Program PWSCF v.5.1.1 starts on 28Nov2015 at 21:39:44 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 2707 2707 385 Max 64 64 18 2716 2716 392 Sum 3067 3067 847 130185 130185 18615 bravais-lattice index = 14 lattice parameter (alat) = 10.4067 a.u. unit-cell volume = 924.3562 (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)= 10.406664 celldm(2)= 1.000000 celldm(3)= 0.947053 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 0.947053 ) 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 1.055908 ) 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 ) ( -0.4735263 ) 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 ) ( -0.4735263 ) 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 ) ( -0.4735263 ) 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 0.2111815), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4223630), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2111815), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4223630), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2111815), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4223630), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2111815), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4223630), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2111815), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4223630), 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: 130185 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 690, 68) NL pseudopotentials 0.76 Mb ( 345, 144) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2716) G-vector shells 0.01 Mb ( 1217) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 690, 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 56.3 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 70.9 secs total energy = -269.11389925 Ry Harris-Foulkes estimate = -270.96557491 Ry estimated scf accuracy < 4.23399161 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-03, avg # of iterations = 2.5 total cpu time spent up to now is 80.4 secs total energy = -269.57680227 Ry Harris-Foulkes estimate = -269.68426907 Ry estimated scf accuracy < 0.24604616 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 3.9 total cpu time spent up to now is 98.7 secs total energy = -269.84884049 Ry Harris-Foulkes estimate = -269.94953803 Ry estimated scf accuracy < 0.27165487 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 1.1 total cpu time spent up to now is 106.7 secs total energy = -269.85444232 Ry Harris-Foulkes estimate = -269.87297325 Ry estimated scf accuracy < 0.05516446 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.85E-05, avg # of iterations = 3.0 total cpu time spent up to now is 120.2 secs total energy = -269.88988571 Ry Harris-Foulkes estimate = -269.89487018 Ry estimated scf accuracy < 0.03131962 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 128.1 secs total energy = -269.87731344 Ry Harris-Foulkes estimate = -269.89006745 Ry estimated scf accuracy < 0.02140716 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-05, avg # of iterations = 3.0 total cpu time spent up to now is 141.5 secs total energy = -269.88458623 Ry Harris-Foulkes estimate = -269.88734575 Ry estimated scf accuracy < 0.00703920 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 151.9 secs total energy = -269.88396582 Ry Harris-Foulkes estimate = -269.88495980 Ry estimated scf accuracy < 0.00167521 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 3.0 total cpu time spent up to now is 167.5 secs total energy = -269.88526760 Ry Harris-Foulkes estimate = -269.88554504 Ry estimated scf accuracy < 0.00120568 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 1.0 total cpu time spent up to now is 175.7 secs total energy = -269.88499711 Ry Harris-Foulkes estimate = -269.88529236 Ry estimated scf accuracy < 0.00057045 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 4.5 total cpu time spent up to now is 190.5 secs total energy = -269.88520822 Ry Harris-Foulkes estimate = -269.88524265 Ry estimated scf accuracy < 0.00009948 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 1.4 total cpu time spent up to now is 199.0 secs total energy = -269.88520127 Ry Harris-Foulkes estimate = -269.88521293 Ry estimated scf accuracy < 0.00002632 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 211.4 secs total energy = -269.88521686 Ry Harris-Foulkes estimate = -269.88521770 Ry estimated scf accuracy < 0.00000571 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 1.1 total cpu time spent up to now is 219.4 secs total energy = -269.88521605 Ry Harris-Foulkes estimate = -269.88521694 Ry estimated scf accuracy < 0.00000405 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 228.1 secs total energy = -269.88521584 Ry Harris-Foulkes estimate = -269.88521631 Ry estimated scf accuracy < 0.00000124 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 238.2 secs total energy = -269.88521625 Ry Harris-Foulkes estimate = -269.88521604 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-11, avg # of iterations = 4.0 total cpu time spent up to now is 253.6 secs total energy = -269.88521615 Ry Harris-Foulkes estimate = -269.88521637 Ry estimated scf accuracy < 0.00000101 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 267.1 secs total energy = -269.88521615 Ry Harris-Foulkes estimate = -269.88521618 Ry estimated scf accuracy < 0.00000036 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-11, avg # of iterations = 1.0 total cpu time spent up to now is 275.0 secs total energy = -269.88521607 Ry Harris-Foulkes estimate = -269.88521615 Ry estimated scf accuracy < 0.00000029 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-11, avg # of iterations = 5.0 total cpu time spent up to now is 289.2 secs total energy = -269.88521609 Ry Harris-Foulkes estimate = -269.88521609 Ry estimated scf accuracy < 0.00000005 Ry iteration # 21 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-11, avg # of iterations = 2.3 total cpu time spent up to now is 298.2 secs total energy = -269.88521607 Ry Harris-Foulkes estimate = -269.88521609 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 4.9 total cpu time spent up to now is 311.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16279 PWs) bands (ev): -38.8261 -38.8261 -38.7903 -38.7903 -16.3223 -16.3223 -15.8292 -15.8292 -13.3432 -13.3432 -13.2742 -13.2742 -13.2738 -13.2738 -13.1980 -13.1980 -7.1143 -7.1143 -6.0900 -6.0900 -1.4717 -1.4717 -1.3358 -1.3358 -1.0687 -1.0687 -0.9150 -0.9150 -0.8146 -0.8146 -0.7796 -0.7796 1.7117 1.7117 1.7234 1.7234 2.0764 2.0764 2.0859 2.0859 2.4300 2.4300 2.7717 2.7717 2.9100 2.9100 2.9287 2.9287 3.2523 3.2523 3.2675 3.2675 3.6081 3.6081 3.6980 3.6980 8.2346 8.2346 8.5687 8.5687 8.6769 8.6769 9.3276 9.3276 9.6607 9.6607 9.9954 9.9954 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 0.2112 ( 16298 PWs) bands (ev): -38.8227 -38.8227 -38.7937 -38.7937 -16.2778 -16.2778 -15.8791 -15.8791 -13.3651 -13.3100 -13.3059 -13.2933 -13.2492 -13.2378 -13.2326 -13.1756 -7.0214 -7.0213 -6.1921 -6.1919 -1.7866 -1.6407 -1.4240 -1.2438 -1.2172 -1.2043 -0.9720 -0.9184 -0.8091 -0.7211 -0.6515 -0.5225 1.6317 1.6385 1.9136 1.9273 1.9845 1.9892 2.2548 2.2647 2.4952 2.4969 2.8662 2.8687 2.9003 2.9211 3.0077 3.0227 3.2653 3.2790 3.2813 3.2916 3.5637 3.5643 3.6986 3.7031 7.7436 8.1713 8.4862 8.6779 8.6894 8.9217 9.0750 9.1609 9.5453 9.7323 9.7626 9.8809 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 0.4224 ( 16364 PWs) bands (ev): -38.8138 -38.8138 -38.8027 -38.8027 -16.1589 -16.1589 -16.0068 -16.0067 -13.3648 -13.3439 -13.2901 -13.2680 -13.2671 -13.2462 -13.1995 -13.1755 -6.7731 -6.7730 -6.4560 -6.4558 -1.9626 -1.9032 -1.6035 -1.5251 -1.2022 -1.2002 -1.0160 -1.0108 -0.6808 -0.6157 -0.5225 -0.4489 1.7426 1.7540 1.8363 1.8557 2.2311 2.2345 2.3204 2.3288 2.6834 2.6857 2.8887 2.8890 3.0175 3.0369 3.1647 3.1761 3.2028 3.2190 3.2817 3.2922 3.5708 3.5765 3.6665 3.6736 7.5730 7.9356 8.0029 8.3850 8.8804 8.9505 9.0277 9.3341 9.4535 9.4725 9.5081 9.7701 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 = 0.0000 0.2309-0.0000 ( 16281 PWs) bands (ev): -38.8261 -38.8261 -38.7903 -38.7903 -16.2694 -16.2662 -15.8507 -15.8483 -13.4192 -13.4156 -13.3715 -13.3703 -13.2207 -13.2193 -13.1813 -13.1800 -6.9660 -6.9565 -6.0899 -6.0867 -1.6392 -1.5280 -1.4154 -1.3288 -1.1752 -1.0611 -0.9665 -0.9478 -0.7416 -0.6955 -0.5382 -0.5199 1.6059 1.6082 1.6429 1.6460 2.1566 2.1608 2.2697 2.2876 2.4981 2.5096 2.5825 2.6039 2.7471 2.7548 2.8773 2.8817 2.9854 2.9915 3.2470 3.2494 3.6698 3.6831 3.7329 3.7486 8.0598 8.1838 8.4404 8.5179 8.9189 9.0203 9.3209 9.4292 9.5793 9.5880 10.1083 10.2606 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 0.2112 ( 16305 PWs) bands (ev): -38.8227 -38.8227 -38.7937 -38.7937 -16.2303 -16.2274 -15.8911 -15.8895 -13.4186 -13.4038 -13.3540 -13.3399 -13.2531 -13.2395 -13.1919 -13.1786 -6.8883 -6.8803 -6.1807 -6.1770 -1.8114 -1.6885 -1.4147 -1.3046 -1.2166 -1.1185 -0.9345 -0.8596 -0.7458 -0.6595 -0.5503 -0.4956 1.5884 1.5988 1.7946 1.8047 2.0676 2.0766 2.2696 2.2780 2.5622 2.5740 2.6564 2.6631 2.7557 2.7645 2.9349 2.9368 3.0951 3.0981 3.2633 3.2656 3.6610 3.6717 3.6967 3.7062 7.7272 8.0359 8.6133 8.7397 8.9250 9.0695 9.1385 9.2755 9.5360 9.7279 9.9356 10.0361 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 0.4224 ( 16321 PWs) bands (ev): -38.8138 -38.8138 -38.8027 -38.8027 -16.1266 -16.1249 -15.9964 -15.9963 -13.3946 -13.3808 -13.3259 -13.3058 -13.2798 -13.2766 -13.2137 -13.2044 -6.6797 -6.6744 -6.4103 -6.4060 -1.9147 -1.8526 -1.5504 -1.4819 -1.1686 -1.1433 -0.9197 -0.8884 -0.6754 -0.6391 -0.4932 -0.4611 1.7163 1.7196 1.8830 1.8869 2.0271 2.0350 2.1897 2.1972 2.6654 2.6708 2.7447 2.7545 2.8981 2.9078 3.1013 3.1040 3.1597 3.1681 3.2287 3.2334 3.5986 3.6054 3.6455 3.6539 7.7086 7.9653 8.2390 8.5077 8.9657 9.0774 9.3475 9.4635 9.5301 9.6103 9.6943 9.7401 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 ( 16315 PWs) bands (ev): -38.8261 -38.8261 -38.7903 -38.7903 -16.1470 -16.1431 -15.9189 -15.9155 -13.5249 -13.5242 -13.4254 -13.4252 -13.2520 -13.2515 -13.1467 -13.1460 -6.6445 -6.6343 -6.1676 -6.1616 -1.6746 -1.6138 -1.5030 -1.4745 -1.2042 -1.1411 -1.0110 -0.9817 -0.5501 -0.4760 -0.2470 -0.1866 1.5151 1.5210 1.6493 1.6569 1.9636 1.9691 2.0554 2.0647 2.1841 2.2002 2.6948 2.7010 2.7721 2.7799 2.8352 2.8452 3.1730 3.1824 3.3266 3.3369 3.5313 3.5536 3.6703 3.6928 7.8786 7.9313 8.2917 8.3615 9.0449 9.1453 9.3722 9.4295 9.9130 10.0978 10.2604 10.4592 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 0.2112 ( 16304 PWs) bands (ev): -38.8227 -38.8227 -38.7937 -38.7937 -16.1227 -16.1194 -15.9375 -15.9350 -13.5098 -13.5030 -13.4078 -13.3990 -13.2817 -13.2747 -13.1723 -13.1680 -6.6077 -6.5993 -6.2215 -6.2162 -1.7542 -1.6020 -1.4826 -1.4178 -1.2451 -1.0896 -0.9475 -0.8993 -0.6206 -0.5237 -0.3576 -0.2784 1.5825 1.5875 1.6745 1.6845 1.9630 1.9695 2.1697 2.1727 2.1916 2.1972 2.6179 2.6252 2.7619 2.7674 2.9155 2.9236 3.1793 3.1888 3.2928 3.3049 3.5111 3.5329 3.6291 3.6507 7.8754 8.0651 8.4278 8.5609 8.9728 9.1788 9.2783 9.3815 9.9203 10.0845 10.1782 10.3422 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 0.4224 ( 16333 PWs) bands (ev): -38.8138 -38.8138 -38.8027 -38.8027 -16.0609 -16.0592 -15.9895 -15.9889 -13.4607 -13.4476 -13.3988 -13.3735 -13.3133 -13.2909 -13.2372 -13.2273 -6.5018 -6.4974 -6.3541 -6.3506 -1.7540 -1.6715 -1.4735 -1.4219 -1.1530 -1.0196 -0.8371 -0.7606 -0.6850 -0.6297 -0.5586 -0.4724 1.6508 1.6581 1.7446 1.7528 1.9591 1.9669 2.1612 2.1698 2.3904 2.4049 2.5246 2.5373 2.8120 2.8151 3.0121 3.0152 3.1443 3.1520 3.2081 3.2114 3.5027 3.5143 3.5507 3.5571 8.0983 8.2806 8.5330 8.6888 8.9486 9.0794 9.3194 9.3815 9.9520 10.0051 10.0436 10.1072 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 ( 16335 PWs) bands (ev): -38.8261 -38.8261 -38.7903 -38.7903 -16.1775 -16.1728 -15.8994 -15.8955 -13.5366 -13.5313 -13.3858 -13.3755 -13.2113 -13.2067 -13.1960 -13.1932 -6.7222 -6.7094 -6.1362 -6.1299 -1.7362 -1.6606 -1.4839 -1.3503 -1.1097 -1.0635 -1.0230 -0.9471 -0.7424 -0.5570 -0.2967 -0.2413 1.5278 1.5328 1.5997 1.6013 2.0362 2.0429 2.1594 2.1654 2.3755 2.3908 2.5380 2.5489 2.7743 2.7852 2.9680 2.9883 3.0525 3.0579 3.1959 3.2029 3.5746 3.5888 3.7148 3.7428 7.8291 7.9119 8.3463 8.4896 8.9678 9.1201 9.4385 9.5261 9.7724 9.9212 10.2739 10.4532 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 0.2112 ( 16317 PWs) bands (ev): -38.8227 -38.8227 -38.7938 -38.7938 -16.1491 -16.1450 -15.9235 -15.9205 -13.5110 -13.5056 -13.3755 -13.3672 -13.2424 -13.2411 -13.2068 -13.2032 -6.6740 -6.6634 -6.2005 -6.1947 -1.8025 -1.6918 -1.4131 -1.3611 -1.1848 -1.0882 -0.9306 -0.8436 -0.7506 -0.5924 -0.3954 -0.3165 1.6054 1.6108 1.6588 1.6630 1.9726 1.9788 2.2201 2.2300 2.4208 2.4306 2.5274 2.5347 2.7976 2.8075 2.8950 2.9051 3.1417 3.1459 3.2085 3.2147 3.5380 3.5469 3.6915 3.7082 7.7701 7.9580 8.5564 8.7580 8.8948 9.0846 9.3274 9.4480 9.7984 9.8981 10.1727 10.2971 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 0.4224 ( 16310 PWs) bands (ev): -38.8138 -38.8138 -38.8027 -38.8027 -16.0759 -16.0738 -15.9889 -15.9884 -13.4487 -13.4417 -13.3692 -13.3575 -13.2978 -13.2874 -13.2413 -13.2359 -6.5401 -6.5340 -6.3597 -6.3551 -1.8147 -1.7443 -1.4580 -1.4011 -1.1474 -1.1036 -0.8102 -0.7498 -0.6966 -0.6453 -0.5630 -0.4734 1.7171 1.7245 1.8348 1.8485 1.8734 1.8873 2.1110 2.1185 2.5285 2.5363 2.5966 2.6038 2.8690 2.8760 2.9946 2.9992 3.0911 3.0943 3.1770 3.1803 3.4986 3.5064 3.6009 3.6076 7.9883 8.1700 8.5648 8.7447 8.9237 9.0307 9.3331 9.4277 9.8516 9.8698 9.9883 10.0279 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 ( 16317 PWs) bands (ev): -38.8261 -38.8261 -38.7903 -38.7903 -16.0772 -16.0743 -15.9706 -15.9680 -13.6044 -13.6007 -13.3636 -13.3491 -13.2523 -13.2491 -13.1899 -13.1852 -6.4768 -6.4699 -6.2548 -6.2498 -1.7809 -1.7457 -1.5176 -1.2324 -1.1926 -1.0433 -1.0111 -0.9872 -0.6715 -0.3850 -0.2742 -0.1823 1.4558 1.4573 1.6403 1.6473 1.8580 1.8641 2.0889 2.0917 2.3229 2.3459 2.6156 2.6318 2.6919 2.7015 2.9964 3.0041 3.1815 3.1845 3.2312 3.2358 3.5543 3.5787 3.6299 3.6400 7.6699 7.7031 8.3561 8.5321 8.9092 8.9241 9.4632 9.5099 10.1732 10.3352 10.4080 10.4593 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 0.2112 ( 16325 PWs) bands (ev): -38.8227 -38.8227 -38.7938 -38.7938 -16.0633 -16.0610 -15.9767 -15.9746 -13.5723 -13.5687 -13.3597 -13.3475 -13.2785 -13.2727 -13.2150 -13.2066 -6.4676 -6.4620 -6.2813 -6.2771 -1.7542 -1.6961 -1.4616 -1.2782 -1.2205 -1.0150 -0.9846 -0.9651 -0.7078 -0.4577 -0.3338 -0.2552 1.4887 1.4907 1.7682 1.7771 1.9484 1.9535 2.0150 2.0291 2.3411 2.3555 2.5686 2.5812 2.7187 2.7280 3.0021 3.0097 3.1333 3.1359 3.2350 3.2397 3.4049 3.4107 3.6694 3.6800 7.8467 7.9332 8.4801 8.6400 8.9589 9.0244 9.3483 9.4185 10.1021 10.2177 10.3666 10.3894 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 0.4224 ( 16316 PWs) bands (ev): -38.8137 -38.8137 -38.8027 -38.8027 -16.0302 -16.0292 -15.9968 -15.9962 -13.4909 -13.4868 -13.3800 -13.3700 -13.3246 -13.3090 -13.2560 -13.2468 -6.4258 -6.4232 -6.3506 -6.3487 -1.6746 -1.6269 -1.3794 -1.3246 -1.2397 -1.0655 -0.9409 -0.9189 -0.6688 -0.5253 -0.4970 -0.4174 1.5854 1.5904 1.7471 1.7540 2.0514 2.0669 2.2254 2.2345 2.3495 2.3542 2.4773 2.4899 2.7785 2.7857 2.9233 2.9276 3.0473 3.0515 3.1355 3.1371 3.4241 3.4257 3.5809 3.5871 8.2742 8.3815 8.7203 8.7834 8.9654 9.0775 9.2144 9.2702 10.0406 10.0929 10.1747 10.2064 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 4.3190 ev ! total energy = -269.88521608 Ry Harris-Foulkes estimate = -269.88521608 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.24235520 Ry hartree contribution = 79.06780975 Ry xc contribution = -61.39127886 Ry ewald contribution = -184.31939178 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file LiIO3.save init_run : 5.83s CPU 27.88s WALL ( 1 calls) electrons : 249.16s CPU 255.51s WALL ( 1 calls) Called by init_run: wfcinit : 3.80s CPU 6.04s WALL ( 1 calls) potinit : 0.36s CPU 2.69s WALL ( 1 calls) Called by electrons: c_bands : 215.52s CPU 218.56s WALL ( 22 calls) sum_band : 30.05s CPU 31.23s WALL ( 22 calls) v_of_rho : 0.43s CPU 1.67s WALL ( 23 calls) v_h : 0.03s CPU 0.04s WALL ( 23 calls) v_xc : 0.40s CPU 1.02s WALL ( 23 calls) newd : 2.31s CPU 3.29s WALL ( 23 calls) mix_rho : 0.66s CPU 1.73s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.68s WALL ( 675 calls) cegterg : 209.14s CPU 212.03s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.69s WALL ( 330 calls) addusdens : 1.04s CPU 1.07s WALL ( 22 calls) Called by *egterg: h_psi : 130.53s CPU 132.11s WALL ( 1210 calls) s_psi : 8.44s CPU 8.57s WALL ( 1210 calls) g_psi : 0.39s CPU 0.40s WALL ( 865 calls) cdiaghg : 32.39s CPU 32.39s WALL ( 1195 calls) cegterg:over : 17.10s CPU 16.88s WALL ( 865 calls) cegterg:upda : 6.74s CPU 7.01s WALL ( 865 calls) cegterg:last : 3.52s CPU 3.62s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 108.70s CPU 109.50s WALL ( 1210 calls) h_psi:vnl : 21.26s CPU 21.95s WALL ( 1210 calls) add_vuspsi : 7.74s CPU 8.18s WALL ( 1210 calls) General routines calbec : 18.42s CPU 18.51s WALL ( 1540 calls) fft : 0.85s CPU 2.53s WALL ( 433 calls) fftw : 121.31s CPU 121.03s WALL ( 284716 calls) Parallel routines fft_scatter : 54.77s CPU 54.54s WALL ( 285149 calls) PWSCF : 4m22.58s CPU 5m26.25s WALL This run was terminated on: 21:45: 7 28Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=