Program PWSCF v.5.4.0 starts on 10Feb2017 at 20:47:43 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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 band group 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 26 26 8 542 542 88 Max 27 27 9 547 547 92 Sum 955 955 295 19609 19609 3227 bravais-lattice index = 14 lattice parameter (alat) = 8.6908 a.u. unit-cell volume = 465.0212 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 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)= 8.690850 celldm(2)= 1.000000 celldm(3)= 0.818004 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 0.818004 ) 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 1.222488 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) ( -1 0 0 ) ( 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( -1 -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 ) ( 0 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) ( 1 0 0 ) ( 0 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. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 28 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 0.2037480), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4074960), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6112440), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.2037480), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.4074960), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.6112440), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.2037480), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.4074960), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.6112440), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.2037480), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.4074960), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.6112440), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.2037480), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.4074960), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.6112440), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.2037480), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.4074960), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.6112440), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.2037480), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.4074960), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.6112440), wk = 0.0092593 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 = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 19609 G-vectors FFT dimensions: ( 40, 40, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 150, 26) NL pseudopotentials 0.08 Mb ( 75, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 544) G-vector shells 0.00 Mb ( 274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 150, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 17.99952, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 5.7 secs total energy = -111.63790653 Ry Harris-Foulkes estimate = -111.84007735 Ry estimated scf accuracy < 0.26752105 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 7.4 secs total energy = -111.69532422 Ry Harris-Foulkes estimate = -111.77508336 Ry estimated scf accuracy < 0.13543368 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.0 secs total energy = -111.73053261 Ry Harris-Foulkes estimate = -111.73232019 Ry estimated scf accuracy < 0.00401440 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 3.7 total cpu time spent up to now is 10.9 secs total energy = -111.73116674 Ry Harris-Foulkes estimate = -111.73122813 Ry estimated scf accuracy < 0.00012994 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 4.0 total cpu time spent up to now is 12.9 secs total energy = -111.73119870 Ry Harris-Foulkes estimate = -111.73120322 Ry estimated scf accuracy < 0.00001361 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-08, avg # of iterations = 2.3 total cpu time spent up to now is 14.4 secs total energy = -111.73120092 Ry Harris-Foulkes estimate = -111.73120100 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.9 total cpu time spent up to now is 16.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2439 PWs) bands (ev): -9.0860 -9.0860 -7.9899 -7.9899 -7.4023 -7.4023 -6.2168 -6.2168 -4.6431 -4.6431 -4.1853 -4.1853 2.3153 2.3153 2.9117 2.9117 6.8440 6.8440 7.3009 7.3009 11.5968 11.5968 11.8244 11.8244 11.9096 11.9096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2037 ( 2463 PWs) bands (ev): -8.8939 -8.8939 -8.1212 -8.1212 -7.5401 -7.5401 -6.2190 -6.2190 -4.6434 -4.6434 -4.1846 -4.1846 2.6893 2.6893 3.3063 3.3063 4.2947 4.2947 8.5889 8.5889 12.0012 12.0012 12.0857 12.0857 13.3926 13.3926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4075 ( 2464 PWs) bands (ev): -8.5491 -8.5491 -8.2766 -8.2766 -7.7993 -7.7993 -6.2027 -6.2027 -4.6432 -4.6432 -4.1829 -4.1829 1.7464 1.7464 3.6541 3.6541 4.1907 4.1907 9.5294 9.5294 11.7121 11.7121 12.0204 12.0204 12.4658 12.4658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6112 ( 2476 PWs) bands (ev): -8.5747 -8.5747 -8.1187 -8.1187 -7.9223 -7.9223 -6.1740 -6.1740 -4.6432 -4.6432 -4.1823 -4.1823 0.7560 0.7560 4.1641 4.1641 4.7171 4.7171 10.2038 10.2038 10.8184 10.8184 11.1237 11.1237 12.7158 12.7159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2452 PWs) bands (ev): -9.0647 -9.0564 -7.9988 -7.9884 -7.4066 -7.4065 -6.1903 -6.1822 -4.6384 -4.6383 -4.1798 -4.1797 1.9668 2.0714 2.6599 2.6848 7.1027 7.2769 7.5715 7.5966 10.9692 10.9978 11.8318 11.9758 12.3448 12.3574 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 0.8094 0.4012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2037 ( 2455 PWs) bands (ev): -8.8756 -8.8624 -8.1315 -8.1176 -7.5448 -7.5448 -6.1935 -6.1887 -4.6385 -4.6384 -4.1790 -4.1790 2.3190 2.4591 3.0346 3.0754 4.4528 4.5503 9.0452 9.1263 11.1965 11.2242 12.4808 12.5027 12.9484 12.9533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.4075 ( 2459 PWs) bands (ev): -8.5592 -8.5193 -8.2835 -8.2459 -7.8049 -7.8049 -6.1845 -6.1830 -4.6386 -4.6385 -4.1776 -4.1776 1.8100 1.8925 3.3616 3.4492 3.9704 3.9791 9.7222 9.7319 10.9753 11.0090 11.5869 11.5883 11.9909 12.0151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6112 ( 2460 PWs) bands (ev): -8.5906 -8.5669 -8.1023 -8.0829 -7.9262 -7.9261 -6.1661 -6.1609 -4.6385 -4.6385 -4.1769 -4.1769 0.8662 0.9008 3.8960 3.9371 4.5042 4.5078 9.3202 9.3503 10.6859 10.6961 11.1724 11.2043 12.3781 12.4215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2450 PWs) bands (ev): -9.0134 -9.0045 -8.0064 -7.9953 -7.4148 -7.4147 -6.1256 -6.1172 -4.6286 -4.6282 -4.1674 -4.1672 1.3537 1.4332 2.4073 2.4280 7.4302 7.4948 8.2970 8.4011 10.3964 10.5189 11.9693 12.2439 13.5555 13.5825 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 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2037 ( 2448 PWs) bands (ev): -8.8256 -8.8112 -8.1394 -8.1242 -7.5547 -7.5546 -6.1344 -6.1294 -4.6290 -4.6287 -4.1669 -4.1668 1.7265 1.8197 2.7915 2.8198 4.7908 4.8565 9.5379 9.5578 10.5842 10.6446 12.3606 12.5072 12.9954 13.0215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4075 ( 2452 PWs) bands (ev): -8.5446 -8.5065 -8.2518 -8.2159 -7.8173 -7.8171 -6.1451 -6.1435 -4.6295 -4.6293 -4.1661 -4.1660 2.0080 2.1921 2.7509 2.9497 3.7194 3.7329 8.9094 8.9359 10.4529 10.4733 11.1436 11.1448 12.8487 13.0279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6112 ( 2440 PWs) bands (ev): -8.5980 -8.5766 -8.0457 -8.0282 -7.9380 -7.9373 -6.1442 -6.1389 -4.6296 -4.6294 -4.1657 -4.1657 1.1651 1.2170 3.3129 3.3781 4.2577 4.2630 7.9904 8.0180 10.2467 10.2493 11.0679 11.0695 12.9326 13.0442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2466 PWs) bands (ev): -8.9828 -8.9828 -8.0048 -8.0048 -7.4191 -7.4191 -6.0870 -6.0870 -4.6235 -4.6235 -4.1606 -4.1606 1.1037 1.1037 2.3225 2.3225 7.5764 7.5764 8.6070 8.6070 10.8234 10.8234 11.4108 11.4108 14.2621 14.2621 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 0.7472 0.7472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2037 ( 2458 PWs) bands (ev): -8.7928 -8.7928 -8.1356 -8.1356 -7.5598 -7.5598 -6.1008 -6.1008 -4.6240 -4.6240 -4.1603 -4.1603 1.4923 1.4923 2.7123 2.7123 4.9846 4.9846 9.4820 9.4820 10.3343 10.3343 12.8524 12.8524 13.0856 13.0856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4075 ( 2442 PWs) bands (ev): -8.5211 -8.5211 -8.2151 -8.2151 -7.8239 -7.8239 -6.1238 -6.1238 -4.6248 -4.6248 -4.1599 -4.1599 2.2425 2.2425 2.5831 2.5831 3.6346 3.6346 8.4358 8.4358 10.2243 10.2243 10.9641 10.9641 13.8799 13.8799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.6112 ( 2432 PWs) bands (ev): -8.5914 -8.5914 -8.0041 -8.0041 -7.9484 -7.9484 -6.1303 -6.1303 -4.6252 -4.6252 -4.1598 -4.1598 1.3902 1.3902 3.0405 3.0405 4.1696 4.1696 7.4661 7.4661 10.0618 10.0618 10.8350 10.8350 12.8621 12.8621 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2451 PWs) bands (ev): -9.0270 -9.0170 -8.0053 -7.9927 -7.4131 -7.4123 -6.1429 -6.1332 -4.6321 -4.6297 -4.1710 -4.1709 1.5493 1.6499 2.3751 2.4075 7.3656 7.4510 8.1860 8.3503 10.5147 10.5385 11.9436 12.1289 13.0427 13.0767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2037 ( 2455 PWs) bands (ev): -8.8394 -8.8231 -8.1385 -8.1214 -7.5527 -7.5519 -6.1499 -6.1442 -4.6323 -4.6303 -4.1704 -4.1704 1.9134 2.0352 2.7559 2.7984 4.7074 4.7939 9.6959 9.7953 10.7052 10.7332 11.9442 11.9764 13.1631 13.1829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.4075 ( 2445 PWs) bands (ev): -8.5505 -8.5060 -8.2634 -8.2214 -7.8141 -7.8136 -6.1553 -6.1534 -4.6323 -4.6307 -4.1693 -4.1692 1.9529 2.1071 2.9599 3.1325 3.6940 3.7050 9.2651 9.2937 10.6816 10.6933 11.3888 11.4940 11.6950 11.6987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6112 ( 2446 PWs) bands (ev): -8.5978 -8.5727 -8.0620 -8.0417 -7.9342 -7.9337 -6.1502 -6.1441 -4.6322 -4.6308 -4.1688 -4.1687 1.0777 1.1297 3.5107 3.5784 4.2389 4.2389 8.4136 8.4486 9.9363 9.9392 11.9243 11.9647 12.0215 12.0318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2449 PWs) bands (ev): -8.9856 -8.9803 -8.0078 -8.0013 -7.4199 -7.4183 -6.0890 -6.0840 -4.6261 -4.6211 -4.1624 -4.1623 1.2255 1.2660 2.0967 2.1231 7.5657 7.6017 8.9302 9.0858 10.5025 10.6784 11.4761 11.7302 13.6797 13.6885 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 0.8666 0.3156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2037 ( 2448 PWs) bands (ev): -8.7973 -8.7886 -8.1399 -8.1309 -7.5606 -7.5593 -6.1019 -6.0989 -4.6262 -4.6219 -4.1620 -4.1619 1.6084 1.6550 2.4824 2.5134 4.9741 5.0169 9.9901 10.0663 10.4784 10.5246 12.1012 12.2296 12.6986 12.7497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.4075 ( 2441 PWs) bands (ev): -8.5315 -8.5106 -8.2249 -8.2053 -7.8243 -7.8235 -6.1240 -6.1231 -4.6263 -4.6230 -4.1612 -4.1611 2.1709 2.3566 2.6024 2.8009 3.4174 3.4324 8.6834 8.6996 10.0310 10.0400 11.1977 11.2426 12.9687 13.0877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.6112 ( 2448 PWs) bands (ev): -8.5973 -8.5857 -8.0109 -8.0014 -7.9470 -7.9457 -6.1320 -6.1288 -4.6263 -4.6234 -4.1609 -4.1608 1.3597 1.3966 3.1604 3.2071 3.9714 3.9744 7.7351 7.7522 9.2489 9.2596 11.5557 11.6031 13.4353 13.5425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2454 PWs) bands (ev): -8.9700 -8.9700 -8.0064 -8.0064 -7.4225 -7.4202 -6.0684 -6.0684 -4.6252 -4.6175 -4.1613 -4.1613 1.3307 1.3307 1.7618 1.7797 7.6454 7.6454 9.7463 9.7463 10.8003 10.8003 10.9320 10.9933 14.1272 14.1272 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 0.0182 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2037 ( 2445 PWs) bands (ev): -8.7802 -8.7802 -8.1369 -8.1369 -7.5634 -7.5616 -6.0839 -6.0839 -4.6251 -4.6184 -4.1608 -4.1608 1.7180 1.7180 2.1507 2.1686 5.0871 5.0871 10.4779 10.4779 10.6812 10.7331 12.2594 12.2596 12.5293 12.5294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4075 ( 2433 PWs) bands (ev): -8.5193 -8.5193 -8.2051 -8.2051 -7.8281 -7.8269 -6.1128 -6.1128 -4.6246 -4.6196 -4.1596 -4.1596 2.3522 2.3522 2.8046 2.8046 3.0569 3.0758 8.9946 8.9946 9.1720 9.1830 12.3991 12.3991 12.5060 12.5401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.6112 ( 2442 PWs) bands (ev): -8.5934 -8.5934 -7.9890 -7.9890 -7.9527 -7.9518 -6.1247 -6.1247 -4.6243 -4.6200 -4.1590 -4.1590 1.4772 1.4772 3.2497 3.2497 3.6439 3.6644 8.0867 8.0867 8.2478 8.2535 12.7532 12.7532 12.8473 12.9002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5911 ev ! total energy = -111.73120103 Ry Harris-Foulkes estimate = -111.73120103 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.74418862 Ry hartree contribution = 46.40734467 Ry xc contribution = -40.13963324 Ry ewald contribution = -47.25461750 Ry smearing contrib. (-TS) = -0.00010635 Ry convergence has been achieved in 7 iterations Writing output data file AgI.save init_run : 1.47s CPU 0.78s WALL ( 1 calls) electrons : 25.44s CPU 13.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.44s WALL ( 1 calls) potinit : 0.05s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 20.63s CPU 10.90s WALL ( 7 calls) sum_band : 3.93s CPU 2.06s WALL ( 7 calls) v_of_rho : 0.05s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.02s WALL ( 8 calls) newd : 1.02s CPU 0.53s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.03s WALL ( 420 calls) cegterg : 20.03s CPU 10.59s WALL ( 196 calls) Called by sum_band: sum_band:bec : 1.28s CPU 0.67s WALL ( 196 calls) addusdens : 0.23s CPU 0.12s WALL ( 7 calls) Called by *egterg: h_psi : 12.28s CPU 6.60s WALL ( 862 calls) s_psi : 0.47s CPU 0.25s WALL ( 862 calls) g_psi : 0.02s CPU 0.01s WALL ( 638 calls) cdiaghg : 6.81s CPU 3.47s WALL ( 834 calls) cegterg:over : 0.42s CPU 0.23s WALL ( 638 calls) cegterg:upda : 0.31s CPU 0.17s WALL ( 638 calls) cegterg:last : 0.13s CPU 0.06s WALL ( 198 calls) cdiaghg:chol : 0.40s CPU 0.18s WALL ( 834 calls) cdiaghg:inve : 0.09s CPU 0.05s WALL ( 834 calls) cdiaghg:para : 0.37s CPU 0.21s WALL ( 1668 calls) Called by h_psi: h_psi:vloc : 11.27s CPU 6.05s WALL ( 862 calls) h_psi:vnl : 1.00s CPU 0.55s WALL ( 862 calls) add_vuspsi : 0.62s CPU 0.34s WALL ( 862 calls) General routines calbec : 0.49s CPU 0.27s WALL ( 1058 calls) fft : 0.10s CPU 0.05s WALL ( 148 calls) fftw : 12.90s CPU 6.93s WALL ( 70240 calls) Parallel routines fft_scatter : 5.30s CPU 2.75s WALL ( 70388 calls) PWSCF : 29.73s CPU 17.50s WALL This run was terminated on: 20:48: 0 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=