Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:42: 2 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 38 10 2585 1212 174 Max 64 39 11 2591 1227 179 Sum 4543 2749 757 186379 87671 12673 bravais-lattice index = 14 lattice parameter (alat) = 16.0079 a.u. unit-cell volume = 2662.9942 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 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)= 16.007869 celldm(2)= 1.000000 celldm(3)= 0.749616 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.749616 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.334016 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Ge 4.00 72.64000 Ge( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3748082 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3748082 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3748082 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3748082 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3748082 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3748082 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3748082 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3748082 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3748082 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3748082 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3748082 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3748082 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4446719), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4446719), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4446719), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 186379 G-vectors FFT dimensions: ( 81, 81, 64) Smooth grid: 87671 G-vectors FFT dimensions: ( 64, 64, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 308, 160) NL pseudopotentials 1.00 Mb ( 154, 424) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2587) G-vector shells 0.01 Mb ( 1256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.01 Mb ( 308, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 2.07 Mb ( 424, 2, 160) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 133.95510, renormalised to 134.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 52.6 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.8 secs total energy = -906.50524366 Ry Harris-Foulkes estimate = -906.89834013 Ry estimated scf accuracy < 0.58263005 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 5.0 total cpu time spent up to now is 22.0 secs total energy = -906.14010504 Ry Harris-Foulkes estimate = -907.31608894 Ry estimated scf accuracy < 3.96024084 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 4.8 total cpu time spent up to now is 29.7 secs total energy = -906.73366224 Ry Harris-Foulkes estimate = -906.81212928 Ry estimated scf accuracy < 0.25777353 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 3.0 total cpu time spent up to now is 34.9 secs total energy = -906.77320079 Ry Harris-Foulkes estimate = -906.78047478 Ry estimated scf accuracy < 0.02579895 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 4.5 total cpu time spent up to now is 41.0 secs total energy = -906.77636582 Ry Harris-Foulkes estimate = -906.77656467 Ry estimated scf accuracy < 0.00084098 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-07, avg # of iterations = 6.5 total cpu time spent up to now is 48.7 secs total energy = -906.77656525 Ry Harris-Foulkes estimate = -906.77663082 Ry estimated scf accuracy < 0.00012695 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-08, avg # of iterations = 3.2 total cpu time spent up to now is 54.5 secs total energy = -906.77659024 Ry Harris-Foulkes estimate = -906.77660567 Ry estimated scf accuracy < 0.00005058 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 2.2 total cpu time spent up to now is 59.1 secs total energy = -906.77659808 Ry Harris-Foulkes estimate = -906.77659958 Ry estimated scf accuracy < 0.00000675 Ry iteration # 9 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 63.7 secs total energy = -906.77659899 Ry Harris-Foulkes estimate = -906.77659904 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 4.0 total cpu time spent up to now is 70.0 secs total energy = -906.77659904 Ry Harris-Foulkes estimate = -906.77659905 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 2.7 total cpu time spent up to now is 75.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10907 PWs) bands (ev): -32.3530 -32.3530 -32.3241 -32.3241 -32.3241 -32.3241 -32.3218 -32.3218 -32.3143 -32.3143 -32.3143 -32.3143 -32.2923 -32.2923 -32.2811 -32.2811 -32.1997 -32.1997 -32.1992 -32.1992 -13.4579 -13.4579 -13.4554 -13.4554 -13.3722 -13.3722 -13.3668 -13.3668 -13.3541 -13.3541 -13.3519 -13.3519 -13.3382 -13.3382 -13.3340 -13.3340 -13.2484 -13.2484 -13.1531 -13.1531 -12.1518 -12.1518 -12.1402 -12.1402 -12.0231 -12.0231 -12.0178 -12.0178 -11.9999 -11.9999 -11.9584 -11.9584 -11.9502 -11.9502 -11.9462 -11.9462 -11.9257 -11.9257 -11.9138 -11.9138 -11.9084 -11.9084 -11.8674 -11.8674 -11.8273 -11.8273 -11.8254 -11.8254 -11.8211 -11.8211 -11.7603 -11.7603 -11.7325 -11.7325 -11.7250 -11.7250 -11.5590 -11.5590 -11.5576 -11.5576 1.0199 1.0199 2.1784 2.1784 2.1820 2.1820 2.6245 2.6245 2.6332 2.6332 2.6685 2.6685 6.2819 6.2819 6.8065 6.8065 7.1393 7.1393 7.1570 7.1570 7.5615 7.5615 7.5907 7.5907 7.6186 7.6186 7.9224 7.9224 7.9595 7.9595 8.4626 8.4626 8.5357 8.5357 9.0541 9.0541 9.0759 9.0759 9.1839 9.1839 9.2347 9.2347 9.2507 9.2507 9.3106 9.3106 9.3235 9.3235 9.7824 9.7824 9.8152 9.8152 9.8501 9.8501 9.9243 9.9243 9.9506 9.9506 10.4821 10.4821 10.4922 10.4922 10.7307 10.7307 11.0889 11.0889 11.2364 11.2364 11.4628 11.4628 11.4977 11.4977 11.7547 11.7547 11.7866 11.7866 12.0426 12.0426 12.0557 12.0558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4447 ( 10962 PWs) bands (ev): -32.3436 -32.3436 -32.3284 -32.3284 -32.3217 -32.3217 -32.3217 -32.3217 -32.3168 -32.3168 -32.3168 -32.3168 -32.2692 -32.2692 -32.2627 -32.2627 -32.2227 -32.2227 -32.2216 -32.2216 -13.3952 -13.3952 -13.3785 -13.3785 -13.3695 -13.3695 -13.3620 -13.3620 -13.3602 -13.3602 -13.3509 -13.3509 -13.3424 -13.3424 -13.3054 -13.3054 -13.2744 -13.2744 -13.1952 -13.1952 -12.0886 -12.0886 -12.0631 -12.0631 -12.0201 -12.0201 -12.0016 -12.0016 -12.0010 -12.0010 -11.9526 -11.9526 -11.9416 -11.9416 -11.9298 -11.9298 -11.9254 -11.9254 -11.8961 -11.8961 -11.8895 -11.8895 -11.8872 -11.8872 -11.8526 -11.8526 -11.8260 -11.8260 -11.8056 -11.8056 -11.7679 -11.7679 -11.7454 -11.7454 -11.7405 -11.7405 -11.7223 -11.7223 -11.7078 -11.7078 1.3769 1.3769 2.1808 2.1808 2.3251 2.3251 2.3266 2.3266 2.5598 2.5598 2.5649 2.5649 6.8258 6.8258 6.9218 6.9218 6.9353 6.9353 7.3410 7.3410 7.3423 7.3423 7.4459 7.4459 8.0409 8.0409 8.0709 8.0709 8.4088 8.4088 8.4089 8.4089 8.4145 8.4145 8.4600 8.4600 8.7439 8.7439 8.9949 8.9949 9.0401 9.0401 9.0472 9.0472 9.1208 9.1208 9.1908 9.1908 9.4729 9.4729 9.8083 9.8083 10.0407 10.0407 10.0690 10.0690 10.3418 10.3418 10.3587 10.3587 10.8815 10.8815 10.9265 10.9265 11.1604 11.1604 11.4745 11.4745 11.5549 11.5549 11.5699 11.5699 11.6321 11.6321 11.6635 11.6635 12.4886 12.4886 12.4951 12.4951 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 0.9998 0.9998 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 10946 PWs) bands (ev): -32.3470 -32.3470 -32.3308 -32.3308 -32.3242 -32.3242 -32.3218 -32.3218 -32.3184 -32.3184 -32.3144 -32.3144 -32.2876 -32.2876 -32.2814 -32.2814 -32.1996 -32.1996 -32.1993 -32.1993 -13.4585 -13.4585 -13.4556 -13.4556 -13.3795 -13.3795 -13.3716 -13.3716 -13.3679 -13.3679 -13.3558 -13.3558 -13.3382 -13.3382 -13.2981 -13.2981 -13.2300 -13.2300 -13.1765 -13.1765 -12.1489 -12.1489 -12.1419 -12.1419 -12.0575 -12.0575 -12.0279 -12.0279 -11.9744 -11.9744 -11.9581 -11.9581 -11.9538 -11.9538 -11.9334 -11.9334 -11.9185 -11.9185 -11.9079 -11.9079 -11.8906 -11.8906 -11.8632 -11.8632 -11.8329 -11.8329 -11.8193 -11.8193 -11.8025 -11.8025 -11.7703 -11.7703 -11.7591 -11.7591 -11.7337 -11.7337 -11.5613 -11.5613 -11.5570 -11.5570 1.2925 1.2925 1.9180 1.9180 2.0561 2.0561 2.4932 2.4932 2.6270 2.6270 2.8136 2.8136 6.3783 6.3783 6.9226 6.9226 6.9499 6.9499 7.3339 7.3339 7.5041 7.5041 7.7857 7.7857 7.8674 7.8674 7.9732 7.9732 7.9978 7.9978 8.3656 8.3656 8.3783 8.3783 8.6927 8.6927 8.7644 8.7644 8.9584 8.9584 9.1413 9.1413 9.1782 9.1782 9.2106 9.2106 9.4477 9.4477 9.7083 9.7083 9.9288 9.9288 9.9739 9.9739 10.2683 10.2683 10.3761 10.3761 10.4031 10.4031 10.5816 10.5816 10.7161 10.7161 11.1453 11.1453 11.4599 11.4599 11.5123 11.5123 11.5909 11.5909 11.7864 11.7864 11.9394 11.9394 12.0717 12.0717 12.1581 12.1581 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 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 k = 0.0000 0.3849 0.4447 ( 10947 PWs) bands (ev): -32.3395 -32.3395 -32.3273 -32.3273 -32.3256 -32.3256 -32.3220 -32.3220 -32.3185 -32.3185 -32.3177 -32.3177 -32.2673 -32.2673 -32.2632 -32.2632 -32.2224 -32.2224 -32.2217 -32.2217 -13.3983 -13.3983 -13.3851 -13.3851 -13.3745 -13.3745 -13.3703 -13.3703 -13.3504 -13.3504 -13.3449 -13.3449 -13.3192 -13.3192 -13.3147 -13.3147 -13.2600 -13.2600 -13.2156 -13.2156 -12.0826 -12.0826 -12.0657 -12.0657 -12.0338 -12.0338 -11.9933 -11.9933 -11.9801 -11.9801 -11.9632 -11.9632 -11.9441 -11.9441 -11.9403 -11.9403 -11.9194 -11.9194 -11.9056 -11.9056 -11.8973 -11.8973 -11.8812 -11.8812 -11.8535 -11.8535 -11.8186 -11.8186 -11.7833 -11.7833 -11.7814 -11.7814 -11.7617 -11.7617 -11.7477 -11.7477 -11.7125 -11.7125 -11.7008 -11.7008 1.6159 1.6159 2.1245 2.1245 2.1478 2.1478 2.4047 2.4047 2.4521 2.4521 2.5275 2.5275 6.5970 6.5970 6.7738 6.7738 6.8466 6.8466 7.1293 7.1293 7.4317 7.4317 7.8328 7.8328 8.0107 8.0107 8.2633 8.2633 8.2806 8.2806 8.3892 8.3892 8.5637 8.5637 8.6032 8.6032 8.7157 8.7157 8.9214 8.9214 8.9727 8.9727 9.1571 9.1571 9.1969 9.1969 9.2262 9.2262 9.7976 9.7976 9.8898 9.8898 10.1476 10.1476 10.3287 10.3287 10.5326 10.5326 10.6363 10.6363 11.0022 11.0022 11.1240 11.1240 11.1429 11.1429 11.1910 11.1910 11.4094 11.4094 11.6401 11.6401 11.7208 11.7208 11.8270 11.8270 11.9701 11.9701 12.3268 12.3269 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 0.6466 0.6466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 10980 PWs) bands (ev): -32.3415 -32.3415 -32.3318 -32.3318 -32.3318 -32.3318 -32.3218 -32.3218 -32.3159 -32.3159 -32.3159 -32.3159 -32.2834 -32.2834 -32.2834 -32.2834 -32.1995 -32.1995 -32.1995 -32.1995 -13.4578 -13.4578 -13.4565 -13.4565 -13.3804 -13.3804 -13.3802 -13.3802 -13.3580 -13.3580 -13.3562 -13.3562 -13.3526 -13.3526 -13.2763 -13.2763 -13.2075 -13.2075 -13.2060 -13.2060 -12.1487 -12.1487 -12.1411 -12.1411 -12.0588 -12.0588 -12.0464 -12.0464 -11.9717 -11.9717 -11.9511 -11.9511 -11.9428 -11.9428 -11.9398 -11.9398 -11.9213 -11.9213 -11.9023 -11.9023 -11.8769 -11.8769 -11.8400 -11.8400 -11.8381 -11.8381 -11.8156 -11.8156 -11.8146 -11.8146 -11.7853 -11.7853 -11.7559 -11.7559 -11.7441 -11.7441 -11.5611 -11.5611 -11.5577 -11.5577 1.6549 1.6549 1.6588 1.6588 1.9421 1.9421 2.3176 2.3176 2.7831 2.7831 2.7834 2.7834 6.7881 6.7881 6.9631 6.9631 6.9870 6.9870 7.1465 7.1465 7.1548 7.1548 7.8050 7.8050 7.8621 7.8621 7.9459 7.9459 8.0386 8.0386 8.1017 8.1017 8.5433 8.5433 8.5497 8.5497 8.9286 8.9286 8.9312 8.9312 9.2671 9.2671 9.2700 9.2700 9.3210 9.3210 9.3357 9.3357 9.8402 9.8402 9.8564 9.8564 9.8790 9.8790 10.1093 10.1093 10.4905 10.4905 10.7037 10.7037 10.7052 10.7052 10.7196 10.7196 11.2022 11.2022 11.2143 11.2143 11.6157 11.6157 11.6431 11.6431 11.7054 11.7054 12.0040 12.0040 12.1777 12.1777 12.1797 12.1797 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 0.9682 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4447 ( 10971 PWs) bands (ev): -32.3365 -32.3365 -32.3267 -32.3267 -32.3258 -32.3258 -32.3258 -32.3258 -32.3184 -32.3184 -32.3184 -32.3184 -32.2649 -32.2649 -32.2649 -32.2649 -32.2221 -32.2221 -32.2221 -32.2221 -13.3971 -13.3971 -13.3932 -13.3932 -13.3736 -13.3736 -13.3697 -13.3697 -13.3452 -13.3452 -13.3413 -13.3413 -13.3335 -13.3335 -13.2966 -13.2966 -13.2418 -13.2418 -13.2409 -13.2409 -12.0830 -12.0830 -12.0577 -12.0577 -12.0442 -12.0442 -11.9923 -11.9923 -11.9724 -11.9724 -11.9659 -11.9659 -11.9409 -11.9409 -11.9373 -11.9373 -11.9221 -11.9221 -11.9125 -11.9125 -11.8983 -11.8983 -11.8766 -11.8766 -11.8670 -11.8670 -11.8001 -11.8001 -11.7995 -11.7995 -11.7730 -11.7730 -11.7639 -11.7639 -11.7520 -11.7520 -11.7076 -11.7076 -11.7008 -11.7008 1.9317 1.9317 1.9351 1.9351 2.0821 2.0821 2.2822 2.2822 2.5024 2.5024 2.5039 2.5039 6.6475 6.6475 6.8747 6.8747 6.8988 6.8988 7.0937 7.0937 7.1202 7.1202 7.2215 7.2215 8.3554 8.3554 8.3750 8.3750 8.4299 8.4299 8.5932 8.5932 8.6102 8.6102 8.7571 8.7571 8.7647 8.7647 8.8608 8.8608 8.9413 8.9413 9.1778 9.1778 9.1805 9.1805 9.3710 9.3710 9.9309 9.9309 10.1446 10.1446 10.1530 10.1530 10.1655 10.1655 10.7136 10.7136 10.8484 10.8484 10.8546 10.8546 10.9518 10.9518 11.1877 11.1877 11.2056 11.2056 11.3851 11.3851 11.4127 11.4127 11.4661 11.4661 11.8247 11.8247 12.2235 12.2235 12.2369 12.2369 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 0.6946 0.6946 0.5520 0.5520 0.3300 0.3300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.1558 ev ! total energy = -906.77659905 Ry Harris-Foulkes estimate = -906.77659905 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -181.17091649 Ry hartree contribution = 134.98009584 Ry xc contribution = -219.40357183 Ry ewald contribution = -641.18103111 Ry smearing contrib. (-TS) = -0.00117546 Ry convergence has been achieved in 11 iterations Writing output data file Y5Ge3.save init_run : 3.33s CPU 3.46s WALL ( 1 calls) electrons : 69.72s CPU 70.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.92s CPU 2.99s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 59.81s CPU 60.32s WALL ( 12 calls) sum_band : 8.31s CPU 8.37s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.50s CPU 1.52s WALL ( 12 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 150 calls) cegterg : 58.49s CPU 58.98s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.96s WALL ( 72 calls) addusdens : 0.53s CPU 0.53s WALL ( 12 calls) Called by *egterg: h_psi : 34.83s CPU 35.27s WALL ( 329 calls) s_psi : 3.87s CPU 3.88s WALL ( 329 calls) g_psi : 0.04s CPU 0.03s WALL ( 251 calls) cdiaghg : 16.94s CPU 16.94s WALL ( 317 calls) cegterg:over : 2.25s CPU 2.29s WALL ( 251 calls) cegterg:upda : 1.35s CPU 1.35s WALL ( 251 calls) cegterg:last : 0.56s CPU 0.56s WALL ( 72 calls) cdiaghg:chol : 0.75s CPU 0.70s WALL ( 317 calls) cdiaghg:inve : 0.50s CPU 0.56s WALL ( 317 calls) cdiaghg:para : 1.20s CPU 1.20s WALL ( 634 calls) Called by h_psi: h_psi:vloc : 28.65s CPU 29.11s WALL ( 329 calls) h_psi:vnl : 6.13s CPU 6.10s WALL ( 329 calls) add_vuspsi : 3.17s CPU 3.14s WALL ( 329 calls) General routines calbec : 4.06s CPU 4.05s WALL ( 401 calls) fft : 0.27s CPU 0.25s WALL ( 366 calls) ffts : 0.02s CPU 0.04s WALL ( 96 calls) fftw : 32.99s CPU 33.50s WALL ( 146136 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 22.85s CPU 23.23s WALL ( 146598 calls) PWSCF : 1m17.31s CPU 1m19.13s WALL This run was terminated on: 22:43:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=