Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:19:12 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 192 processors R & G space division: proc/nbgrp/npool/nimage = 192 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 Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 9* 9 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 15 15 4 659 659 92 Max 16 16 5 670 670 99 Sum 3037 3037 835 127539 127539 18195 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 10.3500 a.u. unit-cell volume = 906.3651 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 10.350029 celldm(2)= 1.000000 celldm(3)= 0.943947 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.943947 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.059381 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4719737 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4719737 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4719737 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 ) double point group C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 the symmetry operations in each class: E 1 C2 2 C6 3 C6^5 4 C3 5 C3^2 6 -E -1 -C2 -2 -C6 -3 -C6^5 -4 -C3 -5 -C3^2 -6 Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2118762), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4237524), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2118762), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4237524), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2118762), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4237524), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2118762), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4237524), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2118762), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4237524), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 127539 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 172, 68) NL pseudopotentials 0.19 Mb ( 86, 144) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 666) G-vector shells 0.00 Mb ( 341) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 172, 272) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.30 Mb ( 144, 2, 68) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99062, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 48.2 secs per-process dynamical memory: 23.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 61.4 secs total energy = -267.94400947 Ry Harris-Foulkes estimate = -270.67905215 Ry estimated scf accuracy < 6.11700922 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 71.4 secs total energy = -269.33366609 Ry Harris-Foulkes estimate = -269.55147879 Ry estimated scf accuracy < 0.65151697 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 81.6 secs total energy = -269.40015229 Ry Harris-Foulkes estimate = -269.45356642 Ry estimated scf accuracy < 0.09458217 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 3.0 total cpu time spent up to now is 96.9 secs total energy = -269.45339167 Ry Harris-Foulkes estimate = -269.50286637 Ry estimated scf accuracy < 0.17763928 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 1.0 total cpu time spent up to now is 106.1 secs total energy = -269.44705552 Ry Harris-Foulkes estimate = -269.46218415 Ry estimated scf accuracy < 0.04220729 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.54E-05, avg # of iterations = 3.0 total cpu time spent up to now is 119.8 secs total energy = -269.46189647 Ry Harris-Foulkes estimate = -269.46344825 Ry estimated scf accuracy < 0.00276742 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.94E-06, avg # of iterations = 3.0 total cpu time spent up to now is 130.8 secs total energy = -269.46231026 Ry Harris-Foulkes estimate = -269.46266386 Ry estimated scf accuracy < 0.00082849 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 3.1 total cpu time spent up to now is 145.7 secs total energy = -269.46221704 Ry Harris-Foulkes estimate = -269.46332972 Ry estimated scf accuracy < 0.00260893 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 3.1 total cpu time spent up to now is 160.1 secs total energy = -269.46266662 Ry Harris-Foulkes estimate = -269.46266930 Ry estimated scf accuracy < 0.00001356 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 3.3 total cpu time spent up to now is 171.2 secs total energy = -269.46266823 Ry Harris-Foulkes estimate = -269.46266953 Ry estimated scf accuracy < 0.00000675 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.3 total cpu time spent up to now is 182.2 secs total energy = -269.46266776 Ry Harris-Foulkes estimate = -269.46266894 Ry estimated scf accuracy < 0.00000274 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 194.0 secs total energy = -269.46266847 Ry Harris-Foulkes estimate = -269.46266842 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 4.1 total cpu time spent up to now is 212.1 secs total energy = -269.46266842 Ry Harris-Foulkes estimate = -269.46266863 Ry estimated scf accuracy < 0.00000043 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 4.0 total cpu time spent up to now is 229.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15931 PWs) bands (ev): -38.2958 -38.2958 -38.2558 -38.2558 -13.3428 -13.3428 -11.9158 -11.9158 -11.5024 -11.5024 -11.4977 -11.4977 -11.3591 -11.3591 -11.3496 -11.3496 -9.2011 -9.2011 -7.3875 -7.3875 -0.8407 -0.8407 -0.4344 -0.4344 -0.2273 -0.2273 0.1556 0.1556 0.3299 0.3299 0.5161 0.5161 1.8608 1.8608 2.4698 2.4698 2.4709 2.4709 2.4953 2.4953 2.5431 2.5431 2.8783 2.8783 4.0858 4.0858 4.3766 4.3766 4.3860 4.3860 4.4020 4.4020 4.4597 4.4597 4.4767 4.4767 5.8181 5.8181 5.9802 5.9802 6.6151 6.6151 6.6916 6.6916 6.8611 6.8611 7.2449 7.2449 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 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 0.2119 ( 15997 PWs) bands (ev): -38.2920 -38.2920 -38.2597 -38.2597 -13.2403 -13.2403 -12.1109 -12.1109 -11.5306 -11.5221 -11.4417 -11.4404 -11.4171 -11.4045 -11.3230 -11.3179 -8.9858 -8.9857 -7.5451 -7.5450 -1.2690 -0.8869 -0.7346 -0.3986 -0.2808 -0.1185 0.0479 0.0652 0.1716 0.2435 0.6985 0.9817 1.9369 1.9383 2.3605 2.4094 2.4510 2.4533 2.8771 2.8811 2.9460 2.9602 3.0777 3.1001 4.0922 4.0980 4.2555 4.2557 4.2929 4.3246 4.3735 4.4005 4.4521 4.4655 4.5268 4.5409 5.6189 5.7763 5.8849 6.0057 6.2097 6.3656 6.4832 6.7137 6.7597 6.9955 7.0236 7.4238 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 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 0.4238 ( 16034 PWs) bands (ev): -38.2820 -38.2820 -38.2697 -38.2697 -12.9502 -12.9502 -12.5317 -12.5316 -11.5194 -11.5078 -11.4766 -11.4633 -11.3729 -11.3728 -11.3267 -11.3254 -8.4965 -8.4964 -7.9599 -7.9597 -1.4429 -1.2525 -1.0636 -0.8569 -0.1371 -0.0868 0.0706 0.1556 0.3334 0.3852 0.5159 0.7139 2.2979 2.3018 2.8117 2.8301 2.8721 2.8723 2.9186 2.9461 3.3164 3.3171 3.4179 3.4293 4.0822 4.0874 4.1064 4.1085 4.1435 4.1656 4.2105 4.2375 4.5153 4.5308 4.5599 4.5738 5.3097 5.4909 5.8708 5.9133 5.9246 6.1441 6.1866 6.2352 6.8047 6.9518 7.1770 7.3474 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 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 ( 15989 PWs) bands (ev): -38.2958 -38.2958 -38.2558 -38.2558 -13.2216 -13.2196 -11.9364 -11.9264 -11.6438 -11.6402 -11.5756 -11.5740 -11.3988 -11.3977 -11.3296 -11.3276 -9.0203 -9.0202 -7.5281 -7.5257 -1.0326 -0.6775 -0.5834 -0.5382 -0.3367 -0.1145 0.1710 0.4654 0.5346 0.7133 0.8287 0.9749 2.0007 2.0051 2.1781 2.1788 2.3247 2.3323 2.6003 2.6230 2.8552 2.8682 3.2493 3.2961 3.5677 3.5784 3.9270 3.9409 4.2484 4.2526 4.3630 4.3707 4.4123 4.4187 4.6370 4.6496 5.6191 5.7504 5.9890 6.0564 6.2229 6.4135 6.4935 6.6940 6.8104 6.9345 7.0880 7.1242 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 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 0.2119 ( 15998 PWs) bands (ev): -38.2920 -38.2920 -38.2597 -38.2597 -13.1245 -13.1227 -12.0974 -12.0914 -11.6419 -11.6394 -11.5334 -11.5309 -11.4389 -11.4348 -11.3250 -11.3228 -8.8605 -8.8593 -7.6694 -7.6672 -1.1700 -0.8510 -0.5803 -0.4409 -0.2082 -0.1586 -0.0309 0.2340 0.5098 0.6821 0.8955 1.1130 2.0332 2.0414 2.2351 2.2445 2.5527 2.5710 2.7379 2.7554 2.9847 3.0110 3.3693 3.3983 3.5673 3.5813 3.9103 3.9242 4.2659 4.2765 4.4007 4.4084 4.4221 4.4290 4.5524 4.5636 5.3638 5.5868 5.8857 6.0551 6.1038 6.4235 6.4964 6.6907 6.7683 6.8913 6.9775 7.2258 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 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 0.4238 ( 16007 PWs) bands (ev): -38.2820 -38.2820 -38.2697 -38.2697 -12.8521 -12.8511 -12.4678 -12.4659 -11.5993 -11.5958 -11.5207 -11.5166 -11.4411 -11.4393 -11.3590 -11.3576 -8.4770 -8.4745 -8.0311 -8.0283 -1.2059 -1.0131 -0.7867 -0.5800 -0.2476 -0.1614 0.0166 0.0639 0.5915 0.6835 0.8818 0.9824 2.3176 2.3336 2.5536 2.5643 2.7491 2.7735 3.0260 3.0339 3.1147 3.1207 3.3266 3.3366 3.6014 3.6141 3.7755 3.7983 4.3339 4.3516 4.4045 4.4177 4.4597 4.4676 4.4977 4.5035 5.2174 5.3937 5.7095 5.9044 6.0448 6.1755 6.4632 6.5602 6.7526 6.8902 7.0699 7.2037 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 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 ( 16009 PWs) bands (ev): -38.2958 -38.2958 -38.2558 -38.2558 -12.9010 -12.8974 -12.2796 -12.2723 -11.6602 -11.6586 -11.6425 -11.6400 -11.4624 -11.4613 -11.3438 -11.3421 -8.6672 -8.6664 -7.8355 -7.8333 -1.0093 -0.8129 -0.6082 -0.4641 -0.1984 -0.1017 0.2491 0.4186 0.8664 0.9973 1.3360 1.5175 2.2261 2.2306 2.5598 2.5720 2.6926 2.7119 2.7969 2.8176 3.0438 3.0534 3.0942 3.1044 3.3445 3.3615 3.5165 3.5414 3.9713 3.9784 4.0219 4.0401 4.2350 4.2404 4.3896 4.4111 5.2306 5.4253 5.6432 5.7555 6.1770 6.2908 6.4177 6.6050 6.7064 6.8277 6.9868 7.0812 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 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 0.2119 ( 16007 PWs) bands (ev): -38.2920 -38.2920 -38.2597 -38.2597 -12.8227 -12.8195 -12.2792 -12.2725 -11.7193 -11.7156 -11.6226 -11.6202 -11.5181 -11.5156 -11.3550 -11.3536 -8.6009 -8.5988 -7.9298 -7.9273 -0.9386 -0.6983 -0.5280 -0.3643 -0.1954 -0.0478 0.2210 0.4543 0.7445 0.8774 1.1406 1.3678 2.1940 2.2077 2.5826 2.5906 2.6930 2.7197 2.8658 2.8766 3.0338 3.0467 3.1418 3.1577 3.4090 3.4132 3.5706 3.5842 3.9341 3.9446 4.0865 4.1070 4.2612 4.2690 4.3320 4.3468 5.2776 5.4439 5.7646 5.8213 6.1281 6.3056 6.4082 6.6097 6.6990 6.8715 6.9867 7.0596 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 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 0.4238 ( 15999 PWs) bands (ev): -38.2820 -38.2820 -38.2697 -38.2697 -12.6151 -12.6133 -12.3781 -12.3755 -11.7633 -11.7599 -11.6543 -11.6514 -11.5254 -11.5241 -11.4197 -11.4184 -8.4142 -8.4124 -8.1592 -8.1571 -0.7438 -0.5515 -0.4128 -0.3094 -0.1026 0.1001 0.2050 0.3306 0.6567 0.7621 0.9288 1.1197 2.2076 2.2166 2.3973 2.4192 2.6971 2.7117 2.8820 2.8866 3.1012 3.1127 3.3626 3.3809 3.4384 3.4505 3.5716 3.5850 3.9685 3.9783 4.0727 4.0835 4.2933 4.3093 4.3491 4.3552 5.4471 5.5999 5.8324 5.9080 6.1060 6.2561 6.4113 6.5619 6.7536 6.8910 6.9733 7.0085 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 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 ( 15989 PWs) bands (ev): -38.2958 -38.2958 -38.2558 -38.2558 -12.9946 -12.9910 -12.1184 -12.1084 -11.7956 -11.7933 -11.6041 -11.5982 -11.3969 -11.3941 -11.3535 -11.3505 -8.7377 -8.7368 -7.7714 -7.7683 -1.0215 -0.7468 -0.5350 -0.5003 -0.3240 -0.2525 0.4175 0.6020 0.7533 0.8576 1.2685 1.4481 2.1046 2.1104 2.4301 2.4396 2.5259 2.5431 2.6717 2.6780 3.0221 3.0290 3.1686 3.1801 3.5083 3.5170 3.5591 3.5914 4.0469 4.0491 4.1656 4.1715 4.3245 4.3290 4.5614 4.5675 5.2061 5.5343 5.5654 5.9399 6.0008 6.2622 6.3872 6.6378 6.7857 6.9322 6.9390 7.0503 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 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 0.2119 ( 15985 PWs) bands (ev): -38.2920 -38.2920 -38.2597 -38.2597 -12.9102 -12.9069 -12.1718 -12.1637 -11.7624 -11.7597 -11.6391 -11.6347 -11.4530 -11.4499 -11.3557 -11.3535 -8.6526 -8.6504 -7.8758 -7.8728 -0.9902 -0.7045 -0.5112 -0.4146 -0.2221 -0.1675 0.2962 0.5612 0.6449 0.7812 1.0908 1.3067 2.2065 2.2266 2.3700 2.3903 2.6376 2.6423 2.7601 2.7661 3.0524 3.0678 3.2510 3.2589 3.4565 3.4682 3.6070 3.6249 4.0989 4.1074 4.1906 4.2016 4.3259 4.3341 4.4291 4.4458 5.2100 5.4149 5.6665 5.9398 6.1076 6.2684 6.4603 6.6183 6.7988 6.8769 6.9491 7.0466 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 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 0.4238 ( 16011 PWs) bands (ev): -38.2820 -38.2820 -38.2697 -38.2697 -12.6802 -12.6783 -12.3847 -12.3819 -11.7020 -11.6980 -11.6240 -11.6214 -11.5200 -11.5163 -11.4271 -11.4245 -8.4262 -8.4237 -8.1327 -8.1299 -0.8470 -0.6511 -0.4386 -0.3466 -0.1703 0.0112 0.0790 0.2535 0.6621 0.8023 0.9803 1.1417 2.2812 2.2963 2.4118 2.4316 2.6209 2.6279 2.9657 2.9831 3.0986 3.1010 3.3398 3.3647 3.4201 3.4319 3.5431 3.5473 4.1340 4.1532 4.2288 4.2479 4.2947 4.2981 4.3648 4.3688 5.3705 5.5028 5.7652 5.9156 6.1071 6.2412 6.5278 6.6781 6.7108 6.8426 6.9613 7.0172 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 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 ( 16002 PWs) bands (ev): -38.2958 -38.2958 -38.2559 -38.2559 -12.6945 -12.6917 -12.4293 -12.4270 -11.8959 -11.8913 -11.4937 -11.4872 -11.4588 -11.4585 -11.3765 -11.3736 -8.4457 -8.4445 -8.0433 -8.0415 -0.9299 -0.7937 -0.5603 -0.4385 -0.3435 -0.2051 0.5148 0.6194 0.7860 1.0847 1.3497 1.4956 2.2897 2.3110 2.5696 2.5843 2.6697 2.6813 2.9205 2.9292 3.1110 3.1199 3.3319 3.3442 3.4651 3.4786 3.5095 3.5138 3.8011 3.8195 3.9055 3.9232 4.1802 4.1855 4.2958 4.3060 5.1848 5.2201 5.4324 5.6725 5.9055 6.0100 6.4342 6.6363 6.6411 6.9111 6.9975 7.0260 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 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 0.2119 ( 15987 PWs) bands (ev): -38.2920 -38.2920 -38.2597 -38.2597 -12.6359 -12.6330 -12.3980 -12.3958 -11.8605 -11.8557 -11.5690 -11.5630 -11.5128 -11.5099 -11.3927 -11.3912 -8.4317 -8.4287 -8.0945 -8.0925 -0.8120 -0.6569 -0.4627 -0.3206 -0.2300 -0.1215 0.4440 0.5426 0.7414 0.9688 1.1480 1.2917 2.2696 2.2773 2.5104 2.5300 2.7495 2.7858 2.8773 2.8862 3.1435 3.1523 3.2622 3.2664 3.4755 3.4873 3.5312 3.5453 3.7646 3.7791 4.0048 4.0159 4.1600 4.1722 4.2885 4.3005 5.2877 5.4021 5.5003 5.7506 5.9575 6.1448 6.4782 6.5594 6.6972 6.9097 6.9899 7.0187 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 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 0.4238 ( 15993 PWs) bands (ev): -38.2820 -38.2820 -38.2697 -38.2697 -12.4932 -12.4912 -12.3807 -12.3798 -11.7856 -11.7811 -11.6609 -11.6587 -11.5928 -11.5889 -11.4871 -11.4853 -8.3580 -8.3559 -8.2227 -8.2217 -0.5461 -0.3907 -0.3308 -0.2233 0.0280 0.1210 0.3863 0.4725 0.5630 0.7630 0.8530 0.9701 2.1938 2.2032 2.3000 2.3220 2.7004 2.7248 2.8742 2.8831 3.2268 3.2336 3.3492 3.3547 3.5213 3.5251 3.6130 3.6175 3.7874 3.7988 3.9262 3.9357 4.1809 4.1954 4.2580 4.2678 5.5607 5.6709 5.7387 5.8972 6.1203 6.2371 6.4223 6.5322 6.7280 6.8854 6.9344 6.9877 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 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 4.9142 ev ! total energy = -269.46266849 Ry Harris-Foulkes estimate = -269.46266849 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -73.87788400 Ry hartree contribution = 65.36255684 Ry xc contribution = -59.82625686 Ry ewald contribution = -201.12108448 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file LiIO3.save init_run : 22.58s CPU 33.12s WALL ( 1 calls) electrons : 178.10s CPU 181.53s WALL ( 1 calls) Called by init_run: wfcinit : 8.62s CPU 8.90s WALL ( 1 calls) potinit : 0.06s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 151.23s CPU 153.81s WALL ( 14 calls) sum_band : 22.25s CPU 22.51s WALL ( 14 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 15 calls) v_h : 0.04s CPU 0.02s WALL ( 15 calls) v_xc : 0.18s CPU 0.20s WALL ( 15 calls) newd : 0.24s CPU 0.23s WALL ( 15 calls) mix_rho : 0.10s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 435 calls) cegterg : 150.49s CPU 152.55s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.56s WALL ( 210 calls) addusdens : 0.12s CPU 0.13s WALL ( 14 calls) Called by *egterg: h_psi : 128.85s CPU 131.00s WALL ( 829 calls) s_psi : 1.86s CPU 1.85s WALL ( 829 calls) g_psi : 0.06s CPU 0.05s WALL ( 604 calls) cdiaghg : 19.19s CPU 19.33s WALL ( 814 calls) cegterg:over : 3.45s CPU 3.45s WALL ( 604 calls) cegterg:upda : 2.39s CPU 2.41s WALL ( 604 calls) cegterg:last : 1.08s CPU 1.09s WALL ( 223 calls) cdiaghg:chol : 0.67s CPU 0.73s WALL ( 814 calls) cdiaghg:inve : 0.19s CPU 0.22s WALL ( 814 calls) cdiaghg:para : 0.95s CPU 0.93s WALL ( 1628 calls) Called by h_psi: h_psi:vloc : 124.32s CPU 126.37s WALL ( 829 calls) h_psi:vnl : 4.46s CPU 4.54s WALL ( 829 calls) add_vuspsi : 1.69s CPU 1.73s WALL ( 829 calls) General routines calbec : 3.68s CPU 3.75s WALL ( 1039 calls) fft : 0.48s CPU 0.47s WALL ( 281 calls) fftw : 141.18s CPU 143.65s WALL ( 191400 calls) Parallel routines fft_scatter : 121.28s CPU 123.38s WALL ( 191681 calls) PWSCF : 3m34.73s CPU 7m 2.57s WALL This run was terminated on: 17:26:15 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=