Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:50:21 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 50 13 2202 1646 239 Max 62 51 14 2205 1670 246 Sum 4357 3619 1003 158623 119191 17481 bravais-lattice index = 14 lattice parameter (alat) = 16.1747 a.u. unit-cell volume = 2495.5593 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.174732 celldm(2)= 1.000000 celldm(3)= 0.680967 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 0.680967 ) 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 1.468500 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 Ge 4.00 72.64000 Ge( 1.00) 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 ) ( 0.3404835 ) 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 ) ( 0.3404835 ) 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 ) ( 0.3404835 ) 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 ) ( 0.3404835 ) 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 ) ( 0.3404835 ) 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 ) ( 0.3404835 ) 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 ) ( 0.3404835 ) 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 ) ( 0.3404835 ) 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 ) ( 0.3404835 ) 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 ) ( 0.3404835 ) 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 ) ( 0.3404835 ) 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 ) ( 0.3404835 ) 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 0.3671250), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7342501), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3671250), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7342501), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3671250), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7342501), 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: 158623 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 119191 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 422, 94) NL pseudopotentials 1.26 Mb ( 211, 392) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2204) G-vector shells 0.01 Mb ( 1089) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.42 Mb ( 422, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 1.12 Mb ( 392, 2, 94) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 77.97345, renormalised to 78.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 60.2 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 = 6.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.5 secs total energy = -241.66323370 Ry Harris-Foulkes estimate = -242.06650890 Ry estimated scf accuracy < 0.55030519 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-04, avg # of iterations = 5.7 total cpu time spent up to now is 20.8 secs total energy = -241.13567845 Ry Harris-Foulkes estimate = -242.82772995 Ry estimated scf accuracy < 6.91713427 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-04, avg # of iterations = 5.2 total cpu time spent up to now is 27.8 secs total energy = -241.92930128 Ry Harris-Foulkes estimate = -241.98011875 Ry estimated scf accuracy < 0.12325515 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 4.6 total cpu time spent up to now is 33.4 secs total energy = -241.95834294 Ry Harris-Foulkes estimate = -241.96793893 Ry estimated scf accuracy < 0.02182756 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 5.1 total cpu time spent up to now is 39.2 secs total energy = -241.96365764 Ry Harris-Foulkes estimate = -241.96571282 Ry estimated scf accuracy < 0.00734874 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-06, avg # of iterations = 3.8 total cpu time spent up to now is 44.0 secs total energy = -241.96452437 Ry Harris-Foulkes estimate = -241.96474748 Ry estimated scf accuracy < 0.00072320 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-07, avg # of iterations = 5.7 total cpu time spent up to now is 51.4 secs total energy = -241.96501043 Ry Harris-Foulkes estimate = -241.96503865 Ry estimated scf accuracy < 0.00014912 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 3.3 total cpu time spent up to now is 55.3 secs total energy = -241.96500459 Ry Harris-Foulkes estimate = -241.96502286 Ry estimated scf accuracy < 0.00005933 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.61E-08, avg # of iterations = 8.6 total cpu time spent up to now is 62.2 secs total energy = -241.96502272 Ry Harris-Foulkes estimate = -241.96502623 Ry estimated scf accuracy < 0.00000877 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 4.3 total cpu time spent up to now is 67.5 secs total energy = -241.96502521 Ry Harris-Foulkes estimate = -241.96502518 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 8.6 total cpu time spent up to now is 76.0 secs total energy = -241.96502555 Ry Harris-Foulkes estimate = -241.96502571 Ry estimated scf accuracy < 0.00000045 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 4.1 total cpu time spent up to now is 81.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14881 PWs) bands (ev): -1.6961 -1.6961 -0.3579 -0.3579 -0.3574 -0.3574 0.2880 0.2880 0.2978 0.2978 0.6209 0.6209 0.6722 0.6722 2.9706 2.9706 4.4999 4.4999 4.9611 4.9611 5.0875 5.0875 5.1958 5.1958 5.7068 5.7068 5.8890 5.8890 5.9203 5.9203 6.0493 6.0493 6.0661 6.0661 6.0971 6.0971 6.2269 6.2269 6.5111 6.5111 6.6554 6.6554 6.7955 6.7955 7.1283 7.1283 7.1888 7.1888 8.0180 8.0180 8.0953 8.0953 8.1050 8.1050 8.3568 8.3568 8.6424 8.6424 8.6578 8.6578 8.7497 8.7497 8.7571 8.7571 8.7768 8.7768 8.7938 8.7938 9.0241 9.0241 9.0725 9.0725 9.1284 9.1284 9.7735 9.7735 10.7195 10.7195 10.7865 10.7865 11.0365 11.0365 11.2705 11.2705 11.3800 11.3800 11.3977 11.3977 11.4538 11.4538 11.6415 11.6415 11.6532 11.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3671 ( 14929 PWs) bands (ev): -1.4206 -1.4206 -0.1990 -0.1990 -0.1978 -0.1978 0.2028 0.2028 0.2965 0.2965 0.3050 0.3050 0.8782 0.8782 2.3539 2.3539 4.5546 4.5546 4.6015 4.6015 4.8027 4.8027 5.1856 5.1856 5.3739 5.3739 5.5063 5.5063 5.9886 5.9886 6.1934 6.1934 6.4278 6.4278 6.4910 6.4910 6.5740 6.5740 6.8383 6.8383 6.9025 6.9025 6.9074 6.9074 7.1784 7.1784 7.2014 7.2014 7.2297 7.2297 8.0719 8.0719 8.1928 8.1928 8.5876 8.5876 8.6213 8.6213 8.8329 8.8329 8.8583 8.8583 9.0004 9.0004 9.0171 9.0171 9.1207 9.1207 9.1537 9.1537 9.1605 9.1605 9.2980 9.2980 9.4738 9.4738 10.6077 10.6077 10.6909 10.6909 11.0258 11.0259 11.2848 11.2848 11.2900 11.2901 11.3604 11.3604 11.4367 11.4367 11.4993 11.4994 11.5107 11.5110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7343 ( 14892 PWs) bands (ev): -0.6805 -0.6805 -0.6805 -0.6805 0.1326 0.1326 0.1326 0.1326 0.1369 0.1369 0.1369 0.1369 1.4726 1.4726 1.4726 1.4726 4.5918 4.5918 4.5918 4.5918 4.6416 4.6416 4.6416 4.6416 5.6052 5.6052 5.6052 5.6052 6.0655 6.0655 6.0655 6.0655 6.3293 6.3293 6.3293 6.3293 6.3316 6.3316 6.3316 6.3316 7.2947 7.2947 7.2947 7.2947 7.3424 7.3424 7.3424 7.3424 7.5711 7.5711 7.5711 7.5711 8.7184 8.7184 8.7184 8.7184 8.7792 8.7792 8.7792 8.7792 9.1936 9.1936 9.1936 9.1936 9.2339 9.2339 9.2339 9.2339 9.3478 9.3478 9.3478 9.3478 9.8322 9.8322 9.8322 9.8322 10.9161 10.9162 10.9162 10.9162 10.9587 10.9587 10.9587 10.9587 10.9852 10.9852 10.9853 10.9853 11.3606 11.3606 11.3606 11.3607 11.5706 11.5709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14910 PWs) bands (ev): -1.4109 -1.4109 -0.7243 -0.7243 -0.4419 -0.4419 -0.0157 -0.0157 0.3781 0.3781 0.6509 0.6509 0.9396 0.9396 2.9652 2.9652 4.6372 4.6372 4.9059 4.9059 5.0962 5.0962 5.4597 5.4597 5.5783 5.5783 5.6638 5.6638 5.7702 5.7702 5.9603 5.9603 6.2141 6.2141 6.2827 6.2827 6.4321 6.4321 6.7385 6.7385 6.8479 6.8479 7.1651 7.1651 7.2626 7.2626 7.4180 7.4180 7.5331 7.5331 7.8097 7.8097 8.1819 8.1819 8.2649 8.2649 8.3378 8.3378 8.4293 8.4293 8.5672 8.5672 8.6226 8.6226 8.8772 8.8772 8.9387 8.9387 8.9617 8.9617 9.0575 9.0575 9.2618 9.2618 10.2043 10.2043 10.4333 10.4333 10.5421 10.5421 10.8166 10.8166 10.8696 10.8696 10.9383 10.9383 11.0402 11.0402 11.4484 11.4484 11.4802 11.4802 11.6299 11.6310 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 0.0041 0.0041 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 0.3671 ( 14898 PWs) bands (ev): -1.1500 -1.1500 -0.5156 -0.5156 -0.2829 -0.2829 0.0971 0.0971 0.2612 0.2612 0.3875 0.3875 0.9678 0.9678 2.2012 2.2012 4.5744 4.5744 4.7142 4.7142 4.9905 4.9905 5.1668 5.1668 5.7681 5.7681 5.8317 5.8317 6.0155 6.0155 6.0669 6.0669 6.2940 6.2940 6.5366 6.5366 6.5813 6.5813 6.6478 6.6478 6.8615 6.8615 7.0439 7.0439 7.1791 7.1791 7.3880 7.3880 7.5243 7.5243 7.5567 7.5567 8.0390 8.0390 8.3770 8.3770 8.4602 8.4602 8.6483 8.6483 8.9082 8.9082 8.9485 8.9485 8.9863 8.9863 9.1753 9.1753 9.3347 9.3347 9.4327 9.4327 9.5797 9.5797 9.8429 9.8429 10.2397 10.2397 10.3245 10.3245 10.5463 10.5463 10.5746 10.5746 11.0612 11.0612 11.0996 11.0996 11.2770 11.2770 11.3493 11.3493 11.4275 11.4275 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 0.9998 0.9998 0.9251 0.9251 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 0.3849-0.7343 ( 14900 PWs) bands (ev): -0.4709 -0.4709 -0.4706 -0.4706 -0.0367 -0.0367 -0.0340 -0.0340 0.0784 0.0784 0.0807 0.0807 1.3113 1.3113 1.3115 1.3115 4.5242 4.5242 4.5336 4.5336 5.1822 5.1822 5.2009 5.2009 5.5594 5.5594 5.5623 5.5623 6.0181 6.0181 6.0399 6.0399 6.3590 6.3590 6.4398 6.4398 6.6560 6.6560 6.6750 6.6750 6.8958 6.8958 6.9047 6.9047 7.2226 7.2226 7.2555 7.2555 7.5576 7.5576 7.5668 7.5668 8.6843 8.6843 8.7142 8.7142 8.8041 8.8041 8.8337 8.8337 9.0804 9.0804 9.0907 9.0907 9.2288 9.2288 9.2454 9.2454 9.4709 9.4709 9.4784 9.4784 9.8734 9.8734 9.8898 9.8898 10.4192 10.4192 10.4553 10.4553 10.6404 10.6405 10.6906 10.6907 10.9986 10.9986 11.0095 11.0095 11.1719 11.1720 11.1858 11.1859 11.4686 11.4697 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 0.0116 0.0116 0.0008 0.0008 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 ( 14898 PWs) bands (ev): -0.9285 -0.9285 -0.9166 -0.9166 -0.9137 -0.9137 -0.0517 -0.0517 0.5712 0.5712 0.5742 0.5742 1.0036 1.0036 2.9623 2.9623 4.8807 4.8807 4.9604 4.9604 4.9682 4.9682 5.2689 5.2689 5.3042 5.3042 5.6562 5.6562 5.7995 5.7995 5.9864 5.9864 6.4517 6.4517 6.6602 6.6602 6.7221 6.7221 6.8253 6.8253 6.9562 6.9562 6.9567 6.9567 7.2042 7.2042 7.5059 7.5059 7.5204 7.5204 7.9129 7.9129 7.9179 7.9179 7.9458 7.9458 8.1236 8.1236 8.3792 8.3792 8.3800 8.3800 8.7528 8.7528 8.7597 8.7597 8.9719 8.9719 8.9951 8.9951 9.7181 9.7181 9.7587 9.7587 9.8874 9.8874 9.9945 9.9945 10.2916 10.2916 10.3790 10.3790 10.8601 10.8601 10.8832 10.8832 11.0651 11.0651 11.3835 11.3835 11.5719 11.5720 11.5832 11.5833 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 0.9928 0.9928 0.1840 0.1840 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 0.3671 ( 14886 PWs) bands (ev): -0.7035 -0.7035 -0.6891 -0.6891 -0.6862 -0.6862 0.0083 0.0083 0.4015 0.4015 0.4040 0.4040 0.9915 0.9915 2.1257 2.1257 4.6532 4.6532 4.6765 4.6765 5.1891 5.1891 5.2337 5.2337 5.5176 5.5176 5.9029 5.9029 6.0974 6.0974 6.1572 6.1572 6.5254 6.5254 6.5916 6.5916 6.5925 6.5925 6.7061 6.7061 6.8166 6.8166 6.9784 6.9784 7.0256 7.0256 7.4794 7.4794 7.4953 7.4953 7.5769 7.5769 8.2609 8.2609 8.2729 8.2729 8.3429 8.3429 8.3833 8.3833 8.4984 8.4984 8.8375 8.8375 9.1512 9.1512 9.4372 9.4372 9.4635 9.4635 9.5755 9.5755 9.5799 9.5799 10.0463 10.0463 10.1324 10.1324 10.3512 10.3512 10.3599 10.3599 10.4956 10.4956 10.6462 10.6463 11.1287 11.1287 11.1317 11.1317 11.2076 11.2076 11.4722 11.4725 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 0.6340 0.6340 0.4781 0.4781 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 0.5774-0.7343 ( 14886 PWs) bands (ev): -0.1971 -0.1971 -0.1971 -0.1971 -0.1254 -0.1254 -0.1254 -0.1254 -0.1230 -0.1230 -0.1230 -0.1230 1.2477 1.2477 1.2477 1.2477 4.8232 4.8232 4.8232 4.8232 4.8700 4.8700 4.8700 4.8700 5.7497 5.7497 5.7497 5.7497 6.3209 6.3209 6.3209 6.3209 6.3737 6.3737 6.3737 6.3737 6.6841 6.6841 6.6841 6.6841 6.9268 6.9268 6.9268 6.9268 7.0032 7.0032 7.0032 7.0032 7.4405 7.4405 7.4405 7.4405 8.7484 8.7484 8.7484 8.7484 8.7674 8.7674 8.7674 8.7674 9.2080 9.2080 9.2080 9.2080 9.3136 9.3136 9.3136 9.3136 9.3422 9.3422 9.3422 9.3422 9.6138 9.6138 9.6138 9.6138 10.7825 10.7825 10.7826 10.7826 10.8648 10.8648 10.8648 10.8649 10.8685 10.8685 10.8686 10.8686 11.0156 11.0156 11.0157 11.0158 11.2147 11.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3587 ev ! total energy = -241.96502566 Ry Harris-Foulkes estimate = -241.96502564 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 99.00983247 Ry hartree contribution = 1.87622177 Ry xc contribution = -153.55293364 Ry ewald contribution = -189.29757781 Ry smearing contrib. (-TS) = -0.00056845 Ry convergence has been achieved in 12 iterations Writing output data file Zr5GeSb3.save init_run : 3.54s CPU 3.67s WALL ( 1 calls) electrons : 75.95s CPU 76.67s WALL ( 1 calls) Called by init_run: wfcinit : 3.19s CPU 3.25s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 66.59s CPU 67.14s WALL ( 13 calls) sum_band : 8.04s CPU 8.15s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.18s CPU 1.20s WALL ( 13 calls) mix_rho : 0.08s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 243 calls) cegterg : 64.40s CPU 64.90s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.93s CPU 0.93s WALL ( 117 calls) addusdens : 0.47s CPU 0.49s WALL ( 13 calls) Called by *egterg: h_psi : 43.00s CPU 43.50s WALL ( 696 calls) s_psi : 3.25s CPU 3.27s WALL ( 696 calls) g_psi : 0.07s CPU 0.07s WALL ( 570 calls) cdiaghg : 13.94s CPU 14.00s WALL ( 678 calls) cegterg:over : 2.68s CPU 2.70s WALL ( 570 calls) cegterg:upda : 2.05s CPU 2.05s WALL ( 570 calls) cegterg:last : 0.99s CPU 0.97s WALL ( 147 calls) cdiaghg:chol : 0.65s CPU 0.64s WALL ( 678 calls) cdiaghg:inve : 0.44s CPU 0.47s WALL ( 678 calls) cdiaghg:para : 0.92s CPU 0.91s WALL ( 1356 calls) Called by h_psi: h_psi:vloc : 35.32s CPU 35.84s WALL ( 696 calls) h_psi:vnl : 7.61s CPU 7.58s WALL ( 696 calls) add_vuspsi : 3.80s CPU 3.82s WALL ( 696 calls) General routines calbec : 4.87s CPU 4.84s WALL ( 813 calls) fft : 0.22s CPU 0.21s WALL ( 397 calls) ffts : 0.04s CPU 0.05s WALL ( 104 calls) fftw : 38.96s CPU 39.61s WALL ( 175436 calls) interpolate : 0.10s CPU 0.10s WALL ( 104 calls) Parallel routines fft_scatter : 20.85s CPU 21.20s WALL ( 175937 calls) PWSCF : 1m23.16s CPU 1m24.98s WALL This run was terminated on: 21:51:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=