Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 4:55 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 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 57 57 15 3345 3345 473 Max 58 58 16 3356 3356 482 Sum 2077 2077 571 120507 120507 17223 bravais-lattice index = 14 lattice parameter (alat) = 9.6981 a.u. unit-cell volume = 1246.4596 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 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)= 9.698074 celldm(2)= 1.000000 celldm(3)= 1.577942 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.577942 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.633737 ) 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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) Hf 12.00 178.49000 Hf( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 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 0.2112456), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2112456), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2112456), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2112456), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2112456), wk = 0.1600000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 120507 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.05 Mb ( 884, 152) NL pseudopotentials 2.17 Mb ( 442, 322) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3348) G-vector shells 0.01 Mb ( 1498) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.20 Mb ( 884, 608) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 1.49 Mb ( 322, 2, 152) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 125.99085, renormalised to 126.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 66.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 15.4 secs total energy = -1424.33749963 Ry Harris-Foulkes estimate = -1425.83587013 Ry estimated scf accuracy < 2.00587338 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 3.2 total cpu time spent up to now is 27.7 secs total energy = -1422.94387405 Ry Harris-Foulkes estimate = -1426.24551130 Ry estimated scf accuracy < 10.65738952 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 4.1 total cpu time spent up to now is 39.7 secs total energy = -1424.22737562 Ry Harris-Foulkes estimate = -1425.87773861 Ry estimated scf accuracy < 8.71486507 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 4.9 total cpu time spent up to now is 50.0 secs total energy = -1424.94207617 Ry Harris-Foulkes estimate = -1425.37014243 Ry estimated scf accuracy < 1.68555023 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.7 total cpu time spent up to now is 58.5 secs total energy = -1425.11467192 Ry Harris-Foulkes estimate = -1425.16886593 Ry estimated scf accuracy < 0.15203595 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.1 total cpu time spent up to now is 68.8 secs total energy = -1425.13756053 Ry Harris-Foulkes estimate = -1425.14188859 Ry estimated scf accuracy < 0.01511517 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 4.7 total cpu time spent up to now is 78.9 secs total energy = -1425.13915786 Ry Harris-Foulkes estimate = -1425.13954664 Ry estimated scf accuracy < 0.00100405 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-07, avg # of iterations = 3.7 total cpu time spent up to now is 88.9 secs total energy = -1425.13940175 Ry Harris-Foulkes estimate = -1425.13944411 Ry estimated scf accuracy < 0.00011831 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 97.8 secs total energy = -1425.13941885 Ry Harris-Foulkes estimate = -1425.13942764 Ry estimated scf accuracy < 0.00002399 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 2.6 total cpu time spent up to now is 105.9 secs total energy = -1425.13942159 Ry Harris-Foulkes estimate = -1425.13942223 Ry estimated scf accuracy < 0.00000177 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.3 total cpu time spent up to now is 116.3 secs total energy = -1425.13942206 Ry Harris-Foulkes estimate = -1425.13942208 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-11, avg # of iterations = 2.6 total cpu time spent up to now is 124.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15025 PWs) bands (ev): -64.6448 -64.6448 -64.6423 -64.6423 -64.5966 -64.5966 -64.5966 -64.5966 -64.5964 -64.5964 -64.5964 -64.5964 -48.5309 -48.5309 -34.4878 -34.4878 -34.4874 -34.4874 -34.4498 -34.4498 -34.4495 -34.4495 -34.3251 -34.3251 -34.3243 -34.3243 -33.3585 -33.3585 -33.3578 -33.3578 -33.3277 -33.3277 -33.3273 -33.3273 -33.1433 -33.1433 -33.1417 -33.1417 -33.1172 -33.1172 -33.1152 -33.1152 -33.1111 -33.1111 -33.1109 -33.1109 -33.0742 -33.0742 -33.0729 -33.0729 -22.8346 -22.8346 -15.1148 -15.1148 -15.0923 -15.0923 1.5526 1.5526 3.0285 3.0285 4.8940 4.8940 5.7799 5.7799 6.4479 6.4479 7.2138 7.2138 8.4569 8.4569 8.9190 8.9190 8.9667 8.9667 9.8144 9.8144 10.0037 10.0037 10.0369 10.0369 10.1004 10.1004 10.8006 10.8006 10.8826 10.8826 10.9731 10.9731 11.4319 11.4319 11.4370 11.4370 11.4444 11.4444 11.5689 11.5689 11.7743 11.7743 11.8578 11.8578 11.8676 11.8676 11.9227 11.9227 11.9351 11.9351 12.0531 12.0531 12.1186 12.1186 12.1238 12.1238 12.1555 12.1555 13.5969 13.5969 13.5993 13.5993 14.0578 14.0578 14.0946 14.0946 14.1076 14.1076 14.1382 14.1382 14.1551 14.1551 14.1813 14.1813 14.2174 14.2174 14.2452 14.2452 14.2643 14.2643 14.3064 14.3064 14.5773 14.5773 15.2194 15.2194 15.4845 15.4845 15.5533 15.5533 15.5614 15.5614 16.0838 16.0838 16.0958 16.0958 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 0.9039 0.9039 0.3861 0.3861 0.1943 0.1943 0.0249 0.0249 0.0073 0.0073 0.0011 0.0011 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 k = 0.0000 0.0000 0.2112 ( 15026 PWs) bands (ev): -64.6494 -64.6494 -64.6463 -64.6463 -64.5955 -64.5955 -64.5955 -64.5955 -64.5930 -64.5930 -64.5930 -64.5930 -48.5309 -48.5309 -34.4877 -34.4877 -34.4875 -34.4875 -34.4497 -34.4497 -34.4496 -34.4496 -34.3250 -34.3250 -34.3245 -34.3245 -33.3582 -33.3582 -33.3580 -33.3580 -33.3276 -33.3276 -33.3274 -33.3274 -33.1428 -33.1428 -33.1420 -33.1420 -33.1169 -33.1169 -33.1158 -33.1158 -33.1111 -33.1111 -33.1110 -33.1110 -33.0738 -33.0738 -33.0731 -33.0731 -22.8346 -22.8346 -15.1148 -15.1148 -15.0923 -15.0923 1.7550 1.7550 2.5723 2.5723 5.1743 5.1743 5.9604 5.9604 6.5954 6.5954 6.9637 6.9637 8.3917 8.3917 9.1053 9.1053 9.1472 9.1472 9.4417 9.4417 10.0338 10.0338 10.0989 10.0989 10.1939 10.1939 10.2695 10.2695 10.3291 10.3291 11.2774 11.2774 11.4104 11.4104 11.4532 11.4532 11.5865 11.5865 11.7091 11.7091 11.7190 11.7190 11.7701 11.7701 11.8612 11.8612 11.8776 11.8776 12.0113 12.0113 12.0444 12.0444 12.1119 12.1119 12.1381 12.1381 12.2757 12.2757 13.9852 13.9852 14.0247 14.0247 14.0756 14.0756 14.1066 14.1066 14.1489 14.1489 14.1915 14.1915 14.2183 14.2183 14.2440 14.2440 14.2507 14.2507 14.2902 14.2902 14.3418 14.3418 14.3500 14.3500 14.5938 14.5938 15.4748 15.4748 15.5512 15.5512 15.5619 15.5619 15.5966 15.5966 15.6107 15.6107 16.1707 16.1707 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 0.9995 0.9995 0.9907 0.9907 0.7173 0.7173 0.2061 0.2061 0.0115 0.0115 0.0005 0.0005 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 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 15034 PWs) bands (ev): -64.6429 -64.6429 -64.6424 -64.6424 -64.6015 -64.6015 -64.5986 -64.5986 -64.5956 -64.5956 -64.5928 -64.5928 -48.5309 -48.5309 -34.4771 -34.4771 -34.4766 -34.4766 -34.4431 -34.4431 -34.4428 -34.4428 -34.3349 -34.3349 -34.3342 -34.3342 -33.3502 -33.3502 -33.3498 -33.3498 -33.3167 -33.3167 -33.3163 -33.3163 -33.1424 -33.1424 -33.1414 -33.1414 -33.1331 -33.1331 -33.1321 -33.1321 -33.1178 -33.1178 -33.1162 -33.1162 -33.0809 -33.0809 -33.0796 -33.0796 -22.8348 -22.8348 -15.1152 -15.1152 -15.0940 -15.0940 1.8559 1.8559 3.2829 3.2829 5.1449 5.1449 5.4473 5.4473 5.9922 5.9922 6.2654 6.2654 8.4052 8.4052 8.7266 8.7266 9.2132 9.2132 9.8469 9.8469 9.8796 9.8796 9.9329 9.9329 10.4798 10.4798 10.7049 10.7049 11.1056 11.1056 11.1960 11.1960 11.2346 11.2346 11.4999 11.4999 11.5471 11.5471 11.6493 11.6493 11.7719 11.7719 11.8602 11.8602 11.9471 11.9471 11.9880 11.9880 12.0279 12.0279 12.1048 12.1048 12.1113 12.1113 12.3150 12.3150 12.4040 12.4040 13.6039 13.6039 13.6058 13.6058 13.8298 13.8298 13.9603 13.9603 14.0324 14.0324 14.0820 14.0820 14.1283 14.1283 14.1700 14.1700 14.2234 14.2234 14.2767 14.2767 14.3445 14.3445 14.4245 14.4245 14.5080 14.5080 15.4087 15.4087 15.4966 15.4966 15.5225 15.5225 15.7926 15.7926 15.8431 15.8431 16.0822 16.0822 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 0.9999 0.9999 0.9838 0.9838 0.6140 0.6140 0.0501 0.0501 0.0025 0.0025 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 0.2309 0.2112 ( 15047 PWs) bands (ev): -64.6442 -64.6442 -64.6417 -64.6417 -64.6008 -64.6008 -64.5994 -64.5994 -64.5958 -64.5958 -64.5939 -64.5939 -48.5309 -48.5309 -34.4770 -34.4770 -34.4767 -34.4767 -34.4430 -34.4430 -34.4429 -34.4429 -34.3348 -34.3348 -34.3343 -34.3343 -33.3501 -33.3501 -33.3499 -33.3499 -33.3166 -33.3166 -33.3164 -33.3164 -33.1422 -33.1422 -33.1416 -33.1416 -33.1329 -33.1329 -33.1324 -33.1324 -33.1175 -33.1175 -33.1166 -33.1166 -33.0806 -33.0806 -33.0799 -33.0799 -22.8348 -22.8348 -15.1152 -15.1152 -15.0940 -15.0940 2.0500 2.0500 2.8595 2.8595 5.3116 5.3116 5.6216 5.6216 6.0097 6.0097 6.2689 6.2689 8.3651 8.3651 8.9360 8.9360 9.3115 9.3115 9.4846 9.4846 9.7113 9.7113 9.7470 9.7470 10.4327 10.4327 10.6151 10.6151 11.1734 11.1734 11.1962 11.1962 11.4300 11.4300 11.5014 11.5014 11.5634 11.5634 11.6405 11.6405 11.7358 11.7358 11.8383 11.8383 11.8763 11.8763 11.9777 11.9777 12.0999 12.0999 12.1208 12.1208 12.2295 12.2295 12.3281 12.3281 12.5032 12.5032 13.7721 13.7721 13.8373 13.8373 13.9210 13.9210 13.9627 13.9627 14.0936 14.0936 14.1718 14.1718 14.1887 14.1887 14.2049 14.2049 14.2627 14.2627 14.2894 14.2894 14.3405 14.3405 14.5514 14.5514 14.5982 14.5982 15.4042 15.4042 15.4289 15.4289 15.4975 15.4975 15.5721 15.5721 15.6966 15.6966 16.0857 16.0857 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 0.9999 0.9999 0.4033 0.4033 0.0021 0.0021 0.0006 0.0006 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 = 0.0000 0.4619-0.0000 ( 15076 PWs) bands (ev): -64.6351 -64.6351 -64.6327 -64.6327 -64.6114 -64.6114 -64.6099 -64.6099 -64.5968 -64.5968 -64.5946 -64.5946 -48.5309 -48.5309 -34.4641 -34.4641 -34.4637 -34.4637 -34.4185 -34.4185 -34.4180 -34.4180 -34.3602 -34.3602 -34.3594 -34.3594 -33.3416 -33.3416 -33.3413 -33.3413 -33.2786 -33.2786 -33.2785 -33.2785 -33.1872 -33.1872 -33.1869 -33.1869 -33.1341 -33.1341 -33.1321 -33.1321 -33.1231 -33.1231 -33.1213 -33.1213 -33.0920 -33.0920 -33.0905 -33.0905 -22.8352 -22.8352 -15.1159 -15.1159 -15.0968 -15.0968 2.7308 2.7308 3.8425 3.8425 4.2451 4.2451 5.0480 5.0480 5.7208 5.7208 5.7978 5.7978 7.9673 7.9673 8.4129 8.4129 8.8016 8.8016 9.8218 9.8218 10.1155 10.1155 10.2012 10.2012 10.3368 10.3368 10.7347 10.7347 10.8250 10.8250 10.9991 10.9991 11.0410 11.0410 11.3182 11.3182 11.9039 11.9039 12.0046 12.0046 12.0796 12.0796 12.0900 12.0900 12.1556 12.1556 12.2941 12.2941 12.3594 12.3594 12.4865 12.4865 12.5818 12.5818 12.6948 12.6948 12.7116 12.7116 13.2982 13.2982 13.3335 13.3335 13.5148 13.5148 13.5887 13.5887 13.7782 13.7782 13.9320 13.9320 14.1024 14.1024 14.1830 14.1830 14.2324 14.2324 14.2739 14.2739 14.3063 14.3063 14.3115 14.3115 14.8190 14.8190 15.0403 15.0403 15.5979 15.5979 15.6479 15.6479 15.8525 15.8525 16.5200 16.5200 16.6979 16.6979 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 0.2610 0.2610 0.0009 0.0009 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 0.4619 0.2112 ( 15078 PWs) bands (ev): -64.6364 -64.6364 -64.6342 -64.6342 -64.6114 -64.6114 -64.6103 -64.6103 -64.5947 -64.5947 -64.5937 -64.5937 -48.5309 -48.5309 -34.4640 -34.4640 -34.4638 -34.4638 -34.4184 -34.4184 -34.4181 -34.4181 -34.3601 -34.3601 -34.3596 -34.3596 -33.3414 -33.3414 -33.3413 -33.3413 -33.2786 -33.2786 -33.2785 -33.2785 -33.1872 -33.1872 -33.1869 -33.1869 -33.1336 -33.1336 -33.1326 -33.1326 -33.1227 -33.1227 -33.1217 -33.1217 -33.0917 -33.0917 -33.0909 -33.0909 -22.8352 -22.8352 -15.1159 -15.1159 -15.0968 -15.0968 2.9033 2.9033 3.6186 3.6186 4.2588 4.2588 4.8686 4.8686 5.6721 5.6721 5.8847 5.8847 8.3959 8.3959 8.5457 8.5457 9.4052 9.4052 9.4634 9.4634 9.5428 9.5428 10.0355 10.0355 10.1562 10.1562 10.4979 10.4979 10.9080 10.9080 11.0778 11.0778 11.2043 11.2043 11.6776 11.6776 11.7996 11.7996 11.9146 11.9146 12.0176 12.0176 12.1314 12.1314 12.2153 12.2153 12.2335 12.2335 12.2506 12.2506 12.4034 12.4034 12.5887 12.5887 12.7255 12.7255 13.0322 13.0322 13.2830 13.2830 13.3907 13.3907 13.4902 13.4902 13.6386 13.6386 14.0791 14.0791 14.1400 14.1400 14.1852 14.1852 14.1891 14.1891 14.2226 14.2226 14.2559 14.2559 14.3152 14.3152 14.5877 14.5877 14.7057 14.7057 15.1526 15.1526 15.4931 15.4931 15.5287 15.5287 15.6671 15.6671 15.9105 15.9105 16.3869 16.3869 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 0.6619 0.6619 0.0219 0.0219 0.0008 0.0008 0.0006 0.0006 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 k = 0.2000 0.3464-0.0000 ( 15070 PWs) bands (ev): -64.6377 -64.6377 -64.6353 -64.6353 -64.6099 -64.6099 -64.6094 -64.6094 -64.5946 -64.5946 -64.5931 -64.5931 -48.5309 -48.5309 -34.4653 -34.4653 -34.4649 -34.4649 -34.4266 -34.4266 -34.4262 -34.4262 -34.3533 -34.3533 -34.3525 -34.3525 -33.3425 -33.3425 -33.3423 -33.3423 -33.2905 -33.2905 -33.2904 -33.2904 -33.1729 -33.1729 -33.1724 -33.1724 -33.1359 -33.1359 -33.1341 -33.1341 -33.1194 -33.1194 -33.1176 -33.1176 -33.0923 -33.0923 -33.0908 -33.0908 -22.8351 -22.8351 -15.1157 -15.1157 -15.0963 -15.0963 2.4455 2.4455 3.7368 3.7368 4.9229 4.9229 5.1067 5.1067 5.5026 5.5026 5.5739 5.5739 8.2365 8.2365 8.5695 8.5695 8.9436 8.9436 9.7669 9.7669 9.7872 9.7872 10.1259 10.1259 10.8211 10.8211 10.8237 10.8237 10.8368 10.8368 10.9301 10.9301 11.1240 11.1240 11.4604 11.4604 11.6145 11.6145 11.7876 11.7876 11.8265 11.8265 12.0581 12.0581 12.1077 12.1077 12.1901 12.1901 12.3576 12.3576 12.4067 12.4067 12.4687 12.4687 12.6647 12.6647 12.7956 12.7956 13.3763 13.3763 13.4649 13.4649 13.5826 13.5826 13.7340 13.7340 13.7383 13.7383 13.9797 13.9797 13.9869 13.9869 14.0752 14.0752 14.1889 14.1889 14.2149 14.2149 14.4447 14.4447 14.4602 14.4602 14.9379 14.9379 15.2307 15.2307 15.4451 15.4451 15.6958 15.6958 15.8629 15.8629 16.0962 16.0962 16.5207 16.5207 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 0.9997 0.9997 0.9994 0.9994 0.7233 0.7233 0.0006 0.0006 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 k = 0.2000 0.3464 0.2112 ( 15053 PWs) bands (ev): -64.6360 -64.6360 -64.6342 -64.6342 -64.6080 -64.6080 -64.6075 -64.6075 -64.5961 -64.5961 -64.5943 -64.5943 -48.5309 -48.5309 -34.4652 -34.4652 -34.4650 -34.4650 -34.4265 -34.4265 -34.4262 -34.4262 -34.3531 -34.3531 -34.3526 -34.3526 -33.3425 -33.3425 -33.3423 -33.3423 -33.2905 -33.2905 -33.2904 -33.2904 -33.1728 -33.1728 -33.1724 -33.1724 -33.1354 -33.1354 -33.1345 -33.1345 -33.1190 -33.1190 -33.1181 -33.1181 -33.0919 -33.0919 -33.0912 -33.0912 -22.8351 -22.8351 -15.1157 -15.1157 -15.0963 -15.0963 2.6247 2.6247 3.3906 3.3906 5.0066 5.0066 5.1855 5.1855 5.4218 5.4218 5.5705 5.5705 8.3015 8.3015 8.8665 8.8665 9.3293 9.3293 9.4105 9.4105 9.7780 9.7780 9.9223 9.9223 10.5148 10.5148 10.6046 10.6046 10.9926 10.9926 11.1161 11.1161 11.3590 11.3590 11.4008 11.4008 11.5392 11.5392 11.6829 11.6829 11.7969 11.7969 12.0922 12.0922 12.1342 12.1342 12.1516 12.1516 12.3481 12.3481 12.4040 12.4040 12.4473 12.4473 12.6736 12.6736 13.0259 13.0259 13.3328 13.3328 13.5528 13.5528 13.6226 13.6226 13.7292 13.7292 13.9868 13.9868 14.0116 14.0116 14.0604 14.0604 14.2255 14.2255 14.2894 14.2894 14.3377 14.3377 14.5122 14.5122 14.5904 14.5904 14.7281 14.7281 15.2586 15.2586 15.3528 15.3528 15.4381 15.4381 15.4777 15.4777 15.9757 15.9757 16.1803 16.1803 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 0.9994 0.9994 0.9965 0.9965 0.8857 0.8857 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 = 0.2000 0.5774-0.0000 ( 15058 PWs) bands (ev): -64.6267 -64.6267 -64.6242 -64.6242 -64.6181 -64.6181 -64.6175 -64.6175 -64.5952 -64.5952 -64.5947 -64.5947 -48.5309 -48.5309 -34.4597 -34.4597 -34.4593 -34.4593 -34.4035 -34.4035 -34.4029 -34.4029 -34.3757 -34.3757 -34.3751 -34.3751 -33.3388 -33.3388 -33.3387 -33.3387 -33.2562 -33.2562 -33.2560 -33.2560 -33.2122 -33.2122 -33.2119 -33.2119 -33.1308 -33.1308 -33.1289 -33.1289 -33.1207 -33.1207 -33.1189 -33.1189 -33.1023 -33.1023 -33.1008 -33.1008 -22.8353 -22.8353 -15.1160 -15.1160 -15.0978 -15.0978 3.5167 3.5167 3.5595 3.5595 4.4677 4.4677 4.5615 4.5615 5.0618 5.0618 5.9488 5.9488 8.0535 8.0535 8.0603 8.0603 9.1349 9.1349 9.1933 9.1933 10.3275 10.3275 10.3586 10.3586 10.5382 10.5382 10.6328 10.6328 10.9904 10.9904 11.0014 11.0014 11.1288 11.1288 11.4155 11.4155 11.6245 11.6245 11.8366 11.8366 11.9917 11.9917 12.1192 12.1192 12.1343 12.1343 12.3839 12.3839 12.5925 12.5925 12.6655 12.6655 12.7599 12.7599 13.0389 13.0389 13.0489 13.0489 13.1575 13.1575 13.2516 13.2516 13.2957 13.2957 13.5685 13.5685 13.6730 13.6730 13.8128 13.8128 13.8945 13.8945 13.9389 13.9389 14.0153 14.0153 14.4227 14.4227 14.5402 14.5402 14.5607 14.5607 14.8544 14.8544 15.2732 15.2732 15.2816 15.2816 15.9000 15.9000 16.1871 16.1871 16.3166 16.3166 16.5743 16.5743 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 1.0000 1.0000 0.9953 0.9953 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 = 0.2000 0.5774 0.2112 ( 15048 PWs) bands (ev): -64.6284 -64.6284 -64.6264 -64.6264 -64.6161 -64.6161 -64.6153 -64.6153 -64.5952 -64.5952 -64.5936 -64.5936 -48.5309 -48.5309 -34.4596 -34.4596 -34.4594 -34.4594 -34.4034 -34.4034 -34.4029 -34.4029 -34.3756 -34.3756 -34.3753 -34.3753 -33.3388 -33.3388 -33.3386 -33.3386 -33.2562 -33.2562 -33.2560 -33.2560 -33.2122 -33.2122 -33.2119 -33.2119 -33.1303 -33.1303 -33.1293 -33.1293 -33.1203 -33.1203 -33.1193 -33.1193 -33.1019 -33.1019 -33.1011 -33.1011 -22.8353 -22.8353 -15.1160 -15.1160 -15.0978 -15.0978 3.6476 3.6476 3.7382 3.7382 4.1858 4.1858 4.4962 4.4962 5.0075 5.0075 5.6495 5.6495 8.4495 8.4495 8.6073 8.6073 9.1181 9.1181 9.5374 9.5374 9.7201 9.7201 10.1214 10.1214 10.3637 10.3637 10.6969 10.6969 10.9226 10.9226 11.0860 11.0860 11.2856 11.2856 11.6128 11.6128 11.6727 11.6727 11.7566 11.7566 12.0404 12.0404 12.0521 12.0521 12.1144 12.1144 12.2925 12.2925 12.3780 12.3780 12.5805 12.5805 12.6311 12.6311 12.8079 12.8079 13.2081 13.2081 13.2497 13.2497 13.2834 13.2834 13.5080 13.5080 13.5225 13.5225 13.7920 13.7920 13.8821 13.8821 14.0936 14.0936 14.1371 14.1371 14.2624 14.2624 14.4417 14.4417 14.5878 14.5878 14.7156 14.7156 14.9269 14.9269 15.0106 15.0106 15.2585 15.2585 15.3728 15.3728 15.6891 15.6891 16.0758 16.0758 16.2232 16.2232 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 0.4040 0.4040 0.0268 0.0268 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 the Fermi energy is 14.0883 ev ! total energy = -1425.13942207 Ry Harris-Foulkes estimate = -1425.13942207 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -814.19610012 Ry hartree contribution = 462.53419733 Ry xc contribution = -218.28075342 Ry ewald contribution = -855.19546310 Ry smearing contrib. (-TS) = -0.00130275 Ry convergence has been achieved in 12 iterations Writing output data file HfxMnGex6.save init_run : 3.40s CPU 3.53s WALL ( 1 calls) electrons : 118.64s CPU 119.55s WALL ( 1 calls) Called by init_run: wfcinit : 3.06s CPU 3.12s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 103.17s CPU 103.90s WALL ( 12 calls) sum_band : 13.94s CPU 14.08s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.08s WALL ( 13 calls) newd : 1.42s CPU 1.45s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.36s WALL ( 250 calls) cegterg : 98.68s CPU 99.37s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.31s WALL ( 120 calls) addusdens : 0.66s CPU 0.68s WALL ( 12 calls) Called by *egterg: h_psi : 61.61s CPU 62.08s WALL ( 540 calls) s_psi : 4.26s CPU 4.24s WALL ( 540 calls) g_psi : 0.14s CPU 0.16s WALL ( 410 calls) cdiaghg : 18.47s CPU 18.73s WALL ( 530 calls) cegterg:over : 5.56s CPU 5.57s WALL ( 410 calls) cegterg:upda : 5.12s CPU 5.10s WALL ( 410 calls) cegterg:last : 1.88s CPU 1.86s WALL ( 120 calls) cdiaghg:chol : 1.14s CPU 1.20s WALL ( 530 calls) cdiaghg:inve : 0.97s CPU 0.91s WALL ( 530 calls) cdiaghg:para : 1.53s CPU 1.62s WALL ( 1060 calls) Called by h_psi: h_psi:vloc : 49.10s CPU 49.52s WALL ( 540 calls) h_psi:vnl : 12.12s CPU 12.17s WALL ( 540 calls) add_vuspsi : 5.85s CPU 5.93s WALL ( 540 calls) General routines calbec : 8.65s CPU 8.64s WALL ( 660 calls) fft : 0.11s CPU 0.12s WALL ( 243 calls) fftw : 55.29s CPU 55.83s WALL ( 232388 calls) Parallel routines fft_scatter : 14.55s CPU 15.13s WALL ( 232631 calls) PWSCF : 2m 6.67s CPU 2m 9.08s WALL This run was terminated on: 19: 7: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=