Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:32:38 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 60 50 14 2117 1586 232 Max 61 51 15 2121 1605 236 Sum 4381 3619 1015 152513 114749 16867 bravais-lattice index = 14 lattice parameter (alat) = 16.1923 a.u. unit-cell volume = 2400.0636 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 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)= 16.192306 celldm(2)= 1.000000 celldm(3)= 0.652779 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 0.652779 ) 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 1.531913 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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) Sb 5.00 121.76000 Sb( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.3263894 ) 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 ) ( 0.3263894 ) 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 ) ( 0.3263894 ) 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 ) ( 0.3263894 ) 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 ) ( 0.3263894 ) 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 ) ( 0.3263894 ) 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 ) ( 0.3263894 ) 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 ) ( 0.3263894 ) 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 ) ( 0.3263894 ) 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 ) ( 0.3263894 ) 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 ) ( 0.3263894 ) 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 ) ( 0.3263894 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3829782), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7659563), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3829782), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7659563), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3829782), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7659563), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 152513 G-vectors FFT dimensions: ( 81, 81, 54) Smooth grid: 114749 G-vectors FFT dimensions: ( 75, 75, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 400, 94) NL pseudopotentials 1.32 Mb ( 200, 432) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2118) G-vector shells 0.01 Mb ( 1075) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.29 Mb ( 400, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 1.24 Mb ( 432, 2, 94) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 77.97375, renormalised to 78.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 66.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.69E-04, avg # of iterations = 2.1 total cpu time spent up to now is 26.1 secs total energy = -241.03322808 Ry Harris-Foulkes estimate = -241.42620385 Ry estimated scf accuracy < 0.54726820 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 4.8 total cpu time spent up to now is 38.8 secs total energy = -241.10497589 Ry Harris-Foulkes estimate = -241.47665102 Ry estimated scf accuracy < 0.79548398 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 2.9 total cpu time spent up to now is 48.0 secs total energy = -241.25415651 Ry Harris-Foulkes estimate = -241.26655496 Ry estimated scf accuracy < 0.02025086 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 8.1 total cpu time spent up to now is 65.3 secs total energy = -241.26177385 Ry Harris-Foulkes estimate = -241.30032039 Ry estimated scf accuracy < 0.16256234 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 6.7 total cpu time spent up to now is 79.3 secs total energy = -241.27708457 Ry Harris-Foulkes estimate = -241.27906935 Ry estimated scf accuracy < 0.00482765 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-06, avg # of iterations = 8.0 total cpu time spent up to now is 92.6 secs total energy = -241.27770740 Ry Harris-Foulkes estimate = -241.27798860 Ry estimated scf accuracy < 0.00077625 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.95E-07, avg # of iterations = 8.4 total cpu time spent up to now is 109.3 secs total energy = -241.27804639 Ry Harris-Foulkes estimate = -241.27806156 Ry estimated scf accuracy < 0.00006149 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.88E-08, avg # of iterations = 6.4 total cpu time spent up to now is 121.1 secs total energy = -241.27805128 Ry Harris-Foulkes estimate = -241.27806303 Ry estimated scf accuracy < 0.00003284 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.21E-08, avg # of iterations = 6.2 total cpu time spent up to now is 131.4 secs total energy = -241.27805567 Ry Harris-Foulkes estimate = -241.27805618 Ry estimated scf accuracy < 0.00000280 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 6.0 total cpu time spent up to now is 146.2 secs total energy = -241.27805829 Ry Harris-Foulkes estimate = -241.27805972 Ry estimated scf accuracy < 0.00000404 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 4.1 total cpu time spent up to now is 156.5 secs total energy = -241.27805914 Ry Harris-Foulkes estimate = -241.27805910 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-11, avg # of iterations = 8.4 total cpu time spent up to now is 173.3 secs total energy = -241.27805928 Ry Harris-Foulkes estimate = -241.27805935 Ry estimated scf accuracy < 0.00000029 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-11, avg # of iterations = 4.1 total cpu time spent up to now is 183.1 secs total energy = -241.27805929 Ry Harris-Foulkes estimate = -241.27805931 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-11, avg # of iterations = 3.1 total cpu time spent up to now is 190.9 secs total energy = -241.27805929 Ry Harris-Foulkes estimate = -241.27805930 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 5.4 total cpu time spent up to now is 204.7 secs total energy = -241.27805930 Ry Harris-Foulkes estimate = -241.27805930 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 1.2 total cpu time spent up to now is 211.5 secs total energy = -241.27805930 Ry Harris-Foulkes estimate = -241.27805930 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 3.7 total cpu time spent up to now is 219.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14327 PWs) bands (ev): -1.4050 -1.4050 -0.2140 -0.2140 -0.2080 -0.2080 0.9217 0.9217 0.9267 0.9267 1.2962 1.2962 1.3234 1.3234 3.9773 3.9773 4.6822 4.6822 5.1611 5.1611 5.4005 5.4005 5.5052 5.5052 5.9104 5.9104 5.9546 5.9546 6.0701 6.0701 6.3187 6.3187 6.3285 6.3285 6.4676 6.4676 6.5208 6.5208 6.7001 6.7001 7.1054 7.1054 7.1843 7.1843 7.8670 7.8670 7.9238 7.9238 8.1365 8.1365 8.5817 8.5817 8.5937 8.5937 8.6549 8.6549 8.6853 8.6853 8.7407 8.7407 8.7489 8.7489 8.7577 8.7577 9.2117 9.2117 9.2761 9.2761 9.3249 9.3249 9.3309 9.3309 9.3392 9.3392 9.9599 9.9599 10.7363 10.7363 10.8177 10.8177 11.7302 11.7302 11.9392 11.9392 11.9497 11.9497 12.0133 12.0133 12.0242 12.0242 12.4262 12.4273 12.4519 12.4577 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 0.6863 0.6863 0.0055 0.0055 0.0000 0.0000 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 0.3830 ( 14328 PWs) bands (ev): -1.1002 -1.1002 -0.0169 -0.0169 -0.0115 -0.0115 0.7610 0.7610 0.8437 0.8437 0.8464 0.8464 1.5277 1.5277 3.1285 3.1285 4.7670 4.7670 4.8115 4.8115 5.0278 5.0278 5.5841 5.5841 5.7889 5.7889 5.9364 5.9364 6.5792 6.5792 6.6782 6.6782 6.7845 6.7845 6.9307 6.9307 6.9417 6.9417 7.0401 7.0401 7.2262 7.2262 7.4295 7.4295 7.4395 7.4395 7.8008 7.8008 7.8143 7.8143 8.3641 8.3641 8.4261 8.4261 8.4968 8.4968 8.6849 8.6849 8.9627 8.9627 9.0054 9.0054 9.1546 9.1546 9.1602 9.1602 9.5201 9.5201 9.5365 9.5365 9.5465 9.5465 9.9071 9.9071 9.9845 9.9845 10.8260 10.8260 10.9039 10.9039 11.7429 11.7429 11.7456 11.7456 11.8764 11.8764 11.9267 11.9273 12.1590 12.1591 12.1958 12.1959 12.2814 12.2816 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7660 ( 14304 PWs) bands (ev): -0.2719 -0.2719 -0.2719 -0.2719 0.4603 0.4603 0.4603 0.4603 0.4629 0.4629 0.4629 0.4629 2.1378 2.1378 2.1378 2.1378 4.9620 4.9620 4.9620 4.9620 5.0205 5.0205 5.0205 5.0205 5.9385 5.9385 5.9385 5.9385 6.5550 6.5550 6.5550 6.5550 6.8152 6.8152 6.8152 6.8152 6.9033 6.9033 6.9033 6.9033 7.8498 7.8498 7.8498 7.8498 8.0295 8.0295 8.0295 8.0295 8.0881 8.0881 8.0881 8.0881 8.4960 8.4960 8.4960 8.4960 8.5403 8.5403 8.5403 8.5403 9.5049 9.5049 9.5049 9.5049 9.5836 9.5836 9.5836 9.5836 9.5891 9.5891 9.5891 9.5891 10.6670 10.6670 10.6670 10.6670 11.4406 11.4406 11.4406 11.4406 11.4891 11.4891 11.4891 11.4891 11.7965 11.7965 11.7965 11.7965 11.9616 11.9617 11.9617 11.9620 12.0130 12.0130 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 0.9972 0.9972 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14306 PWs) bands (ev): -1.1351 -1.1351 -0.5115 -0.5115 -0.2779 -0.2779 0.5688 0.5688 1.0091 1.0091 1.3250 1.3250 1.5640 1.5640 3.9777 3.9777 4.9344 4.9344 5.0772 5.0772 5.3074 5.3074 5.7197 5.7197 5.7866 5.7866 5.9244 5.9244 6.0799 6.0799 6.1583 6.1583 6.4949 6.4949 6.7332 6.7332 6.8152 6.8152 6.9387 6.9387 7.1453 7.1453 7.3520 7.3520 7.7761 7.7761 7.9215 7.9215 7.9785 7.9785 8.0604 8.0604 8.4082 8.4082 8.4231 8.4231 8.4677 8.4677 8.5717 8.5717 8.8893 8.8893 8.9343 8.9343 9.1360 9.1360 9.2085 9.2085 9.2686 9.2686 9.4560 9.4560 9.6282 9.6282 10.4368 10.4368 10.5751 10.5751 10.5992 10.5992 11.1470 11.1470 11.3899 11.3899 11.7147 11.7147 11.9340 11.9340 12.0208 12.0208 12.1887 12.1888 12.3694 12.3696 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 0.0000 0.0000 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 0.3830 ( 14338 PWs) bands (ev): -0.8463 -0.8463 -0.2766 -0.2766 -0.0813 -0.0813 0.6504 0.6504 0.8121 0.8121 0.9174 0.9174 1.5319 1.5319 3.0065 3.0065 4.8156 4.8156 5.0701 5.0701 5.3681 5.3681 5.4141 5.4141 6.0795 6.0795 6.1830 6.1830 6.3705 6.3705 6.4587 6.4587 6.7430 6.7430 6.9112 6.9112 7.0053 7.0053 7.0666 7.0666 7.2761 7.2761 7.4957 7.4957 7.6360 7.6360 7.8571 7.8571 7.8796 7.8796 7.9225 7.9225 8.2966 8.2966 8.3792 8.3792 8.5366 8.5366 8.7885 8.7885 8.8499 8.8499 9.3443 9.3443 9.3526 9.3526 9.5913 9.5913 9.8280 9.8280 9.8709 9.8709 9.9432 9.9432 10.0704 10.0704 10.4844 10.4844 10.9657 10.9657 11.1958 11.1958 11.2075 11.2075 11.4517 11.4517 11.7066 11.7067 11.8306 11.8306 11.8887 11.8888 12.1179 12.1179 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7660 ( 14342 PWs) bands (ev): -0.0764 -0.0764 -0.0764 -0.0764 0.3073 0.3073 0.3074 0.3074 0.4099 0.4099 0.4101 0.4101 1.9633 1.9633 1.9636 1.9636 4.9358 4.9358 4.9490 4.9490 5.5241 5.5241 5.5532 5.5532 6.0884 6.0884 6.0954 6.0954 6.4065 6.4065 6.4311 6.4311 6.7550 6.7550 6.8655 6.8655 6.9882 6.9882 7.0326 7.0326 7.3792 7.3792 7.4138 7.4138 7.7900 7.7900 7.8116 7.8116 8.1274 8.1274 8.1469 8.1469 8.4792 8.4792 8.4944 8.4944 8.8800 8.8800 8.8958 8.8958 9.5658 9.5658 9.5750 9.5750 9.6288 9.6288 9.6293 9.6293 9.7930 9.7930 9.8118 9.8118 10.5364 10.5364 10.5507 10.5507 10.9502 10.9502 10.9926 10.9926 11.0840 11.0840 11.1134 11.1134 11.4714 11.4714 11.4974 11.4974 11.7866 11.7868 11.8099 11.8110 11.9388 11.9389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14358 PWs) bands (ev): -0.7474 -0.7474 -0.7433 -0.7433 -0.5162 -0.5162 0.4385 0.4385 1.2248 1.2248 1.2314 1.2314 1.6115 1.6115 3.9779 3.9779 4.9960 4.9960 5.3382 5.3382 5.3443 5.3443 5.5150 5.5150 5.5289 5.5289 5.9246 5.9246 6.0405 6.0405 6.1820 6.1820 6.6747 6.6747 6.8249 6.8249 7.1249 7.1249 7.2022 7.2022 7.2801 7.2801 7.4198 7.4198 7.5029 7.5029 7.8242 7.8242 8.0226 8.0226 8.0252 8.0252 8.0491 8.0491 8.0504 8.0504 8.5246 8.5246 8.5823 8.5823 8.6022 8.6022 9.1280 9.1280 9.1635 9.1635 9.1819 9.1819 9.2740 9.2740 10.0722 10.0722 10.0942 10.0942 10.2911 10.2911 10.2999 10.2999 10.6058 10.6058 10.6088 10.6088 11.0388 11.0388 11.5566 11.5566 12.1256 12.1259 12.1413 12.1413 12.1751 12.1773 12.2337 12.2348 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 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 0.3830 ( 14295 PWs) bands (ev): -0.4889 -0.4889 -0.4849 -0.4849 -0.2854 -0.2854 0.5176 0.5176 0.9288 0.9288 0.9335 0.9335 1.5276 1.5276 2.9437 2.9437 4.9846 4.9846 5.0153 5.0153 5.6144 5.6144 5.6549 5.6549 5.6668 5.6668 6.1371 6.1371 6.4433 6.4433 6.4874 6.4874 6.8699 6.8699 7.0021 7.0021 7.0284 7.0284 7.1915 7.1915 7.2641 7.2641 7.2945 7.2945 7.4303 7.4303 7.8912 7.8912 7.9743 7.9743 8.0010 8.0010 8.2946 8.2946 8.2962 8.2962 8.6103 8.6103 8.6154 8.6154 8.6979 8.6979 9.3000 9.3000 9.6251 9.6251 9.7369 9.7369 9.7730 9.7730 9.8383 9.8383 9.8479 9.8479 10.5163 10.5163 10.5777 10.5777 10.7568 10.7568 10.9908 10.9908 11.0034 11.0034 11.3465 11.3465 11.6259 11.6259 11.6764 11.6764 11.6802 11.6802 11.9053 11.9053 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 0.3270 0.3270 0.0000 0.0000 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 0.5774-0.7660 ( 14352 PWs) bands (ev): 0.1882 0.1882 0.1882 0.1882 0.1919 0.1919 0.1919 0.1919 0.2520 0.2520 0.2520 0.2520 1.8831 1.8831 1.8831 1.8831 5.2947 5.2947 5.2947 5.2947 5.3469 5.3469 5.3469 5.3469 5.9971 5.9971 5.9971 5.9971 6.7413 6.7413 6.7413 6.7413 6.7770 6.7770 6.7770 6.7770 7.1023 7.1023 7.1023 7.1023 7.3888 7.3888 7.3888 7.3888 7.4594 7.4594 7.4594 7.4594 7.8822 7.8822 7.8822 7.8822 8.8838 8.8838 8.8838 8.8838 8.8890 8.8890 8.8890 8.8890 9.7286 9.7286 9.7286 9.7286 9.7719 9.7719 9.7719 9.7719 9.8622 9.8622 9.8622 9.8622 9.8633 9.8633 9.8633 9.8633 11.1354 11.1354 11.1354 11.1354 11.3868 11.3868 11.3868 11.3868 11.4103 11.4103 11.4103 11.4103 11.5001 11.5001 11.5001 11.5002 11.9128 11.9130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.7469 ev ! total energy = -241.27805930 Ry Harris-Foulkes estimate = -241.27805930 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 100.74753350 Ry hartree contribution = 2.23983244 Ry xc contribution = -153.08807381 Ry ewald contribution = -191.17716993 Ry smearing contrib. (-TS) = -0.00018150 Ry convergence has been achieved in 17 iterations Writing output data file Zr5SiSb3.save init_run : 6.82s CPU 6.98s WALL ( 1 calls) electrons : 209.42s CPU 210.63s WALL ( 1 calls) Called by init_run: wfcinit : 6.37s CPU 6.45s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 184.80s CPU 185.82s WALL ( 18 calls) sum_band : 21.88s CPU 22.00s WALL ( 18 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.19s CPU 0.19s WALL ( 18 calls) newd : 2.21s CPU 2.25s WALL ( 18 calls) mix_rho : 0.19s CPU 0.20s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.24s WALL ( 333 calls) cegterg : 181.38s CPU 182.36s WALL ( 162 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.53s WALL ( 162 calls) addusdens : 1.10s CPU 1.11s WALL ( 18 calls) Called by *egterg: h_psi : 119.58s CPU 120.38s WALL ( 1003 calls) s_psi : 5.60s CPU 5.58s WALL ( 1003 calls) g_psi : 0.10s CPU 0.09s WALL ( 832 calls) cdiaghg : 49.67s CPU 49.69s WALL ( 985 calls) cegterg:over : 5.38s CPU 5.44s WALL ( 832 calls) cegterg:upda : 3.12s CPU 3.25s WALL ( 832 calls) cegterg:last : 1.38s CPU 1.40s WALL ( 192 calls) cdiaghg:chol : 1.78s CPU 1.73s WALL ( 985 calls) cdiaghg:inve : 1.30s CPU 1.36s WALL ( 985 calls) cdiaghg:para : 4.65s CPU 4.48s WALL ( 1970 calls) Called by h_psi: h_psi:vloc : 107.39s CPU 108.20s WALL ( 1003 calls) h_psi:vnl : 12.06s CPU 12.04s WALL ( 1003 calls) add_vuspsi : 5.52s CPU 5.51s WALL ( 1003 calls) General routines calbec : 8.54s CPU 8.51s WALL ( 1165 calls) fft : 0.72s CPU 0.71s WALL ( 552 calls) ffts : 0.16s CPU 0.16s WALL ( 144 calls) fftw : 121.90s CPU 122.80s WALL ( 231464 calls) interpolate : 0.35s CPU 0.34s WALL ( 144 calls) Parallel routines fft_scatter : 98.68s CPU 99.13s WALL ( 232160 calls) PWSCF : 3m42.64s CPU 3m45.31s WALL This run was terminated on: 9:36:23 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=