Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:25:10 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 54 54 15 3214 3214 465 Max 55 55 16 3223 3223 470 Sum 1957 1957 547 115757 115757 16805 bravais-lattice index = 14 lattice parameter (alat) = 9.4392 a.u. unit-cell volume = 1197.5674 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 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)= 9.439181 celldm(2)= 1.000000 celldm(3)= 1.644244 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 1.644244 ) 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 0.608182 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 Hf 12.00 178.49000 Hf( 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 ) ( -0.8221221 ) 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 ) ( 0.8221221 ) 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 ) ( -0.8221221 ) 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 ) ( -0.8221221 ) 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 ) ( 0.8221221 ) 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 ) ( 0.8221221 ) 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 ) ( 0.8221221 ) 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 ) ( -0.8221221 ) 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 ) ( 0.8221221 ) 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 ) ( 0.8221221 ) 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 ) ( -0.8221221 ) 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 ) ( -0.8221221 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2027274), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2027274), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2027274), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2027274), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2027274), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2027274), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2027274), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 115757 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.55 Mb ( 828, 202) NL pseudopotentials 2.58 Mb ( 414, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3216) G-vector shells 0.01 Mb ( 1466) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.21 Mb ( 828, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 2.52 Mb ( 408, 2, 202) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 167.98858, renormalised to 168.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 78.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 30.2 secs total energy = -2136.97453819 Ry Harris-Foulkes estimate = -2141.03116175 Ry estimated scf accuracy < 5.15058107 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 58.9 secs total energy = -2132.46124122 Ry Harris-Foulkes estimate = -2147.13100500 Ry estimated scf accuracy < 57.45942776 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 4.8 total cpu time spent up to now is 88.3 secs total energy = -2138.03791880 Ry Harris-Foulkes estimate = -2140.56441645 Ry estimated scf accuracy < 14.82653996 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 4.1 total cpu time spent up to now is 106.4 secs total energy = -2138.74062931 Ry Harris-Foulkes estimate = -2141.09828687 Ry estimated scf accuracy < 22.69829106 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 4.1 total cpu time spent up to now is 124.4 secs total energy = -2139.69370945 Ry Harris-Foulkes estimate = -2139.73946944 Ry estimated scf accuracy < 0.17288506 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 6.4 total cpu time spent up to now is 152.2 secs total energy = -2139.72669983 Ry Harris-Foulkes estimate = -2139.73481926 Ry estimated scf accuracy < 0.03408256 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 2.2 total cpu time spent up to now is 166.9 secs total energy = -2139.72805687 Ry Harris-Foulkes estimate = -2139.72924131 Ry estimated scf accuracy < 0.00653606 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-06, avg # of iterations = 5.6 total cpu time spent up to now is 190.1 secs total energy = -2139.72888563 Ry Harris-Foulkes estimate = -2139.72917158 Ry estimated scf accuracy < 0.00137824 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 2.1 total cpu time spent up to now is 204.9 secs total energy = -2139.72897106 Ry Harris-Foulkes estimate = -2139.72898528 Ry estimated scf accuracy < 0.00011664 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-08, avg # of iterations = 5.3 total cpu time spent up to now is 226.0 secs total energy = -2139.72899080 Ry Harris-Foulkes estimate = -2139.72899178 Ry estimated scf accuracy < 0.00000629 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 3.6 total cpu time spent up to now is 244.1 secs total energy = -2139.72899127 Ry Harris-Foulkes estimate = -2139.72899168 Ry estimated scf accuracy < 0.00000101 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-10, avg # of iterations = 4.6 total cpu time spent up to now is 265.6 secs total energy = -2139.72899152 Ry Harris-Foulkes estimate = -2139.72899158 Ry estimated scf accuracy < 0.00000023 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 2.1 total cpu time spent up to now is 280.7 secs total energy = -2139.72899154 Ry Harris-Foulkes estimate = -2139.72899154 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 4.7 total cpu time spent up to now is 301.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14475 PWs) bands (ev): -61.6252 -61.6252 -61.6126 -61.6126 -61.5351 -61.5351 -61.5351 -61.5351 -61.5310 -61.5310 -61.5310 -61.5310 -61.5072 -61.5072 -61.4958 -61.4958 -44.2634 -44.2634 -44.2483 -44.2483 -44.2157 -44.2157 -44.2003 -44.2003 -31.4271 -31.4271 -31.4100 -31.4100 -31.3682 -31.3682 -31.3639 -31.3639 -31.3406 -31.3406 -31.2775 -31.2775 -31.2230 -31.2230 -31.1625 -31.1625 -30.2841 -30.2841 -30.2795 -30.2795 -30.2133 -30.2133 -30.2082 -30.2082 -30.1944 -30.1944 -30.1791 -30.1791 -30.1073 -30.1073 -30.0861 -30.0861 -30.0523 -30.0523 -30.0317 -30.0317 -29.9779 -29.9779 -29.9610 -29.9610 -29.9499 -29.9499 -29.9358 -29.9358 -29.9212 -29.9212 -29.9206 -29.9206 -18.6648 -18.6648 -18.6187 -18.6187 -18.5244 -18.5244 -18.4743 -18.4743 -11.0905 -11.0905 -11.0559 -11.0559 -11.0521 -11.0521 -10.9129 -10.9129 -10.8313 -10.8313 -10.6863 -10.6863 -10.6861 -10.6861 -10.6481 -10.6481 9.4706 9.4706 11.9120 11.9120 11.9955 11.9955 13.1219 13.1219 13.4911 13.4911 13.6381 13.6381 13.7639 13.7639 13.7714 13.7714 13.9119 13.9119 13.9191 13.9191 14.3209 14.3209 14.3786 14.3786 14.6517 14.6517 14.7422 14.7422 15.0372 15.0372 15.0715 15.0715 15.0955 15.0955 15.1560 15.1560 15.2339 15.2339 15.4231 15.4231 15.4233 15.4233 15.4983 15.4983 15.5965 15.5965 16.0412 16.0412 16.2198 16.2198 16.2313 16.2313 16.3461 16.3461 16.3794 16.3794 16.5540 16.5540 16.8043 16.8043 17.1105 17.1105 17.1451 17.1451 17.1853 17.1853 17.2363 17.2363 17.2898 17.2898 17.2924 17.2924 17.3930 17.3930 17.3945 17.3945 17.4542 17.4542 17.4695 17.4695 17.4768 17.4768 17.5525 17.5525 17.6742 17.6742 17.6768 17.6768 17.7209 17.7209 18.0472 18.0472 18.0930 18.0930 18.2354 18.2354 18.4488 18.4488 18.4531 18.4531 19.0240 19.0240 19.0556 19.0559 19.0813 19.0813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9225 0.9225 0.4821 0.4821 0.0465 0.0465 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2027 ( 14540 PWs) bands (ev): -61.6230 -61.6230 -61.6178 -61.6178 -61.5356 -61.5356 -61.5356 -61.5356 -61.5350 -61.5350 -61.5350 -61.5350 -61.5080 -61.5080 -61.4990 -61.4990 -44.2604 -44.2604 -44.2531 -44.2531 -44.2108 -44.2108 -44.2034 -44.2034 -31.4236 -31.4236 -31.4153 -31.4153 -31.3672 -31.3672 -31.3651 -31.3651 -31.3282 -31.3282 -31.2996 -31.2996 -31.2011 -31.2011 -31.1735 -31.1735 -30.2837 -30.2837 -30.2813 -30.2813 -30.2072 -30.2072 -30.2072 -30.2072 -30.1821 -30.1821 -30.1663 -30.1663 -30.1354 -30.1354 -30.1332 -30.1332 -30.0096 -30.0096 -30.0065 -30.0065 -29.9826 -29.9826 -29.9744 -29.9744 -29.9465 -29.9465 -29.9314 -29.9314 -29.9314 -29.9314 -29.9246 -29.9246 -18.6558 -18.6558 -18.6338 -18.6338 -18.5084 -18.5084 -18.4843 -18.4843 -11.0825 -11.0825 -11.0652 -11.0652 -11.0289 -11.0289 -10.9682 -10.9682 -10.7747 -10.7747 -10.7111 -10.7111 -10.6760 -10.6760 -10.6571 -10.6571 9.7980 9.7980 10.7066 10.7066 12.9034 12.9034 13.0781 13.0781 13.4393 13.4393 13.8061 13.8061 13.8204 13.8204 13.8538 13.8538 13.8887 13.8887 13.8957 13.8957 14.1620 14.1620 14.5482 14.5482 14.7790 14.7790 14.8402 14.8402 14.9035 14.9035 15.0160 15.0160 15.1502 15.1502 15.1605 15.1605 15.2873 15.2873 15.3079 15.3079 15.4672 15.4672 15.6623 15.6623 15.6831 15.6831 15.9932 15.9932 15.9953 15.9953 16.2324 16.2324 16.2961 16.2961 16.4265 16.4265 16.4571 16.4571 16.5248 16.5248 16.5951 16.5951 16.7949 16.7949 17.2416 17.2416 17.3119 17.3119 17.3408 17.3408 17.3629 17.3629 17.4005 17.4005 17.4441 17.4441 17.4595 17.4595 17.4680 17.4680 17.5189 17.5189 17.5570 17.5570 17.7141 17.7141 17.7644 17.7644 18.0107 18.0107 18.1400 18.1400 18.2675 18.2675 18.4961 18.4961 18.6168 18.6168 18.6360 18.6360 18.9108 18.9108 18.9265 18.9265 19.0548 19.0548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 14475 PWs) bands (ev): -61.6211 -61.6211 -61.6074 -61.6074 -61.5388 -61.5388 -61.5374 -61.5374 -61.5342 -61.5342 -61.5328 -61.5328 -61.5093 -61.5093 -61.4920 -61.4920 -44.2606 -44.2606 -44.2455 -44.2455 -44.2186 -44.2186 -44.2031 -44.2031 -31.4159 -31.4159 -31.4023 -31.4023 -31.3647 -31.3647 -31.3626 -31.3626 -31.3331 -31.3331 -31.2778 -31.2778 -31.2306 -31.2306 -31.1686 -31.1686 -30.2801 -30.2801 -30.2720 -30.2720 -30.2115 -30.2115 -30.2005 -30.2005 -30.1880 -30.1880 -30.1739 -30.1739 -30.1039 -30.1039 -30.0860 -30.0860 -30.0590 -30.0590 -30.0318 -30.0318 -29.9903 -29.9903 -29.9649 -29.9649 -29.9583 -29.9583 -29.9476 -29.9476 -29.9350 -29.9350 -29.9200 -29.9200 -18.6563 -18.6563 -18.6107 -18.6107 -18.5329 -18.5329 -18.4837 -18.4837 -11.0853 -11.0853 -11.0574 -11.0574 -11.0449 -11.0449 -10.8947 -10.8947 -10.8483 -10.8483 -10.6974 -10.6974 -10.6817 -10.6817 -10.6543 -10.6543 9.7663 9.7663 12.1181 12.1181 12.1760 12.1760 13.2298 13.2298 13.4218 13.4218 13.6013 13.6013 13.6484 13.6484 13.7449 13.7449 13.9914 13.9914 14.1824 14.1824 14.3004 14.3004 14.5156 14.5156 14.6304 14.6304 14.7264 14.7264 15.0238 15.0238 15.1167 15.1167 15.1443 15.1443 15.2389 15.2389 15.2980 15.2980 15.4096 15.4096 15.4620 15.4620 15.4922 15.4922 15.5215 15.5215 15.8584 15.8584 15.9294 15.9294 16.0411 16.0411 16.0941 16.0941 16.3309 16.3309 16.3714 16.3714 16.4962 16.4962 16.7400 16.7400 16.7645 16.7645 17.0082 17.0082 17.1218 17.1218 17.2076 17.2076 17.2883 17.2883 17.3284 17.3284 17.4104 17.4104 17.4489 17.4489 17.5631 17.5631 17.5816 17.5816 17.6167 17.6167 17.6902 17.6902 17.7263 17.7263 17.8953 17.8953 18.0443 18.0443 18.1632 18.1632 18.3183 18.3183 18.4750 18.4750 18.5749 18.5749 18.9638 18.9638 19.0594 19.0594 19.0796 19.0796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8379 0.8379 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2027 ( 14506 PWs) bands (ev): -61.6194 -61.6194 -61.6121 -61.6121 -61.5404 -61.5404 -61.5395 -61.5395 -61.5339 -61.5339 -61.5328 -61.5328 -61.5054 -61.5054 -61.4977 -61.4977 -44.2577 -44.2577 -44.2505 -44.2505 -44.2135 -44.2135 -44.2061 -44.2061 -31.4130 -31.4130 -31.4064 -31.4064 -31.3630 -31.3630 -31.3623 -31.3623 -31.3244 -31.3244 -31.2995 -31.2995 -31.2076 -31.2076 -31.1796 -31.1796 -30.2785 -30.2785 -30.2745 -30.2745 -30.2028 -30.2028 -30.1997 -30.1997 -30.1790 -30.1790 -30.1623 -30.1623 -30.1355 -30.1355 -30.1287 -30.1287 -30.0194 -30.0194 -30.0040 -30.0040 -29.9948 -29.9948 -29.9730 -29.9730 -29.9589 -29.9589 -29.9457 -29.9457 -29.9389 -29.9389 -29.9275 -29.9275 -18.6476 -18.6476 -18.6261 -18.6261 -18.5167 -18.5167 -18.4933 -18.4933 -11.0808 -11.0808 -11.0655 -11.0655 -11.0195 -11.0195 -10.9565 -10.9565 -10.7857 -10.7857 -10.7213 -10.7213 -10.6755 -10.6755 -10.6595 -10.6595 10.0841 10.0841 10.9614 10.9614 13.0301 13.0301 13.1839 13.1839 13.4474 13.4474 13.5927 13.5927 13.8145 13.8145 13.8489 13.8489 14.0110 14.0110 14.0669 14.0669 14.2161 14.2161 14.5155 14.5155 14.7286 14.7286 14.8405 14.8405 14.9222 14.9222 15.0612 15.0612 15.1483 15.1483 15.2209 15.2209 15.2522 15.2522 15.3403 15.3403 15.4356 15.4356 15.6713 15.6713 15.7586 15.7586 15.9216 15.9216 15.9491 15.9491 16.0324 16.0324 16.1112 16.1112 16.2066 16.2066 16.3639 16.3639 16.4335 16.4335 16.5222 16.5222 16.6647 16.6647 16.9623 16.9623 17.0891 17.0891 17.1590 17.1590 17.1884 17.1884 17.2646 17.2646 17.3459 17.3459 17.4047 17.4047 17.4359 17.4359 17.5756 17.5756 17.6427 17.6427 17.6958 17.6958 17.9678 17.9678 17.9756 17.9756 18.0489 18.0489 18.1555 18.1555 18.2679 18.2679 18.6946 18.6946 18.7971 18.7971 18.9420 18.9420 19.0220 19.0220 19.0668 19.0668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9829 0.9829 0.2513 0.2513 0.0372 0.0372 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14477 PWs) bands (ev): -61.6088 -61.6088 -61.5924 -61.5924 -61.5532 -61.5532 -61.5513 -61.5513 -61.5355 -61.5355 -61.5333 -61.5333 -61.5099 -61.5099 -61.4904 -61.4904 -44.2535 -44.2535 -44.2382 -44.2382 -44.2259 -44.2259 -44.2105 -44.2105 -31.3962 -31.3962 -31.3869 -31.3869 -31.3668 -31.3668 -31.3422 -31.3422 -31.3139 -31.3139 -31.2783 -31.2783 -31.2520 -31.2520 -31.1844 -31.1844 -30.2754 -30.2754 -30.2545 -30.2545 -30.2107 -30.2107 -30.1804 -30.1804 -30.1717 -30.1717 -30.1462 -30.1462 -30.0970 -30.0970 -30.0859 -30.0859 -30.0730 -30.0730 -30.0378 -30.0378 -30.0259 -30.0259 -29.9994 -29.9994 -29.9756 -29.9756 -29.9655 -29.9655 -29.9461 -29.9461 -29.9189 -29.9189 -18.6346 -18.6346 -18.5899 -18.5899 -18.5545 -18.5545 -18.5075 -18.5075 -11.0914 -11.0914 -11.0394 -11.0394 -11.0257 -11.0257 -10.8855 -10.8855 -10.8575 -10.8575 -10.7188 -10.7188 -10.6992 -10.6992 -10.6479 -10.6479 10.5954 10.5954 12.5746 12.5746 12.7275 12.7275 12.9139 12.9139 13.2761 13.2761 13.5534 13.5534 13.5734 13.5734 13.8676 13.8676 13.9842 13.9842 14.2284 14.2284 14.6666 14.6666 14.7295 14.7295 14.7711 14.7711 14.7844 14.7844 14.8778 14.8778 15.1002 15.1002 15.2591 15.2591 15.3343 15.3343 15.4233 15.4233 15.4470 15.4470 15.4890 15.4890 15.5041 15.5041 15.5498 15.5498 15.5718 15.5718 15.5854 15.5854 15.6600 15.6600 15.8088 15.8088 15.9372 15.9372 15.9801 15.9801 16.1348 16.1348 16.1674 16.1674 16.3286 16.3286 16.3646 16.3646 16.6420 16.6420 16.9740 16.9740 17.3260 17.3260 17.3967 17.3967 17.4508 17.4508 17.5076 17.5076 17.5500 17.5500 17.5771 17.5771 17.6347 17.6347 17.7881 17.7881 18.0372 18.0372 18.1055 18.1055 18.1362 18.1362 18.1737 18.1737 18.4636 18.4636 18.5023 18.5023 18.5379 18.5379 18.5839 18.5839 18.9348 18.9348 19.1763 19.1763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2027 ( 14481 PWs) bands (ev): -61.6073 -61.6073 -61.5980 -61.5980 -61.5529 -61.5529 -61.5522 -61.5522 -61.5349 -61.5349 -61.5333 -61.5333 -61.5034 -61.5034 -61.4940 -61.4940 -44.2509 -44.2509 -44.2441 -44.2441 -44.2200 -44.2200 -44.2131 -44.2131 -31.3942 -31.3942 -31.3897 -31.3897 -31.3593 -31.3593 -31.3466 -31.3466 -31.3116 -31.3116 -31.2989 -31.2989 -31.2248 -31.2248 -31.1957 -31.1957 -30.2703 -30.2703 -30.2600 -30.2600 -30.1986 -30.1986 -30.1816 -30.1816 -30.1652 -30.1652 -30.1403 -30.1403 -30.1336 -30.1336 -30.1160 -30.1160 -30.0412 -30.0412 -30.0287 -30.0287 -30.0138 -30.0138 -29.9901 -29.9901 -29.9868 -29.9868 -29.9605 -29.9605 -29.9484 -29.9484 -29.9287 -29.9287 -18.6270 -18.6270 -18.6071 -18.6071 -18.5367 -18.5367 -18.5156 -18.5156 -11.0846 -11.0846 -11.0625 -11.0625 -10.9912 -10.9912 -10.9334 -10.9334 -10.8095 -10.8095 -10.7520 -10.7520 -10.6772 -10.6772 -10.6552 -10.6552 10.8837 10.8837 11.6623 11.6623 12.9669 12.9669 13.1628 13.1628 13.4604 13.4604 13.5186 13.5186 13.7093 13.7093 13.8427 13.8427 14.0288 14.0288 14.3140 14.3140 14.4106 14.4106 14.4968 14.4968 14.8792 14.8792 14.9641 14.9641 14.9681 14.9681 15.0488 15.0488 15.1530 15.1530 15.2005 15.2005 15.3547 15.3547 15.3895 15.3895 15.4362 15.4362 15.5416 15.5416 15.5896 15.5896 15.6229 15.6229 15.6681 15.6681 15.7452 15.7452 15.8153 15.8153 15.9726 15.9726 16.1307 16.1307 16.2034 16.2034 16.2384 16.2384 16.2987 16.2987 16.5125 16.5125 16.7498 16.7498 16.9444 16.9444 17.0667 17.0667 17.1377 17.1377 17.2310 17.2310 17.3005 17.3005 17.3785 17.3785 17.6400 17.6400 17.7271 17.7271 17.7752 17.7752 18.0192 18.0192 18.0432 18.0432 18.0890 18.0890 18.1943 18.1943 18.3718 18.3718 18.6177 18.6177 18.7853 18.7853 18.9303 18.9303 18.9937 18.9937 19.0818 19.0818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.6163 0.6163 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 14466 PWs) bands (ev): -61.5988 -61.5988 -61.5828 -61.5828 -61.5632 -61.5632 -61.5605 -61.5605 -61.5359 -61.5359 -61.5332 -61.5332 -61.5110 -61.5110 -61.4875 -61.4875 -44.2477 -44.2477 -44.2324 -44.2324 -44.2318 -44.2318 -44.2163 -44.2163 -31.3892 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15.5784 15.5940 15.5940 15.5967 15.5967 15.6132 15.6132 15.6431 15.6431 15.6848 15.6848 15.7528 15.7528 15.8109 15.8109 15.8142 15.8142 16.0010 16.0010 16.0740 16.0740 16.2743 16.2743 17.0362 17.0362 17.3459 17.3459 17.4033 17.4033 17.4770 17.4770 17.5089 17.5089 17.5698 17.5698 17.5887 17.5887 17.6100 17.6100 17.6462 17.6462 18.1080 18.1080 18.2236 18.2236 18.2265 18.2265 18.4415 18.4415 18.4948 18.4948 18.5552 18.5552 18.5705 18.5705 18.5798 18.5798 18.6359 18.6359 19.3133 19.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2027 ( 14442 PWs) bands (ev): -61.5954 -61.5954 -61.5876 -61.5876 -61.5623 -61.5623 -61.5620 -61.5620 -61.5333 -61.5333 -61.5318 -61.5318 -61.5025 -61.5025 -61.4916 -61.4916 -44.2457 -44.2457 -44.2399 -44.2399 -44.2242 -44.2242 -44.2184 -44.2184 -31.3869 -31.3869 -31.3820 -31.3820 -31.3579 -31.3579 -31.3330 -31.3330 -31.3030 -31.3030 -31.2956 -31.2956 -31.2374 -31.2374 -31.2071 -31.2071 -30.2673 -30.2673 -30.2521 -30.2521 -30.1983 -30.1983 -30.1758 -30.1758 -30.1518 -30.1518 -30.1294 -30.1294 -30.0981 -30.0981 -30.0906 -30.0906 -30.0811 -30.0811 -30.0734 -30.0734 -30.0297 -30.0297 -30.0026 -30.0026 -29.9907 -29.9907 -29.9631 -29.9631 -29.9510 -29.9510 -29.9289 -29.9289 -18.6112 -18.6112 -18.5948 -18.5948 -18.5494 -18.5494 -18.5324 -18.5324 -11.0880 -11.0880 -11.0599 -11.0599 -10.9710 -10.9710 -10.9239 -10.9239 -10.8206 -10.8206 -10.7729 -10.7729 -10.6791 -10.6791 -10.6507 -10.6507 11.9823 11.9823 12.0220 12.0220 12.5124 12.5124 12.6600 12.6600 13.4626 13.4626 13.5121 13.5121 13.6355 13.6355 13.7226 13.7226 14.1664 14.1664 14.4594 14.4594 14.6084 14.6084 14.6804 14.6804 14.9356 14.9356 15.0759 15.0759 15.0891 15.0891 15.1014 15.1014 15.1350 15.1350 15.1385 15.1385 15.3909 15.3909 15.4156 15.4156 15.4899 15.4899 15.5060 15.5060 15.5506 15.5506 15.5678 15.5678 15.5751 15.5751 15.5961 15.5961 15.6126 15.6126 15.6520 15.6520 15.8690 15.8690 15.8978 15.8978 15.9638 15.9638 16.0533 16.0533 16.4520 16.4520 16.5799 16.5799 16.9928 16.9928 17.0879 17.0879 17.1712 17.1712 17.2143 17.2143 17.4089 17.4089 17.4165 17.4165 17.5710 17.5710 17.6236 17.6236 17.8862 17.8862 17.9805 17.9805 18.1006 18.1006 18.1373 18.1373 18.3047 18.3047 18.3555 18.3555 18.4508 18.4508 18.8857 18.8857 18.9705 18.9705 19.1287 19.1287 19.2433 19.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9842 0.9842 0.1208 0.1208 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 14473 PWs) bands (ev): -61.6119 -61.6119 -61.5960 -61.5960 -61.5495 -61.5495 -61.5462 -61.5462 -61.5362 -61.5362 -61.5335 -61.5335 -61.5093 -61.5093 -61.4908 -61.4908 -44.2556 -44.2556 -44.2403 -44.2403 -44.2238 -44.2238 -44.2083 -44.2083 -31.3999 -31.3999 -31.3910 -31.3910 -31.3660 -31.3660 -31.3498 -31.3498 -31.3194 -31.3194 -31.2781 -31.2781 -31.2454 -31.2454 -31.1798 -31.1798 -30.2752 -30.2752 -30.2619 -30.2619 -30.2033 -30.2033 -30.1883 -30.1883 -30.1818 -30.1818 -30.1557 -30.1557 -30.0983 -30.0983 -30.0860 -30.0860 -30.0701 -30.0701 -30.0349 -30.0349 -30.0069 -30.0069 -29.9911 -29.9911 -29.9779 -29.9779 -29.9567 -29.9567 -29.9433 -29.9433 -29.9222 -29.9222 -18.6410 -18.6410 -18.5961 -18.5961 -18.5481 -18.5481 -18.5005 -18.5005 -11.0932 -11.0932 -11.0461 -11.0461 -11.0250 -11.0250 -10.8731 -10.8731 -10.8694 -10.8694 -10.7183 -10.7183 -10.6931 -10.6931 -10.6469 -10.6469 10.3287 10.3287 12.4515 12.4515 12.5488 12.5488 13.2365 13.2365 13.3224 13.3224 13.4167 13.4167 13.6278 13.6278 13.8512 13.8512 14.0160 14.0160 14.1512 14.1512 14.4683 14.4683 14.6788 14.6788 14.7306 14.7306 14.8076 14.8076 14.9236 14.9236 15.1280 15.1280 15.1424 15.1424 15.3234 15.3234 15.3728 15.3728 15.4584 15.4584 15.4874 15.4874 15.5135 15.5135 15.6112 15.6112 15.6400 15.6400 15.6662 15.6662 15.8095 15.8095 15.9046 15.9046 15.9649 15.9649 16.0236 16.0236 16.1728 16.1728 16.3618 16.3618 16.5433 16.5433 16.5856 16.5856 16.7185 16.7185 17.0351 17.0351 17.1774 17.1774 17.2669 17.2669 17.4121 17.4121 17.4646 17.4646 17.5479 17.5479 17.6009 17.6009 17.7031 17.7031 17.8931 17.8931 17.9482 17.9482 17.9950 17.9950 18.0950 18.0950 18.2337 18.2337 18.4019 18.4019 18.4712 18.4712 18.7666 18.7666 18.8205 18.8205 18.9310 18.9310 18.9529 18.9529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0797 0.0797 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2027 ( 14484 PWs) bands (ev): -61.6101 -61.6101 -61.6028 -61.6028 -61.5488 -61.5488 -61.5476 -61.5476 -61.5344 -61.5344 -61.5338 -61.5338 -61.5036 -61.5036 -61.4953 -61.4953 -44.2529 -44.2529 -44.2459 -44.2459 -44.2182 -44.2182 -44.2111 -44.2111 -31.3981 -31.3981 -31.3933 -31.3933 -31.3603 -31.3603 -31.3522 -31.3522 -31.3158 -31.3158 -31.2992 -31.2992 -31.2197 -31.2197 -31.1910 -31.1910 -30.2721 -30.2721 -30.2643 -30.2643 -30.1945 -30.1945 -30.1875 -30.1875 -30.1736 -30.1736 -30.1492 -30.1492 -30.1346 -30.1346 -30.1197 -30.1197 -30.0339 -30.0339 -30.0179 -30.0179 -30.0038 -30.0038 -29.9864 -29.9864 -29.9805 -29.9805 -29.9568 -29.9568 -29.9475 -29.9475 -29.9312 -29.9312 -18.6330 -18.6330 -18.6125 -18.6125 -18.5310 -18.5310 -18.5092 -18.5092 -11.0940 -11.0940 -11.0470 -11.0470 -11.0079 -11.0079 -10.9341 -10.9341 -10.8085 -10.8085 -10.7329 -10.7329 -10.6953 -10.6953 -10.6458 -10.6458 10.6270 10.6270 11.4394 11.4394 13.1929 13.1929 13.2303 13.2303 13.4586 13.4586 13.4821 13.4821 13.5651 13.5651 13.8853 13.8853 14.1712 14.1712 14.1989 14.1989 14.3398 14.3398 14.4839 14.4839 14.7981 14.7981 14.8757 14.8757 14.9289 14.9289 15.1264 15.1264 15.1578 15.1578 15.2338 15.2338 15.2434 15.2434 15.3149 15.3149 15.5049 15.5049 15.5981 15.5981 15.6217 15.6217 15.6640 15.6640 15.7766 15.7766 15.8415 15.8415 15.9870 15.9870 16.0284 16.0284 16.1472 16.1472 16.2245 16.2245 16.3903 16.3903 16.4748 16.4748 16.5943 16.5943 16.7661 16.7661 16.9678 16.9678 17.0644 17.0644 17.1458 17.1458 17.2287 17.2287 17.2870 17.2870 17.3548 17.3548 17.5171 17.5171 17.6543 17.6543 17.8885 17.8885 18.0021 18.0021 18.0464 18.0464 18.0932 18.0932 18.2262 18.2262 18.3703 18.3703 18.7445 18.7445 18.8913 18.8913 18.9333 18.9333 19.0547 19.0547 19.0976 19.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.4698 0.4698 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 14468 PWs) bands (ev): -61.6002 -61.6002 -61.5837 -61.5837 -61.5642 -61.5642 -61.5585 -61.5585 -61.5339 -61.5339 -61.5332 -61.5332 -61.5094 -61.5094 -61.4894 -61.4894 -44.2477 -44.2477 -44.2324 -44.2324 -44.2318 -44.2318 -44.2163 -44.2163 -31.3865 -31.3865 -31.3786 -31.3786 -31.3688 -31.3688 -31.3229 -31.3229 -31.3027 -31.3027 -31.2786 -31.2786 -31.2699 -31.2699 -31.1952 -31.1952 -30.2743 -30.2743 -30.2486 -30.2486 -30.1945 -30.1945 -30.1848 -30.1848 -30.1555 -30.1555 -30.1220 -30.1220 -30.0929 -30.0929 -30.0866 -30.0866 -30.0795 -30.0795 -30.0533 -30.0533 -30.0402 -30.0402 -30.0136 -30.0136 -29.9996 -29.9996 -29.9701 -29.9701 -29.9448 -29.9448 -29.9240 -29.9240 -18.6175 -18.6175 -18.5735 -18.5735 -18.5710 -18.5710 -18.5258 -18.5258 -11.1076 -11.1076 -11.0224 -11.0224 -11.0024 -11.0024 -10.8921 -10.8921 -10.8520 -10.8520 -10.7387 -10.7387 -10.7183 -10.7183 -10.6323 -10.6323 11.3324 11.3324 12.4954 12.4954 12.9401 12.9401 13.1474 13.1474 13.1811 13.1811 13.4571 13.4571 13.5095 13.5095 13.6633 13.6633 13.8324 13.8324 14.3193 14.3193 14.8010 14.8010 14.8525 14.8525 14.9056 14.9056 14.9360 14.9360 15.0146 15.0146 15.0708 15.0708 15.1169 15.1169 15.2611 15.2611 15.2845 15.2845 15.3809 15.3809 15.4659 15.4659 15.5484 15.5484 15.5574 15.5574 15.6298 15.6298 15.6560 15.6560 15.6790 15.6790 15.7235 15.7235 15.7722 15.7722 15.8569 15.8569 15.9178 15.9178 15.9909 15.9909 16.0582 16.0582 16.1982 16.1982 16.3363 16.3363 16.9119 16.9119 17.1131 17.1131 17.2156 17.2156 17.2859 17.2859 17.3964 17.3964 17.4691 17.4691 17.6691 17.6691 17.7869 17.7869 17.8902 17.8902 18.0243 18.0243 18.0789 18.0789 18.1997 18.1997 18.2719 18.2719 18.5572 18.5572 18.6407 18.6407 18.6772 18.6772 18.7963 18.7963 18.8655 18.8655 19.1709 19.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9075 0.9075 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.2027 ( 14461 PWs) bands (ev): -61.5962 -61.5962 -61.5880 -61.5880 -61.5634 -61.5634 -61.5607 -61.5607 -61.5342 -61.5342 -61.5337 -61.5337 -61.5027 -61.5027 -61.4923 -61.4923 -44.2456 -44.2456 -44.2399 -44.2399 -44.2242 -44.2242 -44.2184 -44.2184 -31.3858 -31.3858 -31.3801 -31.3801 -31.3585 -31.3585 -31.3355 -31.3355 -31.3037 -31.3037 -31.2959 -31.2959 -31.2370 -31.2370 -31.2067 -31.2067 -30.2687 -30.2687 -30.2525 -30.2525 -30.1895 -30.1895 -30.1762 -30.1762 -30.1586 -30.1586 -30.1336 -30.1336 -30.1159 -30.1159 -30.0980 -30.0980 -30.0646 -30.0646 -30.0518 -30.0518 -30.0266 -30.0266 -30.0099 -30.0099 -29.9882 -29.9882 -29.9620 -29.9620 -29.9535 -29.9535 -29.9345 -29.9345 -18.6115 -18.6115 -18.5949 -18.5949 -18.5493 -18.5493 -18.5321 -18.5321 -11.1085 -11.1085 -11.0289 -11.0289 -10.9894 -10.9894 -10.9005 -10.9005 -10.8429 -10.8429 -10.7525 -10.7525 -10.7126 -10.7126 -10.6307 -10.6307 11.5879 11.5879 12.2533 12.2533 12.6647 12.6647 13.0519 13.0519 13.3183 13.3183 13.4998 13.4998 13.5925 13.5925 13.6555 13.6555 14.1289 14.1289 14.3979 14.3979 14.5836 14.5836 14.6641 14.6641 14.9043 14.9043 14.9568 14.9568 15.0590 15.0590 15.0893 15.0893 15.1195 15.1195 15.1999 15.1999 15.2702 15.2702 15.3624 15.3624 15.4198 15.4198 15.4388 15.4388 15.5318 15.5318 15.5522 15.5522 15.6057 15.6057 15.6377 15.6377 15.6958 15.6958 15.7190 15.7190 15.9490 15.9490 16.0459 16.0459 16.1233 16.1233 16.2637 16.2637 16.4813 16.4813 16.5465 16.5465 16.8853 16.8853 16.9625 16.9625 17.0212 17.0212 17.1495 17.1495 17.3172 17.3172 17.4083 17.4083 17.4778 17.4778 17.5974 17.5974 17.9451 17.9451 18.0189 18.0189 18.0676 18.0676 18.1376 18.1376 18.4612 18.4612 18.5346 18.5346 18.6963 18.6963 18.7711 18.7711 18.9499 18.9499 19.0278 19.0278 19.0651 19.0651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4038 0.4038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 14448 PWs) bands (ev): -61.5909 -61.5909 -61.5725 -61.5725 -61.5725 -61.5725 -61.5682 -61.5682 -61.5318 -61.5318 -61.5318 -61.5318 -61.5101 -61.5101 -61.4888 -61.4888 -44.2398 -44.2398 -44.2398 -44.2398 -44.2243 -44.2243 -44.2243 -44.2243 -31.3796 -31.3796 -31.3742 -31.3742 -31.3709 -31.3709 -31.3046 -31.3046 -31.2946 -31.2946 -31.2908 -31.2908 -31.2780 -31.2780 -31.2015 -31.2015 -30.2753 -30.2753 -30.2439 -30.2439 -30.1935 -30.1935 -30.1660 -30.1660 -30.1576 -30.1576 -30.1229 -30.1229 -30.0874 -30.0874 -30.0869 -30.0869 -30.0739 -30.0739 -30.0497 -30.0497 -30.0437 -30.0437 -30.0363 -30.0363 -30.0092 -30.0092 -29.9751 -29.9751 -29.9437 -29.9437 -29.9294 -29.9294 -18.5956 -18.5956 -18.5935 -18.5935 -18.5509 -18.5509 -18.5485 -18.5485 -11.1187 -11.1187 -11.0196 -11.0196 -10.9774 -10.9774 -10.8809 -10.8809 -10.8639 -10.8639 -10.7606 -10.7606 -10.7227 -10.7227 -10.6219 -10.6219 12.2652 12.2652 12.3322 12.3322 12.4283 12.4283 13.3865 13.3865 13.4095 13.4095 13.4579 13.4579 13.4708 13.4708 13.5123 13.5123 13.5528 13.5528 14.2305 14.2305 14.9478 14.9478 14.9773 14.9773 14.9923 14.9923 15.0029 15.0029 15.0374 15.0374 15.1101 15.1101 15.1660 15.1660 15.1747 15.1747 15.2514 15.2514 15.2623 15.2623 15.3341 15.3341 15.3749 15.3749 15.4283 15.4283 15.5032 15.5032 15.7163 15.7163 15.7196 15.7196 15.7464 15.7464 15.8207 15.8207 15.8508 15.8508 16.0795 16.0795 16.0845 16.0845 16.1138 16.1138 16.1195 16.1195 16.2727 16.2727 16.9235 16.9235 16.9242 16.9242 17.0118 17.0118 17.0240 17.0240 17.0357 17.0357 17.3482 17.3482 17.9093 17.9093 17.9332 17.9332 18.0059 18.0059 18.0494 18.0494 18.0709 18.0709 18.0966 18.0966 18.4026 18.4026 18.4395 18.4395 18.6455 18.6455 18.7242 18.7242 19.0667 19.0667 19.0707 19.0707 19.1363 19.1364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.2027 ( 14463 PWs) bands (ev): -61.5867 -61.5867 -61.5768 -61.5768 -61.5720 -61.5720 -61.5720 -61.5720 -61.5345 -61.5345 -61.5345 -61.5345 -61.5022 -61.5022 -61.4929 -61.4929 -44.2398 -44.2398 -44.2398 -44.2398 -44.2243 -44.2243 -44.2243 -44.2243 -31.3812 -31.3812 -31.3742 -31.3742 -31.3588 -31.3588 -31.3298 -31.3298 -31.3016 -31.3016 -31.2909 -31.2909 -31.2447 -31.2447 -31.2134 -31.2134 -30.2696 -30.2696 -30.2475 -30.2475 -30.1864 -30.1864 -30.1661 -30.1661 -30.1555 -30.1555 -30.1360 -30.1360 -30.1123 -30.1123 -30.0790 -30.0790 -30.0727 -30.0727 -30.0494 -30.0494 -30.0434 -30.0434 -30.0298 -30.0298 -29.9856 -29.9856 -29.9654 -29.9654 -29.9555 -29.9555 -29.9404 -29.9404 -18.5956 -18.5956 -18.5933 -18.5933 -18.5510 -18.5510 -18.5487 -18.5486 -11.1214 -11.1214 -11.0148 -11.0148 -10.9765 -10.9765 -10.8781 -10.8781 -10.8652 -10.8652 -10.7616 -10.7616 -10.7307 -10.7307 -10.6179 -10.6179 12.4100 12.4100 12.5495 12.5495 12.6383 12.6383 12.8296 12.8296 13.0525 13.0525 13.1368 13.1368 13.6402 13.6402 13.6500 13.6500 14.1318 14.1318 14.3484 14.3484 14.7673 14.7673 14.7814 14.7814 14.7862 14.7862 14.8538 14.8538 15.0861 15.0861 15.1245 15.1245 15.2067 15.2067 15.2167 15.2167 15.2512 15.2512 15.2587 15.2587 15.2611 15.2611 15.2890 15.2890 15.3790 15.3790 15.3960 15.3960 15.5826 15.5826 15.5935 15.5935 15.8522 15.8522 15.8755 15.8755 15.8945 15.8945 16.0255 16.0255 16.3212 16.3212 16.3764 16.3764 16.3833 16.3833 16.5450 16.5450 16.7849 16.7849 16.7895 16.7895 16.8128 16.8128 17.0796 17.0796 17.1722 17.1722 17.2412 17.2412 17.5834 17.5834 17.5846 17.5846 17.9612 17.9612 18.0021 18.0021 18.2014 18.2014 18.2194 18.2194 18.6014 18.6014 18.7000 18.7000 18.7014 18.7014 18.7424 18.7424 18.9766 18.9766 19.0065 19.0065 19.0323 19.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.1131 0.1131 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.1442 ev ! total energy = -2139.72899154 Ry Harris-Foulkes estimate = -2139.72899154 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -861.86610887 Ry hartree contribution = 511.80525677 Ry xc contribution = -347.58653121 Ry ewald contribution = -1442.08054195 Ry smearing contrib. (-TS) = -0.00106628 Ry convergence has been achieved in 14 iterations Writing output data file HfMn2.save init_run : 5.90s CPU 6.03s WALL ( 1 calls) electrons : 291.76s CPU 293.91s WALL ( 1 calls) Called by init_run: wfcinit : 5.58s CPU 5.68s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 262.26s CPU 264.20s WALL ( 14 calls) sum_band : 27.33s CPU 27.50s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 2.10s CPU 2.12s WALL ( 15 calls) mix_rho : 0.09s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.69s CPU 0.63s WALL ( 406 calls) cegterg : 252.35s CPU 254.14s WALL ( 196 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.12s WALL ( 196 calls) addusdens : 0.63s CPU 0.62s WALL ( 14 calls) Called by *egterg: h_psi : 129.18s CPU 130.13s WALL ( 1010 calls) s_psi : 12.69s CPU 12.61s WALL ( 1010 calls) g_psi : 0.36s CPU 0.35s WALL ( 800 calls) cdiaghg : 73.43s CPU 74.41s WALL ( 996 calls) cegterg:over : 15.22s CPU 15.22s WALL ( 800 calls) cegterg:upda : 12.29s CPU 12.30s WALL ( 800 calls) cegterg:last : 4.93s CPU 4.88s WALL ( 196 calls) cdiaghg:chol : 5.00s CPU 5.01s WALL ( 996 calls) cdiaghg:inve : 3.78s CPU 3.95s WALL ( 996 calls) cdiaghg:para : 7.16s CPU 7.06s WALL ( 1992 calls) Called by h_psi: h_psi:vloc : 96.61s CPU 97.40s WALL ( 1010 calls) h_psi:vnl : 31.64s CPU 31.69s WALL ( 1010 calls) add_vuspsi : 16.61s CPU 16.61s WALL ( 1010 calls) General routines calbec : 20.64s CPU 20.70s WALL ( 1206 calls) fft : 0.13s CPU 0.12s WALL ( 281 calls) fftw : 108.82s CPU 109.91s WALL ( 498476 calls) Parallel routines fft_scatter : 32.48s CPU 32.04s WALL ( 498757 calls) PWSCF : 5m 4.39s CPU 5m 8.53s WALL This run was terminated on: 19:30:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=