Program PWSCF v.5.1.1 starts on 28Jul2015 at 5: 2:29 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 26 19 5 3015 1799 281 Max 27 20 6 3041 1835 300 Sum 859 613 187 96871 58127 9191 bravais-lattice index = 14 lattice parameter (alat) = 6.9574 a.u. unit-cell volume = 1384.0179 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 6.957404 celldm(2)= 1.000000 celldm(3)= 4.745362 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 4.745362 ) 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 0.210732 ) PseudoPot. # 1 for H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 H 1.00 1.00790 H( 1.00) Y 11.00 88.90590 Y( 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 ) ( 2.3726811 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3726811 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 2.3726811 ) 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 ) ( 2.3726811 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3726811 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3726811 ) isym = 11 180 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 = 12 180 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 ) 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 ) ( 2.3726811 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.3726811 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 2.3726811 ) 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 ) ( 2.3726811 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.3726811 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.3726811 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0702440), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0702440), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0702440), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0702440), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0702440), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 96871 G-vectors FFT dimensions: ( 36, 36, 180) Smooth grid: 58127 G-vectors FFT dimensions: ( 32, 32, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 470, 84) NL pseudopotentials 0.76 Mb ( 235, 212) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 3017) G-vector shells 0.01 Mb ( 1384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 470, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.54 Mb ( 212, 2, 84) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 69.97555, renormalised to 70.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 48.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.50E-04, avg # of iterations = 1.4 total cpu time spent up to now is 12.1 secs total energy = -505.99643391 Ry Harris-Foulkes estimate = -506.16378160 Ry estimated scf accuracy < 0.47108310 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-04, avg # of iterations = 2.4 total cpu time spent up to now is 15.8 secs total energy = -505.95875425 Ry Harris-Foulkes estimate = -506.06632728 Ry estimated scf accuracy < 0.41779196 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 2.9 total cpu time spent up to now is 19.4 secs total energy = -505.98279576 Ry Harris-Foulkes estimate = -506.03951375 Ry estimated scf accuracy < 0.25415871 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.9 secs total energy = -506.00203181 Ry Harris-Foulkes estimate = -506.00408373 Ry estimated scf accuracy < 0.00941139 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 4.9 total cpu time spent up to now is 27.8 secs total energy = -506.00385522 Ry Harris-Foulkes estimate = -506.00539998 Ry estimated scf accuracy < 0.00880114 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.3 total cpu time spent up to now is 31.2 secs total energy = -506.00465996 Ry Harris-Foulkes estimate = -506.00467738 Ry estimated scf accuracy < 0.00038568 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.51E-07, avg # of iterations = 4.3 total cpu time spent up to now is 35.7 secs total energy = -506.00471937 Ry Harris-Foulkes estimate = -506.00474538 Ry estimated scf accuracy < 0.00022404 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 38.9 secs total energy = -506.00470851 Ry Harris-Foulkes estimate = -506.00472509 Ry estimated scf accuracy < 0.00007892 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.1 total cpu time spent up to now is 42.6 secs total energy = -506.00472114 Ry Harris-Foulkes estimate = -506.00472293 Ry estimated scf accuracy < 0.00001437 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 1.5 total cpu time spent up to now is 45.8 secs total energy = -506.00472103 Ry Harris-Foulkes estimate = -506.00472173 Ry estimated scf accuracy < 0.00000332 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-09, avg # of iterations = 3.3 total cpu time spent up to now is 49.7 secs total energy = -506.00472167 Ry Harris-Foulkes estimate = -506.00472173 Ry estimated scf accuracy < 0.00000048 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.83E-10, avg # of iterations = 2.4 total cpu time spent up to now is 53.1 secs total energy = -506.00472163 Ry Harris-Foulkes estimate = -506.00472169 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-10, avg # of iterations = 3.2 total cpu time spent up to now is 56.9 secs total energy = -506.00472166 Ry Harris-Foulkes estimate = -506.00472167 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 3.5 total cpu time spent up to now is 60.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7289 PWs) bands (ev): -33.4052 -33.4052 -33.4022 -33.4022 -33.3851 -33.3851 -33.3817 -33.3817 -33.1674 -33.1674 -33.1671 -33.1671 -14.3744 -14.3744 -14.3342 -14.3342 -14.3006 -14.3006 -14.2514 -14.2514 -14.0562 -14.0562 -14.0471 -14.0471 -13.0254 -13.0254 -12.9645 -12.9645 -12.9282 -12.9282 -12.8240 -12.8240 -12.7899 -12.7899 -12.7854 -12.7854 -12.7630 -12.7630 -12.7581 -12.7581 -12.6388 -12.6388 -12.5946 -12.5946 -12.5058 -12.5058 -12.5053 -12.5053 2.5811 2.5811 2.9243 2.9243 3.1080 3.1080 3.5321 3.5321 6.6145 6.6145 6.6710 6.6710 8.1970 8.1970 8.5180 8.5180 9.9946 9.9946 10.3815 10.3815 10.4371 10.4371 10.5079 10.5079 10.5573 10.5573 10.7258 10.7258 10.7778 10.7778 10.7893 10.7895 10.8146 10.8148 10.8318 10.8328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0702 ( 7301 PWs) bands (ev): -33.4046 -33.4046 -33.4030 -33.4030 -33.3841 -33.3841 -33.3824 -33.3824 -33.1674 -33.1674 -33.1672 -33.1672 -14.3678 -14.3678 -14.3500 -14.3500 -14.2827 -14.2827 -14.2604 -14.2604 -14.0538 -14.0538 -14.0492 -14.0492 -13.0165 -13.0165 -12.9913 -12.9913 -12.8924 -12.8924 -12.8460 -12.8460 -12.7889 -12.7889 -12.7867 -12.7867 -12.7617 -12.7617 -12.7592 -12.7592 -12.6255 -12.6255 -12.6039 -12.6039 -12.5057 -12.5057 -12.5054 -12.5054 2.6334 2.6334 2.7777 2.7777 3.2743 3.2743 3.4591 3.4591 6.6283 6.6283 6.6565 6.6565 8.2695 8.2695 8.4287 8.4287 10.0606 10.0606 10.2154 10.2155 10.5411 10.5411 10.5890 10.5890 10.6314 10.6314 10.6834 10.6834 10.6846 10.6847 10.8263 10.8265 10.8303 10.8308 10.8857 10.8861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7347 PWs) bands (ev): -33.3910 -33.3910 -33.3889 -33.3889 -33.3742 -33.3742 -33.3718 -33.3718 -33.1579 -33.1579 -33.1577 -33.1577 -14.3904 -14.3904 -14.3691 -14.3691 -14.3297 -14.3297 -14.3024 -14.3024 -14.1026 -14.1026 -14.0969 -14.0969 -13.0323 -13.0323 -12.9904 -12.9904 -12.9582 -12.9582 -12.8950 -12.8950 -12.8707 -12.8707 -12.8537 -12.8537 -12.8325 -12.8325 -12.8205 -12.8205 -12.6621 -12.6621 -12.6454 -12.6454 -12.5669 -12.5669 -12.5644 -12.5644 3.1234 3.1234 3.3641 3.3641 3.6750 3.6750 3.9849 3.9849 7.2139 7.2139 7.3401 7.3401 7.8301 7.8301 8.0218 8.0218 9.1375 9.1375 9.4655 9.4655 9.7003 9.7003 9.9018 9.9018 10.2683 10.2683 10.2908 10.2908 10.3896 10.3896 10.8730 10.8730 10.9347 10.9349 11.0072 11.0072 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 0.0002 0.0002 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 0.2309 0.0702 ( 7326 PWs) bands (ev): -33.3905 -33.3905 -33.3895 -33.3895 -33.3735 -33.3735 -33.3724 -33.3724 -33.1578 -33.1578 -33.1577 -33.1577 -14.3864 -14.3864 -14.3764 -14.3764 -14.3210 -14.3210 -14.3079 -14.3079 -14.1011 -14.1011 -14.0982 -14.0982 -13.0256 -13.0256 -13.0075 -13.0075 -12.9369 -12.9369 -12.9088 -12.9088 -12.8656 -12.8656 -12.8581 -12.8581 -12.8284 -12.8284 -12.8227 -12.8227 -12.6577 -12.6577 -12.6494 -12.6494 -12.5662 -12.5662 -12.5650 -12.5650 3.1654 3.1654 3.2758 3.2758 3.7803 3.7803 3.9252 3.9252 7.2428 7.2428 7.3056 7.3056 7.8765 7.8765 7.9725 7.9725 9.2158 9.2158 9.3770 9.3770 9.7556 9.7556 9.8580 9.8580 10.1894 10.1894 10.2408 10.2408 10.6073 10.6073 10.8377 10.8377 10.9720 10.9721 11.0411 11.0412 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 0.9999 0.9999 0.0989 0.0989 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 0.4619-0.0000 ( 7281 PWs) bands (ev): -33.3666 -33.3666 -33.3660 -33.3660 -33.3577 -33.3577 -33.3570 -33.3570 -33.1423 -33.1423 -33.1423 -33.1423 -14.4293 -14.4293 -14.4238 -14.4238 -14.4028 -14.4028 -14.3955 -14.3955 -14.1808 -14.1808 -14.1783 -14.1783 -13.0741 -13.0741 -13.0657 -13.0657 -13.0468 -13.0468 -13.0414 -13.0414 -12.9446 -12.9446 -12.9245 -12.9245 -12.8823 -12.8823 -12.8562 -12.8562 -12.7543 -12.7543 -12.7393 -12.7393 -12.6242 -12.6242 -12.6223 -12.6223 3.9121 3.9121 3.9614 3.9614 4.5055 4.5055 4.5781 4.5781 7.7372 7.7372 7.7672 7.7672 8.0223 8.0223 8.1471 8.1471 8.2488 8.2488 8.6781 8.6781 8.9504 8.9504 9.3581 9.3581 10.0613 10.0613 10.3334 10.3334 10.3927 10.3927 10.5689 10.5690 10.6764 10.6764 10.7801 10.7801 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 0.3064 0.3064 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 0.4619 0.0702 ( 7289 PWs) bands (ev): -33.3665 -33.3665 -33.3662 -33.3662 -33.3575 -33.3575 -33.3572 -33.3572 -33.1423 -33.1423 -33.1423 -33.1423 -14.4282 -14.4282 -14.4255 -14.4255 -14.4007 -14.4007 -14.3971 -14.3971 -14.1802 -14.1802 -14.1789 -14.1789 -13.0723 -13.0723 -13.0682 -13.0682 -13.0451 -13.0451 -13.0425 -13.0425 -12.9404 -12.9404 -12.9308 -12.9308 -12.8749 -12.8749 -12.8623 -12.8623 -12.7501 -12.7501 -12.7427 -12.7427 -12.6238 -12.6238 -12.6228 -12.6228 3.9234 3.9234 3.9480 3.9480 4.5248 4.5248 4.5609 4.5609 7.7406 7.7406 7.7607 7.7607 8.0296 8.0296 8.0933 8.0933 8.3645 8.3645 8.5539 8.5539 9.0818 9.0818 9.2689 9.2689 10.1370 10.1370 10.2889 10.2889 10.3983 10.3983 10.4335 10.4335 10.8227 10.8227 10.8352 10.8352 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 0.9968 0.9968 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 = 0.2000 0.3464-0.0000 ( 7289 PWs) bands (ev): -33.3716 -33.3716 -33.3706 -33.3706 -33.3606 -33.3606 -33.3596 -33.3596 -33.1453 -33.1453 -33.1453 -33.1453 -14.4195 -14.4195 -14.4157 -14.4157 -14.3786 -14.3786 -14.3719 -14.3719 -14.1629 -14.1629 -14.1603 -14.1603 -13.0581 -13.0581 -13.0477 -13.0477 -13.0040 -13.0040 -12.9906 -12.9906 -12.9609 -12.9609 -12.9306 -12.9306 -12.8739 -12.8739 -12.8727 -12.8727 -12.7418 -12.7418 -12.6959 -12.6959 -12.6369 -12.6369 -12.6290 -12.6290 3.7942 3.7942 3.8975 3.8975 4.3916 4.3916 4.5303 4.5303 7.8005 7.8005 7.8544 7.8544 7.9490 7.9490 8.2735 8.2735 8.4488 8.4488 8.8401 8.8401 9.2078 9.2078 9.3611 9.3611 9.9718 9.9718 10.0942 10.0942 10.1238 10.1238 10.4284 10.4284 10.5113 10.5113 10.6948 10.6948 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 0.2614 0.2614 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 = 0.2000 0.3464 0.0702 ( 7296 PWs) bands (ev): -33.3714 -33.3714 -33.3709 -33.3709 -33.3603 -33.3603 -33.3598 -33.3598 -33.1453 -33.1453 -33.1453 -33.1453 -14.4192 -14.4192 -14.4161 -14.4161 -14.3776 -14.3776 -14.3728 -14.3728 -14.1624 -14.1624 -14.1609 -14.1609 -13.0580 -13.0580 -13.0480 -13.0480 -13.0042 -13.0042 -12.9904 -12.9904 -12.9601 -12.9601 -12.9314 -12.9314 -12.8767 -12.8767 -12.8698 -12.8698 -12.7415 -12.7415 -12.6961 -12.6961 -12.6368 -12.6368 -12.6291 -12.6291 3.8131 3.8131 3.8709 3.8709 4.4274 4.4274 4.5019 4.5019 7.8139 7.8139 7.8407 7.8407 7.9993 7.9993 8.1362 8.1362 8.6019 8.6019 8.7721 8.7721 9.2416 9.2416 9.3203 9.3203 9.9952 9.9952 10.0748 10.0748 10.1632 10.1632 10.2964 10.2964 10.6776 10.6776 10.7388 10.7389 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 0.9996 0.9996 0.8761 0.8761 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 = 0.2000 0.5774-0.0000 ( 7262 PWs) bands (ev): -33.3579 -33.3579 -33.3578 -33.3578 -33.3538 -33.3538 -33.3536 -33.3536 -33.1376 -33.1376 -33.1375 -33.1375 -14.4489 -14.4489 -14.4384 -14.4384 -14.4140 -14.4140 -14.4118 -14.4118 -14.1993 -14.1993 -14.1964 -14.1964 -13.1218 -13.1218 -13.0915 -13.0915 -13.0382 -13.0382 -13.0364 -13.0364 -12.9697 -12.9697 -12.9513 -12.9513 -12.9110 -12.9110 -12.8966 -12.8966 -12.7883 -12.7883 -12.7296 -12.7296 -12.6916 -12.6916 -12.6662 -12.6662 4.1289 4.1289 4.1849 4.1849 4.7498 4.7498 4.8127 4.8127 8.1671 8.1671 8.3491 8.3491 8.4082 8.4082 8.4393 8.4393 8.6633 8.6633 8.6825 8.6825 8.8715 8.8715 9.2854 9.2854 9.5730 9.5730 9.6161 9.6161 9.9814 9.9814 10.0223 10.0223 10.3236 10.3236 10.3659 10.3659 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 0.9893 0.9893 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 = 0.2000 0.5774 0.0702 ( 7258 PWs) bands (ev): -33.3579 -33.3579 -33.3578 -33.3578 -33.3537 -33.3537 -33.3536 -33.3536 -33.1375 -33.1375 -33.1375 -33.1375 -14.4489 -14.4489 -14.4384 -14.4384 -14.4136 -14.4136 -14.4121 -14.4121 -14.1993 -14.1993 -14.1964 -14.1964 -13.1224 -13.1224 -13.0900 -13.0900 -13.0381 -13.0381 -13.0369 -13.0369 -12.9761 -12.9761 -12.9417 -12.9417 -12.9155 -12.9155 -12.8957 -12.8957 -12.7882 -12.7882 -12.7299 -12.7299 -12.6915 -12.6915 -12.6661 -12.6661 4.1295 4.1295 4.1841 4.1841 4.7517 4.7517 4.8111 4.8111 8.1868 8.1868 8.2603 8.2603 8.4515 8.4515 8.5191 8.5191 8.6135 8.6135 8.6563 8.6563 8.9609 8.9609 9.1517 9.1517 9.6031 9.6031 9.6390 9.6390 10.0286 10.0286 10.0628 10.0628 10.2904 10.2904 10.3187 10.3188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3470 ev ! total energy = -506.00472167 Ry Harris-Foulkes estimate = -506.00472167 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -126.60283896 Ry hartree contribution = 80.66492552 Ry xc contribution = -110.14931423 Ry ewald contribution = -349.91706221 Ry smearing contrib. (-TS) = -0.00043179 Ry convergence has been achieved in 14 iterations Writing output data file Y3H2.save init_run : 2.91s CPU 3.63s WALL ( 1 calls) electrons : 54.17s CPU 55.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.23s CPU 2.40s WALL ( 1 calls) potinit : 0.08s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 42.46s CPU 43.39s WALL ( 15 calls) sum_band : 8.04s CPU 8.14s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.15s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.11s CPU 0.13s WALL ( 15 calls) newd : 3.60s CPU 3.61s WALL ( 15 calls) mix_rho : 0.10s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.11s WALL ( 310 calls) cegterg : 40.15s CPU 41.03s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.69s WALL ( 150 calls) addusdens : 1.32s CPU 1.32s WALL ( 15 calls) Called by *egterg: h_psi : 26.83s CPU 27.31s WALL ( 562 calls) s_psi : 2.99s CPU 3.02s WALL ( 562 calls) g_psi : 0.05s CPU 0.05s WALL ( 402 calls) cdiaghg : 7.23s CPU 7.08s WALL ( 542 calls) cegterg:over : 1.87s CPU 1.81s WALL ( 402 calls) cegterg:upda : 0.73s CPU 0.90s WALL ( 402 calls) cegterg:last : 0.47s CPU 0.54s WALL ( 150 calls) Called by h_psi: h_psi:vloc : 22.85s CPU 23.04s WALL ( 562 calls) h_psi:vnl : 3.95s CPU 4.22s WALL ( 562 calls) add_vuspsi : 2.05s CPU 2.23s WALL ( 562 calls) General routines calbec : 2.68s CPU 2.77s WALL ( 712 calls) fft : 0.30s CPU 0.36s WALL ( 459 calls) ffts : 0.04s CPU 0.06s WALL ( 120 calls) fftw : 27.64s CPU 26.49s WALL ( 144124 calls) interpolate : 0.12s CPU 0.13s WALL ( 120 calls) Parallel routines fft_scatter : 26.68s CPU 19.31s WALL ( 144703 calls) PWSCF : 0m59.42s CPU 1m 4.84s WALL This run was terminated on: 5: 3:34 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=