Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:37:20 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 36 24 7 1990 1078 169 Max 38 25 8 1997 1107 178 Sum 1333 889 253 71805 39487 6167 bravais-lattice index = 14 lattice parameter (alat) = 8.3904 a.u. unit-cell volume = 937.8157 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 8.390383 celldm(2)= 1.000000 celldm(3)= 1.833333 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 1.833333 ) 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 0.545455 ) PseudoPot. # 1 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. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1818182), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1818182), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1818182), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1818182), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1818182), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1818182), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1818182), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1818182), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1818182), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 71805 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 39487 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 288, 62) NL pseudopotentials 0.45 Mb ( 144, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 1997) G-vector shells 0.01 Mb ( 958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 288, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.98866, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 48.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 7.3 total cpu time spent up to now is 12.9 secs total energy = -435.70369728 Ry Harris-Foulkes estimate = -435.74562360 Ry estimated scf accuracy < 0.07475387 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 4.6 total cpu time spent up to now is 16.3 secs total energy = -435.68367583 Ry Harris-Foulkes estimate = -435.80565750 Ry estimated scf accuracy < 0.34855107 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.4 total cpu time spent up to now is 19.3 secs total energy = -435.73750140 Ry Harris-Foulkes estimate = -435.73736737 Ry estimated scf accuracy < 0.00158697 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 6.2 total cpu time spent up to now is 23.7 secs total energy = -435.73882994 Ry Harris-Foulkes estimate = -435.73905987 Ry estimated scf accuracy < 0.00070756 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.36E-06, avg # of iterations = 5.0 total cpu time spent up to now is 26.4 secs total energy = -435.73888012 Ry Harris-Foulkes estimate = -435.73889551 Ry estimated scf accuracy < 0.00004916 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-08, avg # of iterations = 5.6 total cpu time spent up to now is 30.4 secs total energy = -435.73890961 Ry Harris-Foulkes estimate = -435.73891627 Ry estimated scf accuracy < 0.00001777 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 3.1 total cpu time spent up to now is 32.9 secs total energy = -435.73891055 Ry Harris-Foulkes estimate = -435.73891242 Ry estimated scf accuracy < 0.00000506 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-09, avg # of iterations = 4.1 total cpu time spent up to now is 35.9 secs total energy = -435.73891181 Ry Harris-Foulkes estimate = -435.73891200 Ry estimated scf accuracy < 0.00000044 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-10, avg # of iterations = 3.6 total cpu time spent up to now is 38.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4923 PWs) bands (ev): -32.9353 -32.9353 -32.9322 -32.9322 -14.2172 -14.2172 -14.1953 -14.1953 -13.8614 -13.8614 -13.8218 -13.8218 -13.8135 -13.8135 -13.8067 -13.8067 -2.1672 -2.1672 -1.4772 -1.4772 3.9501 3.9501 4.4272 4.4272 4.4788 4.4788 4.5649 4.5649 4.6225 4.6225 5.1796 5.1796 5.3639 5.3639 5.4248 5.4248 5.4252 5.4252 5.5430 5.5430 5.7184 5.7184 7.5630 7.5630 7.8216 7.8216 7.9784 7.9784 8.8541 8.8541 9.1275 9.1275 9.5909 9.5909 9.6032 9.6032 9.9917 9.9917 10.1075 10.1075 10.1077 10.1077 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1818 ( 4929 PWs) bands (ev): -32.9345 -32.9345 -32.9330 -32.9330 -14.2112 -14.2112 -14.2002 -14.2002 -13.8523 -13.8523 -13.8324 -13.8324 -13.8118 -13.8118 -13.8084 -13.8084 -2.0172 -2.0172 -1.6762 -1.6762 4.3654 4.3654 4.4613 4.4613 4.5302 4.5302 4.5654 4.5654 4.5749 4.5749 5.0792 5.0792 5.3628 5.3628 5.3803 5.3803 5.4526 5.4526 5.5111 5.5111 5.8464 5.8464 6.5989 6.5989 7.9983 7.9983 8.1759 8.1759 8.4617 8.4617 8.6981 8.6981 9.6849 9.6849 9.7595 9.7595 10.3359 10.3359 10.3397 10.3397 10.8867 10.8867 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 0.8632 0.8632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4926 PWs) bands (ev): -32.9348 -32.9348 -32.9317 -32.9317 -14.2187 -14.2187 -14.1988 -14.1988 -13.8620 -13.8620 -13.8243 -13.8243 -13.8186 -13.8186 -13.8120 -13.8120 -1.9442 -1.9442 -1.3452 -1.3452 4.1251 4.1251 4.3133 4.3133 4.3706 4.3706 4.5521 4.5521 4.6755 4.6755 5.1782 5.1782 5.3742 5.3742 5.3930 5.3930 5.4443 5.4443 5.5887 5.5887 5.7167 5.7167 6.6408 6.6408 7.1385 7.1385 7.5707 7.5707 7.6009 7.6009 8.0097 8.0097 9.4411 9.4411 10.1079 10.1079 10.3017 10.3017 10.9442 10.9442 11.1027 11.1027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1818 ( 4926 PWs) bands (ev): -32.9340 -32.9340 -32.9325 -32.9325 -14.2131 -14.2131 -14.2031 -14.2031 -13.8531 -13.8531 -13.8338 -13.8338 -13.8175 -13.8175 -13.8139 -13.8139 -1.8111 -1.8111 -1.5142 -1.5142 4.1951 4.1951 4.3159 4.3159 4.5427 4.5427 4.6298 4.6298 4.6709 4.6709 5.0530 5.0530 5.3698 5.3698 5.3861 5.3861 5.4846 5.4846 5.5480 5.5480 5.9325 5.9325 6.6227 6.6227 6.8028 6.8028 7.2290 7.2290 7.6834 7.6834 7.8810 7.8810 9.6916 9.6916 10.0603 10.0603 10.6499 10.6499 10.8343 10.8343 10.9935 10.9935 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 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 ( 4930 PWs) bands (ev): -32.9339 -32.9339 -32.9308 -32.9308 -14.2219 -14.2219 -14.2059 -14.2059 -13.8636 -13.8636 -13.8366 -13.8366 -13.8218 -13.8218 -13.8209 -13.8209 -1.3868 -1.3868 -1.0445 -1.0445 3.5262 3.5262 3.8899 3.8899 4.5738 4.5738 4.8014 4.8014 4.8833 4.8833 5.0749 5.0749 5.3423 5.3423 5.3991 5.3991 5.4853 5.4853 5.6056 5.6056 5.6398 5.6398 5.8063 5.8063 6.0021 6.0021 6.8692 6.8692 6.9688 6.9688 7.4963 7.4963 8.9355 8.9355 9.4840 9.4840 10.4695 10.4695 11.4335 11.4335 11.5858 11.5858 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 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 0.1818 ( 4935 PWs) bands (ev): -32.9332 -32.9332 -32.9316 -32.9316 -14.2173 -14.2173 -14.2094 -14.2094 -13.8554 -13.8554 -13.8400 -13.8400 -13.8253 -13.8253 -13.8236 -13.8236 -1.3048 -1.3048 -1.1338 -1.1338 3.5504 3.5504 3.7126 3.7126 4.7629 4.7629 4.8268 4.8268 4.8678 4.8678 4.9835 4.9835 5.3668 5.3668 5.3942 5.3942 5.5165 5.5165 5.5745 5.5745 5.6696 5.6696 5.7495 5.7495 6.4025 6.4025 6.8853 6.8853 6.9570 6.9570 7.3091 7.3091 9.0803 9.0803 9.1904 9.1904 10.3712 10.3712 10.9694 10.9694 11.4817 11.4818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4946 PWs) bands (ev): -32.9334 -32.9334 -32.9304 -32.9304 -14.2238 -14.2238 -14.2096 -14.2096 -13.8648 -13.8648 -13.8433 -13.8433 -13.8261 -13.8261 -13.8214 -13.8214 -0.9441 -0.9441 -0.9349 -0.9349 2.9239 2.9239 3.6022 3.6022 4.8233 4.8233 4.9186 4.9186 4.9904 4.9904 5.0117 5.0117 5.3267 5.3267 5.3358 5.3358 5.3909 5.3909 5.4206 5.4206 5.5752 5.5752 5.6109 5.6109 6.3945 6.3945 6.5211 6.5211 6.6764 6.6764 7.1127 7.1127 8.7078 8.7078 9.1466 9.1466 10.6819 10.6819 11.7271 11.7271 11.9239 11.9239 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 0.7557 0.7557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1818 ( 4924 PWs) bands (ev): -32.9327 -32.9327 -32.9311 -32.9311 -14.2196 -14.2196 -14.2126 -14.2126 -13.8570 -13.8570 -13.8450 -13.8450 -13.8278 -13.8278 -13.8269 -13.8269 -0.9384 -0.9384 -0.9337 -0.9337 3.0233 3.0233 3.3403 3.3403 4.8737 4.8737 4.8995 4.8995 4.9946 4.9946 5.0059 5.0059 5.3248 5.3248 5.3438 5.3438 5.3999 5.3999 5.4173 5.4173 5.5938 5.5938 5.6133 5.6133 6.4498 6.4498 6.5550 6.5550 6.9554 6.9554 7.3621 7.3621 8.8184 8.8184 8.8419 8.8419 10.1763 10.1763 10.5435 10.5435 11.9308 11.9315 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 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4951 PWs) bands (ev): -32.9342 -32.9342 -32.9311 -32.9311 -14.2211 -14.2211 -14.2041 -14.2041 -13.8629 -13.8629 -13.8323 -13.8323 -13.8219 -13.8219 -13.8197 -13.8197 -1.5501 -1.5501 -1.1232 -1.1232 3.9324 3.9324 3.9791 3.9791 4.4695 4.4695 4.6942 4.6942 4.8094 4.8094 5.1235 5.1235 5.3230 5.3230 5.4197 5.4197 5.4696 5.4696 5.6425 5.6425 5.8258 5.8258 5.8812 5.8812 6.1166 6.1166 6.6406 6.6406 6.9277 6.9277 7.5706 7.5706 9.7373 9.7373 9.8090 9.8090 10.8133 10.8133 10.8872 10.8872 11.3624 11.3624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1818 ( 4935 PWs) bands (ev): -32.9334 -32.9334 -32.9318 -32.9318 -14.2162 -14.2162 -14.2077 -14.2077 -13.8543 -13.8543 -13.8370 -13.8370 -13.8249 -13.8249 -13.8218 -13.8218 -1.4507 -1.4507 -1.2380 -1.2380 3.8603 3.8603 3.9159 3.9159 4.6725 4.6725 4.7349 4.7349 4.8203 4.8203 5.0118 5.0118 5.3472 5.3472 5.4063 5.4063 5.5150 5.5150 5.5873 5.5873 5.8978 5.8978 6.0180 6.0180 6.2465 6.2465 6.6992 6.6992 6.8622 6.8622 7.2444 7.2444 9.4635 9.4635 10.1350 10.1350 10.3427 10.3427 11.0920 11.0920 11.1223 11.1224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4957 PWs) bands (ev): -32.9335 -32.9335 -32.9304 -32.9304 -14.2236 -14.2236 -14.2094 -14.2094 -13.8637 -13.8637 -13.8413 -13.8413 -13.8273 -13.8273 -13.8239 -13.8239 -1.0220 -1.0220 -0.8783 -0.8783 3.2637 3.2637 3.6421 3.6421 4.7516 4.7516 4.8445 4.8445 4.9731 4.9731 5.0208 5.0208 5.2599 5.2599 5.3177 5.3177 5.3995 5.3995 5.4448 5.4448 5.5592 5.5592 5.6182 5.6182 5.9408 5.9408 6.1236 6.1236 6.4468 6.4468 7.2756 7.2756 9.4349 9.4349 9.8807 9.8807 10.9024 10.9024 11.0794 11.0794 11.5899 11.5899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1818 ( 4945 PWs) bands (ev): -32.9327 -32.9327 -32.9312 -32.9312 -14.2195 -14.2195 -14.2124 -14.2124 -13.8556 -13.8556 -13.8421 -13.8421 -13.8302 -13.8302 -13.8294 -13.8294 -0.9845 -0.9845 -0.9124 -0.9124 3.3050 3.3050 3.4954 3.4954 4.8114 4.8114 4.8697 4.8697 4.9343 4.9343 4.9854 4.9854 5.2368 5.2368 5.3538 5.3538 5.3893 5.3893 5.4365 5.4365 5.5724 5.5724 5.6125 5.6125 5.9720 5.9720 6.0644 6.0644 6.8653 6.8653 7.4227 7.4227 9.0088 9.0088 9.4656 9.4656 10.8823 10.8823 11.1769 11.1769 11.7051 11.7051 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 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 ( 4971 PWs) bands (ev): -32.9332 -32.9332 -32.9302 -32.9302 -14.2244 -14.2244 -14.2111 -14.2111 -13.8628 -13.8628 -13.8423 -13.8423 -13.8310 -13.8310 -13.8269 -13.8269 -0.8043 -0.8043 -0.8026 -0.8026 3.4178 3.4178 3.6024 3.6024 4.2043 4.2043 4.8858 4.8858 4.9459 4.9459 5.1156 5.1156 5.2225 5.2225 5.2981 5.2981 5.3391 5.3391 5.3659 5.3659 5.5147 5.5147 5.5433 5.5433 5.6314 5.6314 5.6724 5.6724 6.9332 6.9332 6.9715 6.9715 9.9959 9.9959 10.0034 10.0034 11.0889 11.0889 11.1770 11.1770 11.1907 11.1907 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 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 0.1818 ( 4962 PWs) bands (ev): -32.9325 -32.9325 -32.9309 -32.9309 -14.2205 -14.2205 -14.2139 -14.2139 -13.8544 -13.8544 -13.8395 -13.8395 -13.8364 -13.8364 -13.8339 -13.8339 -0.8024 -0.8024 -0.8006 -0.8006 3.3833 3.3833 3.5602 3.5602 4.3934 4.3934 4.8687 4.8687 4.8879 4.8879 4.9548 4.9548 5.1215 5.1215 5.3255 5.3255 5.3357 5.3357 5.3659 5.3659 5.5502 5.5502 5.5599 5.5599 5.6198 5.6198 5.6613 5.6613 7.2723 7.2723 7.3137 7.3137 9.2660 9.2660 9.2719 9.2719 11.4114 11.4114 11.5567 11.5568 11.7029 11.7032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1818 ( 4926 PWs) bands (ev): -32.9340 -32.9340 -32.9325 -32.9325 -14.2131 -14.2131 -14.2031 -14.2031 -13.8531 -13.8531 -13.8338 -13.8338 -13.8175 -13.8175 -13.8139 -13.8139 -1.8111 -1.8111 -1.5142 -1.5142 4.1951 4.1951 4.3159 4.3159 4.5427 4.5427 4.6298 4.6298 4.6709 4.6709 5.0530 5.0530 5.3698 5.3698 5.3861 5.3861 5.4846 5.4846 5.5480 5.5480 5.9325 5.9325 6.6227 6.6227 6.8028 6.8028 7.2290 7.2290 7.6834 7.6834 7.8810 7.8810 9.6916 9.6916 10.0603 10.0603 10.6499 10.6499 10.8343 10.8344 10.9935 10.9935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1818 ( 4935 PWs) bands (ev): -32.9332 -32.9332 -32.9316 -32.9316 -14.2173 -14.2173 -14.2094 -14.2094 -13.8554 -13.8554 -13.8400 -13.8400 -13.8253 -13.8253 -13.8236 -13.8236 -1.3048 -1.3048 -1.1338 -1.1338 3.5504 3.5504 3.7126 3.7126 4.7629 4.7629 4.8268 4.8268 4.8678 4.8678 4.9834 4.9834 5.3668 5.3668 5.3942 5.3942 5.5165 5.5165 5.5745 5.5745 5.6696 5.6696 5.7495 5.7495 6.4025 6.4025 6.8853 6.8853 6.9570 6.9570 7.3091 7.3091 9.0803 9.0803 9.1904 9.1904 10.3712 10.3712 10.9694 10.9694 11.4818 11.4820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1818 ( 4945 PWs) bands (ev): -32.9327 -32.9327 -32.9312 -32.9312 -14.2195 -14.2195 -14.2124 -14.2124 -13.8556 -13.8556 -13.8421 -13.8421 -13.8302 -13.8302 -13.8294 -13.8294 -0.9845 -0.9845 -0.9124 -0.9124 3.3050 3.3050 3.4954 3.4954 4.8114 4.8114 4.8697 4.8697 4.9343 4.9343 4.9854 4.9854 5.2368 5.2368 5.3538 5.3538 5.3893 5.3893 5.4365 5.4365 5.5724 5.5724 5.6125 5.6125 5.9720 5.9720 6.0644 6.0644 6.8653 6.8653 7.4227 7.4227 9.0088 9.0088 9.4656 9.4656 10.8823 10.8823 11.1769 11.1769 11.7051 11.7051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7231 ev ! total energy = -435.73891193 Ry Harris-Foulkes estimate = -435.73891193 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.92579365 Ry hartree contribution = 125.78133630 Ry xc contribution = -138.24063571 Ry ewald contribution = -250.35377220 Ry smearing contrib. (-TS) = -0.00004666 Ry convergence has been achieved in 9 iterations Writing output data file CaCuSb.save init_run : 1.37s CPU 1.71s WALL ( 1 calls) electrons : 32.56s CPU 34.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 0.97s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 27.12s CPU 28.50s WALL ( 10 calls) sum_band : 4.31s CPU 4.37s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.14s CPU 1.16s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 357 calls) cegterg : 25.70s CPU 26.09s WALL ( 170 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.11s WALL ( 170 calls) addusdens : 0.81s CPU 0.82s WALL ( 10 calls) Called by *egterg: h_psi : 14.03s CPU 14.32s WALL ( 1043 calls) s_psi : 1.45s CPU 1.40s WALL ( 1043 calls) g_psi : 0.05s CPU 0.04s WALL ( 856 calls) cdiaghg : 8.17s CPU 8.15s WALL ( 1009 calls) cegterg:over : 0.99s CPU 1.00s WALL ( 856 calls) cegterg:upda : 0.82s CPU 0.89s WALL ( 856 calls) cegterg:last : 0.27s CPU 0.34s WALL ( 198 calls) cdiaghg:chol : 0.49s CPU 0.47s WALL ( 1009 calls) cdiaghg:inve : 0.31s CPU 0.31s WALL ( 1009 calls) cdiaghg:para : 0.66s CPU 0.53s WALL ( 2018 calls) Called by h_psi: h_psi:vloc : 11.10s CPU 11.28s WALL ( 1043 calls) h_psi:vnl : 2.86s CPU 2.99s WALL ( 1043 calls) add_vuspsi : 1.54s CPU 1.61s WALL ( 1043 calls) General routines calbec : 1.70s CPU 1.78s WALL ( 1213 calls) fft : 0.10s CPU 0.09s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 11.99s CPU 12.18s WALL ( 153088 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 4.78s CPU 4.73s WALL ( 153472 calls) PWSCF : 37.50s CPU 43.10s WALL This run was terminated on: 16:38: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=