Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 39 12 1325 1009 183 Max 48 40 13 1327 1033 188 Sum 1705 1437 457 47737 36815 6705 bravais-lattice index = 14 lattice parameter (alat) = 10.0374 a.u. unit-cell volume = 769.7789 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 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)= 10.037437 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.277490 celldm(5)= -0.277490 celldm(6)= -0.445020 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.445020 0.895521 0.000000 ) a(3) = ( -0.277490 -0.447760 0.850006 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.496940 0.588231 ) b(2) = ( 0.000000 1.116669 0.588231 ) b(3) = ( 0.000000 0.000000 1.176462 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2774901 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4477603 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2774901 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4477603 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 68 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1960771), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3921542), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5882312), wk = 0.0046296 k( 5) = ( 0.0000000 0.1861115 0.0980385), wk = 0.0185185 k( 6) = ( 0.0000000 0.1861115 0.2941156), wk = 0.0185185 k( 7) = ( 0.0000000 0.1861115 0.4901927), wk = 0.0185185 k( 8) = ( 0.0000000 0.3722229 0.1960771), wk = 0.0185185 k( 9) = ( 0.0000000 0.3722229 0.3921542), wk = 0.0185185 k( 10) = ( 0.0000000 0.3722229 0.5882312), wk = 0.0092593 k( 11) = ( 0.0000000 0.3722229 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 -0.5583344 -0.2941156), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5583344 -0.0980385), wk = 0.0185185 k( 14) = ( 0.1666667 0.0828233 0.0980385), wk = 0.0185185 k( 15) = ( 0.1666667 0.0828233 0.2941156), wk = 0.0185185 k( 16) = ( 0.1666667 0.0828233 0.4901927), wk = 0.0185185 k( 17) = ( 0.1666667 0.2689348 0.1960771), wk = 0.0185185 k( 18) = ( 0.1666667 0.2689348 0.3921542), wk = 0.0185185 k( 19) = ( 0.1666667 0.2689348 0.5882312), wk = 0.0092593 k( 20) = ( 0.1666667 0.2689348 0.0000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.4550462 0.2941156), wk = 0.0185185 k( 22) = ( 0.1666667 0.4550462 0.4901927), wk = 0.0185185 k( 23) = ( 0.1666667 0.4550462 -0.0980385), wk = 0.0185185 k( 24) = ( 0.1666667 -0.4755111 -0.1960771), wk = 0.0185185 k( 25) = ( 0.1666667 -0.4755111 0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 -0.4755111 -0.7843083), wk = 0.0185185 k( 27) = ( 0.1666667 -0.4755111 -0.5882312), wk = 0.0092593 k( 28) = ( 0.1666667 -0.2893996 -0.0980385), wk = 0.0185185 k( 29) = ( 0.1666667 -0.2893996 0.2941156), wk = 0.0185185 k( 30) = ( 0.1666667 -0.2893996 -0.6862698), wk = 0.0185185 k( 31) = ( 0.1666667 -0.1032882 0.0000000), wk = 0.0092593 k( 32) = ( 0.1666667 -0.1032882 0.1960771), wk = 0.0185185 k( 33) = ( 0.1666667 -0.1032882 0.3921542), wk = 0.0185185 k( 34) = ( 0.1666667 -0.1032882 -0.5882312), wk = 0.0092593 k( 35) = ( 0.3333333 0.1656466 0.1960771), wk = 0.0185185 k( 36) = ( 0.3333333 0.1656466 0.3921542), wk = 0.0185185 k( 37) = ( 0.3333333 0.1656466 0.5882312), wk = 0.0092593 k( 38) = ( 0.3333333 0.1656466 0.0000000), wk = 0.0092593 k( 39) = ( 0.3333333 0.3517581 0.2941156), wk = 0.0185185 k( 40) = ( 0.3333333 0.3517581 0.4901927), wk = 0.0185185 k( 41) = ( 0.3333333 0.3517581 -0.0980385), wk = 0.0185185 k( 42) = ( 0.3333333 0.5378695 0.3921542), wk = 0.0185185 k( 43) = ( 0.3333333 0.5378695 0.5882312), wk = 0.0092593 k( 44) = ( 0.3333333 0.5378695 -0.1960771), wk = 0.0185185 k( 45) = ( 0.3333333 0.5378695 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 -0.3926878 -0.0980385), wk = 0.0185185 k( 47) = ( 0.3333333 -0.3926878 0.2941156), wk = 0.0185185 k( 48) = ( 0.3333333 -0.3926878 -0.6862698), wk = 0.0185185 k( 49) = ( 0.3333333 -0.2065763 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 -0.2065763 0.1960771), wk = 0.0185185 k( 51) = ( 0.3333333 -0.2065763 0.3921542), wk = 0.0185185 k( 52) = ( 0.3333333 -0.2065763 -0.5882312), wk = 0.0092593 k( 53) = ( 0.3333333 -0.0204649 0.0980385), wk = 0.0185185 k( 54) = ( 0.3333333 -0.0204649 0.2941156), wk = 0.0185185 k( 55) = ( 0.3333333 -0.0204649 0.4901927), wk = 0.0185185 k( 56) = ( -0.5000000 -0.2484699 -0.2941156), wk = 0.0092593 k( 57) = ( -0.5000000 -0.2484699 -0.0980385), wk = 0.0185185 k( 58) = ( -0.5000000 -0.0623584 -0.1960771), wk = 0.0185185 k( 59) = ( -0.5000000 -0.0623584 -0.0000000), wk = 0.0092593 k( 60) = ( -0.5000000 -0.0623584 -0.7843083), wk = 0.0185185 k( 61) = ( -0.5000000 -0.0623584 -0.5882312), wk = 0.0092593 k( 62) = ( -0.5000000 0.1237530 -0.0980385), wk = 0.0185185 k( 63) = ( -0.5000000 0.1237530 0.2941156), wk = 0.0185185 k( 64) = ( -0.5000000 0.1237530 -0.6862698), wk = 0.0185185 k( 65) = ( -0.5000000 -0.8068043 -0.5882312), wk = 0.0046296 k( 66) = ( -0.5000000 -0.8068043 -0.3921542), wk = 0.0092593 k( 67) = ( -0.5000000 -0.8068043 -0.1960771), wk = 0.0092593 k( 68) = ( -0.5000000 -0.8068043 -1.1764625), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 14) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0185185 k( 16) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 20) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 25) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 26) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 28) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 29) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 30) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0185185 k( 31) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0092593 k( 32) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 33) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 35) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0185185 k( 37) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 38) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0092593 k( 39) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 40) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 41) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 42) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 43) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 44) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 45) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 46) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 47) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 49) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 54) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 56) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0092593 k( 57) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0185185 k( 58) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 59) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 60) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0185185 k( 61) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 62) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 63) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 64) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0185185 k( 65) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 47737 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 36815 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 264, 40) NL pseudopotentials 0.27 Mb ( 132, 132) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1327) G-vector shells 0.00 Mb ( 610) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 264, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.16 Mb ( 132, 2, 40) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 31.99027, renormalised to 32.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 32.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.7 secs total energy = -161.01058401 Ry Harris-Foulkes estimate = -161.80132851 Ry estimated scf accuracy < 0.95701625 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 10.2 total cpu time spent up to now is 26.2 secs total energy = -159.44713731 Ry Harris-Foulkes estimate = -167.26120455 Ry estimated scf accuracy < 54.42903096 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 5.3 total cpu time spent up to now is 37.4 secs total energy = -161.66525117 Ry Harris-Foulkes estimate = -161.68812312 Ry estimated scf accuracy < 0.12274194 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 5.9 total cpu time spent up to now is 45.8 secs total energy = -161.69885347 Ry Harris-Foulkes estimate = -161.72543078 Ry estimated scf accuracy < 0.18924076 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 1.6 total cpu time spent up to now is 50.8 secs total energy = -161.71399936 Ry Harris-Foulkes estimate = -161.71539920 Ry estimated scf accuracy < 0.00558307 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 5.0 total cpu time spent up to now is 60.5 secs total energy = -161.71409099 Ry Harris-Foulkes estimate = -161.71793127 Ry estimated scf accuracy < 0.02016304 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 3.7 total cpu time spent up to now is 67.8 secs total energy = -161.71644208 Ry Harris-Foulkes estimate = -161.71747047 Ry estimated scf accuracy < 0.01417466 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 1.1 total cpu time spent up to now is 72.5 secs total energy = -161.71653521 Ry Harris-Foulkes estimate = -161.71680710 Ry estimated scf accuracy < 0.00351263 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 total cpu time spent up to now is 77.2 secs total energy = -161.71664913 Ry Harris-Foulkes estimate = -161.71668752 Ry estimated scf accuracy < 0.00050207 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 4.7 total cpu time spent up to now is 84.7 secs total energy = -161.71677945 Ry Harris-Foulkes estimate = -161.71681356 Ry estimated scf accuracy < 0.00031143 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-07, avg # of iterations = 1.4 total cpu time spent up to now is 89.6 secs total energy = -161.71679610 Ry Harris-Foulkes estimate = -161.71679734 Ry estimated scf accuracy < 0.00001708 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-08, avg # of iterations = 5.2 total cpu time spent up to now is 99.3 secs total energy = -161.71680835 Ry Harris-Foulkes estimate = -161.71680858 Ry estimated scf accuracy < 0.00000191 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-09, avg # of iterations = 3.1 total cpu time spent up to now is 105.3 secs total energy = -161.71680865 Ry Harris-Foulkes estimate = -161.71680866 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-11, avg # of iterations = 8.5 total cpu time spent up to now is 118.2 secs total energy = -161.71680874 Ry Harris-Foulkes estimate = -161.71680875 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 2.8 total cpu time spent up to now is 123.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4599 PWs) bands (ev): 2.9958 2.9958 6.0165 6.0165 6.2674 6.2674 6.7771 6.7771 6.7824 6.7824 7.0873 7.0873 7.4073 7.4073 7.9252 7.9252 7.9938 7.9938 8.4014 8.4014 8.5288 8.5288 8.5593 8.5593 8.8224 8.8224 8.8415 8.8415 9.3518 9.3518 9.8731 9.8731 9.8876 9.8877 9.9463 9.9463 9.9765 9.9765 9.9956 9.9956 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 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 0.1961 ( 4609 PWs) bands (ev): 3.2675 3.2675 6.1137 6.1137 6.1406 6.1406 6.9354 6.9354 6.9408 6.9408 7.1877 7.1877 7.2267 7.2267 7.5518 7.5518 7.8990 7.8990 8.3998 8.3998 8.5782 8.5782 8.6496 8.6496 8.7118 8.7118 9.1771 9.1771 9.2877 9.2877 9.4144 9.4144 9.6563 9.6563 9.6975 9.6975 9.8323 9.8323 9.9761 9.9761 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 0.8671 0.8671 0.0019 0.0019 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 0.3922 ( 4595 PWs) bands (ev): 4.0133 4.0133 5.9371 5.9371 6.4291 6.4291 6.6963 6.6963 6.9325 6.9325 7.0429 7.0429 7.3668 7.3668 7.5070 7.5070 7.8831 7.8831 8.1328 8.1328 8.5558 8.5558 8.6638 8.6638 8.6831 8.6831 8.8459 8.8459 9.0880 9.0880 9.1464 9.1464 9.6321 9.6321 9.6887 9.6887 9.7394 9.7394 9.7675 9.7675 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 0.9998 0.9998 0.9843 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5882 ( 4592 PWs) bands (ev): 4.7804 4.7804 5.4812 5.4812 6.5051 6.5051 6.5989 6.5989 6.7044 6.7044 6.8739 6.8739 7.6297 7.6297 7.8825 7.8825 7.9545 7.9545 8.1149 8.1149 8.1984 8.1984 8.4604 8.4604 8.6055 8.6055 8.7008 8.7008 8.8158 8.8158 9.2818 9.2818 9.6555 9.6555 9.6951 9.6951 9.7430 9.7430 9.8202 9.8202 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1861 0.0980 ( 4612 PWs) bands (ev): 3.3063 3.3063 6.1449 6.1449 6.3054 6.3054 6.7469 6.7469 6.8718 6.8718 7.0013 7.0013 7.5385 7.5385 7.6223 7.6223 8.0514 8.0514 8.2972 8.2972 8.4966 8.4966 8.5728 8.5728 8.6526 8.6526 9.0558 9.0558 9.0749 9.0749 9.3025 9.3025 9.3425 9.3425 9.4448 9.4448 10.1665 10.1666 10.2815 10.2815 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 0.9999 0.9999 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1861 0.2941 ( 4592 PWs) bands (ev): 3.8143 3.8143 6.1513 6.1513 6.2660 6.2660 6.7489 6.7489 7.0186 7.0186 7.1929 7.1929 7.3497 7.3497 7.4735 7.4735 7.8769 7.8769 8.0855 8.0855 8.4337 8.4337 8.5942 8.5942 8.7228 8.7228 8.7821 8.7821 8.9999 8.9999 9.1627 9.1627 9.5233 9.5233 9.6775 9.6775 9.8858 9.8858 10.0312 10.0312 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 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1861 0.4902 ( 4593 PWs) bands (ev): 4.6567 4.6567 5.8458 5.8458 6.3369 6.3369 6.5678 6.5678 6.8027 6.8027 7.1827 7.1827 7.5857 7.5857 7.6398 7.6398 7.8549 7.8549 8.0029 8.0029 8.2840 8.2840 8.3978 8.3978 8.5218 8.5218 8.7088 8.7088 8.8595 8.8595 9.0653 9.0653 9.5408 9.5408 9.6379 9.6379 9.8605 9.8605 9.9195 9.9195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3722 0.1961 ( 4602 PWs) bands (ev): 4.1589 4.1589 6.1047 6.1047 6.5113 6.5113 6.5235 6.5235 7.1548 7.1548 7.1871 7.1871 7.4808 7.4808 7.5725 7.5725 7.6186 7.6186 8.0406 8.0406 8.1671 8.1671 8.4268 8.4268 8.4849 8.4849 8.5939 8.5939 8.6735 8.6735 9.2189 9.2189 9.3736 9.3736 9.5670 9.5670 9.9812 9.9812 10.3878 10.3880 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 0.2324 0.2324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3722 0.3922 ( 4594 PWs) bands (ev): 4.7763 4.7763 5.9070 5.9070 6.3917 6.3917 6.5410 6.5410 7.0658 7.0658 7.3927 7.3927 7.4512 7.4512 7.5365 7.5365 7.7339 7.7339 7.7944 7.7944 8.0479 8.0479 8.2458 8.2458 8.4127 8.4127 8.5276 8.5276 8.9098 8.9098 9.1032 9.1032 9.4321 9.4321 9.6588 9.6588 9.9599 9.9599 10.0444 10.0444 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3722 0.5882 ( 4592 PWs) bands (ev): 5.3340 5.3340 5.7979 5.7979 6.0457 6.0457 6.5836 6.5836 6.9627 6.9627 7.4467 7.4467 7.5123 7.5123 7.6345 7.6345 7.7516 7.7516 7.8346 7.8346 7.9895 7.9895 8.2355 8.2355 8.3074 8.3074 8.4916 8.4916 8.9053 8.9053 9.0341 9.0341 9.0951 9.0951 9.5549 9.5549 10.1380 10.1380 10.2682 10.2684 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3722-0.0000 ( 4605 PWs) bands (ev): 3.9243 3.9243 6.2154 6.2154 6.4586 6.4586 6.5300 6.5300 7.1430 7.1430 7.1868 7.1868 7.3320 7.3320 7.6952 7.6952 7.8757 7.8757 8.0242 8.0242 8.3197 8.3197 8.3381 8.3381 8.5369 8.5369 8.6096 8.6096 8.6997 8.6997 8.8869 8.8869 9.3742 9.3742 9.4130 9.4130 10.3824 10.3825 10.4062 10.4063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5583-0.2941 ( 4606 PWs) bands (ev): 5.2823 5.2823 5.2823 5.2823 6.5734 6.5734 6.5734 6.5734 7.2780 7.2780 7.2780 7.2780 7.4635 7.4635 7.4635 7.4635 7.6876 7.6876 7.6876 7.6876 8.1146 8.1146 8.1146 8.1146 8.3292 8.3292 8.3292 8.3292 9.1314 9.1314 9.1314 9.1314 9.4526 9.4526 9.4526 9.4526 10.0246 10.0246 10.0246 10.0246 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 0.9947 0.9947 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5583-0.0980 ( 4607 PWs) bands (ev): 4.9425 4.9425 5.7517 5.7517 6.4166 6.4166 6.5639 6.5639 7.2302 7.2302 7.4440 7.4440 7.4978 7.4978 7.5402 7.5402 7.6497 7.6497 7.7787 7.7787 8.0162 8.0162 8.1676 8.1676 8.2729 8.2729 8.4728 8.4728 8.6266 8.6266 9.0427 9.0427 9.3859 9.3859 9.5380 9.5380 10.0363 10.0363 10.3881 10.3882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0828 0.0980 ( 4612 PWs) bands (ev): 3.3063 3.3063 6.1449 6.1449 6.3054 6.3054 6.7469 6.7469 6.8718 6.8718 7.0013 7.0013 7.5385 7.5385 7.6223 7.6223 8.0514 8.0514 8.2972 8.2972 8.4966 8.4966 8.5728 8.5728 8.6526 8.6526 9.0558 9.0558 9.0749 9.0749 9.3025 9.3025 9.3425 9.3425 9.4448 9.4448 10.1667 10.1668 10.2815 10.2816 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 0.9999 0.9999 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0828 0.2941 ( 4592 PWs) bands (ev): 3.8143 3.8143 6.1513 6.1513 6.2660 6.2660 6.7489 6.7489 7.0186 7.0186 7.1929 7.1929 7.3497 7.3497 7.4735 7.4735 7.8769 7.8769 8.0855 8.0855 8.4337 8.4337 8.5942 8.5942 8.7228 8.7228 8.7821 8.7821 8.9999 8.9999 9.1627 9.1627 9.5233 9.5233 9.6775 9.6775 9.8858 9.8858 10.0312 10.0312 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 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0828 0.4902 ( 4593 PWs) bands (ev): 4.6567 4.6567 5.8458 5.8458 6.3369 6.3369 6.5678 6.5678 6.8027 6.8027 7.1827 7.1827 7.5857 7.5857 7.6398 7.6398 7.8549 7.8549 8.0029 8.0029 8.2840 8.2840 8.3978 8.3978 8.5218 8.5218 8.7088 8.7088 8.8595 8.8595 9.0653 9.0653 9.5408 9.5408 9.6379 9.6379 9.8605 9.8605 9.9195 9.9195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2689 0.1961 ( 4605 PWs) bands (ev): 3.9243 3.9243 6.2154 6.2154 6.4586 6.4586 6.5300 6.5300 7.1430 7.1430 7.1868 7.1868 7.3320 7.3320 7.6952 7.6952 7.8757 7.8757 8.0242 8.0242 8.3197 8.3197 8.3381 8.3381 8.5369 8.5369 8.6096 8.6096 8.6997 8.6997 8.8869 8.8869 9.3742 9.3742 9.4130 9.4130 10.3825 10.3827 10.4063 10.4063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2689 0.3922 ( 4604 PWs) bands (ev): 4.5730 4.5730 6.0218 6.0218 6.2540 6.2540 6.5662 6.5662 7.1838 7.1838 7.3296 7.3296 7.5011 7.5011 7.5504 7.5504 7.7044 7.7044 7.9412 7.9412 8.1020 8.1020 8.1386 8.1386 8.4715 8.4715 8.5070 8.5070 8.8475 8.8475 9.0720 9.0720 9.4624 9.4624 9.7012 9.7012 9.9580 9.9580 10.0873 10.0873 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2689 0.5882 ( 4588 PWs) bands (ev): 5.1580 5.1580 5.9130 5.9130 5.9296 5.9296 6.6752 6.6752 6.8905 6.8905 7.3941 7.3941 7.4801 7.4801 7.7545 7.7545 7.8551 7.8551 7.8993 7.8993 7.9273 7.9273 8.0855 8.0855 8.3837 8.3837 8.4191 8.4191 9.0140 9.0140 9.0295 9.0295 9.5034 9.5034 9.6685 9.6685 9.7655 9.7655 9.8247 9.8247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2689 0.0000 ( 4612 PWs) bands (ev): 3.6788 3.6788 6.3422 6.3422 6.4385 6.4385 6.7798 6.7798 6.8978 6.8978 6.9067 6.9067 7.3934 7.3934 7.8937 7.8937 8.0850 8.0850 8.0946 8.0946 8.2099 8.2099 8.4831 8.4831 8.5385 8.5385 8.5613 8.5613 8.6010 8.6010 9.1087 9.1087 9.1645 9.1645 9.1990 9.1990 10.5803 10.5825 10.5921 10.5925 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 0.9990 0.9990 0.9426 0.9426 0.5663 0.5663 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4550 0.2941 ( 4607 PWs) bands (ev): 4.9425 4.9425 5.7517 5.7517 6.4166 6.4166 6.5639 6.5639 7.2302 7.2302 7.4440 7.4440 7.4978 7.4978 7.5402 7.5402 7.6497 7.6497 7.7787 7.7787 8.0162 8.0162 8.1676 8.1676 8.2729 8.2729 8.4728 8.4728 8.6266 8.6266 9.0427 9.0427 9.3859 9.3859 9.5380 9.5380 10.0363 10.0363 10.3881 10.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4550 0.4902 ( 4578 PWs) bands (ev): 5.4618 5.4618 5.4661 5.4661 6.3999 6.3999 6.4076 6.4076 7.2738 7.2738 7.2779 7.2779 7.5264 7.5264 7.5276 7.5276 7.7103 7.7103 7.7239 7.7239 8.1072 8.1072 8.1145 8.1145 8.2384 8.2384 8.2578 8.2578 9.1265 9.1265 9.1278 9.1278 9.3632 9.3632 9.3769 9.3769 9.9564 9.9564 9.9706 9.9706 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 0.9963 0.9963 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4550-0.0980 ( 4614 PWs) bands (ev): 4.5518 4.5518 6.2011 6.2011 6.3711 6.3711 6.7735 6.7735 7.1428 7.1428 7.2734 7.2734 7.4065 7.4065 7.6203 7.6203 7.6906 7.6906 7.8590 7.8590 8.1035 8.1035 8.2255 8.2255 8.2792 8.2792 8.2888 8.2888 8.6566 8.6566 8.8397 8.8397 9.3211 9.3211 9.4524 9.4524 10.2734 10.2734 10.5349 10.5350 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4755-0.1961 ( 4594 PWs) bands (ev): 4.7763 4.7763 5.9070 5.9070 6.3917 6.3917 6.5410 6.5410 7.0658 7.0658 7.3927 7.3927 7.4512 7.4512 7.5365 7.5365 7.7339 7.7339 7.7944 7.7944 8.0479 8.0479 8.2458 8.2458 8.4127 8.4127 8.5276 8.5276 8.9098 8.9098 9.1032 9.1032 9.4321 9.4321 9.6587 9.6587 9.9599 9.9599 10.0444 10.0445 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4755 0.0000 ( 4604 PWs) bands (ev): 4.5730 4.5730 6.0218 6.0218 6.2540 6.2540 6.5662 6.5662 7.1838 7.1838 7.3296 7.3296 7.5011 7.5011 7.5504 7.5504 7.7044 7.7044 7.9412 7.9412 8.1020 8.1020 8.1386 8.1386 8.4715 8.4715 8.5070 8.5070 8.8475 8.8475 9.0719 9.0719 9.4625 9.4625 9.7012 9.7012 9.9580 9.9580 10.0875 10.0877 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4755-0.7843 ( 4605 PWs) bands (ev): 5.3130 5.3130 5.6389 5.6389 6.5000 6.5000 6.5472 6.5472 7.0775 7.0775 7.3380 7.3380 7.4900 7.4900 7.5846 7.5846 7.6221 7.6221 7.7999 7.7999 7.9961 7.9961 8.1655 8.1655 8.4802 8.4802 8.5637 8.5637 8.6907 8.6907 9.0015 9.0015 9.1215 9.1215 9.7796 9.7796 9.8290 9.8290 10.3018 10.3018 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 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4755-0.5882 ( 4611 PWs) bands (ev): 5.4921 5.4921 5.8209 5.8209 6.2609 6.2609 6.5927 6.5927 7.0556 7.0556 7.4309 7.4309 7.5664 7.5664 7.5848 7.5848 7.6490 7.6490 7.7102 7.7102 8.1656 8.1656 8.1938 8.1938 8.2686 8.2686 8.4321 8.4321 8.5871 8.5871 8.7331 8.7331 9.2199 9.2199 9.6325 9.6325 10.1141 10.1141 10.4999 10.4999 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 0.2192 0.2192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2894-0.0980 ( 4592 PWs) bands (ev): 3.8143 3.8143 6.1513 6.1513 6.2660 6.2660 6.7489 6.7489 7.0186 7.0186 7.1929 7.1929 7.3497 7.3497 7.4735 7.4735 7.8769 7.8769 8.0855 8.0855 8.4337 8.4337 8.5942 8.5942 8.7228 8.7228 8.7821 8.7821 8.9999 8.9999 9.1627 9.1627 9.5233 9.5233 9.6775 9.6775 9.8858 9.8858 10.0312 10.0312 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 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2894 0.2941 ( 4599 PWs) bands (ev): 4.2835 4.2835 6.3065 6.3065 6.3383 6.3383 6.5790 6.5790 7.0042 7.0042 7.1224 7.1224 7.4703 7.4703 7.5304 7.5304 7.7708 7.7708 8.0160 8.0160 8.1818 8.1818 8.3522 8.3522 8.7469 8.7469 8.8393 8.8393 8.9186 8.9186 9.1240 9.1240 9.4338 9.4338 9.7252 9.7252 9.8050 9.8050 10.0100 10.0100 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2894-0.6863 ( 4594 PWs) bands (ev): 5.0491 5.0491 6.1094 6.1094 6.3342 6.3342 6.5667 6.5667 6.8129 6.8129 7.2484 7.2484 7.5566 7.5566 7.6286 7.6286 7.7483 7.7483 7.8036 7.8036 8.1173 8.1173 8.3392 8.3392 8.5664 8.5664 8.6534 8.6534 8.8691 8.8691 9.0329 9.0329 9.1352 9.1352 9.5015 9.5015 9.9208 9.9208 10.2034 10.2034 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 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1033 0.0000 ( 4609 PWs) bands (ev): 3.2675 3.2675 6.1137 6.1137 6.1406 6.1406 6.9354 6.9354 6.9408 6.9408 7.1877 7.1877 7.2267 7.2267 7.5518 7.5518 7.8990 7.8990 8.3998 8.3998 8.5782 8.5782 8.6496 8.6496 8.7118 8.7118 9.1771 9.1771 9.2877 9.2877 9.4144 9.4144 9.6564 9.6564 9.6975 9.6975 9.8323 9.8323 9.9761 9.9761 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 0.8671 0.8671 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1033 0.1961 ( 4591 PWs) bands (ev): 3.5301 3.5301 6.1319 6.1319 6.2692 6.2692 6.7335 6.7335 7.1125 7.1125 7.1625 7.1625 7.2895 7.2895 7.4245 7.4245 7.8588 7.8588 8.4020 8.4020 8.4482 8.4482 8.6990 8.6990 8.7728 8.7728 9.0136 9.0136 9.0838 9.0838 9.3864 9.3864 9.5912 9.5912 9.8075 9.8075 9.8120 9.8120 9.8611 9.8611 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1033 0.3922 ( 4592 PWs) bands (ev): 4.2469 4.2469 6.0805 6.0805 6.5757 6.5757 6.6063 6.6063 6.8336 6.8336 6.9754 6.9754 7.4953 7.4953 7.5807 7.5807 7.8119 7.8119 8.1013 8.1013 8.4178 8.4178 8.5455 8.5455 8.6625 8.6625 8.8287 8.8287 8.9376 8.9376 9.1266 9.1266 9.5158 9.5158 9.6613 9.6613 9.7287 9.7287 9.9010 9.9010 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 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1033-0.5882 ( 4592 PWs) bands (ev): 4.9698 4.9698 5.6672 5.6672 6.5642 6.5642 6.5864 6.5864 6.7719 6.7719 6.8891 6.8891 7.6017 7.6017 7.8124 7.8124 7.8919 7.8919 8.0737 8.0737 8.0916 8.0916 8.3352 8.3352 8.6457 8.6457 8.6974 8.6974 8.8785 8.8785 9.1821 9.1821 9.2984 9.2984 9.5645 9.5645 9.7523 9.7523 10.0141 10.0141 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 0.8187 0.8187 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1656 0.1961 ( 4602 PWs) bands (ev): 4.1589 4.1589 6.1047 6.1047 6.5113 6.5113 6.5235 6.5235 7.1548 7.1548 7.1871 7.1871 7.4808 7.4808 7.5725 7.5725 7.6186 7.6186 8.0406 8.0406 8.1671 8.1671 8.4268 8.4268 8.4849 8.4849 8.5939 8.5939 8.6735 8.6735 9.2189 9.2189 9.3736 9.3736 9.5670 9.5670 9.9812 9.9812 10.3877 10.3882 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 0.2324 0.2324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1656 0.3922 ( 4594 PWs) bands (ev): 4.7763 4.7763 5.9070 5.9070 6.3917 6.3917 6.5410 6.5410 7.0658 7.0658 7.3927 7.3927 7.4512 7.4512 7.5365 7.5365 7.7339 7.7339 7.7944 7.7944 8.0479 8.0479 8.2458 8.2458 8.4127 8.4127 8.5276 8.5276 8.9098 8.9098 9.1032 9.1032 9.4321 9.4321 9.6588 9.6588 9.9599 9.9599 10.0444 10.0445 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1656 0.5882 ( 4592 PWs) bands (ev): 5.3340 5.3340 5.7979 5.7979 6.0457 6.0457 6.5836 6.5836 6.9627 6.9627 7.4467 7.4467 7.5123 7.5123 7.6345 7.6345 7.7516 7.7516 7.8346 7.8346 7.9895 7.9895 8.2355 8.2355 8.3074 8.3074 8.4916 8.4916 8.9053 8.9053 9.0341 9.0341 9.0951 9.0951 9.5549 9.5549 10.1380 10.1380 10.2680 10.2682 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1656 0.0000 ( 4605 PWs) bands (ev): 3.9243 3.9243 6.2154 6.2154 6.4586 6.4586 6.5300 6.5300 7.1430 7.1430 7.1868 7.1868 7.3320 7.3320 7.6952 7.6952 7.8757 7.8757 8.0242 8.0242 8.3197 8.3197 8.3381 8.3381 8.5369 8.5369 8.6096 8.6096 8.6997 8.6997 8.8869 8.8869 9.3742 9.3742 9.4130 9.4130 10.3824 10.3824 10.4062 10.4062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3518 0.2941 ( 4607 PWs) bands (ev): 4.9425 4.9425 5.7517 5.7517 6.4166 6.4166 6.5639 6.5639 7.2302 7.2302 7.4440 7.4440 7.4978 7.4978 7.5402 7.5402 7.6497 7.6497 7.7787 7.7787 8.0162 8.0162 8.1676 8.1676 8.2729 8.2729 8.4728 8.4728 8.6266 8.6266 9.0427 9.0427 9.3859 9.3859 9.5380 9.5380 10.0363 10.0363 10.3881 10.3882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3518 0.4902 ( 4578 PWs) bands (ev): 5.4618 5.4618 5.4661 5.4661 6.3999 6.3999 6.4076 6.4076 7.2738 7.2738 7.2779 7.2779 7.5264 7.5264 7.5276 7.5276 7.7103 7.7103 7.7239 7.7239 8.1072 8.1072 8.1145 8.1145 8.2384 8.2384 8.2578 8.2578 9.1265 9.1265 9.1278 9.1278 9.3632 9.3632 9.3769 9.3769 9.9564 9.9564 9.9706 9.9706 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 0.9963 0.9963 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3518-0.0980 ( 4614 PWs) bands (ev): 4.5518 4.5518 6.2011 6.2011 6.3711 6.3711 6.7735 6.7735 7.1428 7.1428 7.2734 7.2734 7.4065 7.4065 7.6203 7.6203 7.6906 7.6906 7.8590 7.8590 8.1035 8.1035 8.2255 8.2255 8.2792 8.2792 8.2888 8.2888 8.6566 8.6566 8.8397 8.8397 9.3211 9.3211 9.4524 9.4524 10.2734 10.2734 10.5349 10.5349 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5379 0.3922 ( 4592 PWs) bands (ev): 5.3340 5.3340 5.7979 5.7979 6.0457 6.0457 6.5836 6.5836 6.9627 6.9627 7.4467 7.4467 7.5123 7.5123 7.6345 7.6345 7.7516 7.7516 7.8346 7.8346 7.9895 7.9895 8.2355 8.2355 8.3074 8.3074 8.4916 8.4916 8.9053 8.9053 9.0341 9.0341 9.0951 9.0951 9.5549 9.5549 10.1380 10.1380 10.2681 10.2683 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5379 0.5882 ( 4588 PWs) bands (ev): 5.1580 5.1580 5.9130 5.9130 5.9296 5.9296 6.6753 6.6753 6.8905 6.8905 7.3941 7.3941 7.4801 7.4801 7.7546 7.7546 7.8551 7.8551 7.8993 7.8993 7.9273 7.9273 8.0855 8.0855 8.3837 8.3837 8.4191 8.4191 9.0140 9.0140 9.0295 9.0295 9.5034 9.5034 9.6685 9.6685 9.7655 9.7655 9.8247 9.8247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5379-0.1961 ( 4611 PWs) bands (ev): 5.4921 5.4921 5.8209 5.8209 6.2609 6.2609 6.5927 6.5927 7.0556 7.0556 7.4309 7.4309 7.5664 7.5664 7.5848 7.5848 7.6490 7.6490 7.7102 7.7102 8.1656 8.1656 8.1938 8.1938 8.2686 8.2686 8.4321 8.4321 8.5871 8.5871 8.7331 8.7331 9.2199 9.2199 9.6325 9.6325 10.1141 10.1141 10.4999 10.4999 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 0.2191 0.2191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5379-0.0000 ( 4568 PWs) bands (ev): 5.3206 5.3206 6.4045 6.4045 6.4192 6.4192 6.6321 6.6321 6.6369 6.6369 7.3316 7.3316 7.6405 7.6405 7.6568 7.6568 7.7036 7.7036 7.7360 7.7360 7.9917 7.9917 8.1075 8.1075 8.2867 8.2867 8.3027 8.3027 8.4172 8.4172 9.1566 9.1566 9.2891 9.2891 9.3093 9.3093 10.2958 10.2958 10.5586 10.5599 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 0.9672 0.9672 0.0017 0.0017 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3927-0.0980 ( 4593 PWs) bands (ev): 4.6567 4.6567 5.8458 5.8458 6.3369 6.3369 6.5678 6.5678 6.8027 6.8027 7.1827 7.1827 7.5857 7.5857 7.6398 7.6398 7.8549 7.8549 8.0029 8.0029 8.2840 8.2840 8.3978 8.3978 8.5218 8.5218 8.7088 8.7088 8.8596 8.8596 9.0653 9.0653 9.5408 9.5408 9.6379 9.6379 9.8605 9.8605 9.9195 9.9196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3927 0.2941 ( 4594 PWs) bands (ev): 5.0491 5.0491 6.1094 6.1094 6.3342 6.3342 6.5667 6.5667 6.8129 6.8129 7.2484 7.2484 7.5566 7.5566 7.6286 7.6286 7.7483 7.7483 7.8036 7.8036 8.1173 8.1173 8.3392 8.3392 8.5664 8.5664 8.6534 8.6534 8.8691 8.8691 9.0329 9.0329 9.1352 9.1352 9.5015 9.5015 9.9208 9.9208 10.2034 10.2034 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 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3927-0.6863 ( 4594 PWs) bands (ev): 5.6946 5.6946 6.1281 6.1281 6.4481 6.4481 6.5088 6.5088 6.7439 6.7439 7.4817 7.4817 7.5272 7.5272 7.5511 7.5511 7.6480 7.6480 7.6892 7.6892 8.1301 8.1301 8.2377 8.2377 8.3566 8.3566 8.4260 8.4260 8.7143 8.7143 9.0261 9.0261 9.2865 9.2865 9.5571 9.5571 9.5692 9.5692 10.6830 10.6832 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2066 0.0000 ( 4595 PWs) bands (ev): 4.0133 4.0133 5.9371 5.9371 6.4291 6.4291 6.6963 6.6963 6.9325 6.9325 7.0429 7.0429 7.3668 7.3668 7.5070 7.5070 7.8831 7.8831 8.1328 8.1328 8.5557 8.5557 8.6638 8.6638 8.6831 8.6831 8.8459 8.8459 9.0880 9.0880 9.1464 9.1464 9.6321 9.6321 9.6887 9.6887 9.7394 9.7394 9.7676 9.7676 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 0.9998 0.9998 0.9842 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2066 0.1961 ( 4592 PWs) bands (ev): 4.2469 4.2469 6.0805 6.0805 6.5757 6.5757 6.6063 6.6063 6.8336 6.8336 6.9754 6.9754 7.4953 7.4953 7.5807 7.5807 7.8119 7.8119 8.1013 8.1013 8.4178 8.4178 8.5455 8.5455 8.6625 8.6625 8.8287 8.8287 8.9376 8.9376 9.1266 9.1266 9.5158 9.5158 9.6613 9.6613 9.7287 9.7287 9.9009 9.9009 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 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2066 0.3922 ( 4584 PWs) bands (ev): 4.8765 4.8765 6.3629 6.3629 6.4185 6.4185 6.7096 6.7096 6.8422 6.8422 6.9628 6.9628 7.5256 7.5256 7.6812 7.6812 7.7696 7.7696 7.8320 7.8320 8.0644 8.0644 8.4268 8.4268 8.5456 8.5456 8.6188 8.6188 9.1092 9.1092 9.1945 9.1945 9.2195 9.2195 9.4889 9.4889 9.5231 9.5231 10.3664 10.3674 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 0.9990 0.9990 0.6459 0.6459 0.2249 0.2249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2066-0.5882 ( 4582 PWs) bands (ev): 5.4872 5.4872 6.0893 6.0893 6.4363 6.4363 6.6681 6.6681 6.7683 6.7683 7.2420 7.2420 7.5214 7.5214 7.6500 7.6500 7.6724 7.6724 7.8656 7.8656 7.9200 7.9200 8.3448 8.3448 8.4575 8.4575 8.5618 8.5618 8.8861 8.8861 9.2206 9.2206 9.2816 9.2816 9.4043 9.4043 9.4722 9.4722 10.5735 10.5736 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 0.2112 0.2112 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0205 0.0980 ( 4592 PWs) bands (ev): 3.8143 3.8143 6.1513 6.1513 6.2660 6.2660 6.7489 6.7489 7.0186 7.0186 7.1929 7.1929 7.3497 7.3497 7.4735 7.4735 7.8769 7.8769 8.0855 8.0855 8.4337 8.4337 8.5942 8.5942 8.7228 8.7228 8.7821 8.7821 8.9999 8.9999 9.1627 9.1627 9.5233 9.5233 9.6775 9.6775 9.8858 9.8858 10.0312 10.0312 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 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0205 0.2941 ( 4599 PWs) bands (ev): 4.2835 4.2835 6.3065 6.3065 6.3383 6.3383 6.5790 6.5790 7.0042 7.0042 7.1224 7.1224 7.4703 7.4703 7.5304 7.5304 7.7708 7.7708 8.0160 8.0160 8.1818 8.1818 8.3522 8.3522 8.7469 8.7469 8.8393 8.8393 8.9186 8.9186 9.1240 9.1240 9.4338 9.4338 9.7252 9.7252 9.8050 9.8050 10.0099 10.0100 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0205 0.4902 ( 4594 PWs) bands (ev): 5.0491 5.0491 6.1094 6.1094 6.3342 6.3342 6.5667 6.5667 6.8129 6.8129 7.2484 7.2484 7.5566 7.5566 7.6286 7.6286 7.7483 7.7483 7.8036 7.8036 8.1173 8.1173 8.3392 8.3392 8.5664 8.5664 8.6534 8.6534 8.8691 8.8691 9.0329 9.0329 9.1352 9.1352 9.5015 9.5015 9.9208 9.9208 10.2034 10.2034 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 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2485-0.2941 ( 4606 PWs) bands (ev): 5.2823 5.2823 5.2823 5.2823 6.5734 6.5734 6.5734 6.5734 7.2780 7.2780 7.2780 7.2780 7.4635 7.4635 7.4635 7.4635 7.6876 7.6876 7.6876 7.6876 8.1146 8.1146 8.1146 8.1146 8.3292 8.3292 8.3292 8.3292 9.1314 9.1314 9.1314 9.1314 9.4526 9.4526 9.4526 9.4526 10.0246 10.0246 10.0246 10.0246 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 0.9947 0.9947 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2485-0.0980 ( 4607 PWs) bands (ev): 4.9425 4.9425 5.7517 5.7517 6.4166 6.4166 6.5639 6.5639 7.2302 7.2302 7.4440 7.4440 7.4978 7.4978 7.5402 7.5402 7.6497 7.6497 7.7787 7.7787 8.0162 8.0162 8.1676 8.1676 8.2729 8.2729 8.4728 8.4728 8.6266 8.6266 9.0427 9.0427 9.3859 9.3859 9.5380 9.5380 10.0363 10.0363 10.3881 10.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0624-0.1961 ( 4594 PWs) bands (ev): 4.7763 4.7763 5.9070 5.9070 6.3917 6.3917 6.5410 6.5410 7.0658 7.0658 7.3927 7.3927 7.4512 7.4512 7.5365 7.5365 7.7339 7.7339 7.7944 7.7944 8.0479 8.0479 8.2458 8.2458 8.4127 8.4127 8.5276 8.5276 8.9098 8.9098 9.1032 9.1032 9.4321 9.4321 9.6587 9.6587 9.9599 9.9599 10.0444 10.0445 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0624-0.0000 ( 4604 PWs) bands (ev): 4.5730 4.5730 6.0218 6.0218 6.2540 6.2540 6.5662 6.5662 7.1838 7.1838 7.3296 7.3296 7.5011 7.5011 7.5504 7.5504 7.7044 7.7044 7.9412 7.9412 8.1020 8.1020 8.1386 8.1386 8.4715 8.4715 8.5070 8.5070 8.8475 8.8475 9.0719 9.0719 9.4625 9.4625 9.7012 9.7012 9.9580 9.9580 10.0876 10.0877 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0624-0.7843 ( 4605 PWs) bands (ev): 5.3130 5.3130 5.6389 5.6389 6.5000 6.5000 6.5472 6.5472 7.0775 7.0775 7.3380 7.3380 7.4900 7.4900 7.5846 7.5846 7.6221 7.6221 7.7999 7.7999 7.9961 7.9961 8.1655 8.1655 8.4802 8.4802 8.5637 8.5637 8.6907 8.6907 9.0015 9.0015 9.1215 9.1215 9.7796 9.7796 9.8290 9.8290 10.3018 10.3018 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 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0624-0.5882 ( 4611 PWs) bands (ev): 5.4921 5.4921 5.8209 5.8209 6.2609 6.2609 6.5927 6.5927 7.0556 7.0556 7.4309 7.4309 7.5664 7.5664 7.5848 7.5848 7.6490 7.6490 7.7102 7.7102 8.1656 8.1656 8.1938 8.1938 8.2686 8.2686 8.4321 8.4321 8.5871 8.5871 8.7331 8.7331 9.2199 9.2199 9.6325 9.6325 10.1141 10.1141 10.4999 10.5000 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 0.2192 0.2192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1238-0.0980 ( 4593 PWs) bands (ev): 4.6567 4.6567 5.8458 5.8458 6.3369 6.3369 6.5678 6.5678 6.8027 6.8027 7.1827 7.1827 7.5857 7.5857 7.6398 7.6398 7.8549 7.8549 8.0029 8.0029 8.2840 8.2840 8.3978 8.3978 8.5217 8.5217 8.7088 8.7088 8.8596 8.8596 9.0653 9.0653 9.5408 9.5408 9.6379 9.6379 9.8605 9.8605 9.9195 9.9196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1238 0.2941 ( 4594 PWs) bands (ev): 5.0491 5.0491 6.1094 6.1094 6.3342 6.3342 6.5667 6.5667 6.8129 6.8129 7.2484 7.2484 7.5566 7.5566 7.6286 7.6286 7.7483 7.7483 7.8036 7.8036 8.1173 8.1173 8.3392 8.3392 8.5664 8.5664 8.6534 8.6534 8.8691 8.8691 9.0329 9.0329 9.1352 9.1352 9.5015 9.5015 9.9208 9.9208 10.2034 10.2034 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 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1238-0.6863 ( 4594 PWs) bands (ev): 5.6946 5.6946 6.1281 6.1281 6.4481 6.4481 6.5088 6.5088 6.7439 6.7439 7.4817 7.4817 7.5272 7.5272 7.5511 7.5511 7.6480 7.6480 7.6892 7.6892 8.1301 8.1301 8.2377 8.2377 8.3566 8.3566 8.4260 8.4260 8.7143 8.7143 9.0261 9.0261 9.2865 9.2865 9.5571 9.5571 9.5692 9.5692 10.6829 10.6830 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8068-0.5882 ( 4592 PWs) bands (ev): 4.7804 4.7804 5.4812 5.4812 6.5051 6.5051 6.5988 6.5988 6.7045 6.7045 6.8739 6.8739 7.6297 7.6297 7.8825 7.8825 7.9545 7.9545 8.1149 8.1149 8.1984 8.1984 8.4604 8.4604 8.6055 8.6055 8.7008 8.7008 8.8158 8.8158 9.2818 9.2818 9.6555 9.6555 9.6951 9.6951 9.7431 9.7431 9.8202 9.8202 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8068-0.3922 ( 4592 PWs) bands (ev): 4.9698 4.9698 5.6672 5.6672 6.5642 6.5642 6.5864 6.5864 6.7719 6.7719 6.8891 6.8891 7.6017 7.6017 7.8124 7.8124 7.8919 7.8919 8.0737 8.0737 8.0916 8.0916 8.3352 8.3352 8.6458 8.6458 8.6974 8.6974 8.8785 8.8785 9.1821 9.1821 9.2984 9.2984 9.5644 9.5644 9.7523 9.7523 10.0141 10.0141 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 0.8186 0.8186 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8068-0.1961 ( 4582 PWs) bands (ev): 5.4872 5.4872 6.0893 6.0893 6.4363 6.4363 6.6681 6.6681 6.7683 6.7683 7.2420 7.2420 7.5214 7.5214 7.6500 7.6500 7.6724 7.6724 7.8656 7.8656 7.9200 7.9200 8.3449 8.3449 8.4575 8.4575 8.5618 8.5618 8.8861 8.8861 9.2206 9.2206 9.2816 9.2816 9.4043 9.4043 9.4723 9.4723 10.5735 10.5736 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 0.2111 0.2111 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8068-1.1765 ( 4608 PWs) bands (ev): 6.0507 6.0507 6.3570 6.3570 6.3583 6.3583 6.3626 6.3626 6.6763 6.6763 7.5645 7.5645 7.5797 7.5797 7.6006 7.6006 7.7302 7.7302 7.7379 7.7379 7.9035 7.9035 8.1690 8.1690 8.1800 8.1800 8.3771 8.3771 8.9567 8.9567 9.2033 9.2033 9.2774 9.2774 9.3808 9.3808 9.4331 9.4331 10.8850 10.8853 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 0.4879 0.4879 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2026 ev ! total energy = -161.71680874 Ry Harris-Foulkes estimate = -161.71680875 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.03982912 Ry hartree contribution = 35.85452826 Ry xc contribution = -87.39466884 Ry ewald contribution = -99.13658345 Ry smearing contrib. (-TS) = -0.00025559 Ry convergence has been achieved in 15 iterations Writing output data file Zr2Fe.save init_run : 4.64s CPU 4.78s WALL ( 1 calls) electrons : 115.61s CPU 117.75s WALL ( 1 calls) Called by init_run: wfcinit : 4.48s CPU 4.58s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 101.75s CPU 103.62s WALL ( 15 calls) sum_band : 13.20s CPU 13.33s WALL ( 15 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 16 calls) v_h : 0.01s CPU 0.00s WALL ( 16 calls) v_xc : 0.04s CPU 0.05s WALL ( 16 calls) newd : 0.57s CPU 0.58s WALL ( 16 calls) mix_rho : 0.05s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.19s WALL ( 2108 calls) cegterg : 97.99s CPU 99.32s WALL ( 1020 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.10s WALL ( 1020 calls) addusdens : 0.28s CPU 0.29s WALL ( 15 calls) Called by *egterg: h_psi : 69.24s CPU 70.10s WALL ( 5282 calls) s_psi : 2.32s CPU 2.38s WALL ( 5282 calls) g_psi : 0.15s CPU 0.15s WALL ( 4194 calls) cdiaghg : 21.94s CPU 22.26s WALL ( 5214 calls) cegterg:over : 2.59s CPU 2.70s WALL ( 4194 calls) cegterg:upda : 2.34s CPU 2.42s WALL ( 4194 calls) cegterg:last : 1.29s CPU 1.18s WALL ( 1277 calls) cdiaghg:chol : 1.28s CPU 1.30s WALL ( 5214 calls) cdiaghg:inve : 0.58s CPU 0.62s WALL ( 5214 calls) cdiaghg:para : 1.37s CPU 1.32s WALL ( 10428 calls) Called by h_psi: h_psi:vloc : 61.56s CPU 62.55s WALL ( 5282 calls) h_psi:vnl : 7.54s CPU 7.39s WALL ( 5282 calls) add_vuspsi : 3.61s CPU 3.53s WALL ( 5282 calls) General routines calbec : 4.78s CPU 4.78s WALL ( 6302 calls) fft : 0.10s CPU 0.12s WALL ( 480 calls) ffts : 0.04s CPU 0.03s WALL ( 124 calls) fftw : 67.16s CPU 68.24s WALL ( 628488 calls) interpolate : 0.05s CPU 0.06s WALL ( 124 calls) Parallel routines fft_scatter : 23.01s CPU 23.30s WALL ( 629092 calls) PWSCF : 2m 3.66s CPU 2m 7.98s WALL This run was terminated on: 18:15:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=