Program PWSCF v.5.1.1 starts on 1Dec2015 at 1:31:13 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 63 63 17 2659 2659 379 Max 64 64 18 2664 2664 384 Sum 3049 3049 847 127719 127719 18279 bravais-lattice index = 14 lattice parameter (alat) = 10.3585 a.u. unit-cell volume = 908.0131 (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)= 10.358533 celldm(2)= 1.000000 celldm(3)= 0.943337 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 0.943337 ) 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 1.060067 ) 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 ) ( -0.4716683 ) 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 ) ( -0.4716683 ) 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 ) ( -0.4716683 ) 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 0.2120134), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4240268), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2120134), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4240268), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2120134), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4240268), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2120134), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4240268), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2120134), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4240268), 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: 127719 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 688, 68) NL pseudopotentials 0.76 Mb ( 344, 144) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2661) G-vector shells 0.01 Mb ( 1268) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 688, 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 41.1 secs per-process dynamical memory: 42.3 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 54.9 secs total energy = -269.15071335 Ry Harris-Foulkes estimate = -270.92199263 Ry estimated scf accuracy < 4.06861605 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.27E-03, avg # of iterations = 2.2 total cpu time spent up to now is 64.1 secs total energy = -269.49823662 Ry Harris-Foulkes estimate = -269.64653151 Ry estimated scf accuracy < 0.31490718 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 3.7 total cpu time spent up to now is 80.4 secs total energy = -269.82748784 Ry Harris-Foulkes estimate = -269.94171568 Ry estimated scf accuracy < 0.34124001 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 88.2 secs total energy = -269.81954361 Ry Harris-Foulkes estimate = -269.84961325 Ry estimated scf accuracy < 0.08886206 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 3.0 total cpu time spent up to now is 101.3 secs total energy = -269.86517211 Ry Harris-Foulkes estimate = -269.86653637 Ry estimated scf accuracy < 0.02375811 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 109.2 secs total energy = -269.85538168 Ry Harris-Foulkes estimate = -269.86575608 Ry estimated scf accuracy < 0.02467225 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 1.8 total cpu time spent up to now is 117.5 secs total energy = -269.85646735 Ry Harris-Foulkes estimate = -269.85745797 Ry estimated scf accuracy < 0.00270038 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-06, avg # of iterations = 3.0 total cpu time spent up to now is 130.7 secs total energy = -269.85840728 Ry Harris-Foulkes estimate = -269.85850701 Ry estimated scf accuracy < 0.00037349 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.67E-07, avg # of iterations = 2.4 total cpu time spent up to now is 139.4 secs total energy = -269.85829843 Ry Harris-Foulkes estimate = -269.85842157 Ry estimated scf accuracy < 0.00017916 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 3.0 total cpu time spent up to now is 153.1 secs total energy = -269.85835794 Ry Harris-Foulkes estimate = -269.85845927 Ry estimated scf accuracy < 0.00020526 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 1.1 total cpu time spent up to now is 161.0 secs total energy = -269.85836432 Ry Harris-Foulkes estimate = -269.85837558 Ry estimated scf accuracy < 0.00002423 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 4.0 total cpu time spent up to now is 174.9 secs total energy = -269.85840377 Ry Harris-Foulkes estimate = -269.85840225 Ry estimated scf accuracy < 0.00002298 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 182.8 secs total energy = -269.85839649 Ry Harris-Foulkes estimate = -269.85840385 Ry estimated scf accuracy < 0.00002558 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 190.7 secs total energy = -269.85839434 Ry Harris-Foulkes estimate = -269.85839721 Ry estimated scf accuracy < 0.00000991 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 3.4 total cpu time spent up to now is 202.7 secs total energy = -269.85839622 Ry Harris-Foulkes estimate = -269.85839634 Ry estimated scf accuracy < 0.00000031 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-10, avg # of iterations = 3.1 total cpu time spent up to now is 211.9 secs total energy = -269.85839619 Ry Harris-Foulkes estimate = -269.85839624 Ry estimated scf accuracy < 0.00000008 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 3.3 total cpu time spent up to now is 225.3 secs total energy = -269.85839630 Ry Harris-Foulkes estimate = -269.85839628 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.4 total cpu time spent up to now is 233.4 secs total energy = -269.85839627 Ry Harris-Foulkes estimate = -269.85839630 Ry estimated scf accuracy < 0.00000010 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 241.3 secs total energy = -269.85839626 Ry Harris-Foulkes estimate = -269.85839627 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.21E-11, avg # of iterations = 1.2 total cpu time spent up to now is 249.3 secs total energy = -269.85839626 Ry Harris-Foulkes estimate = -269.85839626 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-11, avg # of iterations = 4.8 total cpu time spent up to now is 262.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15955 PWs) bands (ev): -38.7087 -38.7087 -38.6705 -38.6705 -16.4005 -16.4005 -15.8876 -15.8876 -13.2690 -13.2690 -13.2224 -13.2224 -13.1946 -13.1946 -13.1405 -13.1405 -6.8651 -6.8651 -5.6763 -5.6763 -1.2947 -1.2947 -1.2391 -1.2391 -0.9049 -0.9049 -0.7293 -0.7293 -0.7054 -0.7054 -0.6959 -0.6959 1.8294 1.8294 1.8406 1.8406 2.1530 2.1530 2.1629 2.1629 2.5549 2.5549 2.8486 2.8486 3.0398 3.0398 3.0582 3.0582 3.3756 3.3756 3.3906 3.3906 3.7790 3.7790 3.9672 3.9672 8.6578 8.6578 9.0910 9.0910 9.1025 9.1025 9.7591 9.7591 10.0866 10.0866 10.6964 10.6964 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 0.2120 ( 16033 PWs) bands (ev): -38.7050 -38.7050 -38.6742 -38.6742 -16.3543 -16.3542 -15.9396 -15.9396 -13.2968 -13.2596 -13.2297 -13.2195 -13.1914 -13.1763 -13.1568 -13.1123 -6.7609 -6.7608 -5.7996 -5.7993 -1.6561 -1.5587 -1.3042 -1.1397 -1.0964 -1.0431 -0.8368 -0.7926 -0.6173 -0.5212 -0.5170 -0.3688 1.7314 1.7376 1.9814 1.9959 2.1156 2.1197 2.3542 2.3647 2.6175 2.6190 2.9578 2.9607 3.0231 3.0438 3.1438 3.1583 3.3790 3.3952 3.4071 3.4191 3.7400 3.7405 3.9617 3.9663 8.1002 8.5215 8.9052 9.1827 9.2365 9.4033 9.4194 9.6400 10.0460 10.3788 10.3811 10.4052 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 0.4240 ( 16076 PWs) bands (ev): -38.6955 -38.6955 -38.6838 -38.6838 -16.2306 -16.2306 -16.0724 -16.0724 -13.3040 -13.2899 -13.2237 -13.2073 -13.1948 -13.1800 -13.1214 -13.1042 -6.4794 -6.4793 -6.1125 -6.1123 -1.8677 -1.8251 -1.5174 -1.4548 -1.0634 -1.0228 -0.8942 -0.8605 -0.4836 -0.4379 -0.3179 -0.2621 1.8343 1.8477 1.9161 1.9377 2.3603 2.3642 2.4392 2.4482 2.8016 2.8036 3.0004 3.0005 3.1322 3.1519 3.3035 3.3124 3.3144 3.3290 3.4151 3.4251 3.7736 3.7792 3.9070 3.9142 7.8819 8.2433 8.3066 8.6822 9.4683 9.5069 9.6068 9.9426 10.0101 10.0299 10.0370 10.2996 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 ( 16015 PWs) bands (ev): -38.7087 -38.7087 -38.6705 -38.6705 -16.3487 -16.3453 -15.9149 -15.9120 -13.3458 -13.3428 -13.3088 -13.3076 -13.1469 -13.1455 -13.1147 -13.1133 -6.7135 -6.7025 -5.6988 -5.6944 -1.4816 -1.4337 -1.2653 -1.2078 -1.0295 -0.9355 -0.8619 -0.8258 -0.5866 -0.5369 -0.3973 -0.3598 1.7090 1.7099 1.7478 1.7505 2.2386 2.2426 2.3687 2.3879 2.6601 2.6701 2.7176 2.7394 2.8486 2.8578 3.0063 3.0111 3.1121 3.1188 3.3726 3.3754 3.9122 3.9249 3.9311 3.9405 8.4541 8.5782 8.8257 8.8933 9.4267 9.5439 9.7681 9.9082 10.0046 10.0251 10.8154 10.9701 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 0.2120 ( 16018 PWs) bands (ev): -38.7050 -38.7050 -38.6742 -38.6742 -16.3081 -16.3051 -15.9567 -15.9546 -13.3490 -13.3371 -13.2853 -13.2742 -13.1818 -13.1713 -13.1191 -13.1090 -6.6259 -6.6168 -5.8078 -5.8028 -1.6899 -1.5918 -1.2862 -1.1946 -1.0575 -0.9925 -0.7747 -0.7646 -0.5852 -0.5230 -0.3819 -0.3106 1.6799 1.6905 1.9122 1.9226 2.1545 2.1639 2.3783 2.3878 2.7153 2.7287 2.7984 2.8007 2.8697 2.8782 3.0695 3.0712 3.2165 3.2200 3.3887 3.3914 3.8661 3.8767 3.9191 3.9313 8.0677 8.3630 9.0585 9.1685 9.3680 9.5052 9.6169 9.7975 10.0357 10.2205 10.5846 10.6910 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 0.4240 ( 16038 PWs) bands (ev): -38.6955 -38.6955 -38.6837 -38.6837 -16.2006 -16.1988 -16.0657 -16.0655 -13.3295 -13.3194 -13.2528 -13.2353 -13.2130 -13.2100 -13.1373 -13.1313 -6.3891 -6.3834 -6.0785 -6.0732 -1.8129 -1.7562 -1.4509 -1.3858 -1.0272 -0.9918 -0.7835 -0.7678 -0.4986 -0.4703 -0.3081 -0.2722 1.8064 1.8099 1.9758 1.9808 2.1516 2.1604 2.3125 2.3210 2.8031 2.8093 2.8720 2.8809 3.0433 3.0529 3.2368 3.2396 3.2937 3.3028 3.3616 3.3665 3.7930 3.8004 3.8563 3.8699 8.0252 8.2762 8.5718 8.8326 9.4851 9.6130 9.8878 9.9929 10.0728 10.1887 10.2904 10.3041 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 ( 16043 PWs) bands (ev): -38.7087 -38.7087 -38.6705 -38.6705 -16.2278 -16.2237 -15.9925 -15.9887 -13.4441 -13.4437 -13.3658 -13.3656 -13.1655 -13.1650 -13.0754 -13.0749 -6.3751 -6.3630 -5.8256 -5.8177 -1.5402 -1.5093 -1.3514 -1.3368 -1.0990 -1.0353 -0.9083 -0.8460 -0.3869 -0.3118 -0.0944 -0.0234 1.6274 1.6339 1.7725 1.7799 2.0813 2.0859 2.1448 2.1509 2.3347 2.3460 2.8616 2.8636 2.9139 2.9256 2.9708 2.9811 3.2990 3.3066 3.4569 3.4651 3.7632 3.7965 3.8724 3.9010 8.2247 8.2795 8.6186 8.6779 9.5030 9.5881 9.8160 9.8622 10.5109 10.6880 10.9356 11.1329 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 0.2120 ( 16037 PWs) bands (ev): -38.7050 -38.7050 -38.6742 -38.6742 -16.2026 -16.1992 -16.0116 -16.0087 -13.4303 -13.4224 -13.3459 -13.3374 -13.1972 -13.1902 -13.1021 -13.0966 -6.3335 -6.3236 -5.8890 -5.8818 -1.6394 -1.4753 -1.3530 -1.2600 -1.1363 -0.9691 -0.8464 -0.7742 -0.4636 -0.3520 -0.2128 -0.1185 1.6955 1.6993 1.7969 1.8051 2.0572 2.0631 2.2776 2.2813 2.3624 2.3681 2.7747 2.7832 2.9043 2.9102 3.0634 3.0726 3.3120 3.3203 3.4253 3.4349 3.7230 3.7539 3.8314 3.8573 8.2076 8.3952 8.7979 8.9134 9.4114 9.6207 9.7251 9.8262 10.5261 10.6764 10.8312 10.9909 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 0.4240 ( 16031 PWs) bands (ev): -38.6955 -38.6955 -38.6837 -38.6837 -16.1387 -16.1370 -16.0650 -16.0643 -13.3827 -13.3677 -13.3245 -13.2946 -13.2454 -13.2176 -13.1688 -13.1565 -6.2129 -6.2080 -6.0432 -6.0388 -1.6387 -1.5419 -1.3465 -1.2787 -1.0323 -0.8901 -0.7302 -0.6543 -0.5316 -0.4583 -0.4033 -0.3126 1.7571 1.7645 1.8461 1.8541 2.0820 2.0898 2.2801 2.2867 2.5828 2.5954 2.6915 2.7010 2.9498 2.9537 3.1659 3.1690 3.2898 3.2964 3.3443 3.3474 3.6852 3.7012 3.7379 3.7461 8.4432 8.6291 8.9075 9.0623 9.3973 9.5120 9.7734 9.8286 10.5620 10.6126 10.6649 10.7230 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 ( 16013 PWs) bands (ev): -38.7086 -38.7086 -38.6705 -38.6705 -16.2580 -16.2530 -15.9713 -15.9668 -13.4610 -13.4556 -13.3206 -13.3084 -13.1407 -13.1352 -13.1153 -13.1119 -6.4585 -6.4434 -5.7823 -5.7737 -1.5934 -1.5492 -1.3796 -1.2152 -1.0202 -0.9537 -0.8468 -0.7936 -0.6044 -0.4223 -0.1388 -0.0714 1.6265 1.6312 1.7223 1.7227 2.1469 2.1519 2.2704 2.2767 2.5422 2.5513 2.6585 2.6668 2.9112 2.9220 3.1195 3.1407 3.1643 3.1712 3.3319 3.3383 3.8168 3.8381 3.9160 3.9457 8.1692 8.2542 8.7037 8.8463 9.3966 9.5242 9.9122 9.9768 10.3420 10.4799 10.9720 11.1513 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 0.2120 ( 16007 PWs) bands (ev): -38.7050 -38.7050 -38.6742 -38.6742 -16.2286 -16.2244 -15.9960 -15.9926 -13.4349 -13.4296 -13.3089 -13.2995 -13.1687 -13.1672 -13.1310 -13.1267 -6.4039 -6.3915 -5.8584 -5.8504 -1.6808 -1.5749 -1.2963 -1.2322 -1.0514 -0.9641 -0.7970 -0.7090 -0.6041 -0.4518 -0.2392 -0.1454 1.7018 1.7104 1.7848 1.7891 2.0773 2.0843 2.3441 2.3543 2.5478 2.5601 2.6877 2.6927 2.9422 2.9511 3.0347 3.0462 3.2749 3.2791 3.3398 3.3457 3.7594 3.7710 3.8999 3.9158 8.0926 8.2751 8.9696 9.1517 9.3009 9.4812 9.7957 9.9082 10.3810 10.4750 10.8322 10.9590 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 0.4240 ( 16035 PWs) bands (ev): -38.6955 -38.6955 -38.6837 -38.6837 -16.1529 -16.1507 -16.0632 -16.0625 -13.3728 -13.3660 -13.2945 -13.2821 -13.2294 -13.2165 -13.1707 -13.1634 -6.2515 -6.2448 -6.0442 -6.0384 -1.6994 -1.6222 -1.3406 -1.2804 -1.0070 -0.9742 -0.6997 -0.6286 -0.5503 -0.4920 -0.3864 -0.2975 1.8130 1.8214 1.9423 1.9505 2.0025 2.0071 2.2433 2.2507 2.6695 2.6775 2.7597 2.7682 3.0325 3.0391 3.1322 3.1373 3.2443 3.2470 3.3090 3.3124 3.6889 3.6993 3.7941 3.8023 8.3181 8.5006 8.9226 9.1048 9.3893 9.4877 9.8047 9.8883 10.4508 10.4690 10.6070 10.6452 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 ( 16044 PWs) bands (ev): -38.7086 -38.7086 -38.6705 -38.6705 -16.1578 -16.1547 -16.0479 -16.0449 -13.5251 -13.5211 -13.3016 -13.2852 -13.1706 -13.1678 -13.1087 -13.1050 -6.1924 -6.1840 -5.9371 -5.9307 -1.6567 -1.6144 -1.4225 -1.1068 -1.0636 -0.9235 -0.8845 -0.8347 -0.5232 -0.2357 -0.1275 -0.0341 1.6062 1.6077 1.7588 1.7664 1.9664 1.9730 2.1783 2.1826 2.4723 2.4903 2.7572 2.7725 2.8186 2.8284 3.1723 3.1795 3.3328 3.3349 3.3710 3.3748 3.7758 3.8086 3.8386 3.8530 7.9767 8.0100 8.7032 8.8750 9.2916 9.3161 9.9344 9.9749 10.8299 10.9815 11.0555 11.1116 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 0.2120 ( 16013 PWs) bands (ev): -38.7050 -38.7050 -38.6742 -38.6742 -16.1434 -16.1409 -16.0541 -16.0518 -13.4917 -13.4878 -13.2973 -13.2832 -13.1933 -13.1889 -13.1401 -13.1317 -6.1829 -6.1759 -5.9673 -5.9619 -1.6271 -1.5612 -1.3616 -1.1546 -1.0747 -0.9273 -0.8413 -0.8213 -0.5617 -0.3066 -0.1873 -0.1007 1.6247 1.6275 1.8895 1.8992 2.0369 2.0422 2.1313 2.1449 2.4928 2.5049 2.7181 2.7299 2.8662 2.8745 3.1679 3.1743 3.2908 3.2932 3.3634 3.3677 3.6162 3.6201 3.8813 3.8928 8.1623 8.2522 8.8473 9.0013 9.3513 9.4254 9.8039 9.8752 10.7419 10.8434 11.0193 11.0342 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 0.4240 ( 16027 PWs) bands (ev): -38.6955 -38.6955 -38.6837 -38.6837 -16.1090 -16.1079 -16.0746 -16.0738 -13.4076 -13.4029 -13.3017 -13.2895 -13.2546 -13.2356 -13.1902 -13.1788 -6.1352 -6.1321 -6.0476 -6.0453 -1.5386 -1.4801 -1.2554 -1.1832 -1.1266 -0.9308 -0.8522 -0.7981 -0.5254 -0.3790 -0.3401 -0.2567 1.6954 1.7014 1.8395 1.8468 2.1772 2.1901 2.3387 2.3458 2.5282 2.5332 2.6509 2.6611 2.9490 2.9562 3.0843 3.0884 3.1962 3.2000 3.2802 3.2829 3.6022 3.6044 3.7667 3.7736 8.6271 8.7425 9.1180 9.1743 9.3737 9.4880 9.6292 9.6933 10.6595 10.7111 10.8026 10.8393 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 4.9392 ev ! total energy = -269.85839626 Ry Harris-Foulkes estimate = -269.85839626 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -101.41240609 Ry hartree contribution = 78.51582571 Ry xc contribution = -61.54835349 Ry ewald contribution = -185.41346239 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file LiIO3.save init_run : 5.85s CPU 19.76s WALL ( 1 calls) electrons : 216.24s CPU 221.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.84s CPU 5.50s WALL ( 1 calls) potinit : 0.28s CPU 2.27s WALL ( 1 calls) Called by electrons: c_bands : 184.63s CPU 187.31s WALL ( 21 calls) sum_band : 28.15s CPU 28.96s WALL ( 21 calls) v_of_rho : 0.42s CPU 1.44s WALL ( 22 calls) v_h : 0.03s CPU 0.04s WALL ( 22 calls) v_xc : 0.39s CPU 0.99s WALL ( 22 calls) newd : 2.21s CPU 2.53s WALL ( 22 calls) mix_rho : 0.75s CPU 1.88s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.52s CPU 1.01s WALL ( 645 calls) cegterg : 178.68s CPU 181.23s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.66s WALL ( 315 calls) addusdens : 0.88s CPU 0.88s WALL ( 21 calls) Called by *egterg: h_psi : 115.28s CPU 116.66s WALL ( 1071 calls) s_psi : 7.49s CPU 7.52s WALL ( 1071 calls) g_psi : 0.34s CPU 0.32s WALL ( 741 calls) cdiaghg : 25.10s CPU 25.00s WALL ( 1056 calls) cegterg:over : 13.64s CPU 13.48s WALL ( 741 calls) cegterg:upda : 5.40s CPU 5.64s WALL ( 741 calls) cegterg:last : 2.84s CPU 2.93s WALL ( 315 calls) Called by h_psi: h_psi:vloc : 96.38s CPU 96.94s WALL ( 1071 calls) h_psi:vnl : 18.43s CPU 19.17s WALL ( 1071 calls) add_vuspsi : 6.95s CPU 7.24s WALL ( 1071 calls) General routines calbec : 15.96s CPU 16.32s WALL ( 1386 calls) fft : 0.57s CPU 2.61s WALL ( 414 calls) fftw : 107.96s CPU 108.53s WALL ( 261244 calls) Parallel routines fft_scatter : 49.05s CPU 49.08s WALL ( 261658 calls) PWSCF : 3m50.04s CPU 4m35.08s WALL This run was terminated on: 1:35:47 1Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=