Program PWSCF v.5.1.1 starts on 9Nov2015 at 23: 1:22 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 53 30 8 2041 883 132 Max 54 31 9 2046 911 137 Sum 2569 1481 421 98049 42931 6451 bravais-lattice index = 14 lattice parameter (alat) = 9.9380 a.u. unit-cell volume = 981.5187 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 9.938012 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) 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 K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops. (no inversion) found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 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 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 98049 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 42931 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 222, 76) NL pseudopotentials 0.35 Mb ( 111, 206) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2046) G-vector shells 0.00 Mb ( 500) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 222, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.48 Mb ( 206, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.92462, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 64.3 secs per-process dynamical memory: 46.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 92.0 secs total energy = -377.00639688 Ry Harris-Foulkes estimate = -377.90861404 Ry estimated scf accuracy < 2.07646873 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 3.0 total cpu time spent up to now is 97.5 secs total energy = -377.32382113 Ry Harris-Foulkes estimate = -377.36490442 Ry estimated scf accuracy < 0.13463719 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 6.6 total cpu time spent up to now is 107.4 secs total energy = -377.38618826 Ry Harris-Foulkes estimate = -377.40533213 Ry estimated scf accuracy < 0.08204297 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 117.9 secs total energy = -377.37033209 Ry Harris-Foulkes estimate = -377.38810298 Ry estimated scf accuracy < 0.03919936 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 4.0 total cpu time spent up to now is 125.4 secs total energy = -377.41399891 Ry Harris-Foulkes estimate = -377.41997155 Ry estimated scf accuracy < 0.11009996 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 129.3 secs total energy = -377.39787132 Ry Harris-Foulkes estimate = -377.41413689 Ry estimated scf accuracy < 0.09912785 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 3.0 total cpu time spent up to now is 134.2 secs total energy = -377.37883828 Ry Harris-Foulkes estimate = -377.40035289 Ry estimated scf accuracy < 0.04492061 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 3.4 total cpu time spent up to now is 140.0 secs total energy = -377.38982984 Ry Harris-Foulkes estimate = -377.38939414 Ry estimated scf accuracy < 0.00102927 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 5.7 total cpu time spent up to now is 150.1 secs total energy = -377.38945550 Ry Harris-Foulkes estimate = -377.39082653 Ry estimated scf accuracy < 0.00577128 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 3.0 total cpu time spent up to now is 154.8 secs total energy = -377.38865190 Ry Harris-Foulkes estimate = -377.38966382 Ry estimated scf accuracy < 0.00192202 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 4.0 total cpu time spent up to now is 161.7 secs total energy = -377.38914398 Ry Harris-Foulkes estimate = -377.38921773 Ry estimated scf accuracy < 0.00009798 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 4.0 total cpu time spent up to now is 168.6 secs total energy = -377.38917254 Ry Harris-Foulkes estimate = -377.38922130 Ry estimated scf accuracy < 0.00012520 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 3.0 total cpu time spent up to now is 173.3 secs total energy = -377.38918716 Ry Harris-Foulkes estimate = -377.38918818 Ry estimated scf accuracy < 0.00001136 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 3.0 total cpu time spent up to now is 178.2 secs total energy = -377.38918664 Ry Harris-Foulkes estimate = -377.38918884 Ry estimated scf accuracy < 0.00000461 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 183.8 secs total energy = -377.38918763 Ry Harris-Foulkes estimate = -377.38918772 Ry estimated scf accuracy < 0.00000017 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 3.1 total cpu time spent up to now is 189.7 secs total energy = -377.38918769 Ry Harris-Foulkes estimate = -377.38918771 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 194.1 secs total energy = -377.38918769 Ry Harris-Foulkes estimate = -377.38918770 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 3.2 total cpu time spent up to now is 206.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5377 PWs) bands (ev): -24.0497 -24.0497 -23.7968 -23.7968 -23.7968 -23.7968 -23.7968 -23.7968 -14.5739 -14.5739 -11.0649 -11.0649 -11.0649 -11.0649 -11.0635 -11.0635 -7.9793 -7.9793 -7.7951 -7.7951 -7.7951 -7.7951 -7.4980 -7.4980 -7.4980 -7.4980 -7.4413 -7.4413 -7.2571 -7.2571 -7.1974 -7.1974 -7.1274 -7.1274 -7.1274 -7.1274 -6.9591 -6.9591 -6.9591 -6.9591 -1.8096 -1.8096 0.7856 0.7856 0.7856 0.7856 0.7943 0.7943 3.8019 3.8019 3.8019 3.8019 4.9639 4.9639 4.9993 4.9993 4.9993 4.9993 5.8734 5.8734 5.8938 5.8938 5.8938 5.8938 8.7713 8.7713 10.6429 10.6429 10.9271 10.9271 10.9271 10.9271 11.8029 11.8029 11.8030 11.8031 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 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 0.2000 ( 5334 PWs) bands (ev): -24.0382 -24.0382 -23.8084 -23.8084 -23.7965 -23.7965 -23.7964 -23.7964 -14.5720 -14.5720 -11.0806 -11.0806 -11.0764 -11.0764 -11.0754 -11.0754 -8.0653 -8.0653 -7.7960 -7.7960 -7.7447 -7.7447 -7.5605 -7.5605 -7.5037 -7.5037 -7.4126 -7.4126 -7.2422 -7.2422 -7.1761 -7.1761 -7.1265 -7.1265 -7.0595 -7.0595 -6.9430 -6.9430 -6.9321 -6.9321 -1.7624 -1.7624 0.7756 0.7756 0.7806 0.7806 0.7936 0.7936 3.8043 3.8043 3.8396 3.8396 4.7477 4.7477 4.9986 4.9986 5.0215 5.0215 5.8469 5.8469 5.8643 5.8643 5.8707 5.8707 9.1689 9.1689 10.6040 10.6040 10.9191 10.9191 11.0815 11.0815 11.7903 11.7903 11.8938 11.8940 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 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 0.4000 ( 5354 PWs) bands (ev): -24.0169 -24.0169 -23.8302 -23.8302 -23.7960 -23.7960 -23.7960 -23.7960 -14.5690 -14.5690 -11.1057 -11.1057 -11.0948 -11.0948 -11.0942 -11.0942 -8.1749 -8.1749 -7.7745 -7.7745 -7.6842 -7.6842 -7.6108 -7.6108 -7.5323 -7.5323 -7.3767 -7.3767 -7.2727 -7.2727 -7.1686 -7.1686 -7.1242 -7.1242 -6.9642 -6.9642 -6.8889 -6.8889 -6.8745 -6.8745 -1.6867 -1.6867 0.7594 0.7594 0.7656 0.7656 0.8017 0.8017 3.8082 3.8082 3.9070 3.9070 4.4074 4.4074 5.0384 5.0384 5.0622 5.0622 5.7947 5.7947 5.8090 5.8090 5.8357 5.8357 9.9242 9.9242 10.5247 10.5247 10.8310 10.8310 11.3690 11.3690 11.7491 11.7491 12.1142 12.1144 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 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 0.2000 0.2000 ( 5325 PWs) bands (ev): -24.0279 -24.0279 -23.8095 -23.8095 -23.8045 -23.8045 -23.7970 -23.7970 -14.5720 -14.5719 -11.0976 -11.0963 -11.0907 -11.0902 -11.0854 -11.0843 -8.1062 -8.0956 -7.8087 -7.7727 -7.7587 -7.7007 -7.6037 -7.5605 -7.5511 -7.4545 -7.4515 -7.4036 -7.2304 -7.2046 -7.1623 -7.1229 -7.1169 -7.0853 -7.0779 -7.0271 -6.9616 -6.9484 -6.9043 -6.8675 -1.7243 -1.7239 0.7559 0.7576 0.7746 0.7767 0.8065 0.8070 3.8155 3.8169 3.8652 3.8668 4.7281 4.7304 4.8546 4.8560 5.0208 5.0239 5.8185 5.8219 5.8363 5.8435 5.8523 5.8604 9.4804 9.4816 10.5726 10.5727 10.9645 10.9713 11.0788 11.0881 11.7983 11.8006 11.9789 11.9806 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 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 0.2000 0.4000 ( 5336 PWs) bands (ev): -24.0088 -24.0088 -23.8270 -23.8270 -23.8038 -23.8038 -23.7985 -23.7985 -14.5719 -14.5718 -11.1254 -11.1235 -11.1093 -11.1092 -11.1026 -11.1009 -8.1673 -8.1497 -7.8006 -7.7745 -7.7209 -7.7034 -7.6129 -7.6024 -7.5573 -7.4964 -7.3886 -7.3567 -7.2461 -7.2112 -7.1765 -7.1105 -7.0899 -7.0659 -7.0049 -6.9735 -6.9387 -6.9031 -6.8699 -6.8180 -1.6622 -1.6614 0.7252 0.7256 0.7830 0.7836 0.8153 0.8159 3.8157 3.8165 3.9375 3.9387 4.4621 4.4647 4.8697 4.8712 5.0436 5.0468 5.7726 5.7753 5.7915 5.7986 5.8206 5.8300 10.0418 10.0446 10.5556 10.5571 10.8318 10.8354 11.2314 11.2392 11.9226 11.9245 12.1501 12.1512 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 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 0.4000 0.4000 ( 5340 PWs) bands (ev): -23.9943 -23.9943 -23.8209 -23.8208 -23.8169 -23.8169 -23.8048 -23.8048 -14.5765 -14.5765 -11.1446 -11.1430 -11.1323 -11.1318 -11.1255 -11.1241 -8.1428 -8.1247 -7.8142 -7.8126 -7.7600 -7.7456 -7.6397 -7.6334 -7.4820 -7.4535 -7.3486 -7.3334 -7.1941 -7.1591 -7.1326 -7.0886 -7.0608 -7.0438 -7.0149 -6.9896 -6.9435 -6.9174 -6.8515 -6.8068 -1.6202 -1.6196 0.6719 0.6719 0.8203 0.8208 0.8319 0.8323 3.8097 3.8103 4.0251 4.0261 4.5427 4.5452 4.5919 4.5929 5.0367 5.0394 5.7319 5.7344 5.7457 5.7479 5.8221 5.8257 10.2115 10.2143 10.6301 10.6353 10.9354 10.9400 10.9751 10.9872 12.1512 12.1560 12.2499 12.2527 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 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 0.2000 0.2000 ( 5344 PWs) bands (ev): -24.0188 -24.0188 -23.8112 -23.8112 -23.8042 -23.8042 -23.8042 -23.8042 -14.5735 -14.5735 -11.1056 -11.1056 -11.1055 -11.1053 -11.1031 -11.1031 -8.1172 -8.1172 -7.7858 -7.7609 -7.7609 -7.6920 -7.5750 -7.5750 -7.5742 -7.4349 -7.4349 -7.4235 -7.2086 -7.2086 -7.1307 -7.1307 -7.0916 -7.0671 -7.0671 -7.0418 -6.9628 -6.9546 -6.8550 -6.8550 -1.6939 -1.6939 0.7444 0.7444 0.7938 0.7942 0.7973 0.7973 3.8593 3.8599 3.8599 3.8620 4.7125 4.7125 4.8671 4.8671 4.8848 4.8878 5.8028 5.8028 5.8158 5.8179 5.8476 5.8476 9.7081 9.7081 10.5055 10.5055 11.0006 11.0074 11.0074 11.0155 11.8164 11.8164 12.1510 12.1533 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 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 0.2000 0.4000 ( 5341 PWs) bands (ev): -24.0019 -24.0019 -23.8247 -23.8247 -23.8069 -23.8069 -23.8037 -23.8037 -14.5760 -14.5759 -11.1374 -11.1353 -11.1273 -11.1270 -11.1182 -11.1163 -8.1462 -8.1282 -7.7985 -7.7432 -7.7204 -7.6940 -7.6263 -7.6170 -7.5217 -7.4528 -7.3827 -7.3519 -7.2165 -7.2061 -7.1439 -7.1375 -7.0781 -7.0308 -7.0131 -6.9935 -6.9563 -6.9434 -6.8584 -6.8201 -1.6439 -1.6432 0.7372 0.7373 0.7778 0.7780 0.8162 0.8167 3.8507 3.8516 3.9447 3.9460 4.4994 4.5031 4.8354 4.8376 4.9160 4.9184 5.7675 5.7743 5.7831 5.7847 5.8120 5.8183 10.0883 10.0909 10.4783 10.4794 10.7851 10.7892 11.0557 11.0644 11.9652 11.9656 12.2636 12.2657 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 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 0.4000 0.4000 ( 5361 PWs) bands (ev): -23.9898 -23.9898 -23.8205 -23.8204 -23.8166 -23.8166 -23.8089 -23.8088 -14.5827 -14.5826 -11.1581 -11.1566 -11.1507 -11.1500 -11.1462 -11.1443 -8.0989 -8.0859 -7.7670 -7.7666 -7.7144 -7.7083 -7.6378 -7.6336 -7.4420 -7.4083 -7.3417 -7.3280 -7.1798 -7.1764 -7.1339 -7.1126 -7.0541 -7.0431 -7.0321 -6.9970 -6.9628 -6.9611 -6.8858 -6.8565 -1.6114 -1.6110 0.7154 0.7154 0.8101 0.8103 0.8197 0.8199 3.8711 3.8718 4.0165 4.0174 4.5518 4.5538 4.6016 4.6026 4.8907 4.8933 5.7448 5.7474 5.7587 5.7604 5.8043 5.8077 10.1839 10.1862 10.4261 10.4287 10.6907 10.6946 10.7453 10.7544 12.1016 12.1027 12.4966 12.4996 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 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 = 0.4000 0.4000 0.4000 ( 5358 PWs) bands (ev): -23.9820 -23.9820 -23.8195 -23.8195 -23.8161 -23.8161 -23.8161 -23.8161 -14.5925 -14.5925 -11.1804 -11.1804 -11.1795 -11.1795 -11.1763 -11.1763 -8.0034 -8.0034 -7.6926 -7.6926 -7.6727 -7.6536 -7.6229 -7.6229 -7.3684 -7.3301 -7.3301 -7.3161 -7.1872 -7.1872 -7.1373 -7.1373 -7.0947 -7.0421 -7.0295 -7.0295 -6.9983 -6.9792 -6.9657 -6.9657 -1.5927 -1.5927 0.7798 0.7798 0.7992 0.7992 0.7999 0.8002 4.0030 4.0031 4.0031 4.0044 4.5661 4.5661 4.6178 4.6178 4.6305 4.6329 5.7552 5.7552 5.7690 5.7696 5.7809 5.7809 10.1468 10.1468 10.2586 10.2586 10.4009 10.4043 10.4043 10.4087 12.2963 12.2964 12.6348 12.6364 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 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 8.0711 ev ! total energy = -377.38918769 Ry Harris-Foulkes estimate = -377.38918769 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -141.11803388 Ry hartree contribution = 100.97908997 Ry xc contribution = -80.02169174 Ry ewald contribution = -257.22855204 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file K4CO4.save init_run : 4.98s CPU 25.24s WALL ( 1 calls) electrons : 135.16s CPU 142.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.65s CPU 2.87s WALL ( 1 calls) potinit : 0.39s CPU 2.30s WALL ( 1 calls) Called by electrons: c_bands : 103.24s CPU 105.15s WALL ( 18 calls) sum_band : 18.55s CPU 19.85s WALL ( 18 calls) v_of_rho : 2.57s CPU 4.20s WALL ( 19 calls) v_h : 0.17s CPU 0.33s WALL ( 19 calls) v_xc : 2.39s CPU 3.36s WALL ( 19 calls) newd : 6.92s CPU 7.45s WALL ( 19 calls) mix_rho : 2.26s CPU 4.83s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.18s WALL ( 370 calls) cegterg : 100.01s CPU 101.43s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.36s WALL ( 180 calls) addusdens : 3.18s CPU 3.31s WALL ( 18 calls) Called by *egterg: h_psi : 48.10s CPU 50.08s WALL ( 817 calls) s_psi : 5.40s CPU 5.54s WALL ( 817 calls) g_psi : 0.07s CPU 0.08s WALL ( 627 calls) cdiaghg : 28.59s CPU 28.58s WALL ( 807 calls) cegterg:over : 8.92s CPU 8.74s WALL ( 627 calls) cegterg:upda : 1.52s CPU 1.70s WALL ( 627 calls) cegterg:last : 0.72s CPU 0.77s WALL ( 180 calls) Called by h_psi: h_psi:vloc : 37.05s CPU 37.87s WALL ( 817 calls) h_psi:vnl : 10.99s CPU 12.11s WALL ( 817 calls) add_vuspsi : 4.05s CPU 4.65s WALL ( 817 calls) General routines calbec : 9.80s CPU 10.12s WALL ( 997 calls) fft : 5.19s CPU 7.05s WALL ( 573 calls) ffts : 0.51s CPU 0.51s WALL ( 148 calls) fftw : 44.89s CPU 45.87s WALL ( 172768 calls) interpolate : 1.13s CPU 1.14s WALL ( 148 calls) Parallel routines fft_scatter : 40.70s CPU 41.42s WALL ( 173489 calls) PWSCF : 2m33.25s CPU 3m32.85s WALL This run was terminated on: 23: 4:51 9Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=