Program PWSCF v.5.1.1 starts on 1Dec2015 at 1:23:30 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 46.7 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 59.2 secs total energy = -269.12962493 Ry Harris-Foulkes estimate = -270.96233484 Ry estimated scf accuracy < 4.19519353 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-03, avg # of iterations = 2.5 total cpu time spent up to now is 68.9 secs total energy = -269.58546149 Ry Harris-Foulkes estimate = -269.69336706 Ry estimated scf accuracy < 0.24748441 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 3.9 total cpu time spent up to now is 86.0 secs total energy = -269.85020825 Ry Harris-Foulkes estimate = -269.95103820 Ry estimated scf accuracy < 0.26374796 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 1.1 total cpu time spent up to now is 93.9 secs total energy = -269.85884047 Ry Harris-Foulkes estimate = -269.87542904 Ry estimated scf accuracy < 0.05061969 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-05, avg # of iterations = 3.0 total cpu time spent up to now is 108.0 secs total energy = -269.89330469 Ry Harris-Foulkes estimate = -269.89833083 Ry estimated scf accuracy < 0.03107021 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-05, avg # of iterations = 1.0 total cpu time spent up to now is 115.9 secs total energy = -269.88035765 Ry Harris-Foulkes estimate = -269.89347938 Ry estimated scf accuracy < 0.02135404 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 3.0 total cpu time spent up to now is 130.2 secs total energy = -269.88767355 Ry Harris-Foulkes estimate = -269.89106938 Ry estimated scf accuracy < 0.00846414 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 138.1 secs total energy = -269.88704340 Ry Harris-Foulkes estimate = -269.88815625 Ry estimated scf accuracy < 0.00184442 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-06, avg # of iterations = 3.0 total cpu time spent up to now is 152.7 secs total energy = -269.88855500 Ry Harris-Foulkes estimate = -269.88899881 Ry estimated scf accuracy < 0.00161408 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-06, avg # of iterations = 1.0 total cpu time spent up to now is 160.8 secs total energy = -269.88829508 Ry Harris-Foulkes estimate = -269.88859671 Ry estimated scf accuracy < 0.00064562 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 3.6 total cpu time spent up to now is 173.8 secs total energy = -269.88854723 Ry Harris-Foulkes estimate = -269.88856519 Ry estimated scf accuracy < 0.00006425 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.3 total cpu time spent up to now is 181.9 secs total energy = -269.88853722 Ry Harris-Foulkes estimate = -269.88854915 Ry estimated scf accuracy < 0.00002614 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-08, avg # of iterations = 3.0 total cpu time spent up to now is 195.3 secs total energy = -269.88854924 Ry Harris-Foulkes estimate = -269.88854837 Ry estimated scf accuracy < 0.00000233 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 1.1 total cpu time spent up to now is 204.9 secs total energy = -269.88854781 Ry Harris-Foulkes estimate = -269.88854939 Ry estimated scf accuracy < 0.00000492 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 1.0 total cpu time spent up to now is 212.8 secs total energy = -269.88854754 Ry Harris-Foulkes estimate = -269.88854799 Ry estimated scf accuracy < 0.00000162 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 1.3 total cpu time spent up to now is 220.9 secs total energy = -269.88854766 Ry Harris-Foulkes estimate = -269.88854763 Ry estimated scf accuracy < 0.00000050 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 232.6 secs total energy = -269.88854770 Ry Harris-Foulkes estimate = -269.88854777 Ry estimated scf accuracy < 0.00000026 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 1.9 total cpu time spent up to now is 241.1 secs total energy = -269.88854782 Ry Harris-Foulkes estimate = -269.88854771 Ry estimated scf accuracy < 0.00000011 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 251.0 secs total energy = -269.88854783 Ry Harris-Foulkes estimate = -269.88854784 Ry estimated scf accuracy < 0.00000041 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.0 total cpu time spent up to now is 258.9 secs total energy = -269.88854772 Ry Harris-Foulkes estimate = -269.88854783 Ry estimated scf accuracy < 0.00000041 Ry iteration # 21 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.3 total cpu time spent up to now is 267.2 secs total energy = -269.88854764 Ry Harris-Foulkes estimate = -269.88854773 Ry estimated scf accuracy < 0.00000017 Ry iteration # 22 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 281.2 secs total energy = -269.88854769 Ry Harris-Foulkes estimate = -269.88854772 Ry estimated scf accuracy < 0.00000006 Ry iteration # 23 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 294.6 secs total energy = -269.88854772 Ry Harris-Foulkes estimate = -269.88854772 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.58E-11, avg # of iterations = 1.0 total cpu time spent up to now is 302.5 secs total energy = -269.88854772 Ry Harris-Foulkes estimate = -269.88854772 Ry estimated scf accuracy < 0.00000003 Ry iteration # 25 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.58E-11, avg # of iterations = 1.0 total cpu time spent up to now is 310.4 secs total energy = -269.88854771 Ry Harris-Foulkes estimate = -269.88854772 Ry estimated scf accuracy < 0.00000003 Ry iteration # 26 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.58E-11, avg # of iterations = 1.0 total cpu time spent up to now is 318.3 secs total energy = -269.88854770 Ry Harris-Foulkes estimate = -269.88854771 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 2.1 total cpu time spent up to now is 327.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15955 PWs) bands (ev): -38.6457 -38.6457 -38.6070 -38.6070 -16.1174 -16.1174 -15.5672 -15.5672 -13.1093 -13.1093 -13.0492 -13.0492 -13.0425 -13.0425 -12.9750 -12.9750 -7.0567 -7.0567 -5.8621 -5.8621 -1.2842 -1.2842 -1.1829 -1.1829 -0.8977 -0.8977 -0.6710 -0.6710 -0.6457 -0.6457 -0.6347 -0.6347 1.8936 1.8936 1.9051 1.9051 2.2286 2.2286 2.2391 2.2391 2.5311 2.5311 2.8905 2.8905 3.1371 3.1371 3.1560 3.1560 3.4771 3.4771 3.4927 3.4927 3.8156 3.8156 3.9389 3.9389 8.3923 8.3923 8.7856 8.7856 8.8421 8.8421 9.4948 9.4948 9.8332 9.8332 10.3637 10.3637 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): -38.6421 -38.6421 -38.6107 -38.6107 -16.0682 -16.0682 -15.6234 -15.6234 -13.1373 -13.0895 -13.0676 -13.0670 -13.0176 -13.0138 -13.0019 -12.9464 -6.9500 -6.9499 -5.9838 -5.9836 -1.6579 -1.5233 -1.3047 -1.1029 -1.0353 -1.0029 -0.7783 -0.7315 -0.5735 -0.4967 -0.4495 -0.2969 1.7936 1.8007 2.0484 2.0631 2.1925 2.1968 2.4454 2.4563 2.5998 2.6012 2.9918 2.9951 3.1175 3.1395 3.2432 3.2579 3.4881 3.5048 3.5067 3.5194 3.7671 3.7674 3.9355 3.9402 7.8310 8.2677 8.6250 8.9003 8.9157 9.1150 9.1791 9.3777 9.7608 10.0789 10.1043 10.1063 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): -38.6324 -38.6324 -38.6205 -38.6205 -15.9363 -15.9362 -15.7666 -15.7665 -13.1422 -13.1241 -13.0693 -13.0489 -13.0275 -13.0084 -12.9621 -12.9407 -6.6637 -6.6636 -6.2949 -6.2946 -1.8670 -1.8110 -1.5145 -1.4386 -1.0053 -0.9684 -0.8367 -0.8020 -0.4368 -0.3769 -0.2732 -0.1988 1.9053 1.9177 1.9876 2.0088 2.4524 2.4559 2.5373 2.5461 2.8002 2.8019 3.0187 3.0193 3.2298 3.2512 3.4043 3.4155 3.4223 3.4397 3.5168 3.5272 3.7761 3.7817 3.8898 3.8971 7.6067 7.9782 8.0472 8.4351 9.1478 9.1991 9.3015 9.6486 9.7174 9.7494 9.7519 10.0137 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): -38.6458 -38.6458 -38.6070 -38.6070 -16.0608 -16.0573 -15.5939 -15.5910 -13.1934 -13.1903 -13.1493 -13.1483 -12.9869 -12.9854 -12.9491 -12.9477 -6.9024 -6.8921 -5.8832 -5.8792 -1.4694 -1.3907 -1.2511 -1.1758 -1.0052 -0.8918 -0.8113 -0.7704 -0.5285 -0.4668 -0.3341 -0.2837 1.7758 1.7782 1.8083 1.8115 2.3162 2.3211 2.4573 2.4797 2.6805 2.7088 2.7443 2.7460 2.9130 2.9212 3.0930 3.0969 3.1678 3.1755 3.4702 3.4722 3.9141 3.9296 3.9556 3.9715 8.1987 8.3211 8.5778 8.6495 9.1116 9.2385 9.4899 9.6440 9.7542 9.7687 10.4484 10.6019 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): -38.6421 -38.6421 -38.6107 -38.6107 -16.0173 -16.0142 -15.6392 -15.6371 -13.1954 -13.1826 -13.1253 -13.1135 -13.0238 -13.0123 -12.9552 -12.9442 -6.8129 -6.8043 -5.9909 -5.9863 -1.6820 -1.5649 -1.2687 -1.1487 -1.0165 -0.9495 -0.7282 -0.7052 -0.5265 -0.4569 -0.3232 -0.2461 1.7484 1.7587 1.9764 1.9863 2.2332 2.2437 2.4632 2.4733 2.7218 2.7406 2.8412 2.8487 2.9211 2.9308 3.1539 3.1555 3.2854 3.2902 3.4880 3.4902 3.8928 3.8995 3.9281 3.9331 7.8059 8.1141 8.7924 8.8943 9.1050 9.2510 9.3204 9.4907 9.7571 9.9500 10.2535 10.3598 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): -38.6324 -38.6324 -38.6204 -38.6204 -15.9021 -15.9002 -15.7569 -15.7568 -13.1724 -13.1606 -13.0965 -13.0772 -13.0516 -13.0491 -12.9772 -12.9700 -6.5725 -6.5670 -6.2603 -6.2553 -1.8019 -1.7359 -1.4363 -1.3604 -0.9678 -0.9361 -0.7256 -0.7105 -0.4455 -0.4120 -0.2524 -0.2157 1.8791 1.8825 2.0489 2.0538 2.2253 2.2337 2.3937 2.4020 2.8277 2.8343 2.9150 2.9268 3.0874 3.1005 3.3118 3.3162 3.3721 3.3809 3.4609 3.4663 3.8109 3.8175 3.8694 3.8800 7.7595 8.0192 8.3190 8.5899 9.1892 9.3065 9.5964 9.7067 9.7802 9.8880 9.9804 10.0043 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): -38.6457 -38.6457 -38.6070 -38.6070 -15.9283 -15.9241 -15.6745 -15.6706 -13.3014 -13.3010 -13.2090 -13.2088 -13.0144 -13.0138 -12.9086 -12.9080 -6.5618 -6.5505 -6.0069 -5.9996 -1.5209 -1.4743 -1.3296 -1.3127 -1.0637 -0.9921 -0.8466 -0.7915 -0.3238 -0.2272 -0.0202 0.0705 1.6819 1.6885 1.8192 1.8265 2.1501 2.1571 2.2441 2.2505 2.4030 2.4168 2.9102 2.9186 2.9718 2.9798 3.0372 3.0468 3.3441 3.3530 3.5355 3.5445 3.7479 3.7725 3.8895 3.9136 7.9815 8.0346 8.3772 8.4413 9.2180 9.3186 9.5587 9.6115 10.1606 10.3570 10.5437 10.7523 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): -38.6421 -38.6421 -38.6107 -38.6107 -15.9011 -15.8975 -15.6950 -15.6920 -13.2870 -13.2795 -13.1879 -13.1795 -13.0478 -13.0408 -12.9363 -12.9313 -6.5189 -6.5097 -6.0700 -6.0634 -1.6159 -1.4436 -1.3252 -1.2247 -1.0893 -0.9258 -0.7843 -0.7219 -0.4030 -0.2819 -0.1446 -0.0353 1.7458 1.7503 1.8517 1.8609 2.1377 2.1450 2.3869 2.3957 2.4038 2.4131 2.8206 2.8301 2.9589 2.9649 3.1214 3.1301 3.3647 3.3733 3.4900 3.5014 3.7271 3.7497 3.8440 3.8670 7.9598 8.1569 8.5519 8.6747 9.1383 9.3551 9.4667 9.5690 10.1718 10.3419 10.4584 10.6287 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): -38.6324 -38.6324 -38.6204 -38.6204 -15.8319 -15.8301 -15.7523 -15.7516 -13.2369 -13.2226 -13.1715 -13.1421 -13.0912 -13.0643 -13.0067 -12.9955 -6.3959 -6.3913 -6.2244 -6.2203 -1.6091 -1.5068 -1.3111 -1.2356 -0.9776 -0.8346 -0.6576 -0.5814 -0.4847 -0.4128 -0.3533 -0.2541 1.8118 1.8194 1.9076 1.9159 2.1580 2.1666 2.3703 2.3794 2.6288 2.6438 2.7460 2.7597 2.9838 2.9885 3.2282 3.2305 3.3278 3.3396 3.3994 3.4039 3.7118 3.7232 3.7560 3.7633 8.1925 8.3822 8.6671 8.8243 9.1209 9.2527 9.5182 9.5783 10.2111 10.2677 10.3122 10.3784 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): -38.6457 -38.6457 -38.6070 -38.6070 -15.9615 -15.9564 -15.6519 -15.6472 -13.3179 -13.3124 -13.1630 -13.1511 -12.9780 -12.9718 -12.9579 -12.9542 -6.6448 -6.6306 -5.9652 -5.9572 -1.5760 -1.5189 -1.3473 -1.1874 -0.9650 -0.9218 -0.8090 -0.7474 -0.5306 -0.3422 -0.0641 0.0178 1.6908 1.6967 1.7642 1.7657 2.2173 2.2223 2.3774 2.3836 2.5837 2.5964 2.7364 2.7476 2.9528 2.9652 3.1726 3.1890 3.2122 3.2222 3.4199 3.4256 3.8050 3.8199 3.9384 3.9663 7.9263 8.0082 8.4496 8.6015 9.1162 9.2714 9.6446 9.7203 10.0101 10.1625 10.5788 10.7626 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): -38.6420 -38.6420 -38.6107 -38.6107 -15.9298 -15.9254 -15.6785 -15.6750 -13.2907 -13.2852 -13.1512 -13.1421 -13.0109 -13.0093 -12.9709 -12.9662 -6.5889 -6.5773 -6.0405 -6.0331 -1.6616 -1.5473 -1.2597 -1.1943 -1.0090 -0.9173 -0.7501 -0.6524 -0.5412 -0.3816 -0.1721 -0.0695 1.7707 1.7770 1.8319 1.8366 2.1486 2.1539 2.4443 2.4545 2.6151 2.6273 2.7320 2.7386 2.9909 3.0048 3.0706 3.0761 3.3357 3.3396 3.4275 3.4319 3.7598 3.7695 3.9138 3.9295 7.8420 8.0329 8.7049 8.9047 9.0437 9.2321 9.5277 9.6425 10.0428 10.1505 10.4660 10.5966 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): -38.6324 -38.6324 -38.6204 -38.6204 -15.8481 -15.8457 -15.7511 -15.7504 -13.2245 -13.2175 -13.1417 -13.1289 -13.0718 -13.0586 -13.0119 -13.0045 -6.4342 -6.4278 -6.2257 -6.2203 -1.6747 -1.5918 -1.3114 -1.2422 -0.9477 -0.9131 -0.6326 -0.5595 -0.4949 -0.4381 -0.3421 -0.2465 1.8795 1.8873 2.0093 2.0201 2.0655 2.0750 2.3178 2.3262 2.7314 2.7405 2.8135 2.8221 3.0720 3.0825 3.1631 3.1723 3.3294 3.3326 3.3595 3.3639 3.7072 3.7154 3.8125 3.8192 8.0670 8.2538 8.6811 8.8669 9.1130 9.2187 9.5434 9.6336 10.1117 10.1331 10.2632 10.3048 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): -38.6457 -38.6457 -38.6070 -38.6070 -15.8519 -15.8487 -15.7335 -15.7304 -13.3883 -13.3843 -13.1395 -13.1233 -13.0166 -13.0135 -12.9508 -12.9462 -6.3782 -6.3702 -6.1192 -6.1131 -1.6342 -1.5879 -1.3835 -1.0619 -1.0280 -0.8830 -0.8351 -0.7851 -0.4452 -0.1628 -0.0459 0.0476 1.6292 1.6308 1.8221 1.8295 2.0576 2.0650 2.2736 2.2770 2.5334 2.5550 2.8173 2.8339 2.9047 2.9141 3.2138 3.2209 3.3908 3.3949 3.4464 3.4516 3.7571 3.7863 3.8323 3.8448 7.7361 7.7693 8.4431 8.6279 9.0358 9.0548 9.6790 9.7234 10.4331 10.6040 10.6807 10.7379 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): -38.6420 -38.6420 -38.6107 -38.6107 -15.8362 -15.8335 -15.7398 -15.7374 -13.3538 -13.3498 -13.1354 -13.1215 -13.0437 -13.0387 -12.9808 -12.9717 -6.3676 -6.3610 -6.1489 -6.1438 -1.6008 -1.5311 -1.3207 -1.1125 -1.0278 -0.8657 -0.7968 -0.7726 -0.4914 -0.2338 -0.1182 -0.0342 1.6550 1.6575 1.9571 1.9666 2.1230 2.1278 2.2187 2.2315 2.5598 2.5737 2.7831 2.7960 2.9370 2.9463 3.2122 3.2194 3.3395 3.3418 3.4284 3.4333 3.6031 3.6096 3.8787 3.8901 7.9228 8.0155 8.5885 8.7560 9.1004 9.1677 9.5496 9.6232 10.3627 10.4836 10.6426 10.6623 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): -38.6324 -38.6324 -38.6204 -38.6204 -15.7987 -15.7975 -15.7615 -15.7607 -13.2658 -13.2611 -13.1511 -13.1388 -13.1002 -13.0804 -13.0315 -13.0198 -6.3179 -6.3149 -6.2290 -6.2268 -1.5045 -1.4423 -1.2078 -1.1339 -1.0782 -0.8774 -0.7822 -0.7346 -0.4682 -0.3178 -0.2879 -0.2103 1.7405 1.7465 1.9019 1.9093 2.2538 2.2689 2.4518 2.4605 2.5724 2.5774 2.7132 2.7258 2.9936 3.0013 3.1353 3.1412 3.2182 3.2235 3.3187 3.3220 3.6215 3.6230 3.7821 3.7886 8.3841 8.4995 8.8701 8.9298 9.1192 9.2417 9.3904 9.4499 10.3000 10.3538 10.4422 10.4713 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 4.6070 ev ! total energy = -269.88854770 Ry Harris-Foulkes estimate = -269.88854771 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -99.43071597 Ry hartree contribution = 77.56581811 Ry xc contribution = -61.39296412 Ry ewald contribution = -186.63068571 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file LiIO3.save init_run : 10.07s CPU 25.62s WALL ( 1 calls) electrons : 274.71s CPU 280.66s WALL ( 1 calls) Called by init_run: wfcinit : 5.44s CPU 9.63s WALL ( 1 calls) potinit : 0.33s CPU 1.87s WALL ( 1 calls) Called by electrons: c_bands : 234.61s CPU 238.42s WALL ( 27 calls) sum_band : 36.36s CPU 36.88s WALL ( 27 calls) v_of_rho : 0.56s CPU 1.51s WALL ( 28 calls) v_h : 0.04s CPU 0.04s WALL ( 28 calls) v_xc : 0.52s CPU 1.01s WALL ( 28 calls) newd : 3.21s CPU 3.53s WALL ( 28 calls) mix_rho : 0.56s CPU 1.49s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.89s WALL ( 825 calls) cegterg : 227.27s CPU 230.89s WALL ( 405 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.82s WALL ( 405 calls) addusdens : 1.14s CPU 1.14s WALL ( 27 calls) Called by *egterg: h_psi : 151.25s CPU 154.03s WALL ( 1246 calls) s_psi : 9.40s CPU 9.44s WALL ( 1246 calls) g_psi : 0.42s CPU 0.41s WALL ( 826 calls) cdiaghg : 28.07s CPU 27.91s WALL ( 1231 calls) cegterg:over : 17.46s CPU 17.29s WALL ( 826 calls) cegterg:upda : 6.63s CPU 6.91s WALL ( 826 calls) cegterg:last : 3.73s CPU 3.87s WALL ( 405 calls) Called by h_psi: h_psi:vloc : 127.15s CPU 128.75s WALL ( 1246 calls) h_psi:vnl : 23.55s CPU 24.53s WALL ( 1246 calls) add_vuspsi : 8.70s CPU 9.17s WALL ( 1246 calls) General routines calbec : 20.58s CPU 21.00s WALL ( 1651 calls) fft : 0.61s CPU 2.34s WALL ( 528 calls) fftw : 141.76s CPU 143.32s WALL ( 331824 calls) Parallel routines fft_scatter : 66.72s CPU 67.99s WALL ( 332352 calls) PWSCF : 4m52.45s CPU 5m39.46s WALL This run was terminated on: 1:29: 9 1Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=