Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:21 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 121 100 28 4445 3328 488 Max 122 101 29 4448 3349 490 Sum 4381 3631 1015 160087 120199 17601 bravais-lattice index = 14 lattice parameter (alat) = 16.2142 a.u. unit-cell volume = 2515.4629 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 16.214227 celldm(2)= 1.000000 celldm(3)= 0.681394 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 0.681394 ) 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 1.467579 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 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 ) ( 0.3406972 ) 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 ) ( 0.3406972 ) 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 ) ( 0.3406972 ) 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 ) ( 0.3406972 ) 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 ) ( 0.3406972 ) 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 ) ( 0.3406972 ) 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 ) ( 0.3406972 ) 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 ) ( 0.3406972 ) 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 ) ( 0.3406972 ) 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 ) ( 0.3406972 ) 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 ) ( 0.3406972 ) 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 ) ( 0.3406972 ) 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 0.3668947), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7337894), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3668947), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7337894), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3668947), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7337894), 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: 160087 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 120199 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 840, 92) NL pseudopotentials 2.77 Mb ( 420, 432) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.03 Mb ( 4448) G-vector shells 0.02 Mb ( 1967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.72 Mb ( 840, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 1.21 Mb ( 432, 2, 92) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 75.97033, renormalised to 76.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 60.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 2.4 total cpu time spent up to now is 19.5 secs total energy = -228.27073256 Ry Harris-Foulkes estimate = -228.58621359 Ry estimated scf accuracy < 0.46147548 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 4.3 total cpu time spent up to now is 27.7 secs total energy = -228.32069173 Ry Harris-Foulkes estimate = -228.59316647 Ry estimated scf accuracy < 0.55983536 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 2.7 total cpu time spent up to now is 34.5 secs total energy = -228.42332338 Ry Harris-Foulkes estimate = -228.46451228 Ry estimated scf accuracy < 0.09169869 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.6 total cpu time spent up to now is 42.3 secs total energy = -228.44321881 Ry Harris-Foulkes estimate = -228.47007447 Ry estimated scf accuracy < 0.09606907 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.7 total cpu time spent up to now is 47.7 secs total energy = -228.45520765 Ry Harris-Foulkes estimate = -228.45610356 Ry estimated scf accuracy < 0.00216083 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 2.84E-06, avg # of iterations = 13.4 total cpu time spent up to now is 61.2 secs total energy = -228.45794894 Ry Harris-Foulkes estimate = -228.45937249 Ry estimated scf accuracy < 0.00559923 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 2.84E-06, avg # of iterations = 9.7 total cpu time spent up to now is 69.2 secs total energy = -228.45842634 Ry Harris-Foulkes estimate = -228.45846861 Ry estimated scf accuracy < 0.00017940 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-07, avg # of iterations = 5.9 total cpu time spent up to now is 78.8 secs total energy = -228.45854802 Ry Harris-Foulkes estimate = -228.45858123 Ry estimated scf accuracy < 0.00014618 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 1.2 total cpu time spent up to now is 83.8 secs total energy = -228.45854231 Ry Harris-Foulkes estimate = -228.45855624 Ry estimated scf accuracy < 0.00003703 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-08, avg # of iterations = 5.7 total cpu time spent up to now is 92.5 secs total energy = -228.45855812 Ry Harris-Foulkes estimate = -228.45857122 Ry estimated scf accuracy < 0.00007097 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-08, avg # of iterations = 2.3 total cpu time spent up to now is 97.6 secs total energy = -228.45855254 Ry Harris-Foulkes estimate = -228.45856074 Ry estimated scf accuracy < 0.00002269 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 5.0 total cpu time spent up to now is 105.5 secs total energy = -228.45855890 Ry Harris-Foulkes estimate = -228.45856526 Ry estimated scf accuracy < 0.00002429 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 110.9 secs total energy = -228.45855981 Ry Harris-Foulkes estimate = -228.45856085 Ry estimated scf accuracy < 0.00000281 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-09, avg # of iterations = 6.2 total cpu time spent up to now is 120.4 secs total energy = -228.45856212 Ry Harris-Foulkes estimate = -228.45856296 Ry estimated scf accuracy < 0.00000723 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-09, avg # of iterations = 1.0 total cpu time spent up to now is 125.2 secs total energy = -228.45856173 Ry Harris-Foulkes estimate = -228.45856223 Ry estimated scf accuracy < 0.00000394 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-09, avg # of iterations = 3.3 total cpu time spent up to now is 130.6 secs total energy = -228.45856176 Ry Harris-Foulkes estimate = -228.45856188 Ry estimated scf accuracy < 0.00000142 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 5.0 total cpu time spent up to now is 136.8 secs total energy = -228.45856192 Ry Harris-Foulkes estimate = -228.45856193 Ry estimated scf accuracy < 0.00000024 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 5.1 total cpu time spent up to now is 143.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14977 PWs) bands (ev): -1.8208 -1.8208 -0.8051 -0.8051 -0.7991 -0.7991 0.3582 0.3582 0.3651 0.3651 0.5981 0.5981 3.1711 3.1711 4.0246 4.0246 4.4175 4.4175 4.9000 4.9000 5.0254 5.0254 5.2825 5.2825 5.3444 5.3444 5.6754 5.6754 5.7567 5.7567 5.8144 5.8144 6.0036 6.0036 6.2358 6.2358 6.2740 6.2740 6.6117 6.6117 6.7762 6.7762 6.9416 6.9416 7.2584 7.2584 7.5519 7.5519 7.6024 7.6024 7.6027 7.6027 8.0362 8.0362 8.0717 8.0717 8.2753 8.2753 8.2902 8.2902 8.7252 8.7252 8.7312 8.7312 8.7346 8.7346 8.7384 8.7384 8.8450 8.8450 9.1420 9.1420 9.1668 9.1668 9.5976 9.5976 9.9681 9.9681 10.0456 10.0456 11.0335 11.0335 11.4607 11.4607 11.5169 11.5170 11.5533 11.5534 11.5735 11.5737 11.6464 11.6471 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 0.0004 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 k = 0.0000 0.0000 0.3669 ( 15079 PWs) bands (ev): -1.5559 -1.5559 -0.6270 -0.6270 -0.6220 -0.6220 0.0943 0.0943 0.2278 0.2278 0.2321 0.2321 3.3756 3.3756 4.3473 4.3473 4.3702 4.3702 4.4203 4.4203 4.8954 4.8954 4.9871 4.9871 5.2957 5.2957 5.4700 5.4700 6.0436 6.0436 6.1894 6.1894 6.2307 6.2307 6.2712 6.2712 6.3575 6.3575 6.5345 6.5345 6.7790 6.7790 6.9165 6.9165 7.2987 7.2987 7.3333 7.3333 7.4954 7.4954 7.9948 7.9948 8.1071 8.1071 8.2783 8.2783 8.2942 8.2942 8.6531 8.6531 8.6635 8.6635 8.9218 8.9218 8.9385 8.9385 8.9548 8.9548 9.0908 9.0908 9.1766 9.1766 9.2153 9.2153 9.2570 9.2570 10.0737 10.0737 10.1549 10.1549 11.1822 11.1822 11.1824 11.1824 11.3697 11.3702 11.3861 11.3861 11.3972 11.3972 11.4384 11.4384 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 k = 0.0000 0.0000-0.7338 ( 15072 PWs) bands (ev): -0.8318 -0.8318 -0.8318 -0.8318 -0.1836 -0.1836 -0.1836 -0.1836 -0.1823 -0.1823 -0.1823 -0.1823 3.9760 3.9760 3.9760 3.9760 4.6010 4.6010 4.6010 4.6010 4.6687 4.6687 4.6687 4.6687 5.2122 5.2122 5.2122 5.2122 6.0324 6.0324 6.0324 6.0324 6.2556 6.2556 6.2556 6.2556 6.3311 6.3311 6.3311 6.3311 7.3745 7.3745 7.3745 7.3745 7.3848 7.3848 7.3848 7.3848 7.4328 7.4328 7.4328 7.4328 8.3937 8.3937 8.3937 8.3937 8.4165 8.4165 8.4165 8.4165 9.1289 9.1289 9.1289 9.1289 9.1498 9.1498 9.1498 9.1498 9.2588 9.2588 9.2588 9.2588 9.7437 9.7437 9.7437 9.7437 10.7017 10.7017 10.7017 10.7017 10.7496 10.7496 10.7496 10.7496 11.0602 11.0602 11.0602 11.0602 11.4560 11.4577 11.4591 11.4597 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 ( 15022 PWs) bands (ev): -1.6005 -1.6005 -1.0510 -1.0510 -0.8536 -0.8536 0.2592 0.2592 0.4133 0.4133 0.6280 0.6280 2.9950 2.9950 4.3202 4.3202 4.5384 4.5384 4.9669 4.9669 5.0671 5.0671 5.3417 5.3417 5.4528 5.4528 5.6985 5.6985 5.7862 5.7862 5.8159 5.8159 5.9524 5.9524 6.1282 6.1282 6.3134 6.3134 6.4512 6.4512 6.6665 6.6665 6.9964 6.9964 7.0823 7.0823 7.6466 7.6466 7.6838 7.6838 7.8012 7.8012 8.1410 8.1410 8.1773 8.1773 8.2452 8.2452 8.4153 8.4153 8.4552 8.4552 8.5442 8.5442 8.7530 8.7530 8.7585 8.7585 8.8713 8.8713 8.9015 8.9015 9.4414 9.4414 9.7528 9.7528 9.9014 9.9014 10.1648 10.1648 10.7330 10.7330 10.9834 10.9834 11.0472 11.0472 11.1836 11.1836 11.2587 11.2587 11.3916 11.3916 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 0.9997 0.9997 0.0520 0.0520 0.0000 0.0000 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 0.3669 ( 15013 PWs) bands (ev): -1.3482 -1.3482 -0.8455 -0.8455 -0.6774 -0.6774 0.1523 0.1523 0.1645 0.1645 0.2443 0.2443 3.0135 3.0135 4.3188 4.3188 4.5065 4.5065 4.5504 4.5504 4.8092 4.8092 5.1331 5.1331 5.6841 5.6841 5.8435 5.8435 5.9964 5.9964 6.0361 6.0361 6.1952 6.1952 6.3715 6.3715 6.4973 6.4973 6.5283 6.5283 6.8648 6.8648 6.9249 6.9249 7.2321 7.2321 7.3261 7.3261 7.4578 7.4578 7.5433 7.5433 8.0824 8.0824 8.2735 8.2735 8.2943 8.2943 8.5760 8.5760 8.8328 8.8328 8.8433 8.8433 8.8843 8.8843 9.0068 9.0068 9.1980 9.1980 9.2954 9.2954 9.3528 9.3528 9.6803 9.6803 9.8509 9.8509 10.3093 10.3093 10.4479 10.4479 10.8655 10.8655 10.9285 10.9285 11.0146 11.0146 11.0708 11.0709 11.1408 11.1408 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 0.6912 0.6912 0.0000 0.0000 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 0.3849-0.7338 ( 15002 PWs) bands (ev): -0.6681 -0.6681 -0.6680 -0.6680 -0.3236 -0.3236 -0.3232 -0.3232 -0.2286 -0.2286 -0.2283 -0.2283 3.4767 3.4767 3.4786 3.4786 4.5240 4.5240 4.5320 4.5320 5.3187 5.3187 5.3256 5.3256 5.6674 5.6674 5.6877 5.6877 5.7931 5.7931 5.8238 5.8238 6.2631 6.2631 6.3332 6.3332 6.4225 6.4225 6.4375 6.4375 7.1279 7.1279 7.1514 7.1514 7.3678 7.3678 7.3693 7.3693 7.4881 7.4881 7.4922 7.4922 8.4413 8.4413 8.4568 8.4568 8.5262 8.5262 8.5416 8.5416 8.8696 8.8696 8.8744 8.8744 9.2007 9.2007 9.2109 9.2109 9.3838 9.3838 9.3888 9.3888 9.8622 9.8622 9.8659 9.8659 10.2340 10.2340 10.2719 10.2719 10.4744 10.4744 10.5043 10.5044 10.7593 10.7593 10.7859 10.7859 11.1573 11.1574 11.1651 11.1664 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 0.4942 0.4942 0.4255 0.4255 0.0000 0.0000 0.0000 0.0000 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 ( 15042 PWs) bands (ev): -1.3037 -1.3037 -1.3000 -1.3000 -0.9435 -0.9435 0.1594 0.1594 0.5657 0.5657 0.5676 0.5676 2.9438 2.9438 4.7454 4.7454 4.7509 4.7509 4.8140 4.8140 4.8538 4.8538 5.2068 5.2068 5.3827 5.3827 5.4598 5.4598 5.6544 5.6544 5.7749 5.7749 6.1568 6.1568 6.5308 6.5308 6.5776 6.5776 6.6035 6.6035 6.6446 6.6446 6.7218 6.7218 6.9579 6.9579 7.8164 7.8164 7.8328 7.8328 7.8961 7.8961 7.9238 7.9238 7.9599 7.9599 8.0452 8.0452 8.4950 8.4950 8.5132 8.5132 8.5331 8.5331 8.6917 8.6917 8.7050 8.7050 8.7310 8.7310 9.5696 9.5696 9.5901 9.5901 9.7585 9.7585 9.8246 9.8246 10.2192 10.2192 10.2777 10.2777 10.5710 10.5710 10.9535 10.9535 11.2795 11.2795 11.3564 11.3564 11.4900 11.4902 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 0.9995 0.9995 0.9394 0.9394 0.0000 0.0000 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 0.3669 ( 15024 PWs) bands (ev): -1.0723 -1.0723 -1.0690 -1.0690 -0.7616 -0.7616 0.0622 0.0622 0.2491 0.2491 0.2508 0.2508 2.9053 2.9053 4.3116 4.3116 4.5234 4.5234 4.5541 4.5541 4.9922 4.9922 5.0277 5.0277 5.5248 5.5248 5.9907 5.9907 6.0614 6.0614 6.2175 6.2175 6.3357 6.3357 6.4318 6.4318 6.4741 6.4741 6.7166 6.7166 6.8818 6.8818 6.8959 6.8959 7.2439 7.2439 7.2658 7.2658 7.2864 7.2864 7.3825 7.3825 8.1961 8.1961 8.2070 8.2070 8.4674 8.4674 8.5002 8.5002 8.6473 8.6473 8.6767 8.6767 8.9898 8.9898 9.1779 9.1779 9.1980 9.1980 9.2143 9.2143 9.2402 9.2402 10.0614 10.0614 10.0947 10.0947 10.3490 10.3490 10.5319 10.5319 10.5711 10.5711 10.6081 10.6081 10.8590 10.8590 10.8653 10.8653 11.0261 11.0261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7338 ( 14958 PWs) bands (ev): -0.4584 -0.4584 -0.4584 -0.4584 -0.4559 -0.4559 -0.4559 -0.4559 -0.3186 -0.3186 -0.3186 -0.3186 3.3232 3.3232 3.3232 3.3232 4.8344 4.8344 4.8344 4.8344 4.8802 4.8802 4.8802 4.8802 6.0023 6.0023 6.0023 6.0023 6.1919 6.1919 6.1919 6.1919 6.1944 6.1944 6.1944 6.1944 6.5075 6.5075 6.5075 6.5075 7.1265 7.1265 7.1265 7.1265 7.1423 7.1423 7.1423 7.1423 7.4926 7.4926 7.4926 7.4926 8.4678 8.4678 8.4678 8.4678 8.4822 8.4822 8.4822 8.4822 9.0367 9.0367 9.0367 9.0367 9.2249 9.2249 9.2249 9.2249 9.2409 9.2409 9.2409 9.2409 9.5932 9.5932 9.5932 9.5932 10.6284 10.6284 10.6284 10.6284 10.6876 10.6876 10.6876 10.6876 10.6941 10.6941 10.6941 10.6941 10.7842 10.7842 10.7842 10.7842 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 the Fermi energy is 9.8619 ev ! total energy = -228.45856200 Ry Harris-Foulkes estimate = -228.45856200 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 94.48233447 Ry hartree contribution = 2.03666802 Ry xc contribution = -145.24695250 Ry ewald contribution = -179.72964611 Ry smearing contrib. (-TS) = -0.00096587 Ry convergence has been achieved in 18 iterations Writing output data file Zr5AlSb3.save init_run : 4.92s CPU 5.16s WALL ( 1 calls) electrons : 131.05s CPU 136.40s WALL ( 1 calls) Called by init_run: wfcinit : 4.32s CPU 4.42s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 111.19s CPU 113.52s WALL ( 19 calls) sum_band : 16.35s CPU 17.85s WALL ( 19 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.16s CPU 0.16s WALL ( 19 calls) newd : 3.10s CPU 4.66s WALL ( 19 calls) mix_rho : 0.19s CPU 0.20s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.62s WALL ( 351 calls) cegterg : 103.77s CPU 105.82s WALL ( 171 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.62s WALL ( 171 calls) addusdens : 1.68s CPU 3.09s WALL ( 19 calls) Called by *egterg: h_psi : 71.32s CPU 71.83s WALL ( 955 calls) s_psi : 7.68s CPU 7.67s WALL ( 955 calls) g_psi : 0.16s CPU 0.16s WALL ( 775 calls) cdiaghg : 15.30s CPU 15.36s WALL ( 937 calls) cegterg:over : 4.62s CPU 4.58s WALL ( 775 calls) cegterg:upda : 4.39s CPU 4.45s WALL ( 775 calls) cegterg:last : 1.63s CPU 1.66s WALL ( 188 calls) cdiaghg:chol : 0.97s CPU 0.93s WALL ( 937 calls) cdiaghg:inve : 0.70s CPU 0.69s WALL ( 937 calls) cdiaghg:para : 1.09s CPU 1.23s WALL ( 1874 calls) Called by h_psi: h_psi:vloc : 56.32s CPU 56.74s WALL ( 955 calls) h_psi:vnl : 14.77s CPU 14.81s WALL ( 955 calls) add_vuspsi : 7.56s CPU 7.63s WALL ( 955 calls) General routines calbec : 9.49s CPU 9.46s WALL ( 1126 calls) fft : 0.40s CPU 0.41s WALL ( 583 calls) ffts : 0.10s CPU 0.08s WALL ( 152 calls) fftw : 62.65s CPU 62.85s WALL ( 222472 calls) interpolate : 0.19s CPU 0.19s WALL ( 152 calls) Parallel routines fft_scatter : 17.30s CPU 17.32s WALL ( 223207 calls) PWSCF : 2m19.53s CPU 2m26.50s WALL This run was terminated on: 19:17:48 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=