Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:27:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.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 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 36 36 10 1728 1728 256 Max 38 38 11 1731 1731 265 Sum 1333 1333 367 62291 62291 9295 bravais-lattice index = 14 lattice parameter (alat) = 7.7460 a.u. unit-cell volume = 645.3280 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.745987 celldm(2)= 1.000000 celldm(3)= 1.603318 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 1.603318 ) 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 0.623707 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Zn 12.00 65.40900 Zn( 1.00) As 5.00 74.92160 As( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1559267), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3118533), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1559267), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3118533), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1559267), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3118533), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1559267), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3118533), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1559267), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3118533), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1559267), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3118533), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1559267), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3118533), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1559267), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3118533), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1559267), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1559267), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1559267), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1559267), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 62291 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 448, 62) NL pseudopotentials 0.44 Mb ( 224, 130) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1731) G-vector shells 0.01 Mb ( 723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 448, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.25 Mb ( 130, 2, 62) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 51.99508, renormalised to 52.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 39.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 8.0 secs total energy = -598.47100760 Ry Harris-Foulkes estimate = -598.93850300 Ry estimated scf accuracy < 0.61781256 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 3.3 total cpu time spent up to now is 13.6 secs total energy = -597.54364126 Ry Harris-Foulkes estimate = -599.51683203 Ry estimated scf accuracy < 9.67446898 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 4.3 total cpu time spent up to now is 19.2 secs total energy = -598.53856996 Ry Harris-Foulkes estimate = -599.01662348 Ry estimated scf accuracy < 2.83490798 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 3.1 total cpu time spent up to now is 23.7 secs total energy = -598.75995256 Ry Harris-Foulkes estimate = -598.77572026 Ry estimated scf accuracy < 0.04544232 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-05, avg # of iterations = 3.8 total cpu time spent up to now is 28.8 secs total energy = -598.77005822 Ry Harris-Foulkes estimate = -598.77209929 Ry estimated scf accuracy < 0.00425677 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-06, avg # of iterations = 2.5 total cpu time spent up to now is 32.7 secs total energy = -598.77101884 Ry Harris-Foulkes estimate = -598.77108771 Ry estimated scf accuracy < 0.00019859 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-07, avg # of iterations = 3.6 total cpu time spent up to now is 37.7 secs total energy = -598.77107906 Ry Harris-Foulkes estimate = -598.77109152 Ry estimated scf accuracy < 0.00004326 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 41.3 secs total energy = -598.77108345 Ry Harris-Foulkes estimate = -598.77108496 Ry estimated scf accuracy < 0.00000592 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 3.5 total cpu time spent up to now is 45.6 secs total energy = -598.77108452 Ry Harris-Foulkes estimate = -598.77108462 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-10, avg # of iterations = 3.1 total cpu time spent up to now is 50.1 secs total energy = -598.77108457 Ry Harris-Foulkes estimate = -598.77108458 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 2.6 total cpu time spent up to now is 54.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7715 PWs) bands (ev): -69.4237 -69.4237 -69.4129 -69.4129 -39.2154 -39.2154 -39.1856 -39.1856 -38.0435 -38.0435 -38.0111 -38.0111 -37.9788 -37.9788 -37.9456 -37.9456 -3.0858 -3.0858 -1.7647 -1.7647 1.5743 1.5743 1.5962 1.5962 1.8820 1.8820 1.9711 1.9711 1.9716 1.9716 3.6414 3.6414 6.3501 6.3501 6.4293 6.4293 6.7336 6.7336 6.7362 6.7362 6.8003 6.8003 8.0782 8.0782 8.1264 8.1264 9.0454 9.0454 9.0617 9.0617 9.0953 9.0953 9.7936 9.7936 10.7578 10.7578 10.9291 10.9291 10.9767 10.9768 11.0041 11.0041 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 0.4470 0.4470 0.1958 0.1958 0.0202 0.0202 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 0.1559 ( 7763 PWs) bands (ev): -69.4258 -69.4258 -69.4167 -69.4167 -39.2155 -39.2155 -39.1856 -39.1856 -38.0436 -38.0436 -38.0111 -38.0111 -37.9788 -37.9788 -37.9457 -37.9457 -2.9545 -2.9545 -1.9860 -1.9860 1.5737 1.5737 1.6034 1.6034 1.8887 1.8887 1.9716 1.9716 1.9775 1.9775 3.9563 3.9563 6.3323 6.3323 6.4300 6.4300 6.4313 6.4313 6.6970 6.6970 6.7586 6.7586 8.1167 8.1167 8.1689 8.1689 9.0407 9.0407 9.0750 9.0750 9.0831 9.0831 9.6380 9.6380 10.9116 10.9116 10.9852 10.9852 11.0290 11.0290 11.1200 11.1200 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 0.5329 0.5329 0.0841 0.0841 0.0480 0.0480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3119 ( 7764 PWs) bands (ev): -69.4260 -69.4260 -69.4166 -69.4166 -39.2155 -39.2155 -39.1857 -39.1857 -38.0436 -38.0436 -38.0111 -38.0111 -37.9788 -37.9788 -37.9457 -37.9457 -2.7264 -2.7264 -2.2978 -2.2978 1.5733 1.5733 1.6086 1.6086 1.8933 1.8933 1.9716 1.9716 1.9835 1.9835 4.3801 4.3801 5.9575 5.9575 6.3760 6.3760 6.4380 6.4380 6.6543 6.6543 6.7187 6.7187 8.1493 8.1493 8.2059 8.2059 9.0120 9.0120 9.1074 9.1074 9.1077 9.1077 9.7483 9.7483 10.9306 10.9306 10.9870 10.9870 11.1324 11.1324 11.2526 11.2526 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 0.9039 0.9039 0.0084 0.0084 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 7755 PWs) bands (ev): -69.4260 -69.4260 -69.4159 -69.4159 -39.2143 -39.2143 -39.1872 -39.1872 -38.0429 -38.0429 -38.0140 -38.0140 -37.9762 -37.9762 -37.9467 -37.9467 -2.9252 -2.9252 -1.7034 -1.7034 1.5835 1.5835 1.6142 1.6142 1.9017 1.9017 1.9728 1.9728 1.9801 1.9801 3.7871 3.7871 5.8945 5.8945 6.2116 6.2116 6.4430 6.4430 6.7518 6.7518 6.9112 6.9112 7.9878 7.9878 8.0326 8.0326 8.8510 8.8510 9.0439 9.0439 9.1411 9.1411 9.4197 9.4197 9.9319 9.9319 10.4177 10.4177 11.1491 11.1491 11.2696 11.2696 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 0.4741 0.4741 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1559 ( 7777 PWs) bands (ev): -69.4276 -69.4276 -69.4169 -69.4169 -39.2144 -39.2144 -39.1872 -39.1872 -38.0429 -38.0429 -38.0140 -38.0140 -37.9763 -37.9763 -37.9467 -37.9467 -2.8006 -2.8006 -1.8998 -1.8998 1.5791 1.5791 1.6157 1.6157 1.9006 1.9006 1.9716 1.9716 1.9848 1.9848 4.0040 4.0040 5.9718 5.9718 6.2270 6.2270 6.3256 6.3256 6.6459 6.6459 6.8668 6.8668 8.0391 8.0391 8.1021 8.1021 8.7985 8.7985 9.0827 9.0827 9.0917 9.0917 9.5398 9.5398 9.9016 9.9016 10.4469 10.4469 10.9183 10.9183 10.9699 10.9699 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 0.0496 0.0496 0.0262 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3119 ( 7786 PWs) bands (ev): -69.4269 -69.4269 -69.4184 -69.4184 -39.2144 -39.2144 -39.1872 -39.1872 -38.0429 -38.0429 -38.0140 -38.0140 -37.9763 -37.9763 -37.9467 -37.9467 -2.5808 -2.5808 -2.1899 -2.1899 1.5787 1.5787 1.6167 1.6167 1.9030 1.9030 1.9694 1.9694 1.9896 1.9896 4.3039 4.3039 5.6563 5.6563 6.3305 6.3305 6.4300 6.4300 6.5576 6.5576 6.8126 6.8126 8.1058 8.1058 8.1551 8.1551 8.8270 8.8270 9.0083 9.0083 9.0841 9.0841 9.5155 9.5155 10.1067 10.1067 10.4749 10.4749 10.5708 10.5708 10.9932 10.9932 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 0.9249 0.9249 0.0449 0.0449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 7817 PWs) bands (ev): -69.4279 -69.4279 -69.4217 -69.4217 -39.2114 -39.2114 -39.1912 -39.1912 -38.0409 -38.0409 -38.0201 -38.0201 -37.9707 -37.9707 -37.9495 -37.9495 -2.4955 -2.4955 -1.5838 -1.5838 1.5930 1.5930 1.6615 1.6615 1.9201 1.9201 1.9964 1.9964 2.0115 2.0115 4.0363 4.0363 5.0740 5.0740 5.4071 5.4071 6.4772 6.4772 6.7517 6.7517 6.8325 6.8325 7.8852 7.8852 7.9810 7.9810 8.5436 8.5436 8.9308 8.9308 8.9556 8.9556 9.1973 9.1973 9.5226 9.5226 9.7734 9.7734 10.5388 10.5388 11.1220 11.1220 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 0.9997 0.9997 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1559 ( 7788 PWs) bands (ev): -69.4255 -69.4255 -69.4204 -69.4204 -39.2113 -39.2113 -39.1912 -39.1912 -38.0408 -38.0408 -38.0200 -38.0200 -37.9707 -37.9707 -37.9495 -37.9495 -2.3983 -2.3983 -1.7027 -1.7027 1.5877 1.5877 1.6501 1.6501 1.9119 1.9119 1.9927 1.9927 2.0029 2.0029 3.8404 3.8404 5.2770 5.2770 5.8153 5.8153 6.2662 6.2662 6.5603 6.5603 7.0189 7.0189 7.9359 7.9359 8.0796 8.0796 8.5148 8.5148 8.9424 8.9424 8.9757 8.9757 9.3707 9.3707 9.5338 9.5338 9.8569 9.8569 10.1616 10.1616 10.6890 10.6890 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 0.9994 0.9994 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3119 ( 7774 PWs) bands (ev): -69.4247 -69.4247 -69.4192 -69.4192 -39.2113 -39.2113 -39.1912 -39.1912 -38.0408 -38.0408 -38.0200 -38.0200 -37.9707 -37.9707 -37.9495 -37.9495 -2.2037 -2.2037 -1.9328 -1.9328 1.5881 1.5881 1.6482 1.6482 1.9142 1.9142 1.9881 1.9881 2.0058 2.0058 3.9180 3.9180 4.8888 4.8888 6.1625 6.1625 6.2536 6.2536 6.8052 6.8052 7.0673 7.0673 8.0186 8.0186 8.0541 8.0541 8.3236 8.3236 8.8309 8.8309 8.9104 8.9104 9.2455 9.2455 9.7369 9.7369 10.1626 10.1626 10.2029 10.2029 10.4049 10.4049 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7813 PWs) bands (ev): -69.4259 -69.4259 -69.4229 -69.4229 -39.2075 -39.2075 -39.1958 -39.1958 -38.0380 -38.0380 -38.0256 -38.0256 -37.9657 -37.9657 -37.9529 -37.9529 -1.9941 -1.9941 -1.5740 -1.5740 1.5911 1.5911 1.6894 1.6894 1.9186 1.9186 2.0027 2.0027 2.0734 2.0734 3.6882 3.6882 4.7971 4.7971 5.3210 5.3210 6.3857 6.3857 6.5110 6.5110 6.8679 6.8679 7.9350 7.9350 7.9849 7.9849 8.4256 8.4256 8.7684 8.7684 8.9057 8.9057 9.0923 9.0923 9.2638 9.2638 9.4173 9.4173 9.6498 9.6498 10.3881 10.3881 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 0.0250 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1559 ( 7797 PWs) bands (ev): -69.4255 -69.4255 -69.4214 -69.4214 -39.2075 -39.2075 -39.1958 -39.1958 -38.0380 -38.0380 -38.0256 -38.0256 -37.9656 -37.9656 -37.9529 -37.9529 -1.9497 -1.9497 -1.5959 -1.5959 1.5872 1.5872 1.6845 1.6845 1.9106 1.9106 2.0053 2.0053 2.0590 2.0590 3.4456 3.4456 4.6026 4.6026 5.7470 5.7470 6.2182 6.2182 6.7505 6.7505 7.1077 7.1077 7.9596 7.9596 7.9872 7.9872 8.4601 8.4601 8.6828 8.6828 9.0111 9.0111 9.1098 9.1098 9.2195 9.2195 9.2922 9.2922 9.8736 9.8736 10.2930 10.2930 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 0.9095 0.9095 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3119 ( 7798 PWs) bands (ev): -69.4244 -69.4244 -69.4228 -69.4228 -39.2075 -39.2075 -39.1958 -39.1958 -38.0380 -38.0380 -38.0256 -38.0256 -37.9656 -37.9656 -37.9528 -37.9528 -1.8155 -1.8155 -1.7214 -1.7214 1.5847 1.5847 1.6877 1.6877 1.9088 1.9088 2.0083 2.0083 2.0634 2.0634 3.3825 3.3825 4.2692 4.2692 5.9698 5.9698 6.1403 6.1403 7.1973 7.1973 7.3024 7.3024 7.9245 7.9245 8.0024 8.0024 8.1921 8.1921 8.5850 8.5850 8.8798 8.8798 9.0462 9.0462 9.4297 9.4297 9.4542 9.4542 10.3244 10.3244 10.3397 10.3397 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 0.4321 0.4321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7791 PWs) bands (ev): -69.4264 -69.4264 -69.4200 -69.4200 -39.2123 -39.2123 -39.1900 -39.1900 -38.0415 -38.0415 -38.0183 -38.0183 -37.9723 -37.9723 -37.9486 -37.9486 -2.6290 -2.6290 -1.6113 -1.6113 1.5921 1.5921 1.6471 1.6471 1.9229 1.9229 1.9772 1.9772 2.0066 2.0066 4.0136 4.0136 5.3275 5.3275 5.6122 5.6122 6.4305 6.4305 6.5858 6.5858 6.9477 6.9477 7.8155 7.8155 8.0862 8.0862 8.6046 8.6046 8.9571 8.9571 9.0015 9.0015 9.2394 9.2394 9.4249 9.4249 10.1693 10.1693 10.5712 10.5712 10.9888 10.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9533 0.9533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1559 ( 7796 PWs) bands (ev): -69.4266 -69.4266 -69.4202 -69.4202 -39.2123 -39.2123 -39.1900 -39.1900 -38.0415 -38.0415 -38.0183 -38.0183 -37.9723 -37.9723 -37.9486 -37.9486 -2.5158 -2.5158 -1.7669 -1.7669 1.5903 1.5903 1.6406 1.6406 1.9207 1.9207 1.9725 1.9725 2.0060 2.0060 4.0473 4.0473 5.2360 5.2360 5.9039 5.9039 6.3441 6.3441 6.5340 6.5340 7.0576 7.0576 7.8757 7.8757 8.1069 8.1069 8.6123 8.6123 8.7927 8.7927 8.9977 8.9977 9.2337 9.2337 9.5947 9.5947 10.0831 10.0831 10.4146 10.4146 10.8047 10.8047 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 0.9642 0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3119 ( 7792 PWs) bands (ev): -69.4262 -69.4262 -69.4200 -69.4200 -39.2123 -39.2123 -39.1900 -39.1900 -38.0415 -38.0415 -38.0183 -38.0183 -37.9723 -37.9723 -37.9486 -37.9486 -2.3178 -2.3178 -2.0065 -2.0065 1.5883 1.5883 1.6351 1.6351 1.9187 1.9187 1.9686 1.9686 2.0058 2.0058 4.0960 4.0960 5.1532 5.1532 5.9857 5.9857 6.4254 6.4254 6.6961 6.6961 6.9751 6.9751 7.9891 7.9891 8.1255 8.1255 8.6449 8.6449 8.6830 8.6830 8.9792 8.9792 9.4617 9.4617 9.5074 9.5074 9.9201 9.9201 10.2818 10.2818 10.3786 10.3786 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 0.9906 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 7805 PWs) bands (ev): -69.4263 -69.4263 -69.4216 -69.4216 -39.2086 -39.2086 -39.1946 -39.1946 -38.0390 -38.0390 -38.0240 -38.0240 -37.9670 -37.9670 -37.9519 -37.9519 -2.1527 -2.1527 -1.5376 -1.5376 1.5989 1.5989 1.6811 1.6811 1.9311 1.9311 1.9960 1.9960 2.0498 2.0498 3.9139 3.9139 5.0430 5.0430 5.2286 5.2286 6.1463 6.1463 6.3999 6.3999 6.8381 6.8381 7.8224 7.8224 8.1999 8.1999 8.2795 8.2795 8.7674 8.7674 8.8723 8.8723 9.0529 9.0529 9.2105 9.2105 9.6599 9.6599 9.9440 9.9440 10.6955 10.6955 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 0.3171 0.3171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1559 ( 7811 PWs) bands (ev): -69.4262 -69.4262 -69.4224 -69.4224 -39.2086 -39.2086 -39.1946 -39.1946 -38.0390 -38.0390 -38.0241 -38.0241 -37.9670 -37.9670 -37.9519 -37.9519 -2.0801 -2.0801 -1.6043 -1.6043 1.5987 1.5987 1.6723 1.6723 1.9288 1.9288 1.9926 1.9926 2.0384 2.0384 3.6992 3.6992 4.8562 4.8562 5.6126 5.6126 6.1736 6.1736 6.3264 6.3264 7.1588 7.1588 7.8505 7.8505 8.1735 8.1735 8.3865 8.3865 8.7170 8.7170 8.7876 8.7876 9.0917 9.0917 9.3543 9.3543 9.4271 9.4271 9.9158 9.9158 10.4990 10.4990 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 0.0261 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3119 ( 7810 PWs) bands (ev): -69.4259 -69.4259 -69.4226 -69.4226 -39.2086 -39.2086 -39.1946 -39.1946 -38.0390 -38.0390 -38.0241 -38.0241 -37.9670 -37.9670 -37.9519 -37.9519 -1.9238 -1.9238 -1.7652 -1.7652 1.5991 1.5991 1.6712 1.6712 1.9293 1.9293 1.9921 1.9921 2.0373 2.0373 3.6739 3.6739 4.5494 4.5494 5.6343 5.6343 6.0547 6.0547 6.9324 6.9324 7.3374 7.3374 7.8677 7.8677 8.1323 8.1323 8.3153 8.3153 8.5688 8.5688 8.7506 8.7506 9.1905 9.1905 9.2990 9.2990 9.5878 9.5878 9.7899 9.7899 10.4128 10.4128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 7813 PWs) bands (ev): -69.4249 -69.4249 -69.4239 -69.4239 -39.2058 -39.2058 -39.1978 -39.1978 -38.0371 -38.0371 -38.0272 -38.0272 -37.9640 -37.9640 -37.9541 -37.9541 -1.8182 -1.8182 -1.5937 -1.5937 1.6023 1.6023 1.6853 1.6853 1.9329 1.9329 1.9996 1.9996 2.0711 2.0711 3.6436 3.6436 4.8737 4.8737 5.5702 5.5702 5.8894 5.8894 6.4427 6.4427 6.5726 6.5726 7.8394 7.8394 8.0701 8.0701 8.3642 8.3642 8.7131 8.7131 8.8514 8.8514 8.8897 8.8897 9.3116 9.3116 9.3388 9.3388 9.5510 9.5510 10.6268 10.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1559 ( 7797 PWs) bands (ev): -69.4243 -69.4243 -69.4226 -69.4226 -39.2057 -39.2057 -39.1978 -39.1978 -38.0370 -38.0370 -38.0272 -38.0272 -37.9639 -37.9639 -37.9541 -37.9541 -1.7751 -1.7751 -1.6143 -1.6143 1.6028 1.6028 1.6868 1.6868 1.9330 1.9330 2.0021 2.0021 2.0708 2.0708 3.5157 3.5157 4.5673 4.5673 5.4061 5.4061 5.9383 5.9383 6.7842 6.7842 7.0847 7.0847 7.8591 7.8591 8.1150 8.1150 8.2720 8.2720 8.5788 8.5788 8.7475 8.7475 9.0065 9.0065 9.2302 9.2302 9.4658 9.4658 9.7870 9.7870 10.1336 10.1336 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 0.9338 0.9338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3119 ( 7806 PWs) bands (ev): -69.4250 -69.4250 -69.4230 -69.4230 -39.2058 -39.2058 -39.1978 -39.1978 -38.0370 -38.0370 -38.0272 -38.0272 -37.9640 -37.9640 -37.9541 -37.9541 -1.6931 -1.6931 -1.6736 -1.6736 1.6027 1.6027 1.6882 1.6882 1.9327 1.9327 2.0039 2.0039 2.0719 2.0719 3.4118 3.4118 4.2903 4.2903 5.4499 5.4499 5.8507 5.8507 7.1491 7.1491 7.4490 7.4490 7.8897 7.8897 8.1475 8.1475 8.2395 8.2395 8.3535 8.3535 8.7590 8.7590 9.0737 9.0737 9.1894 9.1894 9.4989 9.4989 9.8372 9.8372 10.3778 10.3778 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 0.0915 0.0915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 7809 PWs) bands (ev): -69.4247 -69.4247 -69.4235 -69.4235 -39.2046 -39.2046 -39.1991 -39.1991 -38.0367 -38.0367 -38.0278 -38.0278 -37.9633 -37.9633 -37.9548 -37.9548 -1.7812 -1.7812 -1.5590 -1.5590 1.6224 1.6224 1.6747 1.6747 1.9561 1.9561 1.9980 1.9980 2.0471 2.0471 3.7120 3.7120 5.1285 5.1285 5.5898 5.5898 5.8104 5.8104 5.8532 5.8532 6.4591 6.4591 7.7424 7.7424 8.0407 8.0407 8.5250 8.5250 8.6790 8.6790 8.7470 8.7470 8.9932 8.9932 9.2088 9.2088 9.4300 9.4300 9.5996 9.5996 10.3562 10.3562 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 0.9740 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1559 ( 7815 PWs) bands (ev): -69.4248 -69.4248 -69.4242 -69.4242 -39.2046 -39.2046 -39.1991 -39.1991 -38.0368 -38.0368 -38.0278 -38.0278 -37.9633 -37.9633 -37.9548 -37.9548 -1.7403 -1.7403 -1.5798 -1.5798 1.6280 1.6280 1.6747 1.6747 1.9640 1.9640 1.9969 1.9969 2.0486 2.0486 3.6905 3.6905 4.7005 4.7005 5.1021 5.1021 5.6591 5.6591 6.6202 6.6202 7.0288 7.0288 7.7742 7.7742 8.0511 8.0511 8.4439 8.4439 8.5689 8.5689 8.6559 8.6559 9.0436 9.0436 9.1769 9.1769 9.4772 9.4772 9.7820 9.7820 10.0482 10.0482 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 0.4800 0.4800 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3119 ( 7810 PWs) bands (ev): -69.4250 -69.4250 -69.4234 -69.4234 -39.2046 -39.2046 -39.1991 -39.1991 -38.0367 -38.0367 -38.0278 -38.0278 -37.9632 -37.9632 -37.9548 -37.9548 -1.6682 -1.6682 -1.6316 -1.6316 1.6337 1.6337 1.6750 1.6750 1.9731 1.9731 1.9946 1.9946 2.0503 2.0503 3.6569 3.6569 4.4843 4.4843 4.8044 4.8044 5.6107 5.6107 7.1037 7.1037 7.3988 7.3988 7.8225 7.8225 8.0812 8.0812 8.3171 8.3171 8.4913 8.4913 8.5905 8.5905 9.0411 9.0411 9.1677 9.1677 9.4761 9.4761 9.9549 9.9549 10.3677 10.3677 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 0.5257 0.5257 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1559 ( 7777 PWs) bands (ev): -69.4275 -69.4275 -69.4170 -69.4170 -39.2144 -39.2144 -39.1872 -39.1872 -38.0429 -38.0429 -38.0140 -38.0140 -37.9763 -37.9763 -37.9467 -37.9467 -2.7984 -2.7984 -1.9044 -1.9044 1.5824 1.5824 1.6155 1.6155 1.9042 1.9042 1.9691 1.9691 1.9868 1.9868 4.0434 4.0434 5.6897 5.6897 6.3085 6.3085 6.4973 6.4973 6.6533 6.6533 6.8702 6.8702 8.0408 8.0408 8.0769 8.0769 8.8612 8.8612 8.9848 8.9848 9.1252 9.1252 9.2622 9.2622 10.2204 10.2204 10.4898 10.4898 10.7200 10.7200 11.2915 11.2915 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 0.9858 0.9858 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1559 ( 7788 PWs) bands (ev): -69.4250 -69.4250 -69.4209 -69.4209 -39.2114 -39.2114 -39.1912 -39.1912 -38.0409 -38.0409 -38.0200 -38.0200 -37.9708 -37.9708 -37.9494 -37.9494 -2.3803 -2.3803 -1.7344 -1.7344 1.5934 1.5934 1.6591 1.6591 1.9221 1.9221 1.9932 1.9932 2.0119 2.0119 4.1208 4.1208 4.7384 4.7384 5.6824 5.6824 6.3852 6.3852 6.8513 6.8513 7.1503 7.1503 7.8383 7.8383 7.9625 7.9625 8.4118 8.4118 8.8237 8.8237 8.9215 8.9215 9.1074 9.1074 9.7781 9.7781 9.9358 9.9358 10.4307 10.4307 11.0226 11.0226 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 0.9999 0.9999 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1559 ( 7797 PWs) bands (ev): -69.4242 -69.4242 -69.4226 -69.4226 -39.2075 -39.2075 -39.1958 -39.1958 -38.0380 -38.0380 -38.0256 -38.0256 -37.9656 -37.9656 -37.9528 -37.9528 -1.9053 -1.9053 -1.6539 -1.6539 1.5897 1.5897 1.6930 1.6930 1.9170 1.9170 2.0062 2.0062 2.0771 2.0771 3.5761 3.5761 4.4263 4.4263 5.5329 5.5329 6.2471 6.2471 7.0450 7.0450 7.1736 7.1736 7.8026 7.8026 7.9684 7.9684 8.3178 8.3178 8.6416 8.6416 8.8229 8.8229 9.0343 9.0343 9.3876 9.3876 9.5102 9.5102 9.9837 9.9837 10.5339 10.5339 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 0.6462 0.6462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1559 ( 7811 PWs) bands (ev): -69.4256 -69.4256 -69.4230 -69.4230 -39.2086 -39.2086 -39.1946 -39.1946 -38.0390 -38.0390 -38.0240 -38.0240 -37.9671 -37.9671 -37.9519 -37.9519 -2.0595 -2.0595 -1.6348 -1.6348 1.5995 1.5995 1.6801 1.6801 1.9319 1.9319 1.9963 1.9963 2.0481 2.0481 3.8674 3.8674 4.5612 4.5612 5.6448 5.6448 5.9204 5.9204 6.7157 6.7157 7.2032 7.2032 7.7993 7.7993 8.1507 8.1507 8.2682 8.2682 8.5624 8.5624 8.7778 8.7778 9.1121 9.1121 9.3441 9.3441 9.5810 9.5810 10.0882 10.0882 10.4264 10.4264 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 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0425 ev ! total energy = -598.77108457 Ry Harris-Foulkes estimate = -598.77108458 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -356.99809281 Ry hartree contribution = 206.14184828 Ry xc contribution = -115.27821839 Ry ewald contribution = -332.63605449 Ry smearing contrib. (-TS) = -0.00056717 Ry convergence has been achieved in 11 iterations Writing output data file Mn2ZnAs2.save init_run : 1.68s CPU 1.76s WALL ( 1 calls) electrons : 50.13s CPU 50.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.39s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 43.49s CPU 44.11s WALL ( 11 calls) sum_band : 6.00s CPU 6.08s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.59s CPU 0.61s WALL ( 12 calls) mix_rho : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.21s WALL ( 644 calls) cegterg : 41.15s CPU 41.64s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.46s WALL ( 308 calls) addusdens : 0.29s CPU 0.30s WALL ( 11 calls) Called by *egterg: h_psi : 26.56s CPU 26.97s WALL ( 1308 calls) s_psi : 1.16s CPU 1.09s WALL ( 1308 calls) g_psi : 0.05s CPU 0.09s WALL ( 972 calls) cdiaghg : 8.78s CPU 8.88s WALL ( 1280 calls) cegterg:over : 1.78s CPU 1.78s WALL ( 972 calls) cegterg:upda : 1.64s CPU 1.62s WALL ( 972 calls) cegterg:last : 0.48s CPU 0.53s WALL ( 308 calls) cdiaghg:chol : 0.57s CPU 0.52s WALL ( 1280 calls) cdiaghg:inve : 0.30s CPU 0.33s WALL ( 1280 calls) cdiaghg:para : 0.50s CPU 0.55s WALL ( 2560 calls) Called by h_psi: h_psi:vloc : 23.09s CPU 23.40s WALL ( 1308 calls) h_psi:vnl : 3.35s CPU 3.43s WALL ( 1308 calls) add_vuspsi : 1.60s CPU 1.69s WALL ( 1308 calls) General routines calbec : 2.28s CPU 2.32s WALL ( 1616 calls) fft : 0.08s CPU 0.07s WALL ( 224 calls) fftw : 26.24s CPU 26.42s WALL ( 243532 calls) Parallel routines fft_scatter : 9.17s CPU 9.23s WALL ( 243756 calls) PWSCF : 55.38s CPU 58.79s WALL This run was terminated on: 20:28:56 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=