Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:31:41 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 62 62 17 1934 1934 283 Max 63 63 19 1939 1939 284 Sum 2245 2245 637 69695 69695 10201 bravais-lattice index = 14 lattice parameter (alat) = 10.1138 a.u. unit-cell volume = 721.8353 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 98.00 number of Kohn-Sham states= 118 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)= 10.113813 celldm(2)= 1.000000 celldm(3)= 0.805680 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 0.805680 ) 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 1.241187 ) 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4028401 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4028401 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4028401 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4028401 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4028401 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4028401 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4028401 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4028401 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4028401 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4028401 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4028401 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4028401 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2482375), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4964750), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2482375), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4964750), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2482375), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4964750), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2482375), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4964750), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2482375), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4964750), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 69695 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 486, 118) NL pseudopotentials 0.86 Mb ( 243, 232) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1936) G-vector shells 0.01 Mb ( 895) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.50 Mb ( 486, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.84 Mb ( 232, 2, 118) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 97.99547, renormalised to 98.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 40.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 11.3 secs total energy = -1251.27770372 Ry Harris-Foulkes estimate = -1253.29483713 Ry estimated scf accuracy < 2.56826333 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 3.8 total cpu time spent up to now is 21.4 secs total energy = -1250.82131940 Ry Harris-Foulkes estimate = -1254.11819542 Ry estimated scf accuracy < 8.68397580 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 3.1 total cpu time spent up to now is 29.0 secs total energy = -1252.47656036 Ry Harris-Foulkes estimate = -1252.65444224 Ry estimated scf accuracy < 0.49225771 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 2.9 total cpu time spent up to now is 35.9 secs total energy = -1252.54983168 Ry Harris-Foulkes estimate = -1252.56052312 Ry estimated scf accuracy < 0.02604811 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 4.5 total cpu time spent up to now is 43.8 secs total energy = -1252.55660455 Ry Harris-Foulkes estimate = -1252.55688964 Ry estimated scf accuracy < 0.00074831 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 5.6 total cpu time spent up to now is 54.1 secs total energy = -1252.55688381 Ry Harris-Foulkes estimate = -1252.55696099 Ry estimated scf accuracy < 0.00027305 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-07, avg # of iterations = 1.9 total cpu time spent up to now is 59.6 secs total energy = -1252.55688721 Ry Harris-Foulkes estimate = -1252.55691024 Ry estimated scf accuracy < 0.00005634 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-08, avg # of iterations = 3.7 total cpu time spent up to now is 67.3 secs total energy = -1252.55690522 Ry Harris-Foulkes estimate = -1252.55690774 Ry estimated scf accuracy < 0.00001090 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.6 total cpu time spent up to now is 73.2 secs total energy = -1252.55690530 Ry Harris-Foulkes estimate = -1252.55690594 Ry estimated scf accuracy < 0.00000209 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 4.0 total cpu time spent up to now is 80.8 secs total energy = -1252.55690576 Ry Harris-Foulkes estimate = -1252.55690576 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 3.3 total cpu time spent up to now is 87.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8729 PWs) bands (ev): -63.6108 -63.6108 -63.5670 -63.5670 -63.5649 -63.5649 -63.5649 -63.5649 -63.5443 -63.5443 -63.5443 -63.5443 -33.3879 -33.3879 -33.3873 -33.3873 -33.3580 -33.3580 -33.3423 -33.3423 -33.3352 -33.3352 -33.2173 -33.2173 -32.2532 -32.2532 -32.2230 -32.2230 -32.2037 -32.2037 -32.1985 -32.1985 -32.1792 -32.1792 -32.1449 -32.1449 -32.1198 -32.1198 -32.1156 -32.1156 -32.0247 -32.0247 -32.0069 -32.0069 -31.9982 -31.9982 -31.9941 -31.9941 3.9565 3.9565 6.5312 6.5312 11.0581 11.0581 11.1863 11.1863 11.2256 11.2256 11.3795 11.3795 11.4094 11.4094 11.5164 11.5164 11.8960 11.8960 12.3968 12.3968 12.4123 12.4123 12.8225 12.8225 12.8351 12.8351 12.9654 12.9654 13.2655 13.2655 13.3261 13.3261 13.9029 13.9029 14.0406 14.0406 14.0863 14.0863 14.1034 14.1034 14.1168 14.1168 15.0948 15.0948 15.0952 15.0952 15.2118 15.2118 15.2692 15.2692 15.3216 15.3216 15.3698 15.3698 15.4945 15.4945 15.5496 15.5496 15.5614 15.5614 15.8549 15.8549 16.3662 16.3662 16.4429 16.4429 16.5194 16.5194 16.8582 16.8582 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 0.9864 0.9864 0.9860 0.9860 0.0131 0.0131 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 0.0000 0.2482 ( 8711 PWs) bands (ev): -63.6097 -63.6097 -63.5673 -63.5673 -63.5636 -63.5636 -63.5636 -63.5636 -63.5430 -63.5430 -63.5430 -63.5430 -33.3842 -33.3842 -33.3842 -33.3842 -33.3472 -33.3472 -33.3442 -33.3442 -33.3422 -33.3422 -33.2306 -33.2306 -32.2494 -32.2494 -32.2232 -32.2232 -32.2221 -32.2221 -32.1888 -32.1888 -32.1720 -32.1720 -32.1332 -32.1332 -32.1217 -32.1217 -32.1024 -32.1024 -32.0292 -32.0292 -32.0110 -32.0110 -32.0107 -32.0107 -31.9937 -31.9937 4.2327 4.2327 6.3852 6.3852 10.8720 10.8720 10.9411 10.9411 11.2773 11.2773 11.3175 11.3175 11.6317 11.6317 11.6549 11.6549 11.7719 11.7719 12.5363 12.5363 12.5516 12.5516 12.6996 12.6996 12.7067 12.7067 12.9906 12.9906 13.2461 13.2461 13.9320 13.9320 13.9330 13.9330 14.0598 14.0598 14.1098 14.1098 14.1652 14.1652 14.1866 14.1866 14.9962 14.9962 15.0054 15.0054 15.0404 15.0404 15.0420 15.0420 15.1620 15.1620 15.4096 15.4096 15.4200 15.4200 15.4969 15.4969 15.5191 15.5191 15.8098 15.8098 16.1521 16.1521 16.3838 16.3838 16.4990 16.4990 16.6551 16.6551 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 0.9997 0.9997 0.9997 0.9997 0.3414 0.3414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4965 ( 8705 PWs) bands (ev): -63.5961 -63.5961 -63.5797 -63.5797 -63.5559 -63.5559 -63.5559 -63.5559 -63.5500 -63.5500 -63.5500 -63.5500 -33.3744 -33.3744 -33.3739 -33.3739 -33.3596 -33.3596 -33.3583 -33.3583 -33.3087 -33.3087 -33.2654 -33.2654 -32.2499 -32.2499 -32.2429 -32.2429 -32.2044 -32.2044 -32.1799 -32.1799 -32.1658 -32.1658 -32.1401 -32.1401 -32.0998 -32.0998 -32.0695 -32.0695 -32.0541 -32.0541 -32.0421 -32.0421 -32.0060 -32.0060 -31.9962 -31.9962 4.9696 4.9696 5.8407 5.8407 10.2069 10.2069 10.2686 10.2686 11.5748 11.5748 11.6023 11.6023 11.9374 11.9374 11.9381 11.9381 12.5130 12.5130 12.6413 12.6413 12.6925 12.6925 12.8252 12.8252 12.8455 12.8455 13.0581 13.0581 13.2844 13.2844 13.6281 13.6281 13.6382 13.6382 13.8544 13.8544 13.8798 13.8798 13.9169 13.9169 14.6782 14.6782 14.8812 14.8812 14.8945 14.8945 14.9235 14.9235 14.9463 14.9463 15.1979 15.1979 15.4230 15.4230 15.4669 15.4669 15.4838 15.4838 15.6033 15.6033 15.6177 15.6177 15.6272 15.6272 16.4037 16.4037 16.4403 16.4403 16.4489 16.4489 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 0.0357 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8745 PWs) bands (ev): -63.6124 -63.6124 -63.5718 -63.5718 -63.5670 -63.5670 -63.5636 -63.5636 -63.5440 -63.5440 -63.5428 -63.5428 -33.3875 -33.3875 -33.3844 -33.3844 -33.3594 -33.3594 -33.3380 -33.3380 -33.3289 -33.3289 -33.2242 -33.2242 -32.2503 -32.2503 -32.2145 -32.2145 -32.2035 -32.2035 -32.1880 -32.1880 -32.1734 -32.1734 -32.1502 -32.1502 -32.1209 -32.1209 -32.1127 -32.1127 -32.0307 -32.0307 -32.0168 -32.0168 -32.0123 -32.0123 -31.9960 -31.9960 4.1964 4.1964 6.4070 6.4070 10.1665 10.1665 10.4808 10.4808 11.1767 11.1767 11.3435 11.3435 11.9238 11.9238 11.9598 11.9598 12.3197 12.3197 12.3362 12.3362 12.5271 12.5271 12.5881 12.5881 12.9129 12.9129 13.0006 13.0006 13.2366 13.2366 13.5205 13.5205 13.8956 13.8956 14.0383 14.0383 14.0976 14.0976 14.1128 14.1128 14.2311 14.2311 14.8448 14.8448 15.0670 15.0670 15.1865 15.1865 15.2348 15.2348 15.2445 15.2445 15.4003 15.4003 15.4672 15.4672 15.5562 15.5562 15.7210 15.7210 15.9245 15.9245 16.1507 16.1507 16.2905 16.2905 16.4094 16.4094 16.8507 16.8507 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 0.9982 0.9982 0.0791 0.0791 0.0025 0.0025 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2482 ( 8726 PWs) bands (ev): -63.6065 -63.6065 -63.5683 -63.5683 -63.5657 -63.5657 -63.5641 -63.5641 -63.5467 -63.5467 -63.5441 -63.5441 -33.3841 -33.3841 -33.3797 -33.3797 -33.3476 -33.3476 -33.3433 -33.3433 -33.3352 -33.3352 -33.2371 -33.2371 -32.2444 -32.2444 -32.2184 -32.2184 -32.2150 -32.2150 -32.1855 -32.1855 -32.1654 -32.1654 -32.1383 -32.1383 -32.1208 -32.1208 -32.1018 -32.1018 -32.0348 -32.0348 -32.0237 -32.0237 -32.0138 -32.0138 -32.0027 -32.0027 4.4628 4.4628 6.3369 6.3369 10.1514 10.1514 10.6987 10.6987 10.8083 10.8083 11.3128 11.3128 11.8686 11.8686 12.0572 12.0572 12.1291 12.1291 12.2086 12.2086 12.4687 12.4687 12.7183 12.7183 12.9800 12.9800 13.1304 13.1304 13.2853 13.2853 13.8707 13.8707 13.8929 13.8929 13.9152 13.9152 14.0834 14.0834 14.1071 14.1071 14.2200 14.2200 14.8830 14.8830 14.9734 14.9734 15.0337 15.0337 15.1134 15.1134 15.1991 15.1991 15.4364 15.4364 15.4697 15.4697 15.5221 15.5221 15.5416 15.5416 15.9149 15.9149 16.0877 16.0877 16.1597 16.1597 16.3524 16.3524 16.7803 16.7803 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 0.9998 0.9998 0.9486 0.9486 0.0329 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4965 ( 8717 PWs) bands (ev): -63.5947 -63.5947 -63.5796 -63.5796 -63.5593 -63.5593 -63.5582 -63.5582 -63.5512 -63.5512 -63.5491 -63.5491 -33.3736 -33.3736 -33.3679 -33.3679 -33.3578 -33.3578 -33.3515 -33.3515 -33.3129 -33.3129 -33.2710 -33.2710 -32.2424 -32.2424 -32.2354 -32.2354 -32.2012 -32.2012 -32.1756 -32.1756 -32.1630 -32.1630 -32.1393 -32.1393 -32.1037 -32.1037 -32.0713 -32.0713 -32.0591 -32.0591 -32.0453 -32.0453 -32.0157 -32.0157 -32.0059 -32.0059 5.1632 5.1632 5.9427 5.9427 9.9287 9.9287 10.1510 10.1510 11.2641 11.2641 11.3346 11.3346 11.7708 11.7708 11.9560 11.9560 12.3207 12.3207 12.5443 12.5443 12.6509 12.6509 12.9709 12.9709 13.1424 13.1424 13.1788 13.1788 13.2125 13.2125 13.5414 13.5414 13.5639 13.5639 13.7491 13.7491 13.8225 13.8225 13.9250 13.9250 14.6330 14.6330 14.8709 14.8709 14.9226 14.9226 15.0824 15.0824 15.1101 15.1101 15.3631 15.3631 15.3932 15.3932 15.4091 15.4091 15.4994 15.4994 15.5963 15.5963 15.6147 15.6147 15.9289 15.9289 16.1613 16.1613 16.4066 16.4066 16.4597 16.4597 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 0.9945 0.9945 0.9592 0.9592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8707 PWs) bands (ev): -63.6042 -63.6042 -63.5761 -63.5761 -63.5652 -63.5652 -63.5557 -63.5557 -63.5480 -63.5480 -63.5410 -63.5410 -33.3874 -33.3874 -33.3769 -33.3769 -33.3642 -33.3642 -33.3347 -33.3347 -33.3109 -33.3109 -33.2388 -33.2388 -32.2445 -32.2445 -32.2072 -32.2072 -32.1925 -32.1925 -32.1775 -32.1775 -32.1655 -32.1655 -32.1437 -32.1437 -32.1204 -32.1204 -32.1123 -32.1123 -32.0461 -32.0461 -32.0435 -32.0435 -32.0285 -32.0285 -31.9983 -31.9983 4.8073 4.8073 5.9241 5.9241 9.4607 9.4607 10.0116 10.0116 11.1576 11.1576 11.4551 11.4551 11.8627 11.8627 11.9609 11.9609 12.1006 12.1006 12.6466 12.6466 12.6531 12.6531 13.0396 13.0396 13.0525 13.0525 13.1269 13.1269 13.1405 13.1405 13.8857 13.8857 13.9570 13.9570 14.0414 14.0414 14.0896 14.0896 14.1994 14.1994 14.5813 14.5813 14.6207 14.6207 14.7763 14.7763 15.0603 15.0603 15.0853 15.0853 15.2198 15.2198 15.2326 15.2326 15.2743 15.2743 15.4684 15.4684 15.5242 15.5242 15.6001 15.6001 16.2368 16.2368 16.3570 16.3570 16.9095 16.9095 17.0917 17.0917 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 0.9989 0.9989 0.9932 0.9932 0.0073 0.0073 0.0029 0.0029 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 k = 0.0000 0.4619 0.2482 ( 8730 PWs) bands (ev): -63.5995 -63.5995 -63.5748 -63.5748 -63.5644 -63.5644 -63.5608 -63.5608 -63.5522 -63.5522 -63.5460 -63.5460 -33.3837 -33.3837 -33.3685 -33.3685 -33.3562 -33.3562 -33.3407 -33.3407 -33.3175 -33.3175 -33.2511 -33.2511 -32.2363 -32.2363 -32.2123 -32.2123 -32.1999 -32.1999 -32.1791 -32.1791 -32.1542 -32.1542 -32.1395 -32.1395 -32.1184 -32.1184 -32.1034 -32.1034 -32.0522 -32.0522 -32.0459 -32.0459 -32.0248 -32.0248 -32.0104 -32.0104 5.0370 5.0370 6.0204 6.0204 9.4606 9.4606 10.2635 10.2635 10.6043 10.6043 11.3369 11.3369 11.9306 11.9306 12.0163 12.0163 12.0663 12.0663 12.2178 12.2178 12.8507 12.8507 12.9562 12.9562 13.1039 13.1039 13.2586 13.2586 13.2853 13.2853 13.6998 13.6998 13.8625 13.8625 14.0021 14.0021 14.1084 14.1084 14.2396 14.2396 14.4476 14.4476 14.5657 14.5657 14.7458 14.7458 14.8870 14.8870 15.0137 15.0137 15.1241 15.1241 15.3471 15.3471 15.4245 15.4245 15.5161 15.5161 15.5512 15.5512 15.6170 15.6170 16.0018 16.0018 16.3175 16.3175 16.3870 16.3870 16.9884 16.9884 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 0.8934 0.8934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4965 ( 8721 PWs) bands (ev): -63.5866 -63.5866 -63.5741 -63.5741 -63.5657 -63.5657 -63.5594 -63.5594 -63.5584 -63.5584 -63.5500 -63.5500 -33.3725 -33.3725 -33.3572 -33.3572 -33.3527 -33.3527 -33.3378 -33.3378 -33.3215 -33.3215 -33.2834 -33.2834 -32.2297 -32.2297 -32.2234 -32.2234 -32.1926 -32.1926 -32.1640 -32.1640 -32.1602 -32.1602 -32.1376 -32.1376 -32.1107 -32.1107 -32.0773 -32.0773 -32.0703 -32.0703 -32.0513 -32.0513 -32.0309 -32.0309 -32.0218 -32.0218 5.6037 5.6037 6.0528 6.0528 9.3367 9.3367 9.7382 9.7382 10.9504 10.9504 11.3828 11.3828 11.7615 11.7615 11.7816 11.7816 11.9908 11.9908 12.1957 12.1957 12.9383 12.9383 13.0916 13.0916 13.1238 13.1238 13.2848 13.2848 13.3638 13.3638 13.5267 13.5267 13.6464 13.6464 13.8173 13.8173 13.9151 13.9151 13.9809 13.9809 14.5950 14.5950 14.7321 14.7321 14.8918 14.8918 14.9923 14.9923 15.0752 15.0752 15.1046 15.1046 15.2331 15.2331 15.2584 15.2584 15.5651 15.5651 15.6187 15.6187 15.7285 15.7285 15.8353 15.8353 15.8871 15.8871 16.4401 16.4401 16.4812 16.4812 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 0.9967 0.9967 0.9723 0.9723 0.0028 0.0028 0.0004 0.0004 0.0000 0.0000 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 ( 8742 PWs) bands (ev): -63.6078 -63.6078 -63.5764 -63.5764 -63.5690 -63.5690 -63.5580 -63.5580 -63.5468 -63.5468 -63.5435 -63.5435 -33.3853 -33.3853 -33.3809 -33.3809 -33.3644 -33.3644 -33.3302 -33.3302 -33.3187 -33.3187 -33.2353 -33.2353 -32.2459 -32.2459 -32.2031 -32.2031 -32.2000 -32.2000 -32.1782 -32.1782 -32.1688 -32.1688 -32.1470 -32.1470 -32.1201 -32.1201 -32.1123 -32.1123 -32.0399 -32.0399 -32.0372 -32.0372 -32.0264 -32.0264 -31.9994 -31.9994 4.6341 4.6341 6.1059 6.1059 9.3211 9.3211 10.2935 10.2935 11.3596 11.3596 11.4313 11.4313 11.7133 11.7133 11.9957 11.9957 12.0888 12.0888 12.6044 12.6044 12.6564 12.6564 12.9671 12.9671 13.0298 13.0298 13.0390 13.0390 13.1464 13.1464 13.8511 13.8511 13.8998 13.8998 14.0313 14.0313 14.0435 14.0435 14.1786 14.1786 14.4351 14.4351 14.6341 14.6341 14.7811 14.7811 15.0792 15.0792 15.2322 15.2322 15.2698 15.2698 15.3481 15.3481 15.3951 15.3951 15.4098 15.4098 15.5063 15.5063 15.9423 15.9423 16.0307 16.0307 16.3570 16.3570 16.7664 16.7664 16.8764 16.8764 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 0.9956 0.9956 0.0030 0.0030 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 k = 0.2000 0.3464 0.2482 ( 8716 PWs) bands (ev): -63.6011 -63.6011 -63.5714 -63.5714 -63.5669 -63.5669 -63.5595 -63.5595 -63.5479 -63.5479 -63.5458 -63.5458 -33.3817 -33.3817 -33.3745 -33.3745 -33.3550 -33.3550 -33.3352 -33.3352 -33.3253 -33.3253 -33.2477 -33.2477 -32.2378 -32.2378 -32.2118 -32.2118 -32.2042 -32.2042 -32.1813 -32.1813 -32.1565 -32.1565 -32.1396 -32.1396 -32.1204 -32.1204 -32.1022 -32.1022 -32.0477 -32.0477 -32.0377 -32.0377 -32.0233 -32.0233 -32.0115 -32.0115 4.8769 4.8769 6.1527 6.1527 9.5948 9.5948 10.0270 10.0270 10.9044 10.9044 11.4945 11.4945 11.8178 11.8178 11.9979 11.9979 12.1092 12.1092 12.1527 12.1527 12.7296 12.7296 13.0346 13.0346 13.0525 13.0525 13.2672 13.2672 13.2848 13.2848 13.7191 13.7191 13.9135 13.9135 13.9372 13.9372 14.0463 14.0463 14.1452 14.1452 14.3503 14.3503 14.6190 14.6190 14.7811 14.7811 15.0543 15.0543 15.1145 15.1145 15.1483 15.1483 15.3952 15.3952 15.4874 15.4874 15.5121 15.5121 15.5575 15.5575 15.8771 15.8771 16.0129 16.0129 16.1669 16.1669 16.2689 16.2689 16.9973 16.9973 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 0.9993 0.9993 0.9445 0.9445 0.5870 0.5870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4965 ( 8718 PWs) bands (ev): -63.5878 -63.5878 -63.5754 -63.5754 -63.5637 -63.5637 -63.5595 -63.5595 -63.5554 -63.5554 -63.5510 -63.5510 -33.3712 -33.3712 -33.3631 -33.3631 -33.3512 -33.3512 -33.3411 -33.3411 -33.3201 -33.3201 -33.2803 -33.2803 -32.2336 -32.2336 -32.2227 -32.2227 -32.1970 -32.1970 -32.1663 -32.1663 -32.1611 -32.1611 -32.1384 -32.1384 -32.1088 -32.1088 -32.0773 -32.0773 -32.0641 -32.0641 -32.0492 -32.0492 -32.0293 -32.0293 -32.0198 -32.0198 5.4903 5.4903 6.0514 6.0514 9.5995 9.5995 9.8309 9.8309 10.6092 10.6092 11.4670 11.4670 11.6172 11.6172 11.8307 11.8307 12.2863 12.2863 12.3835 12.3835 12.8066 12.8066 13.1063 13.1063 13.1183 13.1183 13.2634 13.2634 13.3205 13.3205 13.4402 13.4402 13.6610 13.6610 13.8185 13.8185 13.9063 13.9063 13.9605 13.9605 14.4076 14.4076 14.8416 14.8416 14.8917 14.8917 15.1232 15.1232 15.1653 15.1653 15.2223 15.2223 15.2739 15.2739 15.3499 15.3499 15.5129 15.5129 15.5873 15.5873 15.7342 15.7342 15.8503 15.8503 16.1042 16.1042 16.2399 16.2399 16.3964 16.3964 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 0.8995 0.8995 0.2896 0.2896 0.0061 0.0061 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 k = 0.2000 0.5774-0.0000 ( 8706 PWs) bands (ev): -63.6013 -63.6013 -63.5771 -63.5771 -63.5672 -63.5672 -63.5542 -63.5542 -63.5481 -63.5481 -63.5423 -63.5423 -33.3834 -33.3834 -33.3753 -33.3753 -33.3720 -33.3720 -33.3246 -33.3246 -33.3103 -33.3103 -33.2443 -33.2443 -32.2429 -32.2429 -32.1998 -32.1998 -32.1903 -32.1903 -32.1778 -32.1778 -32.1683 -32.1683 -32.1377 -32.1377 -32.1173 -32.1173 -32.1097 -32.1097 -32.0603 -32.0603 -32.0434 -32.0434 -32.0337 -32.0337 -32.0023 -32.0023 5.1699 5.1699 5.6502 5.6502 8.8430 8.8430 10.4864 10.4864 11.0981 11.0981 11.6225 11.6225 11.6688 11.6688 11.7304 11.7304 12.1917 12.1917 12.4447 12.4447 12.8543 12.8543 13.0503 13.0503 13.1085 13.1085 13.3533 13.3533 13.3809 13.3809 13.9066 13.9066 13.9266 13.9266 13.9970 13.9970 14.0788 14.0788 14.2174 14.2174 14.2415 14.2415 14.6526 14.6526 14.7317 14.7317 15.0860 15.0860 15.1139 15.1139 15.2020 15.2020 15.3288 15.3288 15.3764 15.3764 15.4070 15.4070 15.4847 15.4847 15.5112 15.5112 15.9775 15.9775 16.3357 16.3357 16.9592 16.9592 17.2246 17.2246 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 0.9928 0.9928 0.9468 0.9468 0.0267 0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2482 ( 8719 PWs) bands (ev): -63.5980 -63.5980 -63.5751 -63.5751 -63.5674 -63.5674 -63.5571 -63.5571 -63.5503 -63.5503 -63.5462 -63.5462 -33.3796 -33.3796 -33.3686 -33.3686 -33.3628 -33.3628 -33.3304 -33.3304 -33.3168 -33.3168 -33.2565 -33.2565 -32.2337 -32.2337 -32.2080 -32.2080 -32.1938 -32.1938 -32.1822 -32.1822 -32.1540 -32.1540 -32.1321 -32.1321 -32.1196 -32.1196 -32.1021 -32.1021 -32.0643 -32.0643 -32.0430 -32.0430 -32.0306 -32.0306 -32.0164 -32.0164 5.3690 5.3690 5.7975 5.7975 9.1338 9.1338 10.2059 10.2059 10.5404 10.5404 11.6134 11.6134 11.6301 11.6301 11.9590 11.9590 12.1353 12.1353 12.2525 12.2525 12.9032 12.9032 13.0714 13.0714 13.2097 13.2097 13.3881 13.3881 13.4152 13.4152 13.6649 13.6649 13.8515 13.8515 13.9008 13.9008 14.1131 14.1131 14.2140 14.2140 14.3050 14.3050 14.5534 14.5534 14.5823 14.5823 14.9853 14.9853 15.0130 15.0130 15.2162 15.2162 15.4269 15.4269 15.4448 15.4448 15.4727 15.4727 15.5371 15.5371 15.6168 15.6168 15.9781 15.9781 16.0743 16.0743 16.6755 16.6755 16.8586 16.8586 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 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4965 ( 8702 PWs) bands (ev): -63.5824 -63.5824 -63.5694 -63.5694 -63.5644 -63.5644 -63.5635 -63.5635 -63.5571 -63.5571 -63.5515 -63.5515 -33.3694 -33.3694 -33.3617 -33.3617 -33.3413 -33.3413 -33.3352 -33.3352 -33.3261 -33.3261 -33.2885 -33.2885 -32.2289 -32.2289 -32.2121 -32.2121 -32.1932 -32.1932 -32.1649 -32.1649 -32.1550 -32.1550 -32.1395 -32.1395 -32.1097 -32.1097 -32.0852 -32.0852 -32.0642 -32.0642 -32.0519 -32.0519 -32.0380 -32.0380 -32.0303 -32.0303 5.8207 5.8207 6.0243 6.0243 9.3982 9.3982 9.6479 9.6479 10.2137 10.2137 11.2011 11.2011 11.9405 11.9405 11.9641 11.9641 12.0166 12.0166 12.2671 12.2671 13.0255 13.0255 13.0541 13.0541 13.1461 13.1461 13.1817 13.1817 13.4140 13.4140 13.5356 13.5356 13.7551 13.7551 13.8343 13.8343 13.9809 13.9809 14.1053 14.1053 14.3311 14.3311 14.7006 14.7006 14.8901 14.8901 14.8989 14.8989 15.0813 15.0813 15.1964 15.1964 15.2153 15.2153 15.3609 15.3609 15.5612 15.5612 15.6033 15.6033 15.7142 15.7142 15.8799 15.8799 15.9268 15.9268 16.2542 16.2542 16.4162 16.4162 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 0.9949 0.9949 0.0396 0.0396 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 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 15.1531 ev ! total energy = -1252.55690576 Ry Harris-Foulkes estimate = -1252.55690576 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -648.99512318 Ry hartree contribution = 368.26515197 Ry xc contribution = -149.29220523 Ry ewald contribution = -822.53399623 Ry smearing contrib. (-TS) = -0.00073309 Ry convergence has been achieved in 11 iterations Writing output data file Mn3Ge.save init_run : 2.28s CPU 2.36s WALL ( 1 calls) electrons : 82.79s CPU 85.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.12s CPU 2.16s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 73.22s CPU 75.36s WALL ( 11 calls) sum_band : 8.82s CPU 8.90s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 12 calls) v_h : 0.02s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.66s CPU 0.69s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 345 calls) cegterg : 70.40s CPU 72.47s WALL ( 165 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.08s WALL ( 165 calls) addusdens : 0.06s CPU 0.06s WALL ( 11 calls) Called by *egterg: h_psi : 44.75s CPU 45.31s WALL ( 755 calls) s_psi : 1.83s CPU 1.78s WALL ( 755 calls) g_psi : 0.09s CPU 0.10s WALL ( 575 calls) cdiaghg : 16.85s CPU 17.06s WALL ( 740 calls) cegterg:over : 3.24s CPU 3.28s WALL ( 575 calls) cegterg:upda : 2.86s CPU 2.83s WALL ( 575 calls) cegterg:last : 0.98s CPU 0.98s WALL ( 165 calls) cdiaghg:chol : 1.10s CPU 1.04s WALL ( 740 calls) cdiaghg:inve : 0.73s CPU 0.77s WALL ( 740 calls) cdiaghg:para : 1.33s CPU 1.44s WALL ( 1480 calls) Called by h_psi: h_psi:vloc : 37.90s CPU 38.31s WALL ( 755 calls) h_psi:vnl : 6.71s CPU 6.85s WALL ( 755 calls) add_vuspsi : 3.47s CPU 3.59s WALL ( 755 calls) General routines calbec : 4.37s CPU 4.43s WALL ( 920 calls) fft : 0.07s CPU 0.07s WALL ( 224 calls) fftw : 42.49s CPU 42.96s WALL ( 253084 calls) Parallel routines fft_scatter : 13.55s CPU 13.89s WALL ( 253308 calls) PWSCF : 1m27.98s CPU 1m31.86s WALL This run was terminated on: 18:33:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=