Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:18:50 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 4 651 651 92 Max 16 16 5 662 662 97 Sum 3037 3037 823 126195 126195 18051 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) = 10.3233 a.u. unit-cell volume = 896.4029 (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)= 10.323327 celldm(2)= 1.000000 celldm(3)= 0.940835 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 0.940835 ) 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 1.062885 ) 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 ) ( -0.4704176 ) 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 ) ( -0.4704176 ) 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 ) ( -0.4704176 ) 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 0.2125771), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4251542), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2125771), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4251542), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2125771), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4251542), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2125771), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4251542), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2125771), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4251542), 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: 126195 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 170, 68) NL pseudopotentials 0.19 Mb ( 85, 144) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 662) G-vector shells 0.00 Mb ( 339) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 170, 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 50.6 secs per-process dynamical memory: 23.8 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 66.5 secs total energy = -269.12745341 Ry Harris-Foulkes estimate = -270.96913990 Ry estimated scf accuracy < 4.21433171 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.53E-03, avg # of iterations = 2.3 total cpu time spent up to now is 75.3 secs total energy = -269.57011754 Ry Harris-Foulkes estimate = -269.68489435 Ry estimated scf accuracy < 0.25850288 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-04, avg # of iterations = 3.8 total cpu time spent up to now is 93.6 secs total energy = -269.84646464 Ry Harris-Foulkes estimate = -269.95096296 Ry estimated scf accuracy < 0.27758351 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-04, avg # of iterations = 1.1 total cpu time spent up to now is 102.2 secs total energy = -269.85377500 Ry Harris-Foulkes estimate = -269.87179708 Ry estimated scf accuracy < 0.05469363 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.77E-05, avg # of iterations = 3.0 total cpu time spent up to now is 116.1 secs total energy = -269.88970218 Ry Harris-Foulkes estimate = -269.89445443 Ry estimated scf accuracy < 0.03035707 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-05, avg # of iterations = 1.0 total cpu time spent up to now is 124.7 secs total energy = -269.87699365 Ry Harris-Foulkes estimate = -269.88986619 Ry estimated scf accuracy < 0.02122879 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 3.0 total cpu time spent up to now is 139.5 secs total energy = -269.88415492 Ry Harris-Foulkes estimate = -269.88715180 Ry estimated scf accuracy < 0.00747701 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 1.0 total cpu time spent up to now is 148.0 secs total energy = -269.88358436 Ry Harris-Foulkes estimate = -269.88457267 Ry estimated scf accuracy < 0.00169618 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 3.0 total cpu time spent up to now is 162.1 secs total energy = -269.88492326 Ry Harris-Foulkes estimate = -269.88519894 Ry estimated scf accuracy < 0.00118054 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 1.0 total cpu time spent up to now is 170.6 secs total energy = -269.88469538 Ry Harris-Foulkes estimate = -269.88495002 Ry estimated scf accuracy < 0.00054200 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.68E-07, avg # of iterations = 5.2 total cpu time spent up to now is 187.3 secs total energy = -269.88486724 Ry Harris-Foulkes estimate = -269.88487498 Ry estimated scf accuracy < 0.00002711 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-08, avg # of iterations = 3.9 total cpu time spent up to now is 198.6 secs total energy = -269.88487429 Ry Harris-Foulkes estimate = -269.88488019 Ry estimated scf accuracy < 0.00001443 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 3.0 total cpu time spent up to now is 210.3 secs total energy = -269.88487801 Ry Harris-Foulkes estimate = -269.88487815 Ry estimated scf accuracy < 0.00000026 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 3.9 total cpu time spent up to now is 224.9 secs total energy = -269.88487823 Ry Harris-Foulkes estimate = -269.88487827 Ry estimated scf accuracy < 0.00000016 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 1.0 total cpu time spent up to now is 233.3 secs total energy = -269.88487818 Ry Harris-Foulkes estimate = -269.88487823 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 3.1 total cpu time spent up to now is 247.1 secs total energy = -269.88487825 Ry Harris-Foulkes estimate = -269.88487828 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 1.0 total cpu time spent up to now is 255.5 secs total energy = -269.88487821 Ry Harris-Foulkes estimate = -269.88487825 Ry estimated scf accuracy < 0.00000012 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 4.5 total cpu time spent up to now is 266.8 secs total energy = -269.88487823 Ry Harris-Foulkes estimate = -269.88487822 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 3.2 total cpu time spent up to now is 278.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15751 PWs) bands (ev): -38.4447 -38.4447 -38.4032 -38.4032 -16.0394 -16.0394 -15.4738 -15.4738 -13.0234 -13.0234 -12.9557 -12.9557 -12.9555 -12.9555 -12.8802 -12.8802 -6.9098 -6.9098 -5.7280 -5.7280 -1.1902 -1.1902 -1.0551 -1.0551 -0.8027 -0.8027 -0.6020 -0.6020 -0.5399 -0.5399 -0.4941 -0.4941 1.9948 1.9948 2.0066 2.0066 2.3527 2.3527 2.3638 2.3638 2.6518 2.6518 3.0238 3.0238 3.2399 3.2399 3.2592 3.2592 3.5921 3.5921 3.6075 3.6075 3.9432 3.9432 4.0792 4.0792 8.5986 8.5986 8.9134 8.9134 9.0527 9.0527 9.7089 9.7089 10.0543 10.0543 10.4494 10.4494 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 0.2126 ( 15811 PWs) bands (ev): -38.4408 -38.4408 -38.4072 -38.4072 -15.9889 -15.9889 -15.5316 -15.5316 -13.0510 -12.9972 -12.9802 -12.9798 -12.9242 -12.9201 -12.9137 -12.8517 -6.8032 -6.8032 -5.8468 -5.8465 -1.5629 -1.4121 -1.2113 -0.9994 -0.9174 -0.9012 -0.6590 -0.6385 -0.4913 -0.4037 -0.3357 -0.1974 1.8972 1.9039 2.1702 2.1860 2.3011 2.3056 2.5689 2.5803 2.7199 2.7214 3.1280 3.1312 3.2229 3.2450 3.3478 3.3628 3.6078 3.6230 3.6241 3.6355 3.8962 3.8966 4.0770 4.0818 8.0439 8.4838 8.8189 9.0353 9.0929 9.2696 9.4127 9.5770 9.9579 10.1724 10.2039 10.3047 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 0.4252 ( 15854 PWs) bands (ev): -38.4304 -38.4304 -38.4176 -38.4176 -15.8533 -15.8533 -15.6789 -15.6788 -13.0542 -13.0338 -12.9802 -12.9574 -12.9379 -12.9164 -12.8714 -12.8475 -6.5180 -6.5179 -6.1525 -6.1522 -1.7709 -1.7097 -1.4209 -1.3409 -0.8924 -0.8771 -0.7226 -0.7129 -0.3470 -0.2803 -0.1849 -0.1084 2.0169 2.0308 2.1053 2.1282 2.5684 2.5721 2.6572 2.6664 2.9215 2.9233 3.1478 3.1481 3.3433 3.3643 3.5158 3.5269 3.5439 3.5607 3.6344 3.6447 3.9154 3.9213 4.0335 4.0409 7.8263 8.2053 8.2697 8.6666 9.2672 9.3625 9.4105 9.7491 9.8752 9.8914 9.9369 10.2005 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 ( 15839 PWs) bands (ev): -38.4447 -38.4447 -38.4032 -38.4032 -15.9808 -15.9772 -15.5002 -15.4973 -13.1106 -13.1073 -13.0632 -13.0621 -12.8952 -12.8936 -12.8546 -12.8531 -6.7515 -6.7411 -5.7407 -5.7370 -1.3748 -1.2724 -1.1506 -1.0649 -0.9070 -0.7762 -0.7001 -0.6702 -0.4253 -0.3706 -0.2119 -0.1959 1.8775 1.8799 1.9083 1.9114 2.4418 2.4466 2.5832 2.6062 2.7971 2.8166 2.8413 2.8531 3.0347 3.0423 3.1989 3.2032 3.2771 3.2849 3.5856 3.5876 4.0542 4.0704 4.0869 4.1032 8.4072 8.5294 8.7863 8.8655 9.2671 9.3852 9.6912 9.8295 9.9732 9.9822 10.5388 10.6958 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 0.2126 ( 15841 PWs) bands (ev): -38.4408 -38.4408 -38.4072 -38.4072 -15.9361 -15.9329 -15.5468 -15.5448 -13.1117 -13.0981 -13.0390 -13.0265 -12.9332 -12.9206 -12.8622 -12.8503 -6.6622 -6.6536 -5.8467 -5.8423 -1.5849 -1.4601 -1.1705 -1.0455 -0.9176 -0.8340 -0.6383 -0.5791 -0.4243 -0.3505 -0.2237 -0.1516 1.8497 1.8599 2.0796 2.0899 2.3545 2.3654 2.5829 2.5931 2.8385 2.8556 2.9460 2.9522 3.0407 3.0511 3.2591 3.2610 3.4066 3.4110 3.6062 3.6085 4.0277 4.0351 4.0664 4.0730 8.0202 8.3316 8.9945 9.0979 9.2966 9.4436 9.5013 9.6368 9.9433 10.1399 10.3592 10.4598 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 0.4252 ( 15840 PWs) bands (ev): -38.4304 -38.4304 -38.4176 -38.4176 -15.8175 -15.8156 -15.6680 -15.6679 -13.0866 -13.0737 -13.0092 -12.9886 -12.9619 -12.9596 -12.8864 -12.8783 -6.4229 -6.4173 -6.1130 -6.1079 -1.7044 -1.6361 -1.3416 -1.2650 -0.8615 -0.8382 -0.6261 -0.6031 -0.3454 -0.3114 -0.1521 -0.1149 1.9857 1.9885 2.1603 2.1653 2.3329 2.3413 2.5054 2.5137 2.9433 2.9498 3.0346 3.0467 3.2030 3.2154 3.4319 3.4354 3.4915 3.5004 3.5801 3.5854 3.9475 3.9544 4.0113 4.0227 7.9794 8.2424 8.5413 8.8161 9.3675 9.4675 9.7349 9.8640 9.9418 10.0153 10.1012 10.1625 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 ( 15833 PWs) bands (ev): -38.4447 -38.4447 -38.4032 -38.4032 -15.8437 -15.8393 -15.5820 -15.5780 -13.2236 -13.2231 -13.1248 -13.1245 -12.9261 -12.9254 -12.8130 -12.8123 -6.4039 -6.3926 -5.8516 -5.8446 -1.4172 -1.3642 -1.2280 -1.2088 -0.9575 -0.8860 -0.7416 -0.6978 -0.2129 -0.1202 0.0963 0.1787 1.7750 1.7813 1.9089 1.9163 2.2473 2.2543 2.3553 2.3632 2.5056 2.5211 3.0045 3.0122 3.0940 3.1033 3.1543 3.1632 3.4669 3.4762 3.6523 3.6611 3.8953 3.9203 4.0281 4.0523 8.1953 8.2466 8.5961 8.6653 9.4150 9.5259 9.7634 9.8230 10.2862 10.4918 10.6512 10.8657 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 0.2126 ( 15831 PWs) bands (ev): -38.4408 -38.4408 -38.4072 -38.4072 -15.8155 -15.8118 -15.6029 -15.5999 -13.2084 -13.2009 -13.1029 -13.0943 -12.9606 -12.9536 -12.8418 -12.8369 -6.3617 -6.3524 -5.9146 -5.9082 -1.5116 -1.3423 -1.2178 -1.1281 -0.9863 -0.8226 -0.6758 -0.6186 -0.2938 -0.1759 -0.0314 0.0726 1.8374 1.8421 1.9461 1.9556 2.2445 2.2523 2.4846 2.4922 2.5162 2.5242 2.9312 2.9401 3.0685 3.0747 3.2331 3.2408 3.4875 3.4960 3.6140 3.6251 3.8695 3.8939 3.9805 4.0044 8.1774 8.3749 8.7684 8.8945 9.3446 9.5599 9.6677 9.7661 10.2914 10.4744 10.5669 10.7416 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 0.4252 ( 15822 PWs) bands (ev): -38.4304 -38.4304 -38.4176 -38.4176 -15.7440 -15.7421 -15.6619 -15.6612 -13.1561 -13.1418 -13.0873 -13.0580 -13.0033 -12.9766 -12.9152 -12.9040 -6.2398 -6.2351 -6.0690 -6.0648 -1.5071 -1.4083 -1.2122 -1.1448 -0.8670 -0.7254 -0.5506 -0.4714 -0.3777 -0.3077 -0.2494 -0.1455 1.9058 1.9137 2.0096 2.0182 2.2584 2.2667 2.4832 2.4927 2.7230 2.7383 2.8543 2.8692 3.1035 3.1078 3.3418 3.3448 3.4553 3.4662 3.5254 3.5293 3.8463 3.8590 3.8903 3.8983 8.4135 8.6042 8.8846 9.0444 9.3237 9.4614 9.7153 9.7773 10.3198 10.3775 10.4264 10.4893 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 ( 15823 PWs) bands (ev): -38.4447 -38.4447 -38.4032 -38.4032 -15.8781 -15.8728 -15.5588 -15.5541 -13.2403 -13.2346 -13.0775 -13.0656 -12.8852 -12.8790 -12.8661 -12.8624 -6.4883 -6.4740 -5.8120 -5.8044 -1.4770 -1.4113 -1.2362 -1.0870 -0.8520 -0.8143 -0.7151 -0.6488 -0.4226 -0.2355 0.0520 0.1231 1.7874 1.7932 1.8552 1.8569 2.3213 2.3268 2.4880 2.4941 2.6846 2.6996 2.8513 2.8619 3.0633 3.0763 3.2840 3.3001 3.3396 3.3495 3.5346 3.5404 3.9478 3.9643 4.0736 4.1033 8.1387 8.2189 8.6630 8.8184 9.3137 9.4842 9.8416 9.9373 10.1510 10.3070 10.6789 10.8668 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 0.2126 ( 15819 PWs) bands (ev): -38.4408 -38.4408 -38.4072 -38.4072 -15.8454 -15.8408 -15.5861 -15.5826 -13.2120 -13.2063 -13.0656 -13.0564 -12.9201 -12.9185 -12.8790 -12.8743 -6.4329 -6.4213 -5.8870 -5.8799 -1.5618 -1.4452 -1.1524 -1.0960 -0.9085 -0.8108 -0.6422 -0.5467 -0.4368 -0.2749 -0.0607 0.0362 1.8683 1.8737 1.9258 1.9306 2.2544 2.2599 2.5570 2.5672 2.7267 2.7390 2.8372 2.8441 3.1011 3.1146 3.1843 3.1902 3.4570 3.4604 3.5453 3.5499 3.8992 3.9087 4.0540 4.0703 8.0583 8.2501 8.9107 9.1176 9.2579 9.4468 9.7256 9.8344 10.1761 10.2835 10.5747 10.7022 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 0.4252 ( 15823 PWs) bands (ev): -38.4304 -38.4304 -38.4176 -38.4176 -15.7610 -15.7585 -15.6609 -15.6602 -13.1428 -13.1355 -13.0567 -13.0438 -12.9828 -12.9697 -12.9214 -12.9140 -6.2793 -6.2728 -6.0716 -6.0661 -1.5758 -1.4938 -1.2165 -1.1494 -0.8403 -0.8020 -0.5260 -0.4523 -0.3868 -0.3329 -0.2398 -0.1388 1.9808 1.9886 2.1078 2.1215 2.1675 2.1813 2.4238 2.4331 2.8435 2.8530 2.9208 2.9292 3.1838 3.1936 3.2878 3.2961 3.4425 3.4456 3.4844 3.4888 3.8411 3.8495 3.9525 3.9601 8.2885 8.4764 8.9037 9.0910 9.3126 9.4177 9.7353 9.8250 10.2251 10.2473 10.3770 10.4168 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 ( 15836 PWs) bands (ev): -38.4447 -38.4447 -38.4032 -38.4032 -15.7646 -15.7613 -15.6424 -15.6393 -13.3140 -13.3099 -13.0521 -13.0357 -12.9277 -12.9245 -12.8586 -12.8536 -6.2179 -6.2099 -5.9598 -5.9539 -1.5304 -1.4860 -1.2706 -0.9582 -0.9231 -0.7722 -0.7448 -0.6948 -0.3326 -0.0491 0.0690 0.1665 1.7050 1.7065 1.9140 1.9209 2.1574 2.1656 2.3841 2.3872 2.6351 2.6588 2.9245 2.9421 3.0232 3.0333 3.3149 3.3218 3.5090 3.5142 3.5634 3.5692 3.9062 3.9340 3.9821 3.9939 7.9504 7.9838 8.6563 8.8459 9.2421 9.2606 9.8925 9.9422 10.5427 10.7248 10.8033 10.8573 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 0.2126 ( 15824 PWs) bands (ev): -38.4408 -38.4408 -38.4072 -38.4072 -15.7483 -15.7455 -15.6489 -15.6464 -13.2783 -13.2742 -13.0480 -13.0339 -12.9566 -12.9513 -12.8889 -12.8796 -6.2083 -6.2018 -5.9895 -5.9846 -1.4980 -1.4298 -1.2074 -1.0101 -0.9326 -0.7562 -0.7011 -0.6768 -0.3807 -0.1283 -0.0001 0.0847 1.7371 1.7392 2.0547 2.0638 2.2333 2.2377 2.3226 2.3354 2.6607 2.6757 2.8894 2.9023 3.0477 3.0562 3.3254 3.3331 3.4560 3.4581 3.5479 3.5526 3.7395 3.7451 4.0294 4.0413 8.1404 8.2322 8.8010 8.9750 9.3080 9.3746 9.7604 9.8389 10.4667 10.5985 10.7577 10.7825 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 0.4252 ( 15797 PWs) bands (ev): -38.4304 -38.4304 -38.4176 -38.4176 -15.7094 -15.7082 -15.6709 -15.6702 -13.1871 -13.1824 -13.0674 -13.0553 -13.0124 -12.9927 -12.9410 -12.9292 -6.1597 -6.1567 -6.0703 -6.0681 -1.4046 -1.3447 -1.1047 -1.0364 -0.9740 -0.7743 -0.6739 -0.6336 -0.3593 -0.2084 -0.1775 -0.0946 1.8343 1.8399 2.0057 2.0129 2.3594 2.3760 2.5705 2.5792 2.6655 2.6706 2.8129 2.8263 3.1014 3.1091 3.2496 3.2550 3.3409 3.3456 3.4420 3.4450 3.7500 3.7517 3.9249 3.9316 8.6050 8.7190 9.0855 9.1487 9.3350 9.4583 9.5970 9.6619 10.3980 10.4555 10.5478 10.5812 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 4.7233 ev ! total energy = -269.88487822 Ry Harris-Foulkes estimate = -269.88487823 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -98.18063811 Ry hartree contribution = 77.20940933 Ry xc contribution = -61.43833352 Ry ewald contribution = -187.47531592 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file LiIO3.save init_run : 13.77s CPU 21.05s WALL ( 1 calls) electrons : 216.09s CPU 231.64s WALL ( 1 calls) Called by init_run: wfcinit : 5.12s CPU 6.43s WALL ( 1 calls) potinit : 0.04s CPU 0.58s WALL ( 1 calls) Called by electrons: c_bands : 180.48s CPU 189.32s WALL ( 19 calls) sum_band : 31.54s CPU 31.87s WALL ( 19 calls) v_of_rho : 0.28s CPU 0.26s WALL ( 20 calls) v_h : 0.05s CPU 0.03s WALL ( 20 calls) v_xc : 0.24s CPU 0.23s WALL ( 20 calls) newd : 0.28s CPU 0.30s WALL ( 20 calls) mix_rho : 0.15s CPU 0.16s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.17s WALL ( 585 calls) cegterg : 179.49s CPU 181.19s WALL ( 285 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.76s WALL ( 285 calls) addusdens : 0.15s CPU 0.16s WALL ( 19 calls) Called by *egterg: h_psi : 145.20s CPU 146.74s WALL ( 1064 calls) s_psi : 2.30s CPU 2.37s WALL ( 1064 calls) g_psi : 0.05s CPU 0.06s WALL ( 764 calls) cdiaghg : 25.49s CPU 25.63s WALL ( 1049 calls) cegterg:over : 4.46s CPU 4.42s WALL ( 764 calls) cegterg:upda : 3.03s CPU 3.10s WALL ( 764 calls) cegterg:last : 1.28s CPU 1.25s WALL ( 285 calls) cdiaghg:chol : 0.79s CPU 0.84s WALL ( 1049 calls) cdiaghg:inve : 0.24s CPU 0.27s WALL ( 1049 calls) cdiaghg:para : 1.24s CPU 1.26s WALL ( 2098 calls) Called by h_psi: h_psi:vloc : 139.24s CPU 140.81s WALL ( 1064 calls) h_psi:vnl : 5.84s CPU 5.81s WALL ( 1064 calls) add_vuspsi : 2.26s CPU 2.25s WALL ( 1064 calls) General routines calbec : 4.79s CPU 4.82s WALL ( 1349 calls) fft : 0.48s CPU 0.56s WALL ( 376 calls) fftw : 163.85s CPU 165.75s WALL ( 247176 calls) Parallel routines fft_scatter : 138.26s CPU 139.48s WALL ( 247552 calls) PWSCF : 4m 3.56s CPU 8m 1.94s WALL This run was terminated on: 17:26:52 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=