Program PWSCF v.5.1.1 starts on 27Nov2015 at 5: 9:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 62 62 17 2612 2612 373 Max 63 63 18 2617 2617 378 Sum 3013 3013 823 125499 125499 17991 bravais-lattice index = 14 lattice parameter (alat) = 10.3094 a.u. unit-cell volume = 891.6099 (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)= 10.309400 celldm(2)= 1.000000 celldm(3)= 0.939602 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 0.939602 ) 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 1.064280 ) PseudoPot. # 1 for O read from file: /home/autes/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: /home/autes/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: /home/autes/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 ) ( -0.4698011 ) 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 ) ( -0.4698011 ) 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 ) ( -0.4698011 ) 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 0.2128560), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4257121), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2128560), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4257121), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2128560), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4257121), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2128560), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4257121), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2128560), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4257121), 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: 125499 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 672, 68) NL pseudopotentials 0.74 Mb ( 336, 144) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2615) G-vector shells 0.01 Mb ( 1251) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.79 Mb ( 672, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.30 Mb ( 144, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 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 71.1 secs per-process dynamical memory: 41.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 85.6 secs total energy = -269.12751296 Ry Harris-Foulkes estimate = -270.97618694 Ry estimated scf accuracy < 4.22920657 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-03, avg # of iterations = 2.3 total cpu time spent up to now is 94.9 secs total energy = -269.56859853 Ry Harris-Foulkes estimate = -269.68461079 Ry estimated scf accuracy < 0.26054468 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 3.8 total cpu time spent up to now is 111.4 secs total energy = -269.85065742 Ry Harris-Foulkes estimate = -269.95449595 Ry estimated scf accuracy < 0.28431024 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 119.3 secs total energy = -269.85527082 Ry Harris-Foulkes estimate = -269.87485345 Ry estimated scf accuracy < 0.05955343 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.0 total cpu time spent up to now is 135.8 secs total energy = -269.89182861 Ry Harris-Foulkes estimate = -269.89578395 Ry estimated scf accuracy < 0.02777220 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 143.7 secs total energy = -269.87917066 Ry Harris-Foulkes estimate = -269.89197753 Ry estimated scf accuracy < 0.02079021 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 3.0 total cpu time spent up to now is 160.9 secs total energy = -269.88606153 Ry Harris-Foulkes estimate = -269.88932143 Ry estimated scf accuracy < 0.00806074 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 169.0 secs total energy = -269.88574303 Ry Harris-Foulkes estimate = -269.88650144 Ry estimated scf accuracy < 0.00184855 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 2.3 total cpu time spent up to now is 183.6 secs total energy = -269.88692251 Ry Harris-Foulkes estimate = -269.88688057 Ry estimated scf accuracy < 0.00029520 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-07, avg # of iterations = 3.0 total cpu time spent up to now is 196.2 secs total energy = -269.88680693 Ry Harris-Foulkes estimate = -269.88695780 Ry estimated scf accuracy < 0.00043649 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-07, avg # of iterations = 1.0 total cpu time spent up to now is 204.1 secs total energy = -269.88678965 Ry Harris-Foulkes estimate = -269.88682286 Ry estimated scf accuracy < 0.00013370 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 3.0 total cpu time spent up to now is 218.7 secs total energy = -269.88681440 Ry Harris-Foulkes estimate = -269.88681874 Ry estimated scf accuracy < 0.00001086 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 3.1 total cpu time spent up to now is 228.6 secs total energy = -269.88681557 Ry Harris-Foulkes estimate = -269.88681601 Ry estimated scf accuracy < 0.00000135 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 3.7 total cpu time spent up to now is 244.1 secs total energy = -269.88681679 Ry Harris-Foulkes estimate = -269.88681659 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 4.0 total cpu time spent up to now is 263.6 secs total energy = -269.88681650 Ry Harris-Foulkes estimate = -269.88681701 Ry estimated scf accuracy < 0.00000143 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.3 total cpu time spent up to now is 280.9 secs total energy = -269.88681667 Ry Harris-Foulkes estimate = -269.88681663 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 288.8 secs total energy = -269.88681665 Ry Harris-Foulkes estimate = -269.88681667 Ry estimated scf accuracy < 0.00000018 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 296.7 secs total energy = -269.88681659 Ry Harris-Foulkes estimate = -269.88681665 Ry estimated scf accuracy < 0.00000015 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 311.5 secs total energy = -269.88681659 Ry Harris-Foulkes estimate = -269.88681660 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-11, avg # of iterations = 3.9 total cpu time spent up to now is 330.7 secs total energy = -269.88681660 Ry Harris-Foulkes estimate = -269.88681661 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 3.0 total cpu time spent up to now is 343.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15739 PWs) bands (ev): -38.3483 -38.3483 -38.3054 -38.3054 -15.9653 -15.9653 -15.3837 -15.3837 -12.9570 -12.9570 -12.8901 -12.8901 -12.8870 -12.8870 -12.8122 -12.8122 -6.8866 -6.8866 -5.6843 -5.6843 -1.1355 -1.1355 -0.9938 -0.9938 -0.7498 -0.7498 -0.5385 -0.5385 -0.4785 -0.4785 -0.4320 -0.4320 2.0497 2.0497 2.0612 2.0612 2.4069 2.4069 2.4188 2.4188 2.6808 2.6808 3.0784 3.0784 3.2927 3.2927 3.3121 3.3121 3.6518 3.6518 3.6671 3.6671 4.0059 4.0059 4.1454 4.1454 8.6481 8.6481 8.9340 8.9340 9.1059 9.1059 9.7579 9.7579 10.1066 10.1066 10.4872 10.4872 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 0.2129 ( 15685 PWs) bands (ev): -38.3442 -38.3442 -38.3095 -38.3095 -15.9134 -15.9134 -15.4433 -15.4433 -12.9853 -12.9296 -12.9153 -12.9122 -12.8545 -12.8532 -12.8470 -12.7829 -6.7779 -6.7778 -5.8048 -5.8045 -1.5169 -1.3600 -1.1664 -0.9481 -0.8546 -0.8384 -0.5960 -0.5790 -0.4288 -0.3429 -0.2696 -0.1294 1.9503 1.9566 2.2224 2.2392 2.3622 2.3662 2.6280 2.6402 2.7520 2.7534 3.1842 3.1875 3.2747 3.2971 3.4026 3.4176 3.6671 3.6834 3.6850 3.6974 3.9565 3.9570 4.1426 4.1473 8.0874 8.5308 8.8544 9.0586 9.1424 9.3049 9.4632 9.6309 10.0064 10.2104 10.2429 10.3556 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 0.4257 ( 15770 PWs) bands (ev): -38.3335 -38.3335 -38.3202 -38.3202 -15.7743 -15.7742 -15.5950 -15.5949 -12.9884 -12.9673 -12.9151 -12.8916 -12.8690 -12.8467 -12.8034 -12.7787 -6.4873 -6.4871 -6.1153 -6.1151 -1.7286 -1.6652 -1.3794 -1.2971 -0.8312 -0.8147 -0.6641 -0.6526 -0.2828 -0.2139 -0.1205 -0.0414 2.0731 2.0880 2.1608 2.1850 2.6320 2.6364 2.7197 2.7296 2.9622 2.9639 3.1995 3.1999 3.3967 3.4180 3.5751 3.5862 3.6020 3.6189 3.6974 3.7076 3.9757 3.9817 4.0971 4.1046 7.8646 8.2460 8.3115 8.7116 9.2982 9.4051 9.4418 9.7850 9.9167 9.9381 9.9883 10.2506 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 ( 15741 PWs) bands (ev): -38.3483 -38.3483 -38.3054 -38.3054 -15.9053 -15.9016 -15.4111 -15.4080 -13.0466 -13.0432 -12.9982 -12.9971 -12.8267 -12.8251 -12.7855 -12.7839 -6.7254 -6.7150 -5.6974 -5.6936 -1.3236 -1.2169 -1.0996 -1.0093 -0.8534 -0.7183 -0.6437 -0.6099 -0.3616 -0.3052 -0.1469 -0.1300 1.9287 1.9310 1.9601 1.9632 2.5013 2.5061 2.6467 2.6712 2.8437 2.8697 2.8883 2.8933 3.0841 3.0915 3.2520 3.2564 3.3337 3.3418 3.6450 3.6471 4.1164 4.1327 4.1535 4.1701 8.4508 8.5755 8.8306 8.9130 9.2958 9.4136 9.7380 9.8706 10.0242 10.0324 10.5706 10.7298 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 0.2129 ( 15730 PWs) bands (ev): -38.3442 -38.3442 -38.3095 -38.3095 -15.8594 -15.8561 -15.4591 -15.4570 -13.0477 -13.0340 -12.9730 -12.9606 -12.8659 -12.8532 -12.7930 -12.7810 -6.6344 -6.6258 -5.8050 -5.8006 -1.5390 -1.4109 -1.1217 -0.9918 -0.8591 -0.7739 -0.5798 -0.5199 -0.3609 -0.2873 -0.1581 -0.0850 1.9003 1.9104 2.1342 2.1444 2.4138 2.4252 2.6438 2.6544 2.8830 2.9018 2.9976 3.0047 3.0940 3.1050 3.3119 3.3139 3.4646 3.4691 3.6672 3.6694 4.0924 4.0997 4.1304 4.1363 8.0590 8.3723 9.0392 9.1408 9.3361 9.4847 9.5457 9.6713 9.9891 10.1862 10.3943 10.4953 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 0.4257 ( 15751 PWs) bands (ev): -38.3335 -38.3335 -38.3202 -38.3202 -15.7376 -15.7356 -15.5838 -15.5837 -13.0217 -13.0086 -12.9432 -12.9222 -12.8949 -12.8925 -12.8181 -12.8099 -6.3908 -6.3851 -6.0756 -6.0704 -1.6602 -1.5896 -1.2974 -1.2183 -0.8021 -0.7787 -0.5684 -0.5456 -0.2810 -0.2467 -0.0850 -0.0479 2.0396 2.0422 2.2167 2.2222 2.3907 2.3990 2.5648 2.5731 2.9930 2.9998 3.0896 3.1020 3.2568 3.2698 3.4887 3.4924 3.5499 3.5589 3.6424 3.6478 4.0105 4.0178 4.0745 4.0860 8.0160 8.2807 8.5826 8.8593 9.4101 9.5065 9.7694 9.9079 9.9860 10.0508 10.1375 10.2072 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 ( 15747 PWs) bands (ev): -38.3482 -38.3482 -38.3054 -38.3054 -15.7647 -15.7602 -15.4957 -15.4915 -13.1616 -13.1611 -13.0612 -13.0610 -12.8581 -12.8574 -12.7428 -12.7420 -6.3717 -6.3603 -5.8105 -5.8035 -1.3693 -1.3121 -1.1807 -1.1571 -0.9067 -0.8335 -0.6857 -0.6409 -0.1476 -0.0543 0.1640 0.2475 1.8246 1.8310 1.9616 1.9691 2.3021 2.3090 2.4169 2.4250 2.5696 2.5851 3.0534 3.0607 3.1499 3.1609 3.2143 3.2230 3.5211 3.5304 3.7104 3.7189 3.9556 3.9814 4.0971 4.1215 8.2322 8.2849 8.6329 8.7037 9.4539 9.5680 9.8073 9.8700 10.3142 10.5241 10.6782 10.8964 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 0.2129 ( 15746 PWs) bands (ev): -38.3442 -38.3442 -38.3095 -38.3095 -15.7357 -15.7319 -15.5171 -15.5139 -13.1463 -13.1387 -13.0384 -13.0299 -12.8936 -12.8867 -12.7722 -12.7672 -6.3288 -6.3195 -5.8745 -5.8681 -1.4648 -1.2916 -1.1688 -1.0748 -0.9328 -0.7688 -0.6196 -0.5621 -0.2298 -0.1109 0.0331 0.1389 1.8882 1.8930 1.9971 2.0065 2.3012 2.3090 2.5442 2.5514 2.5835 2.5908 2.9896 2.9983 3.1202 3.1268 3.2877 3.2958 3.5435 3.5518 3.6715 3.6823 3.9310 3.9557 4.0478 4.0718 8.2131 8.4125 8.8084 8.9346 9.3856 9.6027 9.7128 9.8114 10.3183 10.5067 10.5941 10.7723 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 0.4257 ( 15724 PWs) bands (ev): -38.3335 -38.3335 -38.3202 -38.3202 -15.6621 -15.6601 -15.5776 -15.5769 -13.0929 -13.0785 -13.0221 -12.9923 -12.9380 -12.9109 -12.8474 -12.8362 -6.2050 -6.2003 -6.0314 -6.0272 -1.4592 -1.3576 -1.1638 -1.0935 -0.8095 -0.6663 -0.4951 -0.4142 -0.3170 -0.2452 -0.1876 -0.0821 1.9565 1.9645 2.0614 2.0702 2.3143 2.3226 2.5446 2.5542 2.7850 2.8001 2.9166 2.9319 3.1568 3.1615 3.4026 3.4053 3.5092 3.5208 3.5806 3.5846 3.9085 3.9213 3.9539 3.9619 8.4506 8.6424 8.9249 9.0835 9.3677 9.5102 9.7612 9.8250 10.3461 10.4049 10.4542 10.5186 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 ( 15753 PWs) bands (ev): -38.3482 -38.3482 -38.3054 -38.3054 -15.8001 -15.7946 -15.4717 -15.4667 -13.1791 -13.1734 -13.0125 -13.0005 -12.8165 -12.8101 -12.7969 -12.7931 -6.4576 -6.4433 -5.7700 -5.7624 -1.4300 -1.3624 -1.1848 -1.0344 -0.7991 -0.7605 -0.6571 -0.5904 -0.3607 -0.1733 0.1210 0.1928 1.8364 1.8423 1.9084 1.9101 2.3788 2.3843 2.5504 2.5569 2.7436 2.7585 2.9073 2.9179 3.1153 3.1292 3.3400 3.3554 3.3921 3.4031 3.5945 3.6002 4.0071 4.0240 4.1423 4.1724 8.1726 8.2547 8.7034 8.8627 9.3528 9.5292 9.8799 9.9868 10.1812 10.3429 10.7056 10.8966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2129 ( 15741 PWs) bands (ev): -38.3442 -38.3442 -38.3095 -38.3095 -15.7664 -15.7617 -15.4997 -15.4960 -13.1501 -13.1444 -13.0003 -12.9910 -12.8524 -12.8509 -12.8101 -12.8053 -6.4013 -6.3896 -5.8463 -5.8391 -1.5160 -1.3969 -1.1024 -1.0423 -0.8536 -0.7540 -0.5852 -0.4875 -0.3760 -0.2135 0.0057 0.1034 1.9197 1.9253 1.9784 1.9834 2.3120 2.3176 2.6218 2.6321 2.7823 2.7951 2.8947 2.9014 3.1539 3.1683 3.2363 3.2414 3.5127 3.5159 3.6070 3.6114 3.9599 3.9700 4.1209 4.1378 8.0914 8.2847 8.9534 9.1636 9.3004 9.4926 9.7667 9.8778 10.2062 10.3170 10.6035 10.7328 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 0.4257 ( 15726 PWs) bands (ev): -38.3335 -38.3335 -38.3202 -38.3202 -15.6795 -15.6770 -15.5765 -15.5758 -13.0792 -13.0718 -12.9914 -12.9784 -12.9165 -12.9030 -12.8542 -12.8465 -6.2451 -6.2385 -6.0339 -6.0283 -1.5291 -1.4446 -1.1697 -1.0999 -0.7810 -0.7426 -0.4698 -0.3950 -0.3263 -0.2710 -0.1756 -0.0740 2.0346 2.0425 2.1634 2.1777 2.2220 2.2364 2.4822 2.4918 2.9021 2.9118 2.9795 2.9879 3.2389 3.2494 3.3408 3.3497 3.5064 3.5094 3.5385 3.5431 3.9030 3.9117 4.0165 4.0242 8.3245 8.5139 8.9458 9.1338 9.3567 9.4636 9.7805 9.8716 10.2537 10.2764 10.4062 10.4476 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 ( 15744 PWs) bands (ev): -38.3482 -38.3482 -38.3054 -38.3054 -15.6835 -15.6802 -15.5580 -15.5548 -13.2544 -13.2502 -12.9861 -12.9695 -12.8599 -12.8567 -12.7892 -12.7842 -6.1825 -6.1746 -5.9205 -5.9146 -1.4855 -1.4407 -1.2183 -0.9071 -0.8697 -0.7190 -0.6899 -0.6392 -0.2695 0.0153 0.1345 0.2340 1.7598 1.7612 1.9651 1.9722 2.2141 2.2227 2.4449 2.4482 2.6968 2.7205 2.9793 2.9971 3.0812 3.0915 3.3718 3.3784 3.5662 3.5720 3.6250 3.6305 3.9693 3.9977 4.0472 4.0592 7.9776 8.0116 8.6937 8.8874 9.2833 9.3014 9.9364 9.9890 10.5658 10.7533 10.8334 10.8869 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 0.2129 ( 15749 PWs) bands (ev): -38.3441 -38.3441 -38.3095 -38.3095 -15.6666 -15.6638 -15.5644 -15.5619 -13.2179 -13.2137 -12.9820 -12.9677 -12.8896 -12.8845 -12.8204 -12.8110 -6.1731 -6.1665 -5.9505 -5.9456 -1.4521 -1.3824 -1.1544 -0.9596 -0.8781 -0.7030 -0.6455 -0.6215 -0.3191 -0.0656 0.0649 0.1516 1.7909 1.7930 2.1073 2.1166 2.2903 2.2946 2.3838 2.3967 2.7198 2.7345 2.9473 2.9604 3.1053 3.1134 3.3840 3.3919 3.5148 3.5169 3.6027 3.6074 3.8021 3.8079 4.0949 4.1071 8.1702 8.2631 8.8406 9.0190 9.3512 9.4172 9.8037 9.8848 10.4895 10.6268 10.7854 10.8116 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 0.4257 ( 15733 PWs) bands (ev): -38.3335 -38.3335 -38.3202 -38.3202 -15.6264 -15.6252 -15.5869 -15.5861 -13.1245 -13.1196 -13.0023 -12.9900 -12.9466 -12.9264 -12.8746 -12.8623 -6.1238 -6.1208 -6.0327 -6.0305 -1.3554 -1.2935 -1.0524 -0.9831 -0.9213 -0.7179 -0.6202 -0.5789 -0.2991 -0.1468 -0.1141 -0.0298 1.8872 1.8929 2.0598 2.0671 2.4141 2.4312 2.6368 2.6455 2.7207 2.7253 2.8732 2.8870 3.1610 3.1690 3.3075 3.3134 3.3944 3.3996 3.4961 3.4995 3.8115 3.8132 3.9888 3.9957 8.6407 8.7555 9.1289 9.1934 9.3779 9.5054 9.6438 9.7095 10.4204 10.4796 10.5732 10.6067 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 4.7614 ev ! total energy = -269.88681660 Ry Harris-Foulkes estimate = -269.88681661 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.28888020 Ry hartree contribution = 76.88841178 Ry xc contribution = -61.43643627 Ry ewald contribution = -188.04991191 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file LiIO3.save init_run : 6.48s CPU 31.07s WALL ( 1 calls) electrons : 267.19s CPU 273.24s WALL ( 1 calls) Called by init_run: wfcinit : 3.76s CPU 7.87s WALL ( 1 calls) potinit : 0.77s CPU 2.62s WALL ( 1 calls) Called by electrons: c_bands : 232.37s CPU 235.36s WALL ( 21 calls) sum_band : 31.01s CPU 31.79s WALL ( 21 calls) v_of_rho : 0.82s CPU 1.61s WALL ( 22 calls) v_h : 0.11s CPU 0.17s WALL ( 22 calls) v_xc : 0.70s CPU 1.05s WALL ( 22 calls) newd : 2.40s CPU 2.90s WALL ( 22 calls) mix_rho : 0.68s CPU 1.91s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.66s WALL ( 645 calls) cegterg : 225.73s CPU 228.59s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.74s WALL ( 315 calls) addusdens : 0.98s CPU 1.03s WALL ( 21 calls) Called by *egterg: h_psi : 143.04s CPU 145.18s WALL ( 1130 calls) s_psi : 8.96s CPU 9.02s WALL ( 1130 calls) g_psi : 0.42s CPU 0.43s WALL ( 800 calls) cdiaghg : 34.43s CPU 35.39s WALL ( 1115 calls) cegterg:over : 17.43s CPU 17.21s WALL ( 800 calls) cegterg:upda : 7.25s CPU 7.56s WALL ( 800 calls) cegterg:last : 3.49s CPU 3.57s WALL ( 315 calls) Called by h_psi: h_psi:vloc : 120.54s CPU 121.50s WALL ( 1130 calls) h_psi:vnl : 21.99s CPU 23.05s WALL ( 1130 calls) add_vuspsi : 8.40s CPU 8.86s WALL ( 1130 calls) General routines calbec : 18.35s CPU 18.55s WALL ( 1445 calls) fft : 1.11s CPU 3.13s WALL ( 414 calls) fftw : 132.21s CPU 132.98s WALL ( 273728 calls) Parallel routines fft_scatter : 58.78s CPU 59.27s WALL ( 274142 calls) PWSCF : 4m42.80s CPU 5m59.64s WALL This run was terminated on: 5:15:35 27Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=