Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:28:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 32 9 2379 1022 151 Max 57 33 10 2385 1042 155 Sum 4069 2335 649 171471 74249 11017 bravais-lattice index = 14 lattice parameter (alat) = 13.5628 a.u. unit-cell volume = 1764.1465 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 13.562816 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ni 10.00 58.69340 Ni( 1.00) N 5.00 14.00670 N( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 171471 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 74249 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 268, 64) NL pseudopotentials 0.38 Mb ( 134, 186) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2380) G-vector shells 0.01 Mb ( 781) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 268, 256) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.36 Mb ( 186, 2, 64) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 53.99969, renormalised to 54.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 67.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 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 = 7.36E-04, avg # of iterations = 1.5 total cpu time spent up to now is 10.2 secs total energy = -289.76405241 Ry Harris-Foulkes estimate = -290.06837929 Ry estimated scf accuracy < 0.38713687 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-04, avg # of iterations = 5.6 total cpu time spent up to now is 15.1 secs total energy = -288.88404199 Ry Harris-Foulkes estimate = -292.40851554 Ry estimated scf accuracy < 28.37997474 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-04, avg # of iterations = 5.1 total cpu time spent up to now is 19.9 secs total energy = -289.96429021 Ry Harris-Foulkes estimate = -290.25007952 Ry estimated scf accuracy < 2.29426158 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-04, avg # of iterations = 4.0 total cpu time spent up to now is 23.0 secs total energy = -290.01572604 Ry Harris-Foulkes estimate = -290.03998680 Ry estimated scf accuracy < 0.13367603 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 3.0 total cpu time spent up to now is 25.8 secs total energy = -290.00403907 Ry Harris-Foulkes estimate = -290.05374654 Ry estimated scf accuracy < 0.66032405 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 3.0 total cpu time spent up to now is 28.6 secs total energy = -290.03553394 Ry Harris-Foulkes estimate = -290.03809386 Ry estimated scf accuracy < 0.05951676 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 31.0 secs total energy = -290.03586326 Ry Harris-Foulkes estimate = -290.03640316 Ry estimated scf accuracy < 0.01401661 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 33.3 secs total energy = -290.03577355 Ry Harris-Foulkes estimate = -290.03618550 Ry estimated scf accuracy < 0.00408386 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-06, avg # of iterations = 4.4 total cpu time spent up to now is 36.6 secs total energy = -290.03653596 Ry Harris-Foulkes estimate = -290.03684359 Ry estimated scf accuracy < 0.00373614 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-06, avg # of iterations = 1.0 total cpu time spent up to now is 39.0 secs total energy = -290.03671696 Ry Harris-Foulkes estimate = -290.03671753 Ry estimated scf accuracy < 0.00005368 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-08, avg # of iterations = 5.0 total cpu time spent up to now is 43.0 secs total energy = -290.03692639 Ry Harris-Foulkes estimate = -290.03691626 Ry estimated scf accuracy < 0.00028029 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-08, avg # of iterations = 2.9 total cpu time spent up to now is 45.9 secs total energy = -290.03683456 Ry Harris-Foulkes estimate = -290.03693307 Ry estimated scf accuracy < 0.00082621 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-08, avg # of iterations = 4.1 total cpu time spent up to now is 49.3 secs total energy = -290.03695427 Ry Harris-Foulkes estimate = -290.03694825 Ry estimated scf accuracy < 0.00106474 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-08, avg # of iterations = 1.2 total cpu time spent up to now is 51.7 secs total energy = -290.03693351 Ry Harris-Foulkes estimate = -290.03695613 Ry estimated scf accuracy < 0.00119606 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-08, avg # of iterations = 1.0 total cpu time spent up to now is 54.2 secs total energy = -290.03693133 Ry Harris-Foulkes estimate = -290.03693573 Ry estimated scf accuracy < 0.00071688 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-08, avg # of iterations = 1.0 total cpu time spent up to now is 56.6 secs total energy = -290.03692330 Ry Harris-Foulkes estimate = -290.03693163 Ry estimated scf accuracy < 0.00063654 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-08, avg # of iterations = 1.0 total cpu time spent up to now is 59.0 secs total energy = -290.03692540 Ry Harris-Foulkes estimate = -290.03692402 Ry estimated scf accuracy < 0.00045297 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-08, avg # of iterations = 1.0 total cpu time spent up to now is 61.4 secs total energy = -290.03692322 Ry Harris-Foulkes estimate = -290.03692558 Ry estimated scf accuracy < 0.00047484 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-08, avg # of iterations = 1.0 total cpu time spent up to now is 63.8 secs total energy = -290.03688726 Ry Harris-Foulkes estimate = -290.03692340 Ry estimated scf accuracy < 0.00041144 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-08, avg # of iterations = 3.0 total cpu time spent up to now is 66.7 secs total energy = -290.03690629 Ry Harris-Foulkes estimate = -290.03690658 Ry estimated scf accuracy < 0.00001018 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.2 total cpu time spent up to now is 69.2 secs total energy = -290.03690625 Ry Harris-Foulkes estimate = -290.03690643 Ry estimated scf accuracy < 0.00000512 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-09, avg # of iterations = 1.0 total cpu time spent up to now is 71.6 secs total energy = -290.03690619 Ry Harris-Foulkes estimate = -290.03690631 Ry estimated scf accuracy < 0.00000171 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 3.3 total cpu time spent up to now is 74.5 secs total energy = -290.03690631 Ry Harris-Foulkes estimate = -290.03690631 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-11, avg # of iterations = 4.8 total cpu time spent up to now is 78.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -15.8056 -15.8056 -15.3508 -15.3508 -15.2712 -15.2712 -14.6906 -14.6906 -14.6818 -14.6818 -14.6818 -14.6818 -14.4658 -14.4658 -14.4658 -14.4658 -5.8260 -5.8260 -5.8260 -5.8260 -5.6453 -5.6453 -5.6453 -5.6453 -5.5931 -5.5931 -5.3741 -5.3741 -4.2989 -4.2989 -4.2719 -4.2719 -4.2719 -4.2719 -3.6799 -3.6799 -3.6339 -3.6339 -3.6339 -3.6339 -3.2868 -3.2868 -3.1872 -3.1872 -3.1872 -3.1872 -2.6068 -2.6068 -2.6068 -2.6068 -2.5967 -2.5967 -2.3477 -2.3477 -2.3401 -2.3401 -2.3401 -2.3401 -2.2448 -2.2448 -2.2039 -2.2039 -2.2039 -2.2039 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 0.9572 0.9572 0.9572 0.9572 0.9144 0.9144 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 0.3062 ( 9303 PWs) bands (ev): -15.7724 -15.7724 -15.3561 -15.3561 -15.3068 -15.3068 -14.6889 -14.6889 -14.6805 -14.6805 -14.6796 -14.6796 -14.4689 -14.4689 -14.4689 -14.4689 -5.8349 -5.8349 -5.8298 -5.8298 -5.6362 -5.6362 -5.6218 -5.6218 -5.5685 -5.5685 -5.3295 -5.3295 -4.2385 -4.2385 -4.2152 -4.2152 -4.2052 -4.2052 -3.6428 -3.6428 -3.5943 -3.5943 -3.5541 -3.5541 -3.3380 -3.3380 -3.2510 -3.2510 -3.2120 -3.2120 -2.6215 -2.6215 -2.6148 -2.6148 -2.5881 -2.5881 -2.5307 -2.5307 -2.3953 -2.3953 -2.3934 -2.3934 -2.3391 -2.3391 -2.2327 -2.2327 -2.2063 -2.2063 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 0.9850 0.9850 0.9758 0.9758 0.8499 0.8499 0.0767 0.0767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9264 PWs) bands (ev): -15.7322 -15.7322 -15.3790 -15.3790 -15.3318 -15.3318 -14.6873 -14.6873 -14.6791 -14.6791 -14.6772 -14.6772 -14.4721 -14.4721 -14.4721 -14.4721 -5.8445 -5.8445 -5.8350 -5.8350 -5.6247 -5.6247 -5.5985 -5.5985 -5.5434 -5.5434 -5.2803 -5.2803 -4.1877 -4.1877 -4.1498 -4.1498 -4.1353 -4.1353 -3.5445 -3.5445 -3.4862 -3.4862 -3.4761 -3.4761 -3.3967 -3.3967 -3.3654 -3.3654 -3.2805 -3.2805 -2.7488 -2.7488 -2.5962 -2.5962 -2.5957 -2.5957 -2.5726 -2.5726 -2.4842 -2.4842 -2.4800 -2.4800 -2.4710 -2.4710 -2.2270 -2.2270 -2.1979 -2.1979 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 0.9112 0.9112 0.9080 0.9080 0.6439 0.6439 0.0027 0.0027 0.0020 0.0020 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 9303 PWs) bands (ev): -15.7724 -15.7724 -15.3561 -15.3561 -15.3068 -15.3068 -14.6889 -14.6889 -14.6805 -14.6805 -14.6796 -14.6796 -14.4689 -14.4689 -14.4689 -14.4689 -5.8349 -5.8349 -5.8298 -5.8298 -5.6362 -5.6362 -5.6218 -5.6218 -5.5685 -5.5685 -5.3295 -5.3295 -4.2385 -4.2385 -4.2152 -4.2152 -4.2052 -4.2052 -3.6428 -3.6428 -3.5943 -3.5943 -3.5541 -3.5541 -3.3380 -3.3380 -3.2510 -3.2510 -3.2120 -3.2120 -2.6215 -2.6215 -2.6148 -2.6148 -2.5881 -2.5881 -2.5307 -2.5307 -2.3953 -2.3953 -2.3934 -2.3934 -2.3391 -2.3391 -2.2327 -2.2327 -2.2063 -2.2063 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 0.9850 0.9850 0.9758 0.9758 0.8499 0.8499 0.0767 0.0767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 9301 PWs) bands (ev): -15.7606 -15.7606 -15.3543 -15.3543 -15.3229 -15.3229 -14.6908 -14.6908 -14.6840 -14.6840 -14.6725 -14.6725 -14.4753 -14.4753 -14.4647 -14.4647 -5.8482 -5.8482 -5.8219 -5.8219 -5.6243 -5.6243 -5.6223 -5.6223 -5.5607 -5.5607 -5.3151 -5.3151 -4.2151 -4.2151 -4.1981 -4.1981 -4.1709 -4.1709 -3.6525 -3.6525 -3.6068 -3.6068 -3.4951 -3.4951 -3.3465 -3.3465 -3.2434 -3.2434 -3.2420 -3.2420 -2.6326 -2.6326 -2.6135 -2.6135 -2.6005 -2.6005 -2.5189 -2.5189 -2.4455 -2.4455 -2.4268 -2.4268 -2.3941 -2.3941 -2.2215 -2.2215 -2.2183 -2.2183 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 0.9933 0.9933 0.9734 0.9734 0.9337 0.9337 0.0337 0.0337 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9283 PWs) bands (ev): -15.7182 -15.7182 -15.3724 -15.3724 -15.3548 -15.3548 -14.6893 -14.6893 -14.6824 -14.6824 -14.6707 -14.6707 -14.4783 -14.4783 -14.4677 -14.4677 -5.8566 -5.8566 -5.8288 -5.8288 -5.6126 -5.6126 -5.5989 -5.5989 -5.5362 -5.5362 -5.2685 -5.2685 -4.1459 -4.1459 -4.1277 -4.1277 -4.0958 -4.0958 -3.5847 -3.5847 -3.5262 -3.5262 -3.4459 -3.4459 -3.3634 -3.3634 -3.3374 -3.3374 -3.2983 -3.2983 -2.7342 -2.7342 -2.6357 -2.6357 -2.6239 -2.6239 -2.5838 -2.5838 -2.5671 -2.5671 -2.5015 -2.5015 -2.3839 -2.3839 -2.2773 -2.2773 -2.2228 -2.2228 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 0.9947 0.9947 0.9874 0.9874 0.8055 0.8055 0.5482 0.5482 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9295 PWs) bands (ev): -15.7332 -15.7332 -15.3638 -15.3638 -15.3461 -15.3461 -14.6872 -14.6872 -14.6791 -14.6791 -14.6776 -14.6776 -14.4721 -14.4721 -14.4718 -14.4718 -5.8426 -5.8426 -5.8370 -5.8370 -5.6202 -5.6202 -5.6033 -5.6033 -5.5442 -5.5442 -5.2841 -5.2841 -4.1684 -4.1684 -4.1462 -4.1462 -4.1348 -4.1348 -3.5926 -3.5926 -3.5297 -3.5297 -3.4387 -3.4387 -3.4164 -3.4164 -3.3292 -3.3292 -3.2702 -3.2702 -2.6575 -2.6575 -2.6369 -2.6369 -2.6146 -2.6146 -2.5862 -2.5862 -2.5809 -2.5809 -2.4305 -2.4305 -2.3248 -2.3248 -2.2971 -2.2971 -2.2348 -2.2348 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 0.9989 0.9989 0.9951 0.9951 0.9754 0.9754 0.8311 0.8311 0.7693 0.7693 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9264 PWs) bands (ev): -15.7322 -15.7322 -15.3790 -15.3790 -15.3318 -15.3318 -14.6873 -14.6873 -14.6791 -14.6791 -14.6772 -14.6772 -14.4721 -14.4721 -14.4721 -14.4721 -5.8445 -5.8445 -5.8350 -5.8350 -5.6247 -5.6247 -5.5985 -5.5985 -5.5434 -5.5434 -5.2803 -5.2803 -4.1877 -4.1877 -4.1498 -4.1498 -4.1353 -4.1353 -3.5445 -3.5445 -3.4862 -3.4862 -3.4761 -3.4761 -3.3967 -3.3967 -3.3654 -3.3654 -3.2805 -3.2805 -2.7488 -2.7488 -2.5962 -2.5962 -2.5957 -2.5957 -2.5726 -2.5726 -2.4842 -2.4842 -2.4800 -2.4800 -2.4710 -2.4710 -2.2270 -2.2270 -2.1979 -2.1979 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 0.9112 0.9112 0.9080 0.9080 0.6439 0.6439 0.0027 0.0027 0.0020 0.0020 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 9283 PWs) bands (ev): -15.7182 -15.7182 -15.3724 -15.3724 -15.3548 -15.3548 -14.6893 -14.6893 -14.6824 -14.6824 -14.6707 -14.6707 -14.4783 -14.4783 -14.4677 -14.4677 -5.8566 -5.8566 -5.8288 -5.8288 -5.6126 -5.6126 -5.5989 -5.5989 -5.5362 -5.5362 -5.2685 -5.2685 -4.1459 -4.1459 -4.1277 -4.1277 -4.0958 -4.0958 -3.5847 -3.5847 -3.5262 -3.5262 -3.4459 -3.4459 -3.3634 -3.3634 -3.3374 -3.3374 -3.2983 -3.2983 -2.7342 -2.7342 -2.6357 -2.6357 -2.6239 -2.6239 -2.5838 -2.5838 -2.5671 -2.5671 -2.5015 -2.5015 -2.3839 -2.3839 -2.2773 -2.2773 -2.2228 -2.2228 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 0.9947 0.9947 0.9874 0.9874 0.8055 0.8055 0.5482 0.5482 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9272 PWs) bands (ev): -15.7020 -15.7020 -15.3875 -15.3875 -15.3579 -15.3579 -14.6926 -14.6926 -14.6862 -14.6862 -14.6619 -14.6619 -14.4850 -14.4850 -14.4636 -14.4636 -5.8739 -5.8739 -5.8186 -5.8186 -5.5998 -5.5998 -5.5991 -5.5991 -5.5279 -5.5279 -5.2527 -5.2527 -4.1199 -4.1199 -4.1120 -4.1120 -4.0441 -4.0441 -3.6251 -3.6251 -3.5641 -3.5641 -3.4344 -3.4344 -3.3253 -3.3253 -3.3095 -3.3095 -3.2399 -3.2399 -2.8047 -2.8047 -2.6605 -2.6605 -2.5943 -2.5943 -2.5744 -2.5744 -2.5616 -2.5616 -2.5562 -2.5562 -2.5500 -2.5500 -2.2234 -2.2234 -2.2179 -2.2179 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 0.9991 0.9991 0.8989 0.8989 0.6736 0.6736 0.4457 0.4457 0.3521 0.3521 0.2562 0.2562 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 9283 PWs) bands (ev): -15.7182 -15.7182 -15.3724 -15.3724 -15.3548 -15.3548 -14.6893 -14.6893 -14.6824 -14.6824 -14.6707 -14.6707 -14.4783 -14.4783 -14.4677 -14.4677 -5.8566 -5.8566 -5.8288 -5.8288 -5.6126 -5.6126 -5.5989 -5.5989 -5.5362 -5.5362 -5.2685 -5.2685 -4.1459 -4.1459 -4.1277 -4.1277 -4.0958 -4.0958 -3.5847 -3.5847 -3.5262 -3.5262 -3.4459 -3.4459 -3.3634 -3.3634 -3.3374 -3.3374 -3.2983 -3.2983 -2.7342 -2.7342 -2.6357 -2.6357 -2.6239 -2.6239 -2.5838 -2.5838 -2.5671 -2.5671 -2.5015 -2.5015 -2.3839 -2.3839 -2.2773 -2.2773 -2.2228 -2.2228 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 0.9947 0.9947 0.9874 0.9874 0.8055 0.8055 0.5482 0.5482 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 9295 PWs) bands (ev): -15.7332 -15.7332 -15.3638 -15.3638 -15.3461 -15.3461 -14.6872 -14.6872 -14.6791 -14.6791 -14.6776 -14.6776 -14.4721 -14.4721 -14.4718 -14.4718 -5.8426 -5.8426 -5.8370 -5.8370 -5.6202 -5.6202 -5.6033 -5.6033 -5.5442 -5.5442 -5.2841 -5.2841 -4.1684 -4.1684 -4.1462 -4.1462 -4.1348 -4.1348 -3.5926 -3.5926 -3.5297 -3.5297 -3.4387 -3.4387 -3.4164 -3.4164 -3.3292 -3.3292 -3.2702 -3.2702 -2.6575 -2.6575 -2.6369 -2.6369 -2.6146 -2.6146 -2.5862 -2.5862 -2.5809 -2.5809 -2.4305 -2.4305 -2.3248 -2.3248 -2.2971 -2.2971 -2.2348 -2.2348 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 0.9989 0.9989 0.9951 0.9951 0.9754 0.9754 0.8311 0.8311 0.7693 0.7693 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 9308 PWs) bands (ev): -15.7020 -15.7020 -15.3730 -15.3730 -15.3729 -15.3729 -14.6912 -14.6912 -14.6771 -14.6771 -14.6726 -14.6726 -14.4790 -14.4790 -14.4689 -14.4689 -5.8592 -5.8592 -5.8317 -5.8317 -5.6000 -5.6000 -5.5996 -5.5996 -5.5284 -5.5284 -5.2546 -5.2546 -4.1188 -4.1188 -4.0838 -4.0838 -4.0745 -4.0745 -3.5398 -3.5398 -3.5180 -3.5180 -3.4645 -3.4645 -3.4316 -3.4316 -3.3216 -3.3216 -3.2728 -3.2728 -2.7613 -2.7613 -2.7322 -2.7322 -2.6059 -2.6059 -2.5999 -2.5999 -2.5551 -2.5551 -2.5229 -2.5229 -2.3413 -2.3413 -2.3339 -2.3339 -2.2415 -2.2415 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 0.9544 0.9544 0.9310 0.9310 0.3339 0.3339 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.5645 ev ! total energy = -290.03690636 Ry Harris-Foulkes estimate = -290.03690636 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -191.92025360 Ry hartree contribution = 117.90615484 Ry xc contribution = -93.64005655 Ry ewald contribution = -122.38030502 Ry smearing contrib. (-TS) = -0.00244603 Ry convergence has been achieved in 24 iterations Writing output data file NixN3Clx2.save init_run : 1.62s CPU 1.78s WALL ( 1 calls) electrons : 72.13s CPU 73.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.01s CPU 1.06s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 57.45s CPU 58.27s WALL ( 25 calls) sum_band : 12.12s CPU 12.24s WALL ( 25 calls) v_of_rho : 0.26s CPU 0.27s WALL ( 25 calls) v_h : 0.03s CPU 0.02s WALL ( 25 calls) v_xc : 0.24s CPU 0.25s WALL ( 25 calls) newd : 2.00s CPU 2.06s WALL ( 25 calls) mix_rho : 0.19s CPU 0.19s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 663 calls) cegterg : 55.55s CPU 56.24s WALL ( 325 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.29s WALL ( 325 calls) addusdens : 1.71s CPU 1.71s WALL ( 25 calls) Called by *egterg: h_psi : 39.10s CPU 39.61s WALL ( 1158 calls) s_psi : 1.54s CPU 1.54s WALL ( 1158 calls) g_psi : 0.05s CPU 0.05s WALL ( 820 calls) cdiaghg : 11.51s CPU 11.53s WALL ( 1132 calls) cegterg:over : 1.49s CPU 1.52s WALL ( 820 calls) cegterg:upda : 0.99s CPU 1.07s WALL ( 820 calls) cegterg:last : 0.44s CPU 0.49s WALL ( 331 calls) cdiaghg:chol : 0.59s CPU 0.52s WALL ( 1132 calls) cdiaghg:inve : 0.18s CPU 0.23s WALL ( 1132 calls) cdiaghg:para : 0.63s CPU 0.67s WALL ( 2264 calls) Called by h_psi: h_psi:vloc : 35.12s CPU 35.74s WALL ( 1158 calls) h_psi:vnl : 3.89s CPU 3.79s WALL ( 1158 calls) add_vuspsi : 1.81s CPU 1.81s WALL ( 1158 calls) General routines calbec : 2.81s CPU 2.77s WALL ( 1483 calls) fft : 0.69s CPU 0.63s WALL ( 769 calls) ffts : 0.06s CPU 0.07s WALL ( 200 calls) fftw : 39.99s CPU 40.88s WALL ( 238448 calls) interpolate : 0.23s CPU 0.24s WALL ( 200 calls) Parallel routines fft_scatter : 26.22s CPU 26.68s WALL ( 239417 calls) PWSCF : 1m17.50s CPU 1m21.28s WALL This run was terminated on: 6:29:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=