Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:54 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 27 8 1273 574 95 Max 47 28 9 1278 589 99 Sum 1687 1003 301 45911 20875 3479 bravais-lattice index = 14 lattice parameter (alat) = 9.4193 a.u. unit-cell volume = 590.9320 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.419276 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for K read from file: /users/gautes/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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 45911 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 20875 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 156, 24) NL pseudopotentials 0.08 Mb ( 78, 68) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1274) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 156, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.98109, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 33.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 7.1 total cpu time spent up to now is 7.1 secs total energy = -92.37285431 Ry Harris-Foulkes estimate = -92.38368792 Ry estimated scf accuracy < 0.02315783 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 3.0 total cpu time spent up to now is 8.5 secs total energy = -92.37835048 Ry Harris-Foulkes estimate = -92.37976788 Ry estimated scf accuracy < 0.00322819 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9.9 secs total energy = -92.37918877 Ry Harris-Foulkes estimate = -92.37906888 Ry estimated scf accuracy < 0.00014951 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-07, avg # of iterations = 5.3 total cpu time spent up to now is 11.7 secs total energy = -92.37922074 Ry Harris-Foulkes estimate = -92.37921925 Ry estimated scf accuracy < 0.00000251 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.6 total cpu time spent up to now is 13.0 secs total energy = -92.37922184 Ry Harris-Foulkes estimate = -92.37922138 Ry estimated scf accuracy < 0.00000027 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.2 total cpu time spent up to now is 14.3 secs total energy = -92.37922198 Ry Harris-Foulkes estimate = -92.37922200 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 15.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2685 PWs) bands (ev): -27.0743 -27.0743 -10.7434 -10.7434 -10.4775 -10.4775 -10.4775 -10.4775 -9.0808 -9.0808 0.7024 0.7024 1.7274 1.7274 1.7274 1.7274 5.3869 5.3869 7.8976 7.8976 7.8976 7.8976 7.9134 7.9134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 2644 PWs) bands (ev): -27.0737 -27.0737 -10.7575 -10.7575 -10.5065 -10.5065 -10.4782 -10.4782 -9.0055 -9.0055 0.5143 0.5143 1.4044 1.4044 1.6267 1.6267 6.0149 6.0149 7.8258 7.8258 8.1928 8.1929 8.2028 8.2029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 2617 PWs) bands (ev): -27.0725 -27.0725 -10.7911 -10.7911 -10.5495 -10.5495 -10.4795 -10.4795 -8.8625 -8.8625 0.0922 0.0922 1.0235 1.0235 1.4419 1.4419 6.7663 6.7663 8.4404 8.4404 8.9056 8.9056 8.9189 8.9190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2608 PWs) bands (ev): -27.0719 -27.0719 -10.8102 -10.8102 -10.5652 -10.5652 -10.4802 -10.4802 -8.7935 -8.7935 -0.1224 -0.1224 0.8972 0.8972 1.3564 1.3564 6.9343 6.9343 9.1260 9.1260 9.5707 9.5707 9.5855 9.5855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 2644 PWs) bands (ev): -27.0737 -27.0737 -10.7575 -10.7575 -10.5065 -10.5065 -10.4782 -10.4782 -9.0055 -9.0055 0.5143 0.5143 1.4044 1.4044 1.6267 1.6267 6.0149 6.0149 7.8258 7.8258 8.1929 8.1929 8.2028 8.2028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 2637 PWs) bands (ev): -27.0735 -27.0735 -10.7587 -10.7587 -10.5067 -10.5067 -10.4822 -10.4822 -8.9960 -8.9960 0.4733 0.4733 1.3533 1.3533 1.6063 1.6063 6.1562 6.1562 7.3274 7.3274 8.5418 8.5418 8.5815 8.5815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 2616 PWs) bands (ev): -27.0725 -27.0725 -10.7779 -10.7779 -10.5350 -10.5350 -10.4848 -10.4848 -8.9056 -8.9056 0.2015 0.2015 1.0728 1.0728 1.4370 1.4370 6.8686 6.8686 7.3864 7.3864 9.0701 9.0701 9.1126 9.1126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 2616 PWs) bands (ev): -27.0718 -27.0718 -10.7968 -10.7968 -10.5557 -10.5557 -10.4868 -10.4868 -8.8270 -8.8270 -0.0152 -0.0152 0.8777 0.8777 1.2892 1.2892 7.1764 7.1764 8.4541 8.4541 9.0167 9.0167 9.6723 9.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 2617 PWs) bands (ev): -27.0720 -27.0720 -10.7946 -10.7946 -10.5540 -10.5540 -10.4862 -10.4862 -8.8356 -8.8356 0.0245 0.0245 0.9068 0.9068 1.3069 1.3069 7.2721 7.2721 8.3712 8.3712 8.8278 8.8279 9.2191 9.2191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 2631 PWs) bands (ev): -27.0729 -27.0729 -10.7744 -10.7744 -10.5313 -10.5313 -10.4821 -10.4821 -8.9237 -8.9237 0.2826 0.2826 1.1455 1.1455 1.4781 1.4781 6.7374 6.7374 7.6640 7.6640 8.4663 8.4663 8.7685 8.7686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 2617 PWs) bands (ev): -27.0725 -27.0725 -10.7911 -10.7911 -10.5495 -10.5495 -10.4795 -10.4795 -8.8625 -8.8625 0.0922 0.0922 1.0235 1.0235 1.4419 1.4419 6.7663 6.7663 8.4404 8.4404 8.9056 8.9056 8.9189 8.9190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 2616 PWs) bands (ev): -27.0725 -27.0725 -10.7779 -10.7779 -10.5350 -10.5350 -10.4848 -10.4848 -8.9056 -8.9056 0.2015 0.2015 1.0728 1.0728 1.4370 1.4370 6.8686 6.8686 7.3864 7.3864 9.0701 9.0701 9.1126 9.1126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 2626 PWs) bands (ev): -27.0720 -27.0720 -10.7724 -10.7724 -10.5243 -10.5243 -10.4918 -10.4918 -8.9234 -8.9234 0.1644 0.1644 1.0369 1.0369 1.4088 1.4088 6.5994 6.5994 7.1266 7.1266 9.2480 9.2480 9.4761 9.4762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 2618 PWs) bands (ev): -27.0715 -27.0715 -10.7768 -10.7768 -10.5284 -10.5284 -10.4981 -10.4981 -8.8969 -8.8969 0.1099 0.1099 0.9160 0.9160 1.2599 1.2599 6.7304 6.7304 7.6538 7.6538 9.1631 9.1632 9.6167 9.6167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 2612 PWs) bands (ev): -27.0714 -27.0714 -10.7857 -10.7857 -10.5435 -10.5435 -10.4977 -10.4977 -8.8523 -8.8523 0.0808 0.0808 0.8135 0.8135 1.1857 1.1857 7.3916 7.3916 8.4038 8.4038 8.6213 8.6213 9.6487 9.6487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 2617 PWs) bands (ev): -27.0720 -27.0720 -10.7946 -10.7946 -10.5540 -10.5540 -10.4862 -10.4862 -8.8356 -8.8356 0.0245 0.0245 0.9068 0.9068 1.3069 1.3069 7.2721 7.2721 8.3712 8.3712 8.8278 8.8279 9.2190 9.2191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 2608 PWs) bands (ev): -27.0719 -27.0719 -10.8102 -10.8102 -10.5652 -10.5652 -10.4802 -10.4802 -8.7935 -8.7935 -0.1224 -0.1224 0.8972 0.8972 1.3564 1.3564 6.9343 6.9343 9.1260 9.1260 9.5708 9.5708 9.5855 9.5856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 2616 PWs) bands (ev): -27.0718 -27.0718 -10.7968 -10.7968 -10.5557 -10.5557 -10.4868 -10.4868 -8.8270 -8.8270 -0.0152 -0.0152 0.8777 0.8777 1.2892 1.2892 7.1764 7.1764 8.4541 8.4541 9.0167 9.0167 9.6723 9.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 2618 PWs) bands (ev): -27.0715 -27.0715 -10.7768 -10.7768 -10.5284 -10.5284 -10.4981 -10.4981 -8.8969 -8.8969 0.1099 0.1099 0.9160 0.9160 1.2599 1.2599 6.7304 6.7304 7.6538 7.6538 9.1631 9.1631 9.6167 9.6167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 2586 PWs) bands (ev): -27.0712 -27.0712 -10.7702 -10.7702 -10.5162 -10.5162 -10.4967 -10.4967 -8.9337 -8.9337 0.1131 0.1131 0.9646 0.9646 1.3272 1.3272 6.3271 6.3271 7.1897 7.1897 9.5144 9.5144 10.2259 10.2259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 2616 PWs) bands (ev): -27.0725 -27.0725 -10.7779 -10.7779 -10.5350 -10.5350 -10.4848 -10.4848 -8.9056 -8.9056 0.2015 0.2015 1.0728 1.0728 1.4370 1.4370 6.8686 6.8686 7.3864 7.3864 9.0701 9.0701 9.1126 9.1126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2631 PWs) bands (ev): -27.0729 -27.0729 -10.7744 -10.7744 -10.5313 -10.5313 -10.4821 -10.4821 -8.9237 -8.9237 0.2826 0.2826 1.1455 1.1455 1.4781 1.4781 6.7374 6.7374 7.6640 7.6640 8.4663 8.4663 8.7685 8.7686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 2626 PWs) bands (ev): -27.0718 -27.0718 -10.7835 -10.7835 -10.5410 -10.5410 -10.4927 -10.4927 -8.8700 -8.8700 0.0993 0.0993 0.9276 0.9276 1.2656 1.2656 7.2831 7.2831 7.7030 7.7030 8.6781 8.6781 9.8215 9.8216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 2614 PWs) bands (ev): -27.0714 -27.0714 -10.7858 -10.7858 -10.5428 -10.5428 -10.4984 -10.4984 -8.8523 -8.8523 0.0745 0.0745 0.8480 0.8480 1.1549 1.1549 7.6705 7.6705 8.0180 8.0180 8.4601 8.4601 9.6805 9.6805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 2616 PWs) bands (ev): -27.0718 -27.0718 -10.7968 -10.7968 -10.5557 -10.5557 -10.4868 -10.4868 -8.8270 -8.8270 -0.0152 -0.0152 0.8777 0.8777 1.2892 1.2892 7.1764 7.1764 8.4541 8.4541 9.0167 9.0167 9.6723 9.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 2617 PWs) bands (ev): -27.0720 -27.0720 -10.7946 -10.7946 -10.5540 -10.5540 -10.4862 -10.4862 -8.8356 -8.8356 0.0245 0.0245 0.9068 0.9068 1.3069 1.3069 7.2721 7.2721 8.3712 8.3712 8.8278 8.8278 9.2190 9.2191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 2626 PWs) bands (ev): -27.0718 -27.0718 -10.7835 -10.7835 -10.5410 -10.5410 -10.4927 -10.4927 -8.8700 -8.8700 0.0993 0.0993 0.9276 0.9276 1.2656 1.2656 7.2831 7.2831 7.7030 7.7030 8.6781 8.6781 9.8215 9.8226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 2618 PWs) bands (ev): -27.0715 -27.0715 -10.7768 -10.7768 -10.5284 -10.5284 -10.4981 -10.4981 -8.8969 -8.8969 0.1099 0.1099 0.9160 0.9160 1.2599 1.2599 6.7304 6.7304 7.6538 7.6538 9.1630 9.1630 9.6167 9.6167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 2614 PWs) bands (ev): -27.0713 -27.0713 -10.7769 -10.7769 -10.5218 -10.5218 -10.5097 -10.5097 -8.8879 -8.8879 0.1236 0.1236 0.9091 0.9091 1.1201 1.1201 7.0660 7.0660 7.8168 7.8168 8.8274 8.8274 9.7536 9.7536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 2614 PWs) bands (ev): -27.0714 -27.0714 -10.7858 -10.7858 -10.5428 -10.5428 -10.4984 -10.4984 -8.8523 -8.8523 0.0745 0.0745 0.8480 0.8480 1.1549 1.1549 7.6705 7.6705 8.0180 8.0180 8.4601 8.4601 9.6805 9.6805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 2612 PWs) bands (ev): -27.0714 -27.0714 -10.7857 -10.7857 -10.5435 -10.5435 -10.4977 -10.4977 -8.8523 -8.8523 0.0808 0.0808 0.8135 0.8135 1.1857 1.1857 7.3916 7.3916 8.4038 8.4038 8.6213 8.6213 9.6487 9.6487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 2614 PWs) bands (ev): -27.0714 -27.0714 -10.7858 -10.7858 -10.5428 -10.5428 -10.4984 -10.4984 -8.8523 -8.8523 0.0745 0.0745 0.8480 0.8480 1.1549 1.1549 7.6705 7.6705 8.0180 8.0180 8.4601 8.4601 9.6805 9.6805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.2491 ev ! total energy = -92.37922199 Ry Harris-Foulkes estimate = -92.37922199 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -29.38212070 Ry hartree contribution = 19.16616943 Ry xc contribution = -27.11141957 Ry ewald contribution = -55.05185115 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file KI.save init_run : 1.11s CPU 1.17s WALL ( 1 calls) electrons : 12.04s CPU 12.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.35s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 9.76s CPU 10.01s WALL ( 8 calls) sum_band : 1.89s CPU 1.91s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.36s CPU 0.37s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 544 calls) cegterg : 9.38s CPU 9.55s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.51s CPU 0.50s WALL ( 256 calls) addusdens : 0.26s CPU 0.26s WALL ( 8 calls) Called by *egterg: h_psi : 6.13s CPU 6.20s WALL ( 1327 calls) s_psi : 0.16s CPU 0.18s WALL ( 1327 calls) g_psi : 0.02s CPU 0.01s WALL ( 1039 calls) cdiaghg : 2.83s CPU 2.93s WALL ( 1263 calls) cegterg:over : 0.16s CPU 0.18s WALL ( 1039 calls) cegterg:upda : 0.18s CPU 0.15s WALL ( 1039 calls) cegterg:last : 0.05s CPU 0.05s WALL ( 256 calls) cdiaghg:chol : 0.13s CPU 0.16s WALL ( 1263 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1263 calls) cdiaghg:para : 0.20s CPU 0.21s WALL ( 2526 calls) Called by h_psi: h_psi:vloc : 5.71s CPU 5.77s WALL ( 1327 calls) h_psi:vnl : 0.42s CPU 0.42s WALL ( 1327 calls) add_vuspsi : 0.19s CPU 0.23s WALL ( 1327 calls) General routines calbec : 0.28s CPU 0.23s WALL ( 1583 calls) fft : 0.04s CPU 0.06s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 6.24s CPU 6.35s WALL ( 83056 calls) interpolate : 0.02s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 2.24s CPU 2.31s WALL ( 83362 calls) PWSCF : 15.42s CPU 20.37s WALL This run was terminated on: 11:18:15 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=