Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:44:23 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 61 50 14 2255 1686 248 Max 62 51 15 2258 1705 251 Sum 4417 3643 1015 162427 122097 17913 bravais-lattice index = 14 lattice parameter (alat) = 16.2573 a.u. unit-cell volume = 2557.1807 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 16.257313 celldm(2)= 1.000000 celldm(3)= 0.687202 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 0.687202 ) 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 1.455176 ) 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 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 ) ( -0.3436011 ) 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 ) ( 0.3436011 ) 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 ) ( -0.3436011 ) 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 ) ( -0.3436011 ) 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 ) ( 0.3436011 ) 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 ) ( 0.3436011 ) 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 ) ( 0.3436011 ) 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 ) ( -0.3436011 ) 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 ) ( 0.3436011 ) 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 ) ( 0.3436011 ) 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 ) ( -0.3436011 ) 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 ) ( -0.3436011 ) 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 0.3637940), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7275880), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3637940), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7275880), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3637940), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7275880), 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: 162427 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 122097 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 438, 96) NL pseudopotentials 1.44 Mb ( 219, 432) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2257) G-vector shells 0.01 Mb ( 1080) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.57 Mb ( 438, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.27 Mb ( 432, 2, 96) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 79.97368, renormalised to 80.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 52.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.04E-04, avg # of iterations = 2.3 total cpu time spent up to now is 14.1 secs total energy = -257.77665086 Ry Harris-Foulkes estimate = -258.21191361 Ry estimated scf accuracy < 0.57981243 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 6.3 total cpu time spent up to now is 22.2 secs total energy = -257.13874616 Ry Harris-Foulkes estimate = -259.21606988 Ry estimated scf accuracy < 9.16205507 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 5.9 total cpu time spent up to now is 30.1 secs total energy = -258.08838691 Ry Harris-Foulkes estimate = -258.12945902 Ry estimated scf accuracy < 0.09196256 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 4.9 total cpu time spent up to now is 36.4 secs total energy = -258.11377574 Ry Harris-Foulkes estimate = -258.11796111 Ry estimated scf accuracy < 0.01286287 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 7.2 total cpu time spent up to now is 44.6 secs total energy = -258.11703913 Ry Harris-Foulkes estimate = -258.12029911 Ry estimated scf accuracy < 0.00828400 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 3.0 total cpu time spent up to now is 49.1 secs total energy = -258.11828775 Ry Harris-Foulkes estimate = -258.11841813 Ry estimated scf accuracy < 0.00036628 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 5.9 total cpu time spent up to now is 57.3 secs total energy = -258.11863842 Ry Harris-Foulkes estimate = -258.11865950 Ry estimated scf accuracy < 0.00016090 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 4.2 total cpu time spent up to now is 62.1 secs total energy = -258.11866971 Ry Harris-Foulkes estimate = -258.11866512 Ry estimated scf accuracy < 0.00002484 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.10E-08, avg # of iterations = 11.9 total cpu time spent up to now is 71.9 secs total energy = -258.11869548 Ry Harris-Foulkes estimate = -258.11869168 Ry estimated scf accuracy < 0.00002348 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 3.2 total cpu time spent up to now is 76.5 secs total energy = -258.11870410 Ry Harris-Foulkes estimate = -258.11870065 Ry estimated scf accuracy < 0.00000266 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 7.1 total cpu time spent up to now is 84.6 secs total energy = -258.11871480 Ry Harris-Foulkes estimate = -258.11871926 Ry estimated scf accuracy < 0.00000575 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 5.3 negative rho (up, down): 2.060E-04 0.000E+00 total cpu time spent up to now is 91.6 secs total energy = -258.11872283 Ry Harris-Foulkes estimate = -258.11872839 Ry estimated scf accuracy < 0.00000426 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 3.8 negative rho (up, down): 3.428E-04 0.000E+00 total cpu time spent up to now is 96.9 secs total energy = -258.11873054 Ry Harris-Foulkes estimate = -258.11873097 Ry estimated scf accuracy < 0.00000034 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-10, avg # of iterations = 5.7 negative rho (up, down): 3.824E-04 0.000E+00 total cpu time spent up to now is 104.2 secs total energy = -258.11873127 Ry Harris-Foulkes estimate = -258.11873133 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 4.4 negative rho (up, down): 3.880E-04 0.000E+00 total cpu time spent up to now is 110.1 secs total energy = -258.11873136 Ry Harris-Foulkes estimate = -258.11873136 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 4.2 negative rho (up, down): 3.875E-04 0.000E+00 total cpu time spent up to now is 115.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15313 PWs) bands (ev): -2.1398 -2.1398 -0.3022 -0.3022 -0.0683 -0.0683 -0.0674 -0.0674 0.6341 0.6341 0.6368 0.6368 0.8893 0.8893 1.4983 1.4983 4.3173 4.3173 4.7593 4.7593 4.8029 4.8029 4.8643 4.8643 5.1864 5.1864 5.9470 5.9470 6.1290 6.1290 6.2485 6.2485 6.3058 6.3058 6.3203 6.3203 6.5101 6.5101 6.6095 6.6095 6.6699 6.6699 6.8014 6.8014 6.8349 6.8349 6.9600 6.9600 8.0101 8.0101 8.2338 8.2338 8.3789 8.3789 8.5221 8.5221 8.5646 8.5646 8.6631 8.6631 8.8553 8.8553 8.8652 8.8652 8.8746 8.8746 9.0410 9.0410 9.0434 9.0434 9.0879 9.0879 9.4263 9.4263 9.7491 9.7491 10.6431 10.6431 10.7276 10.7276 11.2707 11.2707 11.4551 11.4551 11.4833 11.4833 11.5715 11.5716 11.8062 11.8062 11.9063 11.9066 11.9229 11.9230 11.9392 11.9400 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 0.4796 0.4796 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 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 0.3638 ( 15265 PWs) bands (ev): -1.8609 -1.8609 -0.1037 -0.1037 0.0851 0.0851 0.0853 0.0853 0.1046 0.1046 0.6212 0.6212 0.6249 0.6249 1.1264 1.1264 4.4034 4.4034 4.4603 4.4603 5.0620 5.0620 5.1916 5.1916 5.4267 5.4267 5.4569 5.4569 5.8548 5.8548 6.3751 6.3751 6.5065 6.5065 6.6644 6.6644 6.7308 6.7308 6.7909 6.7909 6.9456 6.9456 6.9754 6.9754 7.0834 7.0834 7.2445 7.2445 7.2851 7.2851 8.1226 8.1226 8.2537 8.2537 8.3532 8.3532 8.3960 8.3960 8.6522 8.6522 8.8412 8.8412 9.0589 9.0589 9.0852 9.0852 9.2454 9.2454 9.2720 9.2720 9.2955 9.2955 9.4921 9.4921 9.7696 9.7696 10.5812 10.5812 10.6578 10.6578 11.1518 11.1518 11.3748 11.3748 11.4602 11.4602 11.4704 11.4704 11.7647 11.7676 11.7677 11.7717 11.7718 11.7861 11.7869 11.7970 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 0.9887 0.9887 0.2388 0.2388 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7276 ( 15290 PWs) bands (ev): -1.0602 -1.0602 -1.0602 -1.0602 0.4205 0.4205 0.4205 0.4205 0.4228 0.4228 0.4228 0.4228 0.4408 0.4408 0.4408 0.4408 4.5266 4.5266 4.5266 4.5266 4.5754 4.5754 4.5754 4.5754 5.8697 5.8697 5.8697 5.8697 6.3519 6.3519 6.3519 6.3519 6.6159 6.6159 6.6159 6.6159 6.6353 6.6353 6.6353 6.6353 7.2845 7.2845 7.2845 7.2845 7.5566 7.5566 7.5566 7.5566 7.6262 7.6262 7.6262 7.6262 8.1932 8.1932 8.1932 8.1932 8.4715 8.4715 8.4715 8.4715 8.6973 8.6973 8.6973 8.6973 9.3252 9.3252 9.3252 9.3252 9.3524 9.3524 9.3524 9.3524 10.0851 10.0851 10.0851 10.0851 10.9305 10.9305 10.9306 10.9306 11.0031 11.0031 11.0031 11.0031 11.0706 11.0706 11.0706 11.0706 11.6673 11.6676 11.6682 11.6686 11.7054 11.7057 11.7063 11.7066 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15290 PWs) bands (ev): -1.9795 -1.9795 -0.6509 -0.6509 -0.1731 -0.1731 -0.1613 -0.1613 0.7094 0.7094 0.8247 0.8247 0.9756 0.9756 1.4950 1.4950 3.8939 3.8939 4.8615 4.8615 5.0544 5.0544 5.1791 5.1791 5.3065 5.3065 5.8091 5.8091 6.0145 6.0145 6.1512 6.1512 6.4779 6.4779 6.5826 6.5826 6.6846 6.6846 6.7719 6.7719 6.9134 6.9134 6.9360 6.9360 7.0276 7.0276 7.0703 7.0703 7.6109 7.6109 7.7535 7.7535 8.1128 8.1128 8.2920 8.2920 8.3550 8.3550 8.3730 8.3730 8.7679 8.7679 8.8681 8.8681 8.8802 8.8802 9.1398 9.1398 9.2084 9.2084 9.3079 9.3079 9.3957 9.3957 10.2943 10.2943 10.4445 10.4445 10.4928 10.4928 10.7877 10.7877 10.9688 10.9688 11.2333 11.2333 11.2974 11.2974 11.5458 11.5458 11.6997 11.6998 11.7309 11.7310 11.8321 11.8321 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 0.0000 0.0000 k = 0.0000 0.3849 0.3638 ( 15278 PWs) bands (ev): -1.7085 -1.7085 -0.4257 -0.4257 -0.0269 -0.0269 0.0007 0.0007 0.2520 0.2520 0.6894 0.6894 0.7371 0.7371 0.9787 0.9787 4.4896 4.4896 4.8467 4.8467 5.0824 5.0824 5.1493 5.1493 5.4063 5.4063 5.8349 5.8349 6.0208 6.0208 6.1174 6.1174 6.3452 6.3452 6.5140 6.5140 6.7626 6.7626 6.8569 6.8569 6.9804 6.9804 7.1013 7.1013 7.2034 7.2034 7.3374 7.3374 7.5336 7.5336 7.6323 7.6323 7.9281 7.9281 8.2381 8.2381 8.2986 8.2986 8.5363 8.5363 8.6078 8.6078 9.1077 9.1077 9.1610 9.1610 9.4035 9.4035 9.5327 9.5327 9.5730 9.5730 9.7663 9.7663 9.9134 9.9134 10.2905 10.2905 10.5668 10.5668 10.6523 10.6523 10.6923 10.6923 11.0835 11.0835 11.2280 11.2281 11.2745 11.2745 11.5219 11.5219 11.5460 11.5460 11.8432 11.8432 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 0.9960 0.9960 0.3193 0.3193 0.0243 0.0243 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 0.3849-0.7276 ( 15244 PWs) bands (ev): -0.9279 -0.9279 -0.9279 -0.9279 0.1551 0.1551 0.1558 0.1558 0.3574 0.3574 0.3585 0.3585 0.4959 0.4959 0.4962 0.4962 4.5656 4.5656 4.5714 4.5714 5.1883 5.1883 5.2014 5.2014 5.8055 5.8055 5.8213 5.8213 6.1318 6.1318 6.1893 6.1893 6.5100 6.5100 6.6132 6.6132 6.8453 6.8453 6.8486 6.8486 6.9769 6.9769 6.9840 6.9840 7.1259 7.1259 7.2163 7.2163 7.7164 7.7164 7.7334 7.7334 8.0434 8.0434 8.1050 8.1050 8.5603 8.5603 8.6488 8.6488 9.0106 9.0106 9.0485 9.0485 9.3060 9.3060 9.3175 9.3175 9.4299 9.4299 9.4585 9.4585 10.0322 10.0322 10.0531 10.0531 10.6116 10.6116 10.6535 10.6535 10.6925 10.6925 10.7367 10.7367 11.1678 11.1678 11.1712 11.1712 11.3481 11.3482 11.3602 11.3603 11.5419 11.5419 11.5603 11.5605 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 0.9037 0.9037 0.3008 0.3008 0.0240 0.0240 0.0009 0.0009 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 ( 15312 PWs) bands (ev): -1.8760 -1.8760 -0.6287 -0.6287 -0.6284 -0.6284 0.0004 0.0004 0.8215 0.8215 0.9217 0.9217 0.9239 0.9239 1.4934 1.4934 3.7549 3.7549 4.8864 4.8864 4.9752 4.9752 5.5044 5.5044 5.5059 5.5059 5.7323 5.7323 5.7976 5.7976 6.1907 6.1907 6.4690 6.4690 6.8079 6.8079 6.8662 6.8662 6.9437 6.9437 6.9675 6.9675 7.0384 7.0384 7.0601 7.0601 7.1313 7.1313 7.4526 7.4526 7.7128 7.7128 7.7405 7.7405 7.8661 7.8661 8.3392 8.3392 8.3842 8.3842 8.3884 8.3884 9.0377 9.0377 9.1269 9.1269 9.1619 9.1619 9.1803 9.1803 9.8651 9.8651 9.8882 9.8882 9.9253 9.9253 9.9948 9.9948 10.2949 10.2949 10.3599 10.3599 10.8767 10.8767 11.2408 11.2408 11.3686 11.3686 11.7224 11.7224 11.7379 11.7380 11.7451 11.7452 11.8366 11.8380 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 0.0000 0.0000 k = 0.3333 0.5774 0.3638 ( 15252 PWs) bands (ev): -1.6109 -1.6109 -0.4076 -0.4076 -0.4076 -0.4076 0.0621 0.0621 0.4352 0.4352 0.7164 0.7164 0.7182 0.7182 0.9050 0.9050 4.6866 4.6866 4.7288 4.7288 5.0517 5.0517 5.4794 5.4794 5.5319 5.5319 5.7319 5.7319 5.9894 5.9894 6.0832 6.0832 6.3245 6.3245 6.4824 6.4824 6.7336 6.7336 6.8916 6.8916 6.9581 6.9581 6.9776 6.9776 7.3215 7.3215 7.6073 7.6073 7.6372 7.6372 7.6691 7.6691 7.8145 7.8145 7.9545 7.9545 8.2941 8.2941 8.3490 8.3490 8.3596 8.3596 9.1801 9.1801 9.4397 9.4397 9.4817 9.4817 9.4953 9.4953 9.7317 9.7317 9.7362 9.7362 10.1302 10.1302 10.2403 10.2403 10.4860 10.4860 10.5929 10.5929 10.6070 10.6070 10.8921 10.8921 10.9105 10.9105 11.2090 11.2090 11.2125 11.2125 11.5322 11.5322 11.8520 11.8521 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 0.9737 0.9737 0.9291 0.9291 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 0.5774-0.7276 ( 15240 PWs) bands (ev): -0.8440 -0.8440 -0.8440 -0.8440 0.1525 0.1525 0.1525 0.1525 0.1532 0.1532 0.1532 0.1532 0.5501 0.5501 0.5501 0.5501 4.9724 4.9724 4.9724 4.9724 4.9852 4.9852 4.9852 4.9852 5.9135 5.9135 5.9135 5.9135 6.2595 6.2595 6.2595 6.2595 6.4099 6.4099 6.4099 6.4099 6.9498 6.9498 6.9498 6.9498 6.9862 6.9862 6.9862 6.9862 7.0909 7.0909 7.0909 7.0909 7.1800 7.1800 7.1800 7.1800 8.5232 8.5232 8.5232 8.5232 8.6376 8.6376 8.6376 8.6376 9.1060 9.1060 9.1060 9.1060 9.4288 9.4288 9.4288 9.4288 9.4425 9.4425 9.4425 9.4425 9.5371 9.5371 9.5371 9.5371 10.8399 10.8399 10.8399 10.8399 11.0787 11.0787 11.0787 11.0787 11.0948 11.0948 11.0951 11.0952 11.1646 11.1646 11.1646 11.1646 11.3160 11.3161 11.3163 11.3166 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 0.0000 0.0000 the Fermi energy is 10.6420 ev ! total energy = -258.11873137 Ry Harris-Foulkes estimate = -258.11873137 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 101.53527899 Ry hartree contribution = 2.42710898 Ry xc contribution = -165.14088796 Ry ewald contribution = -196.93917947 Ry smearing contrib. (-TS) = -0.00105190 Ry convergence has been achieved in 16 iterations Writing output data file Zr5Sb4.save init_run : 3.70s CPU 3.83s WALL ( 1 calls) electrons : 109.36s CPU 110.35s WALL ( 1 calls) Called by init_run: wfcinit : 3.34s CPU 3.39s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 96.55s CPU 97.35s WALL ( 17 calls) sum_band : 10.88s CPU 11.01s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.09s CPU 0.10s WALL ( 17 calls) newd : 1.72s CPU 1.74s WALL ( 17 calls) mix_rho : 0.11s CPU 0.11s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 315 calls) cegterg : 93.04s CPU 93.79s WALL ( 153 calls) Called by sum_band: sum_band:bec : 1.46s CPU 1.46s WALL ( 153 calls) addusdens : 0.58s CPU 0.57s WALL ( 17 calls) Called by *egterg: h_psi : 58.86s CPU 59.63s WALL ( 953 calls) s_psi : 5.66s CPU 5.70s WALL ( 953 calls) g_psi : 0.11s CPU 0.10s WALL ( 791 calls) cdiaghg : 21.56s CPU 21.58s WALL ( 935 calls) cegterg:over : 3.83s CPU 3.82s WALL ( 791 calls) cegterg:upda : 3.05s CPU 3.02s WALL ( 791 calls) cegterg:last : 1.29s CPU 1.29s WALL ( 188 calls) cdiaghg:chol : 1.04s CPU 1.01s WALL ( 935 calls) cdiaghg:inve : 0.70s CPU 0.73s WALL ( 935 calls) cdiaghg:para : 1.46s CPU 1.47s WALL ( 1870 calls) Called by h_psi: h_psi:vloc : 47.59s CPU 48.29s WALL ( 953 calls) h_psi:vnl : 11.16s CPU 11.23s WALL ( 953 calls) add_vuspsi : 5.76s CPU 5.78s WALL ( 953 calls) General routines calbec : 6.92s CPU 7.00s WALL ( 1106 calls) fft : 0.32s CPU 0.28s WALL ( 521 calls) ffts : 0.06s CPU 0.06s WALL ( 136 calls) fftw : 52.46s CPU 53.23s WALL ( 231696 calls) interpolate : 0.14s CPU 0.14s WALL ( 136 calls) Parallel routines fft_scatter : 28.26s CPU 28.89s WALL ( 232353 calls) PWSCF : 1m56.49s CPU 1m58.64s WALL This run was terminated on: 9:46:21 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=