Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:19:19 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 4 653 653 92 Max 16 16 5 666 666 97 Sum 3037 3037 835 126735 126735 18087 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) = 10.3357 a.u. unit-cell volume = 900.5297 (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)= 10.335667 celldm(2)= 1.000000 celldm(3)= 0.941785 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 0.941785 ) 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 1.061813 ) 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 ) ( -0.4708926 ) 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 ) ( -0.4708926 ) 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 ) ( -0.4708926 ) 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 0.2123626), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4247253), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2123626), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4247253), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2123626), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4247253), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2123626), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4247253), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2123626), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4247253), 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: 126735 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 0.00 Mb ( 655) G-vector shells 0.00 Mb ( 335) 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 39.4 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 = 3.0 total cpu time spent up to now is 55.7 secs total energy = -269.12430259 Ry Harris-Foulkes estimate = -270.97510709 Ry estimated scf accuracy < 4.23311343 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-03, avg # of iterations = 2.0 total cpu time spent up to now is 64.9 secs total energy = -269.56395201 Ry Harris-Foulkes estimate = -269.68099552 Ry estimated scf accuracy < 0.26239410 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 3.8 total cpu time spent up to now is 81.7 secs total energy = -269.85010064 Ry Harris-Foulkes estimate = -269.95687578 Ry estimated scf accuracy < 0.29248514 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 1.0 total cpu time spent up to now is 91.2 secs total energy = -269.85517087 Ry Harris-Foulkes estimate = -269.87493236 Ry estimated scf accuracy < 0.06105146 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 3.0 total cpu time spent up to now is 105.9 secs total energy = -269.89233713 Ry Harris-Foulkes estimate = -269.89591014 Ry estimated scf accuracy < 0.02669586 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 115.4 secs total energy = -269.87995623 Ry Harris-Foulkes estimate = -269.89248587 Ry estimated scf accuracy < 0.02069087 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-05, avg # of iterations = 3.0 total cpu time spent up to now is 129.6 secs total energy = -269.88662264 Ry Harris-Foulkes estimate = -269.88932525 Ry estimated scf accuracy < 0.00670453 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.0 total cpu time spent up to now is 139.3 secs total energy = -269.88623163 Ry Harris-Foulkes estimate = -269.88697972 Ry estimated scf accuracy < 0.00162276 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 3.0 total cpu time spent up to now is 153.5 secs total energy = -269.88727332 Ry Harris-Foulkes estimate = -269.88732104 Ry estimated scf accuracy < 0.00048750 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-07, avg # of iterations = 1.0 total cpu time spent up to now is 162.5 secs total energy = -269.88723113 Ry Harris-Foulkes estimate = -269.88730140 Ry estimated scf accuracy < 0.00034990 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 1.0 total cpu time spent up to now is 171.6 secs total energy = -269.88716291 Ry Harris-Foulkes estimate = -269.88723858 Ry estimated scf accuracy < 0.00017485 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-07, avg # of iterations = 3.3 total cpu time spent up to now is 183.5 secs total energy = -269.88719520 Ry Harris-Foulkes estimate = -269.88719614 Ry estimated scf accuracy < 0.00000161 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 4.0 total cpu time spent up to now is 201.1 secs total energy = -269.88720082 Ry Harris-Foulkes estimate = -269.88720263 Ry estimated scf accuracy < 0.00000460 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 2.9 total cpu time spent up to now is 211.6 secs total energy = -269.88720048 Ry Harris-Foulkes estimate = -269.88720109 Ry estimated scf accuracy < 0.00000087 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 4.0 total cpu time spent up to now is 227.5 secs total energy = -269.88720105 Ry Harris-Foulkes estimate = -269.88720234 Ry estimated scf accuracy < 0.00000357 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 3.9 total cpu time spent up to now is 240.0 secs total energy = -269.88720112 Ry Harris-Foulkes estimate = -269.88720133 Ry estimated scf accuracy < 0.00000043 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-10, avg # of iterations = 3.5 total cpu time spent up to now is 254.1 secs total energy = -269.88720131 Ry Harris-Foulkes estimate = -269.88720130 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 4.0 total cpu time spent up to now is 267.4 secs total energy = -269.88720132 Ry Harris-Foulkes estimate = -269.88720134 Ry estimated scf accuracy < 0.00000009 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 1.0 total cpu time spent up to now is 276.4 secs total energy = -269.88720130 Ry Harris-Foulkes estimate = -269.88720132 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 290.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15847 PWs) bands (ev): -38.4773 -38.4773 -38.4366 -38.4366 -16.0581 -16.0581 -15.5015 -15.5015 -13.0598 -13.0598 -12.9924 -12.9924 -12.9894 -12.9894 -12.9144 -12.9144 -6.9561 -6.9561 -5.8036 -5.8036 -1.2282 -1.2282 -1.0879 -1.0879 -0.8381 -0.8381 -0.6409 -0.6409 -0.5686 -0.5686 -0.5292 -0.5292 1.9561 1.9561 1.9676 1.9676 2.3152 2.3152 2.3265 2.3265 2.6091 2.6091 2.9934 2.9934 3.1899 3.1899 3.2091 3.2091 3.5441 3.5441 3.5595 3.5595 3.8966 3.8966 4.0167 4.0167 8.5196 8.5196 8.8286 8.8286 8.9729 8.9729 9.6265 9.6265 9.9705 9.9705 10.3508 10.3508 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 0.2124 ( 15895 PWs) bands (ev): -38.4735 -38.4735 -38.4405 -38.4405 -16.0083 -16.0083 -15.5584 -15.5583 -13.0862 -13.0302 -13.0170 -13.0159 -12.9592 -12.9538 -12.9513 -12.8872 -6.8518 -6.8518 -5.9190 -5.9188 -1.5909 -1.4358 -1.2372 -1.0200 -0.9617 -0.9407 -0.6986 -0.6749 -0.5332 -0.4476 -0.3745 -0.2356 1.8625 1.8690 2.1372 2.1532 2.2575 2.2617 2.5246 2.5362 2.6792 2.6807 3.0958 3.0989 3.1739 3.1959 3.2962 3.3113 3.5586 3.5748 3.5754 3.5879 3.8481 3.8485 4.0151 4.0197 7.9787 8.4176 8.7438 8.9495 9.0030 9.1922 9.3437 9.4862 9.8658 10.0771 10.1085 10.2110 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 0.4247 ( 15944 PWs) bands (ev): -38.4633 -38.4633 -38.4507 -38.4507 -15.8748 -15.8748 -15.7032 -15.7031 -13.0882 -13.0670 -13.0147 -12.9912 -12.9752 -12.9529 -12.9091 -12.8844 -6.5731 -6.5729 -6.2165 -6.2162 -1.7922 -1.7292 -1.4403 -1.3583 -0.9344 -0.9209 -0.7611 -0.7529 -0.3925 -0.3242 -0.2310 -0.1524 1.9823 1.9962 2.0716 2.0945 2.5214 2.5255 2.6095 2.6191 2.8845 2.8864 3.1136 3.1138 3.2941 3.3149 3.4639 3.4751 3.4938 3.5105 3.5848 3.5951 3.8616 3.8675 3.9741 3.9815 7.7713 8.1483 8.2134 8.6092 9.1784 9.2686 9.3246 9.6584 9.7829 9.7969 9.8410 10.1038 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 ( 15899 PWs) bands (ev): -38.4773 -38.4773 -38.4366 -38.4366 -16.0001 -15.9965 -15.5271 -15.5243 -13.1456 -13.1421 -13.0971 -13.0960 -12.9316 -12.9301 -12.8908 -12.8893 -6.7985 -6.7883 -5.8130 -5.8094 -1.4107 -1.3018 -1.1866 -1.0967 -0.9422 -0.8136 -0.7277 -0.7070 -0.4648 -0.4131 -0.2522 -0.2394 1.8397 1.8421 1.8726 1.8756 2.4065 2.4111 2.5429 2.5656 2.7520 2.7720 2.7993 2.8113 2.9920 2.9995 3.1506 3.1550 3.2385 3.2462 3.5374 3.5396 3.9885 4.0038 4.0374 4.0538 8.3294 8.4534 8.7102 8.7906 9.1855 9.2993 9.6100 9.7376 9.8880 9.8967 10.4413 10.5976 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 0.2124 ( 15897 PWs) bands (ev): -38.4735 -38.4735 -38.4405 -38.4405 -15.9561 -15.9529 -15.5730 -15.5710 -13.1461 -13.1320 -13.0742 -13.0612 -12.9689 -12.9558 -12.8993 -12.8868 -6.7112 -6.7027 -5.9159 -5.9117 -1.6137 -1.4861 -1.2025 -1.0763 -0.9579 -0.8693 -0.6770 -0.6145 -0.4668 -0.3895 -0.2659 -0.1978 1.8147 1.8249 2.0407 2.0508 2.3185 2.3293 2.5415 2.5514 2.7959 2.8135 2.9019 2.9077 3.0009 3.0112 3.2098 3.2118 3.3629 3.3671 3.5578 3.5600 3.9727 3.9804 4.0078 4.0130 7.9542 8.2667 8.9089 9.0178 9.2131 9.3601 9.4222 9.5549 9.8514 10.0480 10.2641 10.3657 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 0.4247 ( 15924 PWs) bands (ev): -38.4633 -38.4633 -38.4507 -38.4507 -15.8393 -15.8374 -15.6922 -15.6921 -13.1206 -13.1072 -13.0447 -13.0237 -12.9973 -12.9950 -12.9236 -12.9150 -6.4774 -6.4718 -6.1749 -6.1701 -1.7296 -1.6610 -1.3664 -1.2896 -0.9027 -0.8794 -0.6650 -0.6409 -0.3898 -0.3552 -0.1970 -0.1617 1.9511 1.9539 2.1254 2.1303 2.2911 2.2993 2.4624 2.4704 2.9030 2.9095 2.9949 3.0067 3.1569 3.1693 3.3826 3.3861 3.4423 3.4513 3.5296 3.5349 3.8954 3.9024 3.9530 3.9635 7.9184 8.1813 8.4752 8.7500 9.2754 9.3787 9.6479 9.7751 9.8493 9.9247 10.0101 10.0670 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 ( 15913 PWs) bands (ev): -38.4773 -38.4773 -38.4366 -38.4366 -15.8644 -15.8602 -15.6070 -15.6031 -13.2582 -13.2577 -13.1574 -13.1573 -12.9632 -12.9626 -12.8504 -12.8497 -6.4537 -6.4426 -5.9162 -5.9094 -1.4535 -1.3940 -1.2698 -1.2447 -0.9884 -0.9157 -0.7775 -0.7347 -0.2586 -0.1702 0.0504 0.1282 1.7397 1.7459 1.8766 1.8841 2.2104 2.2169 2.3196 2.3281 2.4630 2.4788 2.9551 2.9622 3.0473 3.0573 3.1083 3.1171 3.4255 3.4349 3.6062 3.6153 3.8334 3.8580 3.9775 4.0013 8.1211 8.1737 8.5269 8.5975 9.3289 9.4383 9.6744 9.7351 10.1985 10.4005 10.5591 10.7710 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 0.2124 ( 15903 PWs) bands (ev): -38.4734 -38.4734 -38.4405 -38.4405 -15.8368 -15.8331 -15.6276 -15.6246 -13.2429 -13.2356 -13.1362 -13.1276 -12.9971 -12.9902 -12.8787 -12.8740 -6.4125 -6.4034 -5.9773 -5.9712 -1.5444 -1.3761 -1.2552 -1.1693 -1.0181 -0.8568 -0.7099 -0.6554 -0.3375 -0.2247 -0.0745 0.0241 1.8048 1.8097 1.9088 1.9183 2.2093 2.2168 2.4450 2.4534 2.4709 2.4794 2.8873 2.8957 3.0219 3.0281 3.1858 3.1940 3.4431 3.4519 3.5671 3.5785 3.8115 3.8349 3.9305 3.9536 8.1070 8.3039 8.6900 8.8191 9.2585 9.4726 9.5806 9.6811 10.2042 10.3843 10.4755 10.6493 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 0.4247 ( 15880 PWs) bands (ev): -38.4633 -38.4633 -38.4507 -38.4507 -15.7665 -15.7647 -15.6858 -15.6851 -13.1906 -13.1766 -13.1221 -13.0937 -13.0376 -13.0119 -12.9510 -12.9402 -6.2937 -6.2890 -6.1274 -6.1234 -1.5401 -1.4436 -1.2486 -1.1828 -0.9044 -0.7633 -0.5884 -0.5088 -0.4190 -0.3515 -0.2899 -0.1900 1.8732 1.8810 1.9751 1.9837 2.2173 2.2255 2.4399 2.4494 2.6764 2.6915 2.8085 2.8232 3.0617 3.0659 3.2963 3.2992 3.4067 3.4176 3.4770 3.4810 3.7949 3.8071 3.8411 3.8485 8.3405 8.5294 8.8039 8.9611 9.2385 9.3780 9.6265 9.6898 10.2346 10.2919 10.3364 10.4016 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 ( 15913 PWs) bands (ev): -38.4773 -38.4773 -38.4366 -38.4366 -15.8985 -15.8932 -15.5843 -15.5796 -13.2739 -13.2683 -13.1115 -13.0999 -12.9215 -12.9156 -12.9034 -12.8999 -6.5373 -6.5234 -5.8782 -5.8710 -1.5149 -1.4441 -1.2665 -1.1204 -0.8839 -0.8441 -0.7581 -0.6887 -0.4662 -0.2788 0.0053 0.0736 1.7518 1.7575 1.8243 1.8261 2.2855 2.2913 2.4438 2.4501 2.6422 2.6572 2.8061 2.8170 3.0219 3.0349 3.2401 3.2575 3.2964 3.3049 3.4858 3.4917 3.8829 3.8986 4.0231 4.0525 8.0647 8.1469 8.5930 8.7471 9.2359 9.4043 9.7464 9.8454 10.0611 10.2194 10.5833 10.7701 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 0.2124 ( 15898 PWs) bands (ev): -38.4734 -38.4734 -38.4405 -38.4405 -15.8663 -15.8618 -15.6112 -15.6077 -13.2459 -13.2403 -13.0998 -13.0908 -12.9562 -12.9547 -12.9159 -12.9114 -6.4833 -6.4719 -5.9511 -5.9443 -1.5949 -1.4774 -1.1876 -1.1295 -0.9442 -0.8451 -0.6811 -0.5857 -0.4794 -0.3178 -0.1052 -0.0122 1.8341 1.8396 1.8908 1.8956 2.2195 2.2252 2.5118 2.5220 2.6834 2.6954 2.7935 2.8005 3.0571 3.0705 3.1416 3.1478 3.4117 3.4151 3.4971 3.5019 3.8399 3.8496 4.0000 4.0169 7.9900 8.1820 8.8308 9.0388 9.1759 9.3672 9.6336 9.7483 10.0873 10.1952 10.4806 10.6088 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 0.4247 ( 15895 PWs) bands (ev): -38.4633 -38.4633 -38.4507 -38.4507 -15.7833 -15.7809 -15.6848 -15.6842 -13.1773 -13.1700 -13.0918 -13.0791 -13.0177 -13.0051 -12.9572 -12.9502 -6.3333 -6.3269 -6.1308 -6.1254 -1.6073 -1.5266 -1.2485 -1.1820 -0.8814 -0.8418 -0.5629 -0.4924 -0.4284 -0.3746 -0.2826 -0.1847 1.9482 1.9558 2.0738 2.0880 2.1265 2.1408 2.3810 2.3899 2.7994 2.8086 2.8743 2.8825 3.1384 3.1482 3.2427 3.2506 3.3935 3.3967 3.4376 3.4417 3.7898 3.7981 3.8996 3.9069 8.2190 8.4062 8.8278 9.0132 9.2233 9.3314 9.6442 9.7371 10.1395 10.1606 10.2867 10.3278 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 ( 15888 PWs) bands (ev): -38.4773 -38.4773 -38.4366 -38.4366 -15.7864 -15.7832 -15.6662 -15.6632 -13.3472 -13.3432 -13.0862 -13.0702 -12.9645 -12.9613 -12.8961 -12.8912 -6.2705 -6.2628 -6.0198 -6.0141 -1.5673 -1.5251 -1.2999 -0.9953 -0.9562 -0.8050 -0.7826 -0.7358 -0.3808 -0.0952 0.0217 0.1190 1.6775 1.6790 1.8764 1.8835 2.1174 2.1252 2.3483 2.3514 2.5944 2.6179 2.8795 2.8968 2.9745 2.9846 3.2691 3.2761 3.4608 3.4662 3.5159 3.5216 3.8503 3.8776 3.9282 3.9395 7.8798 7.9135 8.5895 8.7773 9.1692 9.1854 9.7908 9.8413 10.4541 10.6329 10.7104 10.7639 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 0.2124 ( 15898 PWs) bands (ev): -38.4734 -38.4734 -38.4405 -38.4405 -15.7704 -15.7677 -15.6726 -15.6702 -13.3120 -13.3079 -13.0821 -13.0684 -12.9933 -12.9879 -12.9256 -12.9164 -6.2611 -6.2548 -6.0489 -6.0441 -1.5356 -1.4689 -1.2379 -1.0459 -0.9716 -0.7874 -0.7404 -0.7159 -0.4268 -0.1732 -0.0456 0.0389 1.7090 1.7111 2.0145 2.0237 2.1979 2.2023 2.2831 2.2963 2.6158 2.6304 2.8434 2.8564 2.9994 3.0079 3.2795 3.2875 3.4092 3.4116 3.5016 3.5064 3.6890 3.6950 3.9735 3.9853 8.0680 8.1593 8.7293 8.9016 9.2315 9.2963 9.6640 9.7413 10.3801 10.5097 10.6651 10.6901 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 0.4247 ( 15871 PWs) bands (ev): -38.4633 -38.4633 -38.4507 -38.4507 -15.7323 -15.7311 -15.6945 -15.6937 -13.2219 -13.2172 -13.1028 -13.0912 -13.0468 -13.0280 -12.9759 -12.9645 -6.2139 -6.2110 -6.1274 -6.1253 -1.4431 -1.3852 -1.1416 -1.0766 -1.0085 -0.8130 -0.7074 -0.6722 -0.4016 -0.2512 -0.2201 -0.1374 1.8052 1.8107 1.9747 1.9820 2.3151 2.3318 2.5251 2.5342 2.6175 2.6221 2.7640 2.7776 3.0568 3.0646 3.2035 3.2088 3.2963 3.3011 3.3946 3.3975 3.7037 3.7053 3.8740 3.8807 8.5265 8.6391 9.0028 9.0666 9.2504 9.3736 9.5129 9.5744 10.3143 10.3709 10.4602 10.4926 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 4.6353 ev ! total energy = -269.88720131 Ry Harris-Foulkes estimate = -269.88720131 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -98.90079809 Ry hartree contribution = 77.47389069 Ry xc contribution = -61.41999725 Ry ewald contribution = -187.04029666 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file LiIO3.save init_run : 18.51s CPU 24.28s WALL ( 1 calls) electrons : 242.44s CPU 253.69s WALL ( 1 calls) Called by init_run: wfcinit : 9.79s CPU 9.93s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 199.76s CPU 205.42s WALL ( 20 calls) sum_band : 38.06s CPU 39.31s WALL ( 20 calls) v_of_rho : 0.30s CPU 0.31s WALL ( 21 calls) v_h : 0.04s CPU 0.04s WALL ( 21 calls) v_xc : 0.26s CPU 0.28s WALL ( 21 calls) newd : 0.31s CPU 0.32s WALL ( 21 calls) mix_rho : 0.18s CPU 0.17s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 615 calls) cegterg : 198.68s CPU 201.18s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.80s WALL ( 300 calls) addusdens : 0.17s CPU 0.17s WALL ( 20 calls) Called by *egterg: h_psi : 168.19s CPU 170.76s WALL ( 1100 calls) s_psi : 2.50s CPU 2.51s WALL ( 1100 calls) g_psi : 0.08s CPU 0.07s WALL ( 785 calls) cdiaghg : 25.45s CPU 25.56s WALL ( 1085 calls) cegterg:over : 4.62s CPU 4.61s WALL ( 785 calls) cegterg:upda : 3.27s CPU 3.22s WALL ( 785 calls) cegterg:last : 1.28s CPU 1.30s WALL ( 300 calls) cdiaghg:chol : 0.80s CPU 0.86s WALL ( 1085 calls) cdiaghg:inve : 0.31s CPU 0.29s WALL ( 1085 calls) cdiaghg:para : 1.22s CPU 1.25s WALL ( 2170 calls) Called by h_psi: h_psi:vloc : 162.11s CPU 164.60s WALL ( 1100 calls) h_psi:vnl : 5.95s CPU 6.03s WALL ( 1100 calls) add_vuspsi : 2.24s CPU 2.28s WALL ( 1100 calls) General routines calbec : 5.02s CPU 5.09s WALL ( 1400 calls) fft : 0.60s CPU 0.66s WALL ( 395 calls) fftw : 192.95s CPU 196.66s WALL ( 262872 calls) Parallel routines fft_scatter : 165.96s CPU 168.78s WALL ( 263267 calls) PWSCF : 4m32.87s CPU 7m39.23s WALL This run was terminated on: 17:26:58 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=