Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:46:33 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 82 51 14 3940 1949 278 Max 83 52 15 3944 1974 281 Sum 5923 3691 1015 283841 141195 20039 bravais-lattice index = 14 lattice parameter (alat) = 18.8292 a.u. unit-cell volume = 4464.2320 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 38.0000 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)= 18.829230 celldm(2)= 1.000000 celldm(3)= 0.772180 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 0.772180 ) 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 1.295035 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( 0.3860899 ) 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 ) ( 0.3860899 ) 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 ) ( 0.3860899 ) 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 ) ( 0.3860899 ) 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 ) ( 0.3860899 ) 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 ) ( 0.3860899 ) 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 ) ( 0.3860899 ) 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 ) ( 0.3860899 ) 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 ) ( 0.3860899 ) 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 ) ( 0.3860899 ) 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 ) ( 0.3860899 ) 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 ) ( 0.3860899 ) 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 0.4316784), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4316784), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4316784), 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: 283841 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 141195 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 490, 156) NL pseudopotentials 2.07 Mb ( 245, 554) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3942) G-vector shells 0.01 Mb ( 1943) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.67 Mb ( 490, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 2.64 Mb ( 554, 2, 156) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 129.82610, renormalised to 130.00000 Starting wfc are 148 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 7.5 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 7.3 total cpu time spent up to now is 23.3 secs total energy = -748.25718504 Ry Harris-Foulkes estimate = -748.63829482 Ry estimated scf accuracy < 0.60482406 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 5.7 total cpu time spent up to now is 32.6 secs total energy = -747.91804502 Ry Harris-Foulkes estimate = -749.08796046 Ry estimated scf accuracy < 3.88396823 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 5.3 total cpu time spent up to now is 41.3 secs total energy = -748.52743678 Ry Harris-Foulkes estimate = -748.56991113 Ry estimated scf accuracy < 0.14310898 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.2 total cpu time spent up to now is 47.8 secs total energy = -748.55247206 Ry Harris-Foulkes estimate = -748.55635105 Ry estimated scf accuracy < 0.01375463 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 6.2 total cpu time spent up to now is 55.3 secs total energy = -748.55407754 Ry Harris-Foulkes estimate = -748.55424950 Ry estimated scf accuracy < 0.00100469 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-07, avg # of iterations = 7.7 total cpu time spent up to now is 64.1 secs total energy = -748.55434707 Ry Harris-Foulkes estimate = -748.55438538 Ry estimated scf accuracy < 0.00013283 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.7 total cpu time spent up to now is 70.4 secs total energy = -748.55435696 Ry Harris-Foulkes estimate = -748.55436667 Ry estimated scf accuracy < 0.00003724 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 76.8 secs total energy = -748.55436180 Ry Harris-Foulkes estimate = -748.55436230 Ry estimated scf accuracy < 0.00000180 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 4.2 total cpu time spent up to now is 84.0 secs total energy = -748.55436224 Ry Harris-Foulkes estimate = -748.55436232 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 3.2 total cpu time spent up to now is 90.3 secs total energy = -748.55436228 Ry Harris-Foulkes estimate = -748.55436228 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-12, avg # of iterations = 4.0 total cpu time spent up to now is 98.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17681 PWs) bands (ev): -20.8629 -20.8629 -20.8401 -20.8401 -20.7971 -20.7971 -20.7959 -20.7959 -20.7954 -20.7954 -20.7954 -20.7954 -20.7854 -20.7854 -20.7854 -20.7854 -20.7577 -20.7577 -20.7567 -20.7567 -7.6345 -7.6345 -7.6335 -7.6335 -7.5269 -7.5269 -7.5149 -7.5149 -7.5123 -7.5123 -7.5101 -7.5101 -7.4882 -7.4882 -7.4814 -7.4814 -7.4551 -7.4551 -7.3049 -7.3049 -5.8325 -5.8325 -5.8246 -5.8246 -5.7056 -5.7056 -5.6717 -5.6717 -5.6468 -5.6468 -5.5875 -5.5875 -5.5570 -5.5570 -5.5495 -5.5495 -5.5308 -5.5308 -5.5279 -5.5279 -5.4645 -5.4645 -5.4468 -5.4468 -5.4055 -5.4055 -5.3793 -5.3793 -5.3449 -5.3449 -5.3254 -5.3254 -5.2610 -5.2610 -5.2518 -5.2518 -5.1565 -5.1565 -5.1549 -5.1549 -1.1595 -1.1595 -0.5928 -0.5928 -0.5924 -0.5924 -0.5544 -0.5544 -0.5389 -0.5389 -0.5071 -0.5071 4.8892 4.8892 5.0078 5.0078 5.2231 5.2231 5.2698 5.2698 5.3714 5.3714 5.4654 5.4654 5.4954 5.4954 5.7222 5.7222 5.7414 5.7414 5.8841 5.8841 6.1103 6.1103 6.2209 6.2209 6.2304 6.2304 6.5046 6.5046 6.6127 6.6127 6.6446 6.6446 6.6871 6.6871 6.9685 6.9685 7.5196 7.5196 7.6871 7.6871 7.7980 7.7980 7.9864 7.9864 8.0631 8.0631 8.1134 8.1134 8.4035 8.4035 8.4114 8.4114 8.5893 8.5894 8.6957 8.6957 9.0926 9.0926 9.1166 9.1166 9.2214 9.2214 9.3635 9.3635 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 0.9984 0.9984 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4317 ( 17686 PWs) bands (ev): -20.8441 -20.8441 -20.8195 -20.8195 -20.8102 -20.8102 -20.7929 -20.7929 -20.7929 -20.7929 -20.7889 -20.7889 -20.7879 -20.7879 -20.7879 -20.7879 -20.7778 -20.7778 -20.7708 -20.7708 -7.5803 -7.5803 -7.5711 -7.5711 -7.5259 -7.5259 -7.5238 -7.5238 -7.5194 -7.5194 -7.5089 -7.5089 -7.4916 -7.4916 -7.4824 -7.4824 -7.4455 -7.4455 -7.3502 -7.3502 -5.7805 -5.7805 -5.7342 -5.7342 -5.6890 -5.6890 -5.6841 -5.6841 -5.6512 -5.6512 -5.5854 -5.5854 -5.5610 -5.5610 -5.5290 -5.5290 -5.5235 -5.5235 -5.4852 -5.4852 -5.4837 -5.4837 -5.4542 -5.4542 -5.4331 -5.4331 -5.3666 -5.3666 -5.3515 -5.3515 -5.3175 -5.3175 -5.3162 -5.3162 -5.2870 -5.2870 -5.2824 -5.2824 -5.2744 -5.2744 -0.9904 -0.9904 -0.6903 -0.6903 -0.5623 -0.5623 -0.5569 -0.5569 -0.5339 -0.5339 -0.5126 -0.5126 5.1873 5.1873 5.2310 5.2310 5.2441 5.2441 5.2846 5.2846 5.3316 5.3316 5.5096 5.5096 5.6787 5.6787 5.7301 5.7301 5.7839 5.7839 5.7886 5.7886 5.9453 5.9453 6.1240 6.1240 6.2013 6.2013 6.2950 6.2950 6.4209 6.4209 6.4318 6.4318 6.4510 6.4510 6.6021 6.6021 7.3318 7.3318 7.4142 7.4142 8.1333 8.1333 8.1792 8.1792 8.2614 8.2614 8.2678 8.2678 8.6111 8.6111 8.6995 8.6995 8.9049 8.9049 9.0812 9.0812 9.1797 9.1797 9.2204 9.2204 9.2986 9.2986 9.3410 9.3410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17676 PWs) bands (ev): -20.8565 -20.8565 -20.8443 -20.8443 -20.8112 -20.8112 -20.7971 -20.7971 -20.7955 -20.7955 -20.7854 -20.7854 -20.7853 -20.7853 -20.7824 -20.7824 -20.7575 -20.7575 -20.7569 -20.7569 -7.6357 -7.6357 -7.6345 -7.6345 -7.5361 -7.5361 -7.5319 -7.5319 -7.5188 -7.5188 -7.4941 -7.4941 -7.4903 -7.4903 -7.4608 -7.4608 -7.4194 -7.4194 -7.3400 -7.3400 -5.8320 -5.8320 -5.8258 -5.8258 -5.7139 -5.7139 -5.6918 -5.6918 -5.6074 -5.6074 -5.5722 -5.5722 -5.5550 -5.5550 -5.5450 -5.5450 -5.5245 -5.5245 -5.5004 -5.5004 -5.4805 -5.4805 -5.4542 -5.4542 -5.3855 -5.3855 -5.3663 -5.3663 -5.3554 -5.3554 -5.3364 -5.3364 -5.3154 -5.3154 -5.2607 -5.2607 -5.1666 -5.1666 -5.1506 -5.1506 -0.9725 -0.9725 -0.7600 -0.7600 -0.6733 -0.6733 -0.6142 -0.6142 -0.4749 -0.4749 -0.4284 -0.4284 4.7774 4.7774 5.0123 5.0123 5.1234 5.1234 5.3453 5.3453 5.3864 5.3864 5.5256 5.5256 5.5522 5.5522 5.6885 5.6885 5.7863 5.7863 5.8954 5.8954 6.0863 6.0863 6.1781 6.1781 6.2830 6.2830 6.3232 6.3232 6.4301 6.4301 6.6878 6.6878 6.7101 6.7101 7.0299 7.0299 7.3139 7.3139 7.7312 7.7312 7.9925 7.9925 8.1561 8.1561 8.2594 8.2594 8.4024 8.4024 8.4719 8.4719 8.5621 8.5621 8.8570 8.8570 8.9690 8.9690 9.0057 9.0057 9.1729 9.1729 9.2086 9.2086 9.2448 9.2448 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4317 ( 17651 PWs) bands (ev): -20.8376 -20.8376 -20.8246 -20.8246 -20.8061 -20.8061 -20.8054 -20.8054 -20.7953 -20.7953 -20.7935 -20.7935 -20.7844 -20.7844 -20.7815 -20.7815 -20.7752 -20.7752 -20.7696 -20.7696 -7.5809 -7.5809 -7.5732 -7.5732 -7.5419 -7.5419 -7.5278 -7.5278 -7.5040 -7.5040 -7.4996 -7.4996 -7.4803 -7.4803 -7.4627 -7.4627 -7.4475 -7.4475 -7.3808 -7.3808 -5.7688 -5.7688 -5.7369 -5.7369 -5.6993 -5.6993 -5.6454 -5.6454 -5.6256 -5.6256 -5.5930 -5.5930 -5.5643 -5.5643 -5.5486 -5.5486 -5.5243 -5.5243 -5.4968 -5.4968 -5.4865 -5.4865 -5.4715 -5.4715 -5.4290 -5.4290 -5.3907 -5.3907 -5.3579 -5.3579 -5.3261 -5.3261 -5.3134 -5.3134 -5.2927 -5.2927 -5.2725 -5.2725 -5.2580 -5.2580 -0.8486 -0.8486 -0.7393 -0.7393 -0.6138 -0.6138 -0.5957 -0.5957 -0.5168 -0.5168 -0.5046 -0.5046 4.9583 4.9583 5.0254 5.0254 5.0666 5.0666 5.1734 5.1734 5.4146 5.4146 5.4835 5.4835 5.7108 5.7108 5.7478 5.7478 5.9066 5.9066 6.0000 6.0000 6.0685 6.0685 6.1554 6.1554 6.2184 6.2184 6.3597 6.3597 6.3689 6.3689 6.5020 6.5020 6.5543 6.5543 6.6036 6.6036 7.5923 7.5923 7.6037 7.6037 8.2175 8.2175 8.2747 8.2747 8.4040 8.4040 8.4210 8.4210 8.7686 8.7686 8.8193 8.8193 8.8487 8.8487 8.9500 8.9500 9.0575 9.0575 9.2005 9.2005 9.2600 9.2601 9.3202 9.3202 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 0.7472 0.7472 0.5625 0.5625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17640 PWs) bands (ev): -20.8494 -20.8494 -20.8494 -20.8494 -20.8175 -20.8175 -20.7971 -20.7971 -20.7905 -20.7905 -20.7905 -20.7905 -20.7816 -20.7816 -20.7816 -20.7816 -20.7572 -20.7572 -20.7572 -20.7572 -7.6361 -7.6361 -7.6350 -7.6350 -7.5383 -7.5383 -7.5343 -7.5343 -7.5117 -7.5117 -7.5106 -7.5106 -7.4975 -7.4975 -7.4165 -7.4165 -7.3943 -7.3943 -7.3870 -7.3870 -5.8319 -5.8319 -5.8255 -5.8255 -5.7169 -5.7169 -5.7046 -5.7046 -5.5925 -5.5925 -5.5531 -5.5531 -5.5420 -5.5420 -5.5342 -5.5342 -5.5219 -5.5219 -5.5033 -5.5033 -5.4830 -5.4830 -5.4449 -5.4449 -5.4116 -5.4116 -5.3638 -5.3638 -5.3604 -5.3604 -5.3533 -5.3533 -5.3150 -5.3150 -5.2735 -5.2735 -5.1633 -5.1633 -5.1518 -5.1518 -0.8245 -0.8245 -0.7691 -0.7691 -0.7580 -0.7580 -0.6647 -0.6647 -0.4515 -0.4515 -0.4464 -0.4464 4.9846 4.9846 5.0538 5.0538 5.1234 5.1234 5.1769 5.1769 5.2141 5.2141 5.4902 5.4902 5.5751 5.5751 5.6595 5.6595 5.6805 5.6805 5.6984 5.6984 6.1089 6.1089 6.1292 6.1292 6.3538 6.3538 6.5282 6.5282 6.6118 6.6118 6.7707 6.7707 6.7867 6.7867 6.8788 6.8788 7.6318 7.6318 7.7755 7.7755 7.8044 7.8044 7.8277 7.8277 8.5059 8.5059 8.5456 8.5456 8.5773 8.5773 8.5844 8.5844 8.9497 8.9497 8.9662 8.9662 9.0362 9.0362 9.1872 9.1872 9.2795 9.2796 9.3170 9.3171 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 0.1399 0.1399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4317 ( 17640 PWs) bands (ev): -20.8298 -20.8298 -20.8298 -20.8298 -20.8124 -20.8124 -20.8022 -20.8022 -20.7963 -20.7963 -20.7963 -20.7963 -20.7819 -20.7819 -20.7819 -20.7819 -20.7712 -20.7712 -20.7712 -20.7712 -7.5791 -7.5791 -7.5772 -7.5772 -7.5391 -7.5391 -7.5350 -7.5350 -7.5016 -7.5016 -7.4998 -7.4998 -7.4761 -7.4761 -7.4384 -7.4384 -7.4298 -7.4298 -7.4224 -7.4224 -5.7615 -5.7615 -5.7368 -5.7368 -5.7083 -5.7083 -5.6320 -5.6320 -5.6017 -5.6017 -5.5919 -5.5919 -5.5525 -5.5525 -5.5399 -5.5399 -5.5274 -5.5274 -5.5112 -5.5112 -5.4989 -5.4989 -5.4800 -5.4800 -5.4728 -5.4728 -5.3963 -5.3963 -5.3416 -5.3416 -5.3314 -5.3314 -5.3039 -5.3039 -5.2923 -5.2923 -5.2633 -5.2633 -5.2631 -5.2631 -0.7669 -0.7669 -0.6847 -0.6847 -0.6718 -0.6718 -0.6628 -0.6628 -0.5093 -0.5093 -0.5091 -0.5091 4.9610 4.9610 4.9810 4.9810 5.0505 5.0505 5.1123 5.1123 5.2101 5.2101 5.2858 5.2858 5.8071 5.8071 5.8282 5.8282 5.9565 5.9565 6.0473 6.0473 6.1694 6.1694 6.2595 6.2595 6.3191 6.3191 6.3786 6.3786 6.3816 6.3816 6.5357 6.5357 6.5860 6.5860 6.5938 6.5938 7.7129 7.7129 7.8154 7.8154 8.0992 8.0992 8.1086 8.1086 8.6509 8.6509 8.6527 8.6527 8.6678 8.6678 8.8132 8.8132 8.8824 8.8825 8.9305 8.9305 8.9930 8.9930 9.0100 9.0100 9.0497 9.0497 9.3085 9.3085 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6071 ev ! total energy = -748.55436229 Ry Harris-Foulkes estimate = -748.55436229 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.96696509 Ry hartree contribution = 78.67162799 Ry xc contribution = -276.87952509 Ry ewald contribution = -486.37832449 Ry smearing contrib. (-TS) = -0.00117560 Ry convergence has been achieved in 11 iterations Writing output data file Ba5Sb3.save init_run : 2.28s CPU 2.52s WALL ( 1 calls) electrons : 87.74s CPU 90.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.61s CPU 1.71s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 74.52s CPU 75.91s WALL ( 12 calls) sum_band : 10.08s CPU 10.83s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.10s WALL ( 12 calls) newd : 3.10s CPU 3.84s WALL ( 12 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.18s WALL ( 150 calls) cegterg : 71.46s CPU 72.70s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.45s CPU 1.46s WALL ( 72 calls) addusdens : 1.03s CPU 1.70s WALL ( 12 calls) Called by *egterg: h_psi : 40.60s CPU 41.20s WALL ( 440 calls) s_psi : 6.27s CPU 6.24s WALL ( 440 calls) g_psi : 0.06s CPU 0.06s WALL ( 362 calls) cdiaghg : 18.19s CPU 18.25s WALL ( 428 calls) cegterg:over : 3.06s CPU 3.09s WALL ( 362 calls) cegterg:upda : 2.51s CPU 2.55s WALL ( 362 calls) cegterg:last : 0.85s CPU 0.83s WALL ( 72 calls) cdiaghg:chol : 0.86s CPU 0.92s WALL ( 428 calls) cdiaghg:inve : 0.76s CPU 0.72s WALL ( 428 calls) cdiaghg:para : 1.43s CPU 1.47s WALL ( 856 calls) Called by h_psi: h_psi:vloc : 30.10s CPU 30.61s WALL ( 440 calls) h_psi:vnl : 10.39s CPU 10.48s WALL ( 440 calls) add_vuspsi : 5.32s CPU 5.41s WALL ( 440 calls) General routines calbec : 6.86s CPU 6.86s WALL ( 512 calls) fft : 0.32s CPU 0.33s WALL ( 366 calls) ffts : 0.02s CPU 0.04s WALL ( 96 calls) fftw : 33.99s CPU 34.51s WALL ( 148328 calls) interpolate : 0.11s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 19.03s CPU 19.10s WALL ( 148790 calls) PWSCF : 1m34.78s CPU 1m42.10s WALL This run was terminated on: 22:48:15 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=