Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 5:14 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 16 3359 3359 477 Max 58 58 18 3372 3372 484 Sum 2077 2077 583 121107 121107 17295 bravais-lattice index = 14 lattice parameter (alat) = 9.7170 a.u. unit-cell volume = 1252.2491 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 118.00 number of Kohn-Sham states= 142 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)= 9.716971 celldm(2)= 1.000000 celldm(3)= 1.576040 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 1.576040 ) 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 0.634501 ) 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Zr 4.00 91.22400 Zr( 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 0.2115005), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2115005), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2115005), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2115005), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2115005), 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: 121107 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.86 Mb ( 858, 142) NL pseudopotentials 1.99 Mb ( 429, 304) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3368) G-vector shells 0.01 Mb ( 1533) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.44 Mb ( 858, 568) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 1.32 Mb ( 304, 2, 142) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 117.99050, renormalised to 118.00000 Starting wfc are 186 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 60.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 13.7 secs total energy = -1308.91430698 Ry Harris-Foulkes estimate = -1310.46341937 Ry estimated scf accuracy < 2.05035478 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 4.0 total cpu time spent up to now is 26.2 secs total energy = -1306.75357729 Ry Harris-Foulkes estimate = -1311.62473989 Ry estimated scf accuracy < 19.36935337 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 4.9 total cpu time spent up to now is 38.2 secs total energy = -1309.06081240 Ry Harris-Foulkes estimate = -1310.33925632 Ry estimated scf accuracy < 7.24205857 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 4.7 total cpu time spent up to now is 46.6 secs total energy = -1309.67694719 Ry Harris-Foulkes estimate = -1309.95093851 Ry estimated scf accuracy < 0.95788013 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 3.4 total cpu time spent up to now is 54.9 secs total energy = -1309.76435954 Ry Harris-Foulkes estimate = -1309.83316660 Ry estimated scf accuracy < 0.23161898 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 3.8 total cpu time spent up to now is 63.7 secs total energy = -1309.78902270 Ry Harris-Foulkes estimate = -1309.80101555 Ry estimated scf accuracy < 0.06154561 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 4.6 total cpu time spent up to now is 71.6 secs total energy = -1309.79064857 Ry Harris-Foulkes estimate = -1309.79312523 Ry estimated scf accuracy < 0.00874319 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-06, avg # of iterations = 6.7 total cpu time spent up to now is 83.2 secs total energy = -1309.79255444 Ry Harris-Foulkes estimate = -1309.79267506 Ry estimated scf accuracy < 0.00070816 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-07, avg # of iterations = 2.6 total cpu time spent up to now is 91.4 secs total energy = -1309.79254131 Ry Harris-Foulkes estimate = -1309.79264993 Ry estimated scf accuracy < 0.00057328 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 1.7 total cpu time spent up to now is 98.0 secs total energy = -1309.79257810 Ry Harris-Foulkes estimate = -1309.79258259 Ry estimated scf accuracy < 0.00002171 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 4.9 total cpu time spent up to now is 108.6 secs total energy = -1309.79258621 Ry Harris-Foulkes estimate = -1309.79258745 Ry estimated scf accuracy < 0.00000768 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 1.4 total cpu time spent up to now is 115.2 secs total energy = -1309.79258663 Ry Harris-Foulkes estimate = -1309.79258670 Ry estimated scf accuracy < 0.00000035 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 4.0 total cpu time spent up to now is 125.2 secs total energy = -1309.79258675 Ry Harris-Foulkes estimate = -1309.79258676 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-11, avg # of iterations = 2.2 total cpu time spent up to now is 132.2 secs total energy = -1309.79258675 Ry Harris-Foulkes estimate = -1309.79258676 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-11, avg # of iterations = 1.0 total cpu time spent up to now is 138.6 secs total energy = -1309.79258675 Ry Harris-Foulkes estimate = -1309.79258675 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 3.2 total cpu time spent up to now is 146.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15085 PWs) bands (ev): -65.4361 -65.4361 -65.4276 -65.4276 -65.3805 -65.3805 -65.3805 -65.3805 -65.3805 -65.3805 -65.3805 -65.3805 -35.2722 -35.2722 -35.2717 -35.2717 -35.2341 -35.2341 -35.2337 -35.2337 -35.1112 -35.1112 -35.1106 -35.1106 -34.1425 -34.1425 -34.1419 -34.1419 -34.1122 -34.1122 -34.1120 -34.1120 -33.9253 -33.9253 -33.9237 -33.9237 -33.9012 -33.9012 -33.9010 -33.9010 -33.9008 -33.9008 -33.8994 -33.8994 -33.8578 -33.8578 -33.8564 -33.8564 0.8652 0.8652 2.3207 2.3207 4.1275 4.1275 5.0790 5.0790 5.6616 5.6616 6.4496 6.4496 7.6970 7.6970 8.1151 8.1151 8.1831 8.1831 9.0487 9.0487 9.2731 9.2731 9.3367 9.3367 9.4000 9.4000 10.0793 10.0793 10.1783 10.1783 10.2792 10.2792 10.6779 10.6779 10.6851 10.6851 10.7604 10.7604 10.8747 10.8747 10.9597 10.9597 11.0815 11.0815 11.0893 11.0893 11.1217 11.1217 11.1394 11.1394 11.2282 11.2282 11.2583 11.2583 11.3217 11.3217 11.3885 11.3885 12.8226 12.8226 12.8250 12.8250 13.2428 13.2428 13.2779 13.2779 13.3309 13.3309 13.3613 13.3613 13.3813 13.3813 13.4050 13.4050 13.4290 13.4290 13.4382 13.4382 13.4615 13.4615 13.4680 13.4680 13.7037 13.7037 14.4437 14.4437 14.6002 14.6002 14.7546 14.7546 14.7597 14.7597 15.1912 15.1912 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 0.9749 0.9749 0.7465 0.7465 0.0561 0.0561 0.0064 0.0064 0.0015 0.0015 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2115 ( 15104 PWs) bands (ev): -65.4330 -65.4330 -65.4294 -65.4294 -65.3827 -65.3827 -65.3827 -65.3827 -65.3805 -65.3805 -65.3805 -65.3805 -35.2721 -35.2721 -35.2719 -35.2719 -35.2340 -35.2340 -35.2339 -35.2339 -35.1111 -35.1111 -35.1107 -35.1107 -34.1424 -34.1424 -34.1422 -34.1422 -34.1123 -34.1123 -34.1121 -34.1121 -33.9249 -33.9249 -33.9241 -33.9241 -33.9009 -33.9009 -33.9009 -33.9009 -33.9008 -33.9008 -33.8997 -33.8997 -33.8574 -33.8574 -33.8568 -33.8568 1.0635 1.0635 1.8711 1.8711 4.4104 4.4104 5.2454 5.2454 5.7920 5.7920 6.2182 6.2182 7.6335 7.6335 8.2811 8.2811 8.3482 8.3482 8.7568 8.7568 9.3299 9.3299 9.3949 9.3949 9.4884 9.4884 9.5560 9.5560 9.5693 9.5693 10.5560 10.5560 10.6210 10.6210 10.7153 10.7153 10.7608 10.7608 10.9505 10.9505 10.9634 10.9634 10.9821 10.9821 11.0884 11.0884 11.1046 11.1046 11.2052 11.2052 11.2075 11.2075 11.3844 11.3844 11.4061 11.4061 11.4736 11.4736 13.1930 13.1930 13.2246 13.2246 13.2859 13.2859 13.3158 13.3158 13.3691 13.3691 13.4058 13.4058 13.4263 13.4263 13.4469 13.4469 13.4507 13.4507 13.4923 13.4923 13.5474 13.5474 13.5638 13.5638 13.7468 13.7468 14.6044 14.6044 14.7352 14.7352 14.7417 14.7417 14.7476 14.7476 14.7748 14.7748 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 0.9993 0.9993 0.9933 0.9933 0.6206 0.6206 0.1531 0.1531 0.0036 0.0036 0.0002 0.0002 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 k = 0.0000 0.2309-0.0000 ( 15124 PWs) bands (ev): -65.4278 -65.4278 -65.4268 -65.4268 -65.3886 -65.3886 -65.3855 -65.3855 -65.3826 -65.3826 -65.3809 -65.3809 -35.2616 -35.2616 -35.2612 -35.2612 -35.2276 -35.2276 -35.2273 -35.2273 -35.1210 -35.1210 -35.1203 -35.1203 -34.1346 -34.1346 -34.1342 -34.1342 -34.1016 -34.1016 -34.1013 -34.1013 -33.9259 -33.9259 -33.9255 -33.9255 -33.9202 -33.9202 -33.9188 -33.9188 -33.9024 -33.9024 -33.9006 -33.9006 -33.8644 -33.8644 -33.8631 -33.8631 1.1634 1.1634 2.5573 2.5573 4.3765 4.3765 4.7495 4.7495 5.1571 5.1571 5.5653 5.5653 7.6373 7.6373 7.9783 7.9783 8.5593 8.5593 9.0999 9.0999 9.1322 9.1322 9.1664 9.1664 9.7291 9.7291 9.9215 9.9215 10.3098 10.3098 10.4813 10.4813 10.5056 10.5056 10.7656 10.7656 10.8200 10.8200 10.8501 10.8501 11.0134 11.0134 11.1021 11.1021 11.1788 11.1788 11.2135 11.2135 11.2868 11.2868 11.3048 11.3048 11.3094 11.3094 11.5109 11.5109 11.6481 11.6481 12.8184 12.8184 12.8233 12.8233 13.0558 13.0558 13.1710 13.1710 13.2331 13.2331 13.3012 13.3012 13.3325 13.3325 13.3835 13.3835 13.4218 13.4218 13.4807 13.4807 13.5517 13.5517 13.5642 13.5642 13.7070 13.7070 14.6054 14.6054 14.6546 14.6546 14.7665 14.7665 14.9315 14.9315 14.9618 14.9618 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 0.9999 0.9999 0.9875 0.9875 0.3466 0.3466 0.0503 0.0503 0.0012 0.0012 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 = 0.0000 0.2309 0.2115 ( 15122 PWs) bands (ev): -65.4289 -65.4289 -65.4280 -65.4280 -65.3867 -65.3867 -65.3859 -65.3859 -65.3808 -65.3808 -65.3808 -65.3808 -35.2615 -35.2615 -35.2613 -35.2613 -35.2275 -35.2275 -35.2273 -35.2273 -35.1209 -35.1209 -35.1205 -35.1205 -34.1345 -34.1345 -34.1342 -34.1342 -34.1015 -34.1015 -34.1014 -34.1014 -33.9258 -33.9258 -33.9255 -33.9255 -33.9199 -33.9199 -33.9191 -33.9191 -33.9020 -33.9020 -33.9011 -33.9011 -33.8641 -33.8641 -33.8634 -33.8634 1.3547 1.3547 2.1414 2.1414 4.5538 4.5538 4.9060 4.9060 5.1663 5.1663 5.5753 5.5753 7.6221 7.6221 8.1916 8.1916 8.6030 8.6030 8.7254 8.7254 8.9791 8.9791 8.9978 8.9978 9.6414 9.6414 9.9273 9.9273 10.4295 10.4295 10.4508 10.4508 10.6589 10.6589 10.7431 10.7431 10.8221 10.8221 10.8975 10.8975 10.9364 10.9364 11.0713 11.0713 11.0836 11.0836 11.2242 11.2242 11.3035 11.3035 11.3664 11.3664 11.4343 11.4343 11.5361 11.5361 11.7522 11.7522 12.9808 12.9808 13.0377 13.0377 13.1415 13.1415 13.1793 13.1793 13.2998 13.2998 13.3756 13.3756 13.3926 13.3926 13.4090 13.4090 13.4636 13.4636 13.4978 13.4978 13.5478 13.5478 13.7193 13.7193 13.7657 13.7657 14.5867 14.5867 14.5911 14.5911 14.6613 14.6613 14.7519 14.7519 14.9867 14.9867 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 0.9998 0.9998 0.3704 0.3704 0.0022 0.0022 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 k = 0.0000 0.4619-0.0000 ( 15122 PWs) bands (ev): -65.4217 -65.4217 -65.4159 -65.4159 -65.3960 -65.3960 -65.3949 -65.3949 -65.3813 -65.3813 -65.3806 -65.3806 -35.2487 -35.2487 -35.2483 -35.2483 -35.2036 -35.2036 -35.2031 -35.2031 -35.1460 -35.1460 -35.1453 -35.1453 -34.1262 -34.1262 -34.1260 -34.1260 -34.0645 -34.0645 -34.0644 -34.0644 -33.9741 -33.9741 -33.9738 -33.9738 -33.9169 -33.9169 -33.9150 -33.9150 -33.9063 -33.9063 -33.9044 -33.9044 -33.8756 -33.8756 -33.8742 -33.8742 2.0231 2.0231 3.0673 3.0673 3.5469 3.5469 4.2481 4.2481 4.9464 4.9464 5.1035 5.1035 7.1939 7.1939 7.6973 7.6973 8.3199 8.3199 9.0771 9.0771 9.3351 9.3351 9.4426 9.4426 9.6018 9.6018 9.9373 9.9373 10.0580 10.0580 10.2361 10.2361 10.2707 10.2707 10.5381 10.5381 11.0354 11.0354 11.2684 11.2684 11.2860 11.2860 11.3312 11.3312 11.4066 11.4066 11.5647 11.5647 11.6429 11.6429 11.6917 11.6917 11.7834 11.7834 11.9159 11.9159 11.9407 11.9407 12.5224 12.5224 12.5917 12.5917 12.7423 12.7423 12.8059 12.8059 13.0084 13.0084 13.1616 13.1616 13.3013 13.3013 13.3931 13.3931 13.4406 13.4406 13.4858 13.4858 13.4972 13.4972 13.5246 13.5246 13.9695 13.9695 14.1941 14.1941 14.7668 14.7668 14.7933 14.7933 14.9648 14.9648 15.7039 15.7039 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 0.9999 0.9999 0.3450 0.3450 0.0006 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 k = 0.0000 0.4619 0.2115 ( 15146 PWs) bands (ev): -65.4202 -65.4202 -65.4187 -65.4187 -65.3971 -65.3971 -65.3962 -65.3962 -65.3816 -65.3816 -65.3811 -65.3811 -35.2486 -35.2486 -35.2484 -35.2484 -35.2035 -35.2035 -35.2033 -35.2033 -35.1459 -35.1459 -35.1455 -35.1455 -34.1262 -34.1262 -34.1261 -34.1261 -34.0645 -34.0645 -34.0645 -34.0645 -33.9740 -33.9740 -33.9739 -33.9739 -33.9164 -33.9164 -33.9155 -33.9155 -33.9058 -33.9058 -33.9049 -33.9049 -33.8753 -33.8753 -33.8746 -33.8746 2.1982 2.1982 2.8447 2.8447 3.5592 3.5592 4.0861 4.0861 4.9088 4.9088 5.1761 5.1761 7.6505 7.6505 7.8401 7.8401 8.6671 8.6671 8.7793 8.7793 8.8732 8.8732 9.2507 9.2507 9.4303 9.4303 9.7680 9.7680 10.1610 10.1610 10.3351 10.3351 10.4198 10.4198 10.9174 10.9174 11.0091 11.0091 11.0573 11.0573 11.2365 11.2365 11.3405 11.3405 11.4484 11.4484 11.4928 11.4928 11.5163 11.5163 11.6575 11.6575 11.8105 11.8105 11.9474 11.9474 12.2236 12.2236 12.5082 12.5082 12.6036 12.6036 12.7138 12.7138 12.8798 12.8798 13.2849 13.2849 13.3450 13.3450 13.3820 13.3820 13.3970 13.3970 13.4350 13.4350 13.4628 13.4628 13.5008 13.5008 13.7905 13.7905 13.9199 13.9199 14.3038 14.3038 14.6610 14.6610 14.6734 14.6734 14.8358 14.8358 15.1252 15.1252 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 0.6366 0.6366 0.0208 0.0208 0.0014 0.0014 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15120 PWs) bands (ev): -65.4213 -65.4213 -65.4188 -65.4188 -65.3958 -65.3958 -65.3946 -65.3946 -65.3820 -65.3820 -65.3782 -65.3782 -35.2499 -35.2499 -35.2495 -35.2495 -35.2115 -35.2115 -35.2111 -35.2111 -35.1392 -35.1392 -35.1385 -35.1385 -34.1272 -34.1272 -34.1269 -34.1269 -34.0761 -34.0761 -34.0759 -34.0759 -33.9601 -33.9601 -33.9599 -33.9599 -33.9186 -33.9186 -33.9168 -33.9168 -33.9033 -33.9033 -33.9015 -33.9015 -33.8755 -33.8755 -33.8741 -33.8741 1.7430 1.7430 2.9766 2.9766 4.2356 4.2356 4.3069 4.3069 4.7746 4.7746 4.7999 4.7999 7.4631 7.4631 8.0346 8.0346 8.2215 8.2215 8.9898 8.9898 9.0960 9.0960 9.3550 9.3550 10.0256 10.0256 10.0285 10.0285 10.0798 10.0798 10.1784 10.1784 10.3921 10.3921 10.6671 10.6671 10.8436 10.8436 11.0127 11.0127 11.0496 11.0496 11.3150 11.3150 11.3369 11.3369 11.4069 11.4069 11.5793 11.5793 11.6112 11.6112 11.7068 11.7068 11.9198 11.9198 12.0258 12.0258 12.5973 12.5973 12.6800 12.6800 12.8024 12.8024 12.9480 12.9480 12.9533 12.9533 13.1906 13.1906 13.2179 13.2179 13.2860 13.2860 13.4345 13.4345 13.4615 13.4615 13.6036 13.6036 13.6688 13.6688 14.1213 14.1213 14.4236 14.4236 14.5773 14.5773 14.7830 14.7830 14.9425 14.9425 15.4064 15.4064 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 0.9994 0.9994 0.9959 0.9959 0.6188 0.6188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2115 ( 15138 PWs) bands (ev): -65.4222 -65.4222 -65.4201 -65.4201 -65.3945 -65.3945 -65.3935 -65.3935 -65.3821 -65.3821 -65.3810 -65.3810 -35.2498 -35.2498 -35.2496 -35.2496 -35.2114 -35.2114 -35.2112 -35.2112 -35.1390 -35.1390 -35.1387 -35.1387 -34.1272 -34.1272 -34.1270 -34.1270 -34.0760 -34.0760 -34.0759 -34.0759 -33.9600 -33.9600 -33.9599 -33.9599 -33.9182 -33.9182 -33.9173 -33.9173 -33.9029 -33.9029 -33.9020 -33.9020 -33.8752 -33.8752 -33.8745 -33.8745 1.9230 1.9230 2.6385 2.6385 4.3045 4.3045 4.3680 4.3680 4.7095 4.7095 4.8167 4.8167 7.6107 7.6107 8.1475 8.1475 8.6437 8.6437 8.6860 8.6860 9.0129 9.0129 9.1723 9.1723 9.7314 9.7314 9.8868 9.8868 10.2603 10.2603 10.3375 10.3375 10.5905 10.5905 10.6361 10.6361 10.8057 10.8057 10.9035 10.9035 11.0436 11.0436 11.2963 11.2963 11.3489 11.3489 11.3717 11.3717 11.5333 11.5333 11.6160 11.6160 11.6957 11.6957 11.9169 11.9169 12.2382 12.2382 12.5619 12.5619 12.7671 12.7671 12.8288 12.8288 12.9464 12.9464 13.1951 13.1951 13.2172 13.2172 13.2592 13.2592 13.4307 13.4307 13.4867 13.4867 13.5319 13.5319 13.7265 13.7265 13.7906 13.7906 13.9180 13.9180 14.4188 14.4188 14.4921 14.4921 14.5911 14.5911 14.6916 14.6916 15.2239 15.2239 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 0.9992 0.9992 0.9961 0.9961 0.9207 0.9207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15156 PWs) bands (ev): -65.4153 -65.4153 -65.4116 -65.4116 -65.4038 -65.4038 -65.4027 -65.4027 -65.3818 -65.3818 -65.3813 -65.3813 -35.2444 -35.2444 -35.2440 -35.2440 -35.1889 -35.1889 -35.1884 -35.1884 -35.1614 -35.1614 -35.1608 -35.1608 -34.1238 -34.1238 -34.1235 -34.1235 -34.0427 -34.0427 -34.0425 -34.0425 -33.9986 -33.9986 -33.9985 -33.9985 -33.9144 -33.9144 -33.9125 -33.9125 -33.9033 -33.9033 -33.9015 -33.9015 -33.8856 -33.8856 -33.8841 -33.8841 2.7969 2.7969 2.8289 2.8289 3.7091 3.7091 3.7602 3.7602 4.3617 4.3617 5.1711 5.1711 7.2828 7.2828 7.6115 7.6115 8.3562 8.3562 8.4769 8.4769 9.5903 9.5903 9.6078 9.6078 9.8267 9.8267 9.8563 9.8563 10.1882 10.1882 10.2289 10.2289 10.3413 10.3413 10.6367 10.6367 10.7974 10.7974 11.0869 11.0869 11.2169 11.2169 11.3517 11.3517 11.4046 11.4046 11.6084 11.6084 11.8460 11.8460 11.8911 11.8911 11.9649 11.9649 12.2507 12.2507 12.2975 12.2975 12.3721 12.3721 12.4589 12.4589 12.5032 12.5032 12.7859 12.7859 12.8576 12.8576 13.0363 13.0363 13.0995 13.0995 13.1321 13.1321 13.2082 13.2082 13.6413 13.6413 13.7308 13.7308 13.7513 13.7513 14.0194 14.0194 14.3859 14.3859 14.4583 14.4583 14.9383 14.9383 15.2432 15.2432 15.3718 15.3718 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2115 ( 15121 PWs) bands (ev): -65.4139 -65.4139 -65.4117 -65.4117 -65.4027 -65.4027 -65.4010 -65.4010 -65.3814 -65.3814 -65.3794 -65.3794 -35.2443 -35.2443 -35.2440 -35.2440 -35.1888 -35.1888 -35.1885 -35.1885 -35.1612 -35.1612 -35.1609 -35.1609 -34.1237 -34.1237 -34.1235 -34.1235 -34.0426 -34.0426 -34.0425 -34.0425 -33.9985 -33.9985 -33.9984 -33.9984 -33.9139 -33.9139 -33.9129 -33.9129 -33.9028 -33.9028 -33.9019 -33.9019 -33.8852 -33.8852 -33.8844 -33.8844 2.9519 2.9519 2.9779 2.9779 3.4210 3.4210 3.7006 3.7006 4.3122 4.3122 4.9219 4.9219 7.8352 7.8352 7.8907 7.8907 8.3839 8.3839 8.8012 8.8012 8.9558 8.9558 9.3732 9.3732 9.6357 9.6357 9.9352 9.9352 10.1889 10.1889 10.3396 10.3396 10.5104 10.5104 10.7917 10.7917 10.9170 10.9170 11.0042 11.0042 11.2670 11.2670 11.3260 11.3260 11.3357 11.3357 11.5396 11.5396 11.5640 11.5640 11.8355 11.8355 11.8547 11.8547 12.0135 12.0135 12.4303 12.4303 12.4605 12.4605 12.4876 12.4876 12.7284 12.7284 12.7436 12.7436 13.0103 13.0103 13.0835 13.0835 13.2895 13.2895 13.3333 13.3333 13.4552 13.4552 13.6502 13.6502 13.8016 13.8016 13.8990 13.8990 14.1088 14.1088 14.1750 14.1750 14.4148 14.4148 14.5767 14.5767 14.8223 14.8223 15.2625 15.2626 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 0.5551 0.5551 0.0475 0.0475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.2925 ev ! total energy = -1309.79258675 Ry Harris-Foulkes estimate = -1309.79258675 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -847.31862399 Ry hartree contribution = 475.38988187 Ry xc contribution = -183.18280020 Ry ewald contribution = -754.67974529 Ry smearing contrib. (-TS) = -0.00129915 Ry convergence has been achieved in 16 iterations Writing output data file ZrxMnGex6.save init_run : 3.28s CPU 3.39s WALL ( 1 calls) electrons : 138.46s CPU 142.09s WALL ( 1 calls) Called by init_run: wfcinit : 3.02s CPU 3.09s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 121.31s CPU 124.79s WALL ( 16 calls) sum_band : 15.87s CPU 15.98s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.11s CPU 0.11s WALL ( 17 calls) newd : 1.06s CPU 1.08s WALL ( 17 calls) mix_rho : 0.12s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.44s WALL ( 330 calls) cegterg : 115.70s CPU 119.06s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.18s WALL ( 160 calls) addusdens : 0.14s CPU 0.15s WALL ( 16 calls) Called by *egterg: h_psi : 73.70s CPU 74.20s WALL ( 724 calls) s_psi : 4.52s CPU 4.53s WALL ( 724 calls) g_psi : 0.18s CPU 0.19s WALL ( 554 calls) cdiaghg : 22.17s CPU 22.51s WALL ( 714 calls) cegterg:over : 6.47s CPU 6.45s WALL ( 554 calls) cegterg:upda : 5.75s CPU 5.78s WALL ( 554 calls) cegterg:last : 2.12s CPU 2.09s WALL ( 160 calls) cdiaghg:chol : 1.39s CPU 1.42s WALL ( 714 calls) cdiaghg:inve : 1.00s CPU 1.08s WALL ( 714 calls) cdiaghg:para : 1.96s CPU 1.94s WALL ( 1428 calls) Called by h_psi: h_psi:vloc : 60.02s CPU 60.46s WALL ( 724 calls) h_psi:vnl : 13.24s CPU 13.26s WALL ( 724 calls) add_vuspsi : 6.90s CPU 6.86s WALL ( 724 calls) General routines calbec : 8.73s CPU 8.82s WALL ( 884 calls) fft : 0.15s CPU 0.14s WALL ( 319 calls) fftw : 67.87s CPU 68.36s WALL ( 279516 calls) Parallel routines fft_scatter : 19.59s CPU 19.90s WALL ( 279835 calls) PWSCF : 2m25.26s CPU 2m30.11s WALL This run was terminated on: 19: 7:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=