.4433 9.9104 9.9104 9.9215 9.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3186 0.2738 ( 29202 PWs) bands (ev): -71.5587 -71.5587 -71.5587 -71.5587 -41.3515 -41.3515 -41.3515 -41.3515 -40.1609 -40.1609 -40.1609 -40.1609 -40.1417 -40.1417 -40.1417 -40.1417 -8.0564 -8.0564 -8.0563 -8.0563 -7.0860 -7.0860 -7.0839 -7.0839 -6.9546 -6.9546 -6.9513 -6.9513 -6.8134 -6.8134 -6.8101 -6.8101 -2.0203 -2.0203 -2.0180 -2.0180 0.9057 0.9057 0.9124 0.9124 1.1958 1.1958 1.2451 1.2451 1.6526 1.6526 1.6772 1.6772 1.9863 1.9863 2.0138 2.0138 2.3205 2.3205 2.3743 2.3743 2.5317 2.5317 2.5612 2.5612 2.9207 2.9207 2.9529 2.9529 2.9898 2.9898 3.0343 3.0343 3.1127 3.1127 3.1429 3.1429 3.3617 3.3617 3.3883 3.3883 3.6572 3.6572 3.6984 3.6984 4.1569 4.1569 4.1850 4.1850 4.3103 4.3103 4.3630 4.3630 4.3875 4.3875 4.4377 4.4377 4.4867 4.4867 4.5404 4.5404 4.7364 4.7364 4.7859 4.7859 4.9044 4.9044 4.9511 4.9511 5.0592 5.0592 5.0879 5.0879 5.2372 5.2372 5.2527 5.2527 5.4279 5.4279 5.4656 5.4656 5.6184 5.6184 5.6449 5.6449 6.4292 6.4292 6.4502 6.4502 6.6083 6.6083 6.6270 6.6270 6.7846 6.7846 6.8216 6.8216 6.8939 6.8939 6.9180 6.9180 7.0446 7.0446 7.0516 7.0516 8.4223 8.4223 8.4553 8.4553 9.3067 9.3067 9.3256 9.3256 9.7672 9.7672 9.7965 9.7965 10.3093 10.3093 10.3236 10.3236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9531 0.9531 0.5728 0.5728 0.0066 0.0066 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8256 ev ! total energy = -1090.62036993 Ry Harris-Foulkes estimate = -1090.62036994 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -589.76697955 Ry hartree contribution = 383.26335228 Ry xc contribution = -288.81003925 Ry ewald contribution = -595.30549125 Ry smearing contrib. (-TS) = -0.00121218 Ry convergence has been achieved in 16 iterations Writing output data file MnCu2GeSe4.save init_run : 12.57s CPU 8.29s WALL ( 1 calls) electrons : 432.52s CPU 302.95s WALL ( 1 calls) Called by init_run: wfcinit : 10.73s CPU 7.20s WALL ( 1 calls) potinit : 0.38s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 331.00s CPU 250.22s WALL ( 17 calls) sum_band : 93.45s CPU 48.35s WALL ( 17 calls) v_of_rho : 0.59s CPU 0.29s WALL ( 17 calls) v_h : 0.05s CPU 0.02s WALL ( 17 calls) v_xc : 0.54s CPU 0.27s WALL ( 17 calls) newd : 7.06s CPU 3.87s WALL ( 17 calls) mix_rho : 0.71s CPU 0.36s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.28s CPU 0.65s WALL ( 420 calls) cegterg : 316.88s CPU 242.86s WALL ( 204 calls) Called by sum_band: sum_band:bec : 4.35s CPU 2.20s WALL ( 204 calls) addusdens : 2.24s CPU 1.44s WALL ( 17 calls) Called by *egterg: h_psi : 249.48s CPU 175.21s WALL ( 673 calls) s_psi : 9.23s CPU 9.16s WALL ( 673 calls) g_psi : 0.17s CPU 0.21s WALL ( 457 calls) cdiaghg : 36.30s CPU 36.40s WALL ( 649 calls) cegterg:over : 9.42s CPU 9.42s WALL ( 457 calls) cegterg:upda : 6.90s CPU 6.89s WALL ( 457 calls) cegterg:last : 3.43s CPU 3.42s WALL ( 204 calls) cdiaghg:chol : 1.36s CPU 1.37s WALL ( 649 calls) cdiaghg:inve : 1.08s CPU 1.11s WALL ( 649 calls) cdiaghg:para : 2.44s CPU 2.47s WALL ( 1298 calls) Called by h_psi: h_psi:vloc : 228.47s CPU 155.10s WALL ( 673 calls) h_psi:vnl : 20.06s CPU 19.42s WALL ( 673 calls) add_vuspsi : 9.16s CPU 9.09s WALL ( 673 calls) General routines calbec : 22.62s CPU 16.26s WALL ( 877 calls) fft : 1.59s CPU 0.83s WALL ( 325 calls) fftw : 291.34s CPU 186.03s WALL ( 358324 calls) Parallel routines fft_scatter : 195.12s CPU 134.60s WALL ( 358649 calls) PWSCF : 7m40.71s CPU 5m29.10s WALL This run was terminated on: 3:30:57 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=