Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:35:43 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 60 39 10 7380 3869 552 Max 61 40 11 7401 3908 575 Sum 2173 1417 379 265959 139877 20243 bravais-lattice index = 14 lattice parameter (alat) = 10.1403 a.u. unit-cell volume = 2929.3911 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 320.00 number of Kohn-Sham states= 384 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 10.140270 celldm(2)= 1.000000 celldm(3)= 3.244130 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 3.244130 ) 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 0.308249 ) 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Hf 12.00 178.49000 Hf( 1.00) Mo 14.00 95.94000 Mo( 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 ) ( -1.6220649 ) 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 ) ( 1.6220649 ) 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 ) ( -1.6220649 ) 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 ) ( -1.6220649 ) 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 ) ( 1.6220649 ) 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 ) ( 1.6220649 ) 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 ) ( 1.6220649 ) 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 ) ( -1.6220649 ) 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 ) ( 1.6220649 ) 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 ) ( 1.6220649 ) 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 ) ( -1.6220649 ) 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 ) ( -1.6220649 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1027497), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1027497), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1027497), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1027497), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 265959 G-vectors FFT dimensions: ( 60, 60, 192) Smooth grid: 139877 G-vectors FFT dimensions: ( 45, 45, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.81 Mb ( 992, 384) NL pseudopotentials 6.18 Mb ( 496, 816) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.06 Mb ( 7382) G-vector shells 0.03 Mb ( 3452) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.25 Mb ( 992, 1536) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 9.56 Mb ( 816, 2, 384) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 319.97114, renormalised to 320.00000 Starting wfc are 480 randomized atomic wfcs total cpu time spent up to now is 16.5 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 53.0 secs total energy = -3232.47140839 Ry Harris-Foulkes estimate = -3235.42788236 Ry estimated scf accuracy < 3.72896168 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.6 total cpu time spent up to now is 127.4 secs total energy = -3227.22865071 Ry Harris-Foulkes estimate = -3240.58720855 Ry estimated scf accuracy < 56.53818985 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.1 total cpu time spent up to now is 200.9 secs total energy = -3233.04269942 Ry Harris-Foulkes estimate = -3235.85700982 Ry estimated scf accuracy < 26.80794108 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.8 total cpu time spent up to now is 252.3 secs total energy = -3234.54458681 Ry Harris-Foulkes estimate = -3234.79156104 Ry estimated scf accuracy < 1.74282524 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-04, avg # of iterations = 1.9 total cpu time spent up to now is 281.6 secs total energy = -3234.62560025 Ry Harris-Foulkes estimate = -3234.65207031 Ry estimated scf accuracy < 0.12519726 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-05, avg # of iterations = 6.2 total cpu time spent up to now is 346.2 secs total energy = -3234.64761348 Ry Harris-Foulkes estimate = -3234.65587228 Ry estimated scf accuracy < 0.02171911 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 3.2 total cpu time spent up to now is 385.9 secs total energy = -3234.65064497 Ry Harris-Foulkes estimate = -3234.65289173 Ry estimated scf accuracy < 0.00835997 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 4.4 total cpu time spent up to now is 430.2 secs total energy = -3234.65104845 Ry Harris-Foulkes estimate = -3234.65243275 Ry estimated scf accuracy < 0.00413037 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 3.0 total cpu time spent up to now is 466.5 secs total energy = -3234.65166938 Ry Harris-Foulkes estimate = -3234.65169699 Ry estimated scf accuracy < 0.00007082 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 4.1 total cpu time spent up to now is 512.1 secs total energy = -3234.65169450 Ry Harris-Foulkes estimate = -3234.65169957 Ry estimated scf accuracy < 0.00001349 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 549.6 secs total energy = -3234.65169665 Ry Harris-Foulkes estimate = -3234.65169745 Ry estimated scf accuracy < 0.00000248 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-10, avg # of iterations = 2.4 total cpu time spent up to now is 584.6 secs total energy = -3234.65169682 Ry Harris-Foulkes estimate = -3234.65169694 Ry estimated scf accuracy < 0.00000054 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 618.6 secs total energy = -3234.65169687 Ry Harris-Foulkes estimate = -3234.65169688 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 4.0 total cpu time spent up to now is 665.2 secs total energy = -3234.65169687 Ry Harris-Foulkes estimate = -3234.65169689 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 3.0 total cpu time spent up to now is 700.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17547 PWs) bands (ev): -43.6244 -43.6244 -43.6224 -43.6224 -43.6188 -43.6188 -43.6160 -43.6160 -43.5998 -43.5998 -43.5977 -43.5977 -43.5942 -43.5942 -43.5930 -43.5930 -42.8176 -42.8176 -42.8021 -42.8021 -42.7687 -42.7687 -42.7418 -42.7418 -42.5965 -42.5965 -42.5591 -42.5591 -42.5591 -42.5591 -42.5590 -42.5590 -42.5590 -42.5590 -42.5584 -42.5584 -42.5504 -42.5504 -42.5235 -42.5235 -42.5175 -42.5175 -42.5175 -42.5175 -42.5174 -42.5174 -42.5174 -42.5174 -18.8067 -18.8067 -18.7920 -18.7920 -18.7236 -18.7236 -18.6989 -18.6989 -18.6294 -18.6294 -18.6277 -18.6277 -18.6248 -18.6248 -18.5870 -18.5870 -18.5854 -18.5854 -18.5729 -18.5729 -18.5593 -18.5593 -18.4773 -18.4773 -18.2554 -18.2554 -18.2399 -18.2399 -18.1985 -18.1985 -18.1967 -18.1967 -17.9618 -17.9618 -17.9575 -17.9575 -17.9551 -17.9551 -17.9432 -17.9432 -17.8839 -17.8839 -17.8355 -17.8355 -17.8279 -17.8279 -17.7914 -17.7914 -16.4373 -16.4373 -16.4291 -16.4291 -16.3910 -16.3910 -16.3818 -16.3818 -16.3098 -16.3098 -16.3052 -16.3052 -16.2924 -16.2924 -16.2754 -16.2754 -16.2696 -16.2696 -16.2229 -16.2229 -16.2025 -16.2025 -16.1911 -16.1911 -16.1608 -16.1608 -16.1181 -16.1181 -16.0256 -16.0256 -15.9819 -15.9819 -15.9265 -15.9265 -15.7713 -15.7713 -15.7482 -15.7482 -15.7276 -15.7276 -15.6918 -15.6918 -15.6892 -15.6892 -15.6747 -15.6747 -15.6482 -15.6482 -15.6113 -15.6113 -15.5340 -15.5340 -15.4695 -15.4695 -15.4132 -15.4132 -15.4043 -15.4043 -15.3804 -15.3804 -15.3676 -15.3676 -15.3570 -15.3570 -10.2858 -10.2858 -10.2853 -10.2853 -10.2833 -10.2833 -10.2818 -10.2818 -10.2797 -10.2797 -10.2614 -10.2614 -10.2454 -10.2454 -10.2061 -10.2061 -10.1570 -10.1570 -10.1098 -10.1098 -10.0996 -10.0996 -10.0672 -10.0672 -10.0632 -10.0632 -10.0588 -10.0588 -10.0572 -10.0572 -10.0526 -10.0526 11.0592 11.0592 11.7544 11.7544 11.7772 11.7772 12.6446 12.6446 12.6992 12.6992 13.0414 13.0414 13.0950 13.0950 13.3203 13.3203 13.5628 13.5628 13.9460 13.9460 14.0533 14.0533 14.1151 14.1151 14.1174 14.1174 14.2232 14.2232 14.2497 14.2497 14.2841 14.2841 14.2909 14.2909 14.4500 14.4500 14.4639 14.4639 14.5328 14.5328 14.6903 14.6903 14.7297 14.7297 14.8007 14.8007 14.9283 14.9283 15.0462 15.0462 15.0703 15.0703 15.0902 15.0902 15.1291 15.1291 15.1525 15.1525 15.2403 15.2403 15.4995 15.4995 15.5060 15.5060 15.6194 15.6194 15.6441 15.6441 15.6847 15.6847 15.7034 15.7034 15.7328 15.7328 15.7531 15.7531 16.2246 16.2246 16.3355 16.3355 16.3690 16.3690 16.5224 16.5224 16.5902 16.5902 16.9300 16.9300 17.0716 17.0716 17.1630 17.1630 17.2251 17.2251 17.2522 17.2522 17.2744 17.2744 17.3078 17.3078 17.3998 17.3998 17.4442 17.4442 17.5312 17.5312 17.5913 17.5913 17.6311 17.6311 17.7586 17.7586 17.7845 17.7845 17.8150 17.8150 17.8329 17.8329 18.0120 18.0120 18.1544 18.1544 18.6291 18.6291 18.7307 18.7307 18.7346 18.7346 18.7589 18.7589 18.7598 18.7598 18.8889 18.8889 18.9261 18.9261 18.9321 18.9321 19.0540 19.0540 19.0644 19.0644 19.0839 19.0839 19.2478 19.2478 19.2936 19.2936 19.3102 19.3102 19.3346 19.3346 19.3391 19.3391 19.3503 19.3503 19.3645 19.3645 19.3835 19.3835 19.4038 19.4038 19.4536 19.4536 19.4660 19.4660 19.4765 19.4765 19.4944 19.4944 19.5010 19.5010 19.5630 19.5630 19.5818 19.5818 19.6017 19.6017 19.6593 19.6593 19.9827 19.9827 19.9968 19.9968 20.0490 20.0490 20.1458 20.1458 20.3151 20.3152 20.3578 20.3578 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 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11.3833 12.2551 12.2551 12.6597 12.6597 12.6876 12.6876 12.7859 12.7859 13.0788 13.0788 13.1783 13.1783 13.8154 13.8154 13.9223 13.9223 14.0349 14.0349 14.1348 14.1348 14.1397 14.1397 14.1720 14.1720 14.1863 14.1863 14.2001 14.2001 14.4641 14.4641 14.5213 14.5213 14.5421 14.5421 14.6251 14.6251 14.6357 14.6357 14.6685 14.6685 14.7903 14.7903 14.8195 14.8195 15.0017 15.0017 15.0423 15.0423 15.0750 15.0750 15.1003 15.1003 15.2563 15.2563 15.3539 15.3539 15.4556 15.4556 15.5118 15.5118 15.5334 15.5334 15.5505 15.5505 15.6197 15.6197 15.6590 15.6590 15.8941 15.8941 15.9343 15.9343 16.1391 16.1391 16.1812 16.1812 16.3834 16.3834 16.7256 16.7256 16.7771 16.7771 16.8123 16.8123 16.9921 16.9921 17.0187 17.0187 17.0396 17.0396 17.1954 17.1954 17.2612 17.2612 17.3658 17.3658 17.4478 17.4478 17.4590 17.4590 17.5035 17.5035 17.5608 17.5608 17.5942 17.5942 17.7218 17.7218 17.8606 17.8606 17.9683 17.9683 17.9908 17.9908 18.1143 18.1143 18.1276 18.1276 18.5638 18.5638 18.6700 18.6700 18.7144 18.7144 18.7614 18.7614 18.7797 18.7797 18.8790 18.8790 18.9445 18.9445 18.9448 18.9448 18.9669 18.9669 19.0410 19.0410 19.0425 19.0425 19.2441 19.2441 19.2454 19.2454 19.3094 19.3094 19.3222 19.3222 19.3524 19.3524 19.4039 19.4039 19.4102 19.4102 19.4178 19.4178 19.4484 19.4484 19.4546 19.4546 19.4890 19.4890 19.5060 19.5060 19.5195 19.5195 19.5667 19.5667 19.5883 19.5883 19.6003 19.6003 19.6154 19.6154 19.6430 19.6430 19.9928 19.9928 20.0086 20.0086 20.0372 20.0372 20.0691 20.0691 20.1770 20.1770 20.4098 20.4098 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1027 ( 17498 PWs) bands (ev): -43.6213 -43.6213 -43.6206 -43.6206 -43.6154 -43.6154 -43.6143 -43.6143 -43.6013 -43.6013 -43.6005 -43.6005 -43.5956 -43.5956 -43.5951 -43.5951 -42.7906 -42.7906 -42.7828 -42.7828 -42.7385 -42.7385 -42.7238 -42.7238 -42.6180 -42.6180 -42.6071 -42.6071 -42.5611 -42.5611 -42.5609 -42.5609 -42.5591 -42.5591 -42.5589 -42.5589 -42.5585 -42.5585 -42.5584 -42.5584 -42.5174 -42.5174 -42.5174 -42.5174 -42.5108 -42.5108 -42.5068 -42.5068 -18.7449 -18.7449 -18.7442 -18.7442 -18.6764 -18.6764 -18.6696 -18.6696 -18.6225 -18.6225 -18.6210 -18.6210 -18.5978 -18.5978 -18.5901 -18.5901 -18.5463 -18.5463 -18.5367 -18.5367 -18.4895 -18.4895 -18.4707 -18.4707 -18.2800 -18.2800 -18.2639 -18.2639 -18.2072 -18.2072 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-10.0595 -10.0586 -10.0586 11.7591 11.7591 11.9790 11.9790 12.7682 12.7682 13.0938 13.0938 13.1048 13.1048 13.2431 13.2431 13.5213 13.5213 13.5975 13.5975 13.9237 13.9237 14.0224 14.0224 14.0924 14.0924 14.1567 14.1567 14.3208 14.3208 14.3611 14.3611 14.4030 14.4030 14.4487 14.4487 14.4874 14.4874 14.5063 14.5063 14.5697 14.5697 14.6630 14.6630 14.8452 14.8452 14.8602 14.8602 14.9877 14.9877 15.0253 15.0253 15.2131 15.2131 15.2469 15.2469 15.3341 15.3341 15.3368 15.3368 15.4450 15.4450 15.4803 15.4803 15.5445 15.5445 15.6067 15.6067 15.6767 15.6767 15.7304 15.7304 15.8060 15.8060 15.8120 15.8120 15.9185 15.9185 16.0034 16.0034 16.0700 16.0700 16.2705 16.2705 16.3249 16.3249 16.4286 16.4286 16.6064 16.6064 16.6889 16.6889 16.7080 16.7080 16.7422 16.7422 16.7682 16.7682 16.8432 16.8432 16.8933 16.8933 16.9982 16.9982 17.0152 17.0152 17.1473 17.1473 17.1758 17.1758 17.2015 17.2015 17.2953 17.2953 17.3223 17.3223 17.3699 17.3699 17.4112 17.4112 17.5689 17.5689 17.6212 17.6212 17.6379 17.6379 17.8665 17.8665 17.9404 17.9404 18.0830 18.0830 18.3127 18.3127 18.3990 18.3990 18.5112 18.5112 18.5817 18.5817 18.6475 18.6475 18.6784 18.6784 18.7406 18.7406 18.8047 18.8047 18.8430 18.8430 18.9444 18.9444 18.9911 18.9911 19.0356 19.0356 19.0887 19.0887 19.1312 19.1312 19.2144 19.2144 19.2847 19.2847 19.3319 19.3319 19.3929 19.3929 19.5137 19.5137 19.6406 19.6406 19.7351 19.7351 19.8636 19.8636 19.9213 19.9213 20.0051 20.0051 20.0358 20.0358 20.1431 20.1431 20.1880 20.1880 20.2703 20.2703 20.3414 20.3414 20.4986 20.4986 20.5516 20.5516 20.5752 20.5752 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17464 PWs) bands (ev): -43.6182 -43.6182 -43.6177 -43.6177 -43.6120 -43.6120 -43.6111 -43.6111 -43.6042 -43.6042 -43.6036 -43.6036 -43.5977 -43.5977 -43.5975 -43.5975 -42.7563 -42.7563 -42.7355 -42.7355 -42.7249 -42.7249 -42.6768 -42.6768 -42.6667 -42.6667 -42.6379 -42.6379 -42.6009 -42.6009 -42.5987 -42.5987 -42.5589 -42.5589 -42.5589 -42.5589 -42.5584 -42.5584 -42.5583 -42.5583 -42.5174 -42.5174 -42.5172 -42.5172 -42.5063 -42.5063 -42.5030 -42.5030 -18.7037 -18.7037 -18.6904 -18.6904 -18.6523 -18.6523 -18.6355 -18.6355 -18.6237 -18.6237 -18.6143 -18.6143 -18.5768 -18.5768 -18.5729 -18.5729 -18.4689 -18.4689 -18.4493 -18.4493 -18.4302 -18.4302 -18.4025 -18.4025 -18.3588 -18.3588 -18.3029 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-10.0706 -10.0706 -10.0616 -10.0616 -10.0549 -10.0549 13.1370 13.1370 13.1415 13.1415 13.3260 13.3260 13.3735 13.3735 13.4986 13.4986 13.6137 13.6137 13.6224 13.6224 13.7383 13.7383 13.9078 13.9078 14.0428 14.0428 14.2055 14.2055 14.2455 14.2455 14.3562 14.3562 14.3800 14.3800 14.6074 14.6074 14.6588 14.6588 14.6826 14.6826 14.7771 14.7771 14.8321 14.8321 14.9161 14.9161 15.0290 15.0290 15.2330 15.2330 15.2344 15.2344 15.2376 15.2376 15.3382 15.3382 15.4249 15.4249 15.5605 15.5605 15.6567 15.6567 15.6825 15.6825 15.6900 15.6900 15.7350 15.7350 15.7495 15.7495 15.7572 15.7572 15.8471 15.8471 15.9114 15.9114 16.1411 16.1411 16.2269 16.2269 16.3384 16.3384 16.3597 16.3597 16.3703 16.3703 16.4114 16.4114 16.4920 16.4920 16.4965 16.4965 16.5014 16.5014 16.5043 16.5043 16.5321 16.5321 16.5534 16.5534 16.6385 16.6385 16.6509 16.6509 16.6554 16.6554 16.7215 16.7215 16.7229 16.7229 16.7674 16.7674 16.7743 16.7743 16.8000 16.8000 16.8106 16.8106 16.8673 16.8673 16.8822 16.8822 16.9026 16.9026 16.9206 16.9206 16.9702 16.9702 17.0723 17.0723 17.0864 17.0864 17.1344 17.1344 17.1732 17.1732 17.5047 17.5047 18.0569 18.0569 18.1874 18.1874 18.2950 18.2950 18.4110 18.4110 18.7081 18.7081 18.8089 18.8089 18.9422 18.9422 19.0975 19.0975 19.1926 19.1926 19.2228 19.2228 19.3232 19.3232 19.3529 19.3529 19.4144 19.4144 19.4282 19.4282 19.4346 19.4346 19.5099 19.5099 19.5850 19.5850 19.5870 19.5870 19.6507 19.6507 19.6585 19.6585 19.6953 19.6953 19.7429 19.7429 19.8565 19.8565 19.8958 19.8958 19.9580 19.9580 19.9827 19.9827 20.0175 20.0175 20.3703 20.3703 20.4110 20.4110 20.5333 20.5333 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1027 ( 17488 PWs) bands (ev): -43.6181 -43.6181 -43.6178 -43.6178 -43.6118 -43.6118 -43.6113 -43.6113 -43.6040 -43.6040 -43.6037 -43.6037 -43.5977 -43.5977 -43.5976 -43.5976 -42.7534 -42.7534 -42.7449 -42.7449 -42.7117 -42.7117 -42.6923 -42.6923 -42.6536 -42.6536 -42.6420 -42.6420 -42.6004 -42.6004 -42.5994 -42.5994 -42.5590 -42.5590 -42.5589 -42.5589 -42.5584 -42.5584 -42.5583 -42.5583 -42.5174 -42.5174 -42.5174 -42.5174 -42.5054 -42.5054 -42.5039 -42.5039 -18.7009 -18.7009 -18.6944 -18.6944 -18.6483 -18.6483 -18.6405 -18.6405 -18.6201 -18.6201 -18.6160 -18.6160 -18.5760 -18.5760 -18.5741 -18.5741 -18.4624 -18.4624 -18.4523 -18.4523 -18.4279 -18.4279 -18.4164 -18.4164 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-10.1136 -10.0860 -10.0860 -10.0757 -10.0757 -10.0590 -10.0590 -10.0560 -10.0560 13.1565 13.1565 13.1648 13.1648 13.2793 13.2793 13.3001 13.3001 13.5242 13.5242 13.5976 13.5976 13.7015 13.7015 13.8232 13.8232 13.9123 13.9123 13.9982 13.9982 14.1016 14.1016 14.2085 14.2085 14.4358 14.4358 14.4544 14.4544 14.5781 14.5781 14.5977 14.5977 14.7101 14.7101 14.7813 14.7813 14.8233 14.8233 14.9374 14.9374 15.0107 15.0107 15.1464 15.1464 15.2441 15.2441 15.2457 15.2457 15.3250 15.3250 15.3697 15.3697 15.6195 15.6195 15.6329 15.6329 15.6580 15.6580 15.6823 15.6823 15.7351 15.7351 15.7562 15.7562 15.8602 15.8602 15.9054 15.9054 16.0422 16.0422 16.2084 16.2084 16.2211 16.2211 16.2463 16.2463 16.2666 16.2666 16.3776 16.3776 16.4269 16.4269 16.4459 16.4459 16.4564 16.4564 16.4797 16.4797 16.5271 16.5271 16.5439 16.5439 16.5519 16.5519 16.5870 16.5870 16.6382 16.6382 16.7055 16.7055 16.7188 16.7188 16.7290 16.7290 16.7500 16.7500 16.7776 16.7776 16.8004 16.8004 16.8445 16.8445 16.8583 16.8583 16.8749 16.8749 16.8946 16.8946 16.9069 16.9069 16.9548 16.9548 17.0221 17.0221 17.0702 17.0702 17.1176 17.1176 17.3480 17.3480 17.6844 17.6844 17.7305 17.7305 17.9955 17.9955 18.5178 18.5178 18.6838 18.6838 18.7548 18.7548 18.8284 18.8284 19.0301 19.0301 19.0640 19.0640 19.0887 19.0887 19.1299 19.1299 19.1403 19.1403 19.1996 19.1996 19.2497 19.2497 19.3486 19.3486 19.4410 19.4410 19.5133 19.5133 19.5519 19.5519 19.6412 19.6412 19.6758 19.6758 19.6826 19.6826 19.8088 19.8088 19.8210 19.8210 19.9805 19.9805 20.0166 20.0166 20.0563 20.0563 20.1357 20.1357 20.1643 20.1643 20.2497 20.2497 20.3266 20.3266 20.3433 20.3433 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 17475 PWs) bands (ev): -43.6182 -43.6182 -43.6177 -43.6177 -43.6121 -43.6121 -43.6111 -43.6111 -43.6042 -43.6042 -43.6035 -43.6035 -43.5978 -43.5978 -43.5974 -43.5974 -42.7561 -42.7561 -42.7354 -42.7354 -42.7249 -42.7249 -42.6765 -42.6765 -42.6668 -42.6668 -42.6377 -42.6377 -42.6009 -42.6009 -42.5989 -42.5989 -42.5589 -42.5589 -42.5589 -42.5589 -42.5585 -42.5585 -42.5584 -42.5584 -42.5173 -42.5173 -42.5173 -42.5173 -42.5065 -42.5065 -42.5031 -42.5031 -18.6987 -18.6987 -18.6811 -18.6811 -18.6546 -18.6546 -18.6451 -18.6451 -18.6182 -18.6182 -18.6038 -18.6038 -18.5791 -18.5791 -18.5729 -18.5729 -18.4877 -18.4877 -18.4529 -18.4529 -18.4250 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-10.1437 -10.1437 -10.1035 -10.1035 -10.0975 -10.0975 -10.0684 -10.0684 -10.0653 -10.0653 -10.0456 -10.0456 12.7548 12.7548 13.2167 13.2167 13.2356 13.2356 13.6293 13.6293 13.6455 13.6455 13.7668 13.7668 13.9108 13.9108 13.9218 13.9218 13.9423 13.9423 13.9487 13.9487 13.9985 13.9985 14.2385 14.2385 14.2916 14.2916 14.4533 14.4533 14.4787 14.4787 14.6083 14.6083 14.7738 14.7738 14.7874 14.7874 14.9088 14.9088 14.9494 14.9494 14.9725 14.9725 15.2065 15.2065 15.2984 15.2984 15.4663 15.4663 15.4881 15.4881 15.4982 15.4982 15.5121 15.5121 15.5643 15.5643 15.6122 15.6122 15.6160 15.6160 15.6522 15.6522 15.6641 15.6641 15.7329 15.7329 15.8046 15.8046 15.8463 15.8463 15.8633 15.8633 15.9059 15.9059 16.0547 16.0547 16.2251 16.2251 16.2556 16.2556 16.3022 16.3022 16.3172 16.3172 16.3668 16.3668 16.4061 16.4061 16.4131 16.4131 16.4560 16.4560 16.4777 16.4777 16.4974 16.4974 16.5708 16.5708 16.6180 16.6180 16.6569 16.6569 16.7382 16.7382 16.8657 16.8657 16.8908 16.8908 16.9118 16.9118 16.9533 16.9533 17.0026 17.0026 17.0222 17.0222 17.0319 17.0319 17.1049 17.1049 17.2554 17.2554 17.2605 17.2605 17.4953 17.4953 17.5093 17.5093 17.5602 17.5602 17.6003 17.6003 18.0511 18.0511 18.1056 18.1056 18.1481 18.1481 18.3430 18.3430 18.3886 18.3886 18.4434 18.4434 18.4932 18.4932 18.5664 18.5664 18.7868 18.7868 18.8682 18.8682 18.9705 18.9705 19.0468 19.0468 19.0864 19.0864 19.1876 19.1876 19.4583 19.4583 19.4969 19.4969 19.7605 19.7605 19.8083 19.8083 19.9362 19.9362 20.0620 20.0620 20.1107 20.1107 20.2944 20.2944 20.3063 20.3063 20.3412 20.3412 20.4222 20.4222 20.4856 20.4856 20.5248 20.5248 20.5343 20.5343 20.6033 20.6033 20.6333 20.6333 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.1027 ( 17474 PWs) bands (ev): -43.6181 -43.6181 -43.6179 -43.6179 -43.6118 -43.6118 -43.6114 -43.6114 -43.6040 -43.6040 -43.6036 -43.6036 -43.5977 -43.5977 -43.5975 -43.5975 -42.7533 -42.7533 -42.7448 -42.7448 -42.7116 -42.7116 -42.6922 -42.6922 -42.6535 -42.6535 -42.6418 -42.6418 -42.6005 -42.6005 -42.5995 -42.5995 -42.5589 -42.5589 -42.5589 -42.5589 -42.5585 -42.5585 -42.5584 -42.5584 -42.5173 -42.5173 -42.5173 -42.5173 -42.5056 -42.5056 -42.5040 -42.5040 -18.6964 -18.6964 -18.6845 -18.6845 -18.6518 -18.6518 -18.6472 -18.6472 -18.6179 -18.6179 -18.6042 -18.6042 -18.5781 -18.5781 -18.5738 -18.5738 -18.4790 -18.4790 -18.4599 -18.4599 -18.4249 -18.4249 -18.4155 -18.4155 -18.3400 -18.3400 -18.3133 -18.3133 -18.2344 -18.2344 -18.2240 -18.2240 -17.9480 -17.9480 -17.9449 -17.9449 -17.9331 -17.9331 -17.9265 -17.9265 -17.9115 -17.9115 -17.9031 -17.9031 -17.8828 -17.8828 -17.8771 -17.8771 -16.4333 -16.4333 -16.4271 -16.4271 -16.3988 -16.3988 -16.3729 -16.3729 -16.2584 -16.2584 -16.2438 -16.2438 -16.2123 -16.2123 -16.1831 -16.1831 -16.1620 -16.1620 -16.1390 -16.1390 -16.1213 -16.1213 -16.0761 -16.0761 -16.0218 -16.0218 -16.0101 -16.0101 -15.9959 -15.9959 -15.9806 -15.9806 -15.9057 -15.9057 -15.9016 -15.9016 -15.8543 -15.8543 -15.8248 -15.8248 -15.8004 -15.8004 -15.7663 -15.7663 -15.7430 -15.7430 -15.7313 -15.7313 -15.6909 -15.6909 -15.6766 -15.6766 -15.6538 -15.6538 -15.6015 -15.6015 -15.5333 -15.5333 -15.5149 -15.5149 -15.4599 -15.4599 -15.4382 -15.4382 -10.2986 -10.2986 -10.2914 -10.2914 -10.2897 -10.2897 -10.2518 -10.2518 -10.2369 -10.2369 -10.2079 -10.2079 -10.2002 -10.2002 -10.1820 -10.1820 -10.1658 -10.1658 -10.1514 -10.1514 -10.1452 -10.1452 -10.1042 -10.1042 -10.0968 -10.0968 -10.0682 -10.0682 -10.0654 -10.0654 -10.0457 -10.0457 12.8114 12.8114 12.9750 12.9750 13.5227 13.5227 13.6379 13.6379 13.6451 13.6451 13.7409 13.7409 13.8637 13.8637 13.8791 13.8791 13.9305 13.9305 13.9457 13.9457 14.0458 14.0458 14.1113 14.1113 14.3707 14.3707 14.4333 14.4333 14.5569 14.5569 14.5936 14.5936 14.7676 14.7676 14.7806 14.7806 14.8454 14.8454 14.8775 14.8775 15.0666 15.0666 15.2037 15.2037 15.3479 15.3479 15.4602 15.4602 15.4919 15.4919 15.5043 15.5043 15.5300 15.5300 15.5522 15.5522 15.5907 15.5907 15.6171 15.6171 15.6915 15.6915 15.7059 15.7059 15.7564 15.7564 15.7774 15.7774 15.8250 15.8250 15.9276 15.9276 15.9444 15.9444 16.0613 16.0613 16.1303 16.1303 16.1458 16.1458 16.2555 16.2555 16.2875 16.2875 16.3322 16.3322 16.3531 16.3531 16.3693 16.3693 16.4457 16.4457 16.5179 16.5179 16.5791 16.5791 16.6012 16.6012 16.6479 16.6479 16.7365 16.7365 16.7553 16.7553 16.8243 16.8243 16.8443 16.8443 16.8928 16.8928 16.9441 16.9441 16.9939 16.9939 17.0600 17.0600 17.1374 17.1374 17.1761 17.1761 17.2344 17.2344 17.2611 17.2611 17.3444 17.3444 17.4340 17.4340 17.6401 17.6401 17.7977 17.7977 17.9223 17.9223 17.9794 17.9794 18.2232 18.2232 18.3251 18.3251 18.4286 18.4286 18.4762 18.4762 18.5509 18.5509 18.6261 18.6261 18.7577 18.7577 18.8561 18.8561 18.8911 18.8911 18.9388 18.9388 19.0817 19.0817 19.1646 19.1646 19.5246 19.5246 19.6059 19.6059 19.7039 19.7039 19.8866 19.8866 19.9299 19.9299 19.9932 19.9932 20.1288 20.1288 20.1659 20.1659 20.2346 20.2346 20.3456 20.3456 20.4404 20.4404 20.4717 20.4717 20.5127 20.5127 20.5293 20.5293 20.6513 20.6513 20.7136 20.7136 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0642 0.0642 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.8859 ev ! total energy = -3234.65169687 Ry Harris-Foulkes estimate = -3234.65169688 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -610.81868495 Ry hartree contribution = 467.49374719 Ry xc contribution = -644.16054150 Ry ewald contribution = -2447.16558575 Ry smearing contrib. (-TS) = -0.00063186 Ry convergence has been achieved in 15 iterations Writing output data file HfMo2.save init_run : 17.52s CPU 13.71s WALL ( 1 calls) electrons : 819.10s CPU 684.40s WALL ( 1 calls) Called by init_run: wfcinit : 15.14s CPU 12.19s WALL ( 1 calls) potinit : 0.20s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 666.09s CPU 602.35s WALL ( 15 calls) sum_band : 134.25s CPU 70.52s WALL ( 15 calls) v_of_rho : 0.85s CPU 0.45s WALL ( 16 calls) v_h : 0.05s CPU 0.02s WALL ( 16 calls) v_xc : 0.80s CPU 0.43s WALL ( 16 calls) newd : 17.16s CPU 10.36s WALL ( 16 calls) mix_rho : 1.05s CPU 0.57s WALL ( 15 calls) Called by c_bands: init_us_2 : 2.04s CPU 1.07s WALL ( 248 calls) cegterg : 635.71s CPU 586.16s WALL ( 120 calls) Called by sum_band: sum_band:bec : 15.07s CPU 7.65s WALL ( 120 calls) addusdens : 8.05s CPU 5.40s WALL ( 15 calls) Called by *egterg: h_psi : 257.64s CPU 204.52s WALL ( 579 calls) s_psi : 63.08s CPU 63.68s WALL ( 579 calls) g_psi : 0.66s CPU 0.68s WALL ( 451 calls) cdiaghg : 225.98s CPU 229.81s WALL ( 571 calls) cegterg:over : 36.42s CPU 36.50s WALL ( 451 calls) cegterg:upda : 25.50s CPU 26.11s WALL ( 451 calls) cegterg:last : 13.07s CPU 13.19s WALL ( 120 calls) cdiaghg:chol : 15.49s CPU 15.74s WALL ( 571 calls) cdiaghg:inve : 12.14s CPU 12.38s WALL ( 571 calls) cdiaghg:para : 29.20s CPU 29.51s WALL ( 1142 calls) Called by h_psi: h_psi:vloc : 176.60s CPU 122.38s WALL ( 579 calls) h_psi:vnl : 78.86s CPU 80.51s WALL ( 579 calls) add_vuspsi : 40.78s CPU 42.34s WALL ( 579 calls) General routines calbec : 79.34s CPU 59.17s WALL ( 699 calls) fft : 2.44s CPU 1.25s WALL ( 480 calls) ffts : 0.27s CPU 0.14s WALL ( 124 calls) fftw : 224.17s CPU 142.69s WALL ( 579368 calls) interpolate : 0.53s CPU 0.27s WALL ( 124 calls) Parallel routines fft_scatter : 62.85s CPU 49.16s WALL ( 579972 calls) PWSCF : 14m 6.19s CPU 11m53.95s WALL This run was terminated on: 0:47:37 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=