Program PWSCF v.5.1.1 starts on 19Jul2015 at 16:23:55 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 12 3 1627 297 47 Max 38 13 4 1636 327 54 Sum 1789 595 169 78221 14839 2373 bravais-lattice index = 14 lattice parameter (alat) = 7.6279 a.u. unit-cell volume = 488.1267 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 448.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.627879 celldm(2)= 1.000000 celldm(3)= 1.269962 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 1.269962 ) 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 0.787425 ) PseudoPot. # 1 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 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 1235 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 Te 6.00 127.60000 Te( 1.00) Pd 10.00 106.42000 Pd( 1.00) 12 Sym. Ops., with inversion, found 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1574851), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3149702), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1574851), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3149702), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1574851), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3149702), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1574851), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3149702), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1574851), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3149702), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1574851), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3149702), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1574851), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3149702), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1574851), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3149702), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1574851), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3149702), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1574851), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3149702), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1574851), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3149702), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1574851), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3149702), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 k( 25) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0244898 k( 26) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0244898 k( 27) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0244898 k( 28) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0244898 k( 29) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0244898 k( 30) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0244898 k( 31) = ( -0.1428571 0.4285714 -0.2000000), wk = 0.0489796 k( 32) = ( -0.1428571 0.4285714 -0.4000000), wk = 0.0489796 Dense grid: 78221 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 14839 G-vectors FFT dimensions: ( 30, 30, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 92, 30) NL pseudopotentials 0.07 Mb ( 46, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1629) G-vector shells 0.01 Mb ( 801) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 92, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.09 Mb ( 102, 2, 30) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 21.99899, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 39.0 secs per-process dynamical memory: 32.5 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 46.9 secs total energy = -124.89523710 Ry Harris-Foulkes estimate = -124.91534298 Ry estimated scf accuracy < 0.06553859 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.8 secs total energy = -124.90113596 Ry Harris-Foulkes estimate = -124.90666246 Ry estimated scf accuracy < 0.02181455 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 1.1 total cpu time spent up to now is 52.1 secs total energy = -124.90170910 Ry Harris-Foulkes estimate = -124.90340957 Ry estimated scf accuracy < 0.00715826 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 54.5 secs total energy = -124.90206705 Ry Harris-Foulkes estimate = -124.90225385 Ry estimated scf accuracy < 0.00058864 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 4.1 total cpu time spent up to now is 57.9 secs total energy = -124.90219169 Ry Harris-Foulkes estimate = -124.90226245 Ry estimated scf accuracy < 0.00020800 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 60.3 secs total energy = -124.90223192 Ry Harris-Foulkes estimate = -124.90223442 Ry estimated scf accuracy < 0.00001981 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-08, avg # of iterations = 1.6 total cpu time spent up to now is 62.9 secs total energy = -124.90223501 Ry Harris-Foulkes estimate = -124.90223408 Ry estimated scf accuracy < 0.00000178 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 2.6 total cpu time spent up to now is 65.6 secs total energy = -124.90223626 Ry Harris-Foulkes estimate = -124.90223555 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 68.2 secs total energy = -124.90223667 Ry Harris-Foulkes estimate = -124.90223632 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 70.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1861 PWs) bands (ev): -4.2530 -4.2530 -0.8257 -0.8257 3.1619 3.1619 3.9674 3.9674 3.9824 3.9824 5.7378 5.7378 5.8350 5.8350 7.0971 7.0971 8.7713 8.7713 9.6171 9.6171 10.1520 10.1520 10.4746 10.4746 11.3318 11.3318 12.4716 12.4716 14.7279 14.7279 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 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 0.1575 ( 1885 PWs) bands (ev): -4.0679 -4.0679 -1.3993 -1.3993 3.8102 3.8102 4.0075 4.0075 4.0484 4.0484 5.7354 5.7354 5.8215 5.8215 7.1408 7.1408 8.5359 8.5359 9.3201 9.3201 10.3053 10.3053 10.6986 10.6986 10.8917 10.8917 12.7986 12.7986 15.2170 15.2170 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 0.9994 0.9994 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 0.3150 ( 1872 PWs) bands (ev): -3.5793 -3.5793 -2.3550 -2.3550 4.0242 4.0242 4.0493 4.0493 4.9778 4.9778 5.7560 5.7560 5.8014 5.8014 7.3027 7.3027 8.3276 8.3276 9.0147 9.0147 9.0247 9.0247 11.0526 11.0526 11.4450 11.4450 13.7507 13.7507 14.8421 14.8423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 1849 PWs) bands (ev): -4.0473 -4.0473 -0.9476 -0.9476 3.3930 3.3930 4.0839 4.0839 4.1336 4.1336 5.6191 5.6191 5.7286 5.7286 6.9345 6.9345 7.8568 7.8568 8.5021 8.5021 9.7183 9.7183 10.8042 10.8042 11.3289 11.3289 13.5427 13.5427 15.0546 15.0546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1575 ( 1868 PWs) bands (ev): -3.8697 -3.8697 -1.4096 -1.4096 3.5648 3.5648 4.0605 4.0605 4.5247 4.5247 5.5539 5.5539 5.7177 5.7177 6.8938 6.8938 7.8451 7.8451 8.9189 8.9189 10.1359 10.1359 10.2368 10.2368 10.7464 10.7464 13.5467 13.5467 14.6661 14.6661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3150 ( 1868 PWs) bands (ev): -3.3934 -3.3934 -2.2713 -2.2713 3.7823 3.7823 4.1091 4.1091 5.0455 5.0455 5.5556 5.5556 5.7003 5.7003 6.9671 6.9671 8.1234 8.1234 8.8431 8.8431 9.3935 9.3935 10.3114 10.3114 10.6597 10.6597 13.7003 13.7003 15.0701 15.0701 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 0.8895 0.8895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 1857 PWs) bands (ev): -3.4760 -3.4760 -1.2805 -1.2805 3.9718 3.9718 4.3311 4.3311 4.4477 4.4477 5.0666 5.0666 5.6067 5.6067 6.3539 6.3539 7.0612 7.0612 7.4207 7.4207 8.4532 8.4532 10.5663 10.5663 11.5365 11.5365 13.4327 13.4327 16.1372 16.1373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1575 ( 1861 PWs) bands (ev): -3.3357 -3.3357 -1.4739 -1.4739 3.4309 3.4309 4.2711 4.2711 4.5693 4.5693 5.1704 5.1704 5.6712 5.6712 6.3660 6.3660 7.6362 7.6362 7.8282 7.8282 9.0776 9.0776 9.8765 9.8765 10.6571 10.6571 13.3691 13.3691 14.9523 14.9523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3150 ( 1857 PWs) bands (ev): -2.9242 -2.9242 -2.0547 -2.0547 3.3886 3.3886 4.2800 4.2800 4.2954 4.2954 5.4804 5.4804 5.7078 5.7078 6.4470 6.4470 7.7569 7.7569 8.1763 8.1763 9.2579 9.2579 9.9354 9.9354 9.9962 9.9962 13.4542 13.4542 14.8966 14.8966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1858 PWs) bands (ev): -2.7227 -2.7227 -1.7799 -1.7799 3.5722 3.5722 4.5925 4.5925 4.8265 4.8265 5.4589 5.4589 5.7863 5.7863 6.1872 6.1872 6.5616 6.5616 6.6229 6.6229 7.2817 7.2817 9.7421 9.7421 11.8037 11.8037 13.2196 13.2196 15.4677 15.4678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1575 ( 1854 PWs) bands (ev): -2.6648 -2.6648 -1.7468 -1.7468 3.1820 3.1820 4.2846 4.2846 4.4772 4.4772 5.6766 5.6766 5.9098 5.9098 6.2339 6.2339 6.5663 6.5663 6.7894 6.7894 8.2611 8.2611 9.8930 9.8930 10.9877 10.9877 13.3491 13.3491 14.1655 14.1655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3150 ( 1844 PWs) bands (ev): -2.4326 -2.4326 -1.9010 -1.9010 2.9015 2.9015 3.9184 3.9184 4.3874 4.3874 5.6443 5.6443 5.9122 5.9122 6.1776 6.1776 6.4807 6.4807 7.2327 7.2327 9.1961 9.1961 9.9264 9.9264 10.5200 10.5200 13.8219 13.8219 14.2891 14.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1859 PWs) bands (ev): -3.6582 -3.6582 -1.1668 -1.1668 3.8048 3.8048 4.2747 4.2747 4.4011 4.4011 5.3178 5.3178 5.5142 5.5142 6.4586 6.4586 7.1857 7.1857 7.3593 7.3593 9.7610 9.7610 10.2747 10.2747 11.1219 11.1219 14.3784 14.3784 14.5967 14.5967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1575 ( 1864 PWs) bands (ev): -3.4910 -3.4910 -1.4831 -1.4831 3.5767 3.5767 4.2531 4.2531 4.8246 4.8246 5.2147 5.2147 5.5790 5.5790 6.5004 6.5004 7.3797 7.3797 7.7724 7.7724 8.9080 8.9080 10.2659 10.2659 11.3655 11.3655 14.1959 14.1959 15.1554 15.1554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3150 ( 1860 PWs) bands (ev): -3.0437 -3.0437 -2.1549 -2.1549 3.5300 3.5300 4.2083 4.2083 4.8763 4.8763 5.3151 5.3151 5.6735 5.6735 6.5609 6.5609 7.7298 7.7298 8.3056 8.3056 8.8070 8.8070 9.5325 9.5325 11.2092 11.2092 14.4632 14.4632 15.1060 15.1060 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 1862 PWs) bands (ev): -2.9865 -2.9865 -1.5475 -1.5475 4.0346 4.0346 4.3478 4.3478 4.6978 4.6978 4.9203 4.9203 5.4610 5.4610 6.1303 6.1303 6.6487 6.6487 6.9399 6.9399 8.5949 8.5949 9.8602 9.8602 10.8222 10.8222 13.8149 13.8149 14.7871 14.7871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1575 ( 1857 PWs) bands (ev): -2.8777 -2.8777 -1.6227 -1.6227 3.5304 3.5304 4.1214 4.1214 4.5210 4.5210 5.2809 5.2809 5.7090 5.7090 6.1704 6.1704 6.6427 6.6427 7.3724 7.3724 8.8385 8.8385 9.3530 9.3530 10.9230 10.9230 13.9646 13.9646 15.3176 15.3176 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 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3150 ( 1852 PWs) bands (ev): -2.5499 -2.5499 -1.9569 -1.9569 3.2893 3.2893 3.8143 3.8143 4.5707 4.5707 5.4069 5.4069 5.8417 5.8417 6.2347 6.2347 6.8821 6.8821 7.1322 7.1322 8.2121 8.2121 10.3486 10.3486 11.2047 11.2047 14.3245 14.3245 15.1888 15.1888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 1858 PWs) bands (ev): -2.4232 -2.4232 -1.9437 -1.9437 3.5048 3.5048 4.4667 4.4667 4.9148 4.9148 5.2004 5.2004 5.5474 5.5474 6.0441 6.0441 6.5416 6.5416 6.9764 6.9764 7.7564 7.7564 9.3742 9.3742 10.7951 10.7951 13.6673 13.6673 14.4777 14.4777 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 0.9708 0.9708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1575 ( 1849 PWs) bands (ev): -2.3523 -2.3523 -1.9413 -1.9413 3.3239 3.3239 4.2254 4.2254 4.7768 4.7768 5.3296 5.3296 5.6085 5.6085 6.0535 6.0535 6.3695 6.3695 6.7330 6.7330 8.2595 8.2595 9.7106 9.7106 10.8918 10.8918 14.0303 14.0303 14.9393 14.9393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3150 ( 1846 PWs) bands (ev): -2.2007 -2.2007 -1.9709 -1.9709 3.0468 3.0468 3.8447 3.8447 4.7031 4.7031 5.3630 5.3630 5.7658 5.7658 6.0618 6.0618 6.1516 6.1516 6.8653 6.8653 7.9792 7.9792 10.5527 10.5527 11.5835 11.5835 14.6299 14.6299 14.8917 14.8917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 1851 PWs) bands (ev): -2.3890 -2.3890 -1.8762 -1.8762 3.6833 3.6833 4.2794 4.2794 4.3856 4.3856 5.1548 5.1548 5.3598 5.3598 5.9763 5.9763 7.0248 7.0248 7.4457 7.4457 8.2073 8.2073 9.2964 9.2964 9.5093 9.5093 13.5157 13.5157 15.7211 15.7211 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 0.9999 0.9999 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1575 ( 1847 PWs) bands (ev): -2.3134 -2.3134 -1.8898 -1.8898 3.7211 3.7211 3.9639 3.9639 4.3118 4.3118 5.2581 5.2581 5.4317 5.4317 5.9937 5.9937 6.6586 6.6586 7.3843 7.3843 7.5794 7.5794 9.7575 9.7575 10.5698 10.5698 14.5159 14.5159 15.9069 15.9069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3150 ( 1844 PWs) bands (ev): -2.1342 -2.1342 -1.9662 -1.9662 3.5134 3.5134 3.6298 3.6298 4.6153 4.6153 5.2893 5.2893 5.5011 5.5011 6.0199 6.0199 6.3045 6.3045 6.8165 6.8165 7.0636 7.0636 11.1593 11.1593 11.8084 11.8084 15.9581 15.9581 16.2461 16.2461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1575 ( 1868 PWs) bands (ev): -3.8650 -3.8650 -1.4295 -1.4295 3.6027 3.6027 4.1416 4.1416 4.4597 4.4597 5.6222 5.6222 5.6986 5.6986 7.0783 7.0783 7.9128 7.9128 8.4362 8.4362 9.0070 9.0070 10.9580 10.9580 11.4855 11.4855 13.9270 13.9270 15.2049 15.2049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3150 ( 1868 PWs) bands (ev): -3.3857 -3.3857 -2.2858 -2.2858 3.7556 3.7556 4.1627 4.1627 5.0841 5.0841 5.5751 5.5751 5.7032 5.7032 7.2255 7.2255 7.7564 7.7564 8.4812 8.4812 9.4015 9.4015 10.2618 10.2618 11.1106 11.1106 14.3865 14.3865 15.1931 15.1931 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 0.8172 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1575 ( 1861 PWs) bands (ev): -3.2971 -3.2971 -1.5897 -1.5897 3.7035 3.7035 4.4350 4.4350 4.7265 4.7265 5.3243 5.3243 5.5705 5.5705 6.6018 6.6018 7.0395 7.0395 7.2772 7.2772 7.7131 7.7131 11.1507 11.1507 11.6050 11.6050 14.1310 14.1310 14.6514 14.6514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3150 ( 1857 PWs) bands (ev): -2.8556 -2.8556 -2.1649 -2.1649 3.4709 3.4709 4.3792 4.3792 4.5047 4.5047 5.4448 5.4448 5.7257 5.7257 6.5802 6.5802 7.1819 7.1819 7.7718 7.7718 8.5359 8.5359 10.3724 10.3724 10.9090 10.9090 14.1903 14.1903 14.7369 14.7369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1575 ( 1854 PWs) bands (ev): -2.5626 -2.5626 -1.9155 -1.9155 3.4122 3.4122 4.5621 4.5621 4.7158 4.7158 5.3430 5.3430 5.7345 5.7345 6.1484 6.1484 6.5161 6.5161 6.7802 6.7802 7.3858 7.3858 10.7775 10.7775 11.2787 11.2787 13.5074 13.5074 14.0453 14.0453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3150 ( 1844 PWs) bands (ev): -2.2358 -2.2358 -2.1422 -2.1422 3.0566 3.0566 4.0343 4.0343 4.4332 4.4332 5.4704 5.4704 5.8441 5.8441 6.1044 6.1044 6.5242 6.5242 7.1361 7.1361 8.6953 8.6953 10.0969 10.0969 11.0293 11.0293 13.9842 13.9842 14.5683 14.5683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1575 ( 1857 PWs) bands (ev): -2.8320 -2.8320 -1.7195 -1.7195 3.7795 3.7795 4.2785 4.2785 4.6755 4.6755 5.1701 5.1701 5.4655 5.4655 6.1617 6.1617 6.4835 6.4835 7.3790 7.3790 7.8493 7.8493 10.1695 10.1695 11.3263 11.3263 14.4456 14.4456 14.9219 14.9219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.3150 ( 1852 PWs) bands (ev): -2.4643 -2.4643 -2.0740 -2.0740 3.4193 3.4193 3.8565 3.8565 4.7407 4.7407 5.3115 5.3115 5.7209 5.7209 6.1967 6.1967 6.5519 6.5519 7.2971 7.2971 8.1420 8.1420 10.1336 10.1336 11.6938 11.6938 14.7134 14.7134 15.2758 15.2758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4218 ev ! total energy = -124.90223705 Ry Harris-Foulkes estimate = -124.90223669 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.86039103 Ry hartree contribution = 21.17351012 Ry xc contribution = -54.95395261 Ry ewald contribution = -82.26135201 Ry smearing contrib. (-TS) = -0.00005152 Ry convergence has been achieved in 10 iterations Writing output data file Te2Pd.save init_run : 5.98s CPU 16.63s WALL ( 1 calls) electrons : 29.70s CPU 32.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 1.90s WALL ( 1 calls) potinit : 0.20s CPU 1.64s WALL ( 1 calls) Called by electrons: c_bands : 22.06s CPU 22.40s WALL ( 11 calls) sum_band : 4.77s CPU 5.09s WALL ( 11 calls) v_of_rho : 0.20s CPU 1.05s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.19s CPU 0.64s WALL ( 11 calls) newd : 2.67s CPU 2.80s WALL ( 11 calls) mix_rho : 0.12s CPU 1.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 736 calls) cegterg : 20.66s CPU 20.78s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.61s WALL ( 352 calls) addusdens : 0.96s CPU 0.97s WALL ( 11 calls) Called by *egterg: h_psi : 12.08s CPU 13.18s WALL ( 1210 calls) s_psi : 1.66s CPU 1.72s WALL ( 1210 calls) g_psi : 0.01s CPU 0.02s WALL ( 826 calls) cdiaghg : 4.08s CPU 3.86s WALL ( 1146 calls) cegterg:over : 1.41s CPU 1.23s WALL ( 826 calls) cegterg:upda : 0.03s CPU 0.17s WALL ( 826 calls) cegterg:last : 0.02s CPU 0.09s WALL ( 352 calls) Called by h_psi: h_psi:vloc : 9.27s CPU 9.66s WALL ( 1210 calls) h_psi:vnl : 2.80s CPU 3.50s WALL ( 1210 calls) add_vuspsi : 0.77s CPU 1.21s WALL ( 1210 calls) General routines calbec : 2.86s CPU 2.86s WALL ( 1562 calls) fft : 0.34s CPU 1.39s WALL ( 335 calls) ffts : 0.03s CPU 0.07s WALL ( 88 calls) fftw : 10.36s CPU 10.66s WALL ( 123056 calls) interpolate : 0.11s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 7.28s CPU 7.58s WALL ( 123479 calls) PWSCF : 0m42.62s CPU 1m13.99s WALL This run was terminated on: 16:25: 8 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=