Program PWSCF v.5.1.1 starts on 18Jul2015 at 8: 6:37 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 19 19 5 797 797 121 Max 20 20 6 808 808 132 Sum 955 955 271 38479 38479 6015 bravais-lattice index = 14 lattice parameter (alat) = 8.6757 a.u. unit-cell volume = 925.2082 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 182.0000 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)= 8.675732 celldm(2)= 1.000000 celldm(3)= 1.636027 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 1.636027 ) 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 0.611237 ) PseudoPot. # 1 for I read from file: /home/autes/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: /home/autes/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 ( 6 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 ) ( 0.8180135 ) 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 ) ( 0.8180135 ) 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 ) ( 0.8180135 ) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8180135 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8180135 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8180135 ) 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 C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2037456), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2037456), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2037456), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2037456), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2037456), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2037456), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2037456), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 38479 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 210, 44) NL pseudopotentials 0.22 Mb ( 105, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 802) G-vector shells 0.00 Mb ( 387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 210, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 35.99905, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 38.5 secs per-process dynamical memory: 32.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 4.4 total cpu time spent up to now is 47.9 secs total energy = -235.43173859 Ry Harris-Foulkes estimate = -235.44956017 Ry estimated scf accuracy < 0.04638873 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 3.1 total cpu time spent up to now is 51.7 secs total energy = -235.43815328 Ry Harris-Foulkes estimate = -235.43840774 Ry estimated scf accuracy < 0.00442184 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.8 total cpu time spent up to now is 54.7 secs total energy = -235.43838440 Ry Harris-Foulkes estimate = -235.43832687 Ry estimated scf accuracy < 0.00154017 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-06, avg # of iterations = 4.7 total cpu time spent up to now is 57.9 secs total energy = -235.43849038 Ry Harris-Foulkes estimate = -235.43848948 Ry estimated scf accuracy < 0.00003333 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.26E-08, avg # of iterations = 3.6 total cpu time spent up to now is 62.2 secs total energy = -235.43851158 Ry Harris-Foulkes estimate = -235.43851123 Ry estimated scf accuracy < 0.00000847 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 65.8 secs total energy = -235.43850989 Ry Harris-Foulkes estimate = -235.43851686 Ry estimated scf accuracy < 0.00001294 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 69.1 secs total energy = -235.43851288 Ry Harris-Foulkes estimate = -235.43851313 Ry estimated scf accuracy < 0.00000087 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 2.0 total cpu time spent up to now is 71.9 secs total energy = -235.43851293 Ry Harris-Foulkes estimate = -235.43851296 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-10, avg # of iterations = 2.4 total cpu time spent up to now is 74.9 secs total energy = -235.43851294 Ry Harris-Foulkes estimate = -235.43851295 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-11, avg # of iterations = 2.0 total cpu time spent up to now is 78.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4903 PWs) bands (ev): -8.3300 -8.3300 -8.0388 -8.0388 0.1058 0.1058 0.1371 0.1371 0.2489 0.2489 0.2682 0.2682 0.3623 0.3623 0.5611 0.5611 1.2094 1.2094 1.3930 1.3930 1.4023 1.4023 1.6058 1.6058 1.7565 1.7565 3.6198 3.6198 3.9347 3.9347 4.0400 4.0400 4.6581 4.6581 4.7049 4.7049 5.8348 5.8348 7.0956 7.0956 10.0780 10.0780 10.3125 10.3125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2037 ( 4884 PWs) bands (ev): -8.2598 -8.2598 -8.1142 -8.1142 0.0660 0.0660 0.1015 0.1015 0.2716 0.2716 0.2824 0.2824 0.3278 0.3278 0.4044 0.4044 1.3706 1.3706 1.4083 1.4083 1.4479 1.4479 1.5536 1.5536 2.2543 2.2543 3.3997 3.3997 3.7748 3.7748 4.1221 4.1221 4.1449 4.1449 4.5058 4.5058 6.7845 6.7845 7.1709 7.1709 9.9124 9.9124 10.2864 10.2865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4882 PWs) bands (ev): -8.2675 -8.2673 -8.0100 -8.0061 0.1110 0.1128 0.1450 0.1681 0.2581 0.2611 0.2988 0.3290 0.3964 0.4230 0.6041 0.6471 1.1546 1.2234 1.3684 1.3959 1.3984 1.4404 1.6028 1.6076 1.7186 1.8290 3.0585 3.1315 3.4475 3.4843 3.6539 3.6729 4.1436 4.1630 4.4403 4.5083 6.7186 6.7201 7.7323 7.8464 9.6207 9.6462 10.4318 10.4732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2037 ( 4889 PWs) bands (ev): -8.2046 -8.2039 -8.0760 -8.0732 0.0469 0.0614 0.0783 0.0955 0.2693 0.2906 0.3300 0.3428 0.3706 0.3906 0.4201 0.5046 1.3339 1.3520 1.3696 1.4292 1.4518 1.4890 1.5558 1.5608 2.2306 2.2929 3.1099 3.1738 3.2684 3.3833 3.6889 3.7196 3.8221 3.8879 4.1847 4.2028 7.3416 7.3821 7.8051 7.9190 9.5259 9.5554 9.8100 9.8315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4856 PWs) bands (ev): -8.1280 -8.1268 -7.9579 -7.9528 0.0424 0.0613 0.1605 0.1750 0.3123 0.3300 0.4285 0.4643 0.4993 0.5936 0.7832 0.8098 1.0468 1.2416 1.3978 1.4235 1.4407 1.5214 1.5575 1.6045 1.7680 1.9363 2.1825 2.2904 2.6464 2.7221 2.9951 3.0102 3.6835 3.7287 3.9978 4.0803 7.5842 7.6022 8.0948 8.1444 9.3690 9.5101 10.1246 10.1366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2037 ( 4872 PWs) bands (ev): -8.0843 -8.0840 -7.9998 -7.9963 -0.0038 -0.0019 0.0347 0.0493 0.3392 0.3598 0.4148 0.4470 0.5149 0.5354 0.5998 0.6611 1.2656 1.3217 1.3694 1.4051 1.4758 1.5864 1.5944 1.5964 1.9988 2.0977 2.3397 2.3633 2.7513 2.8653 3.2307 3.2374 3.5147 3.5424 3.7866 3.8368 7.5892 7.6094 8.1245 8.1984 9.3714 9.3993 9.6057 9.6627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4874 PWs) bands (ev): -8.0401 -8.0401 -7.9431 -7.9431 0.0739 0.0739 0.1047 0.1047 0.3590 0.3590 0.5676 0.5676 0.5885 0.5885 0.8132 0.8132 1.2384 1.2384 1.3920 1.3920 1.4950 1.4950 1.6663 1.6663 1.8748 1.8748 1.9402 1.9402 2.2657 2.2657 2.7502 2.7502 3.4172 3.4172 3.8105 3.8105 7.7859 7.7859 8.0603 8.0603 9.2638 9.2638 10.3680 10.3680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2037 ( 4888 PWs) bands (ev): -8.0146 -8.0146 -7.9660 -7.9660 -0.0120 -0.0120 0.0018 0.0018 0.3875 0.3875 0.4815 0.4815 0.6320 0.6320 0.7372 0.7372 1.2859 1.2859 1.3512 1.3512 1.5930 1.5930 1.7162 1.7162 1.7556 1.7556 1.8644 1.8644 2.7836 2.7836 3.0454 3.0454 3.3657 3.3657 3.6229 3.6229 7.5335 7.5335 8.0076 8.0076 9.3671 9.3671 9.5588 9.5588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4875 PWs) bands (ev): -8.1657 -8.1648 -7.9693 -7.9640 0.0876 0.1043 0.1788 0.2098 0.2540 0.3383 0.3488 0.3974 0.5015 0.5105 0.7366 0.7704 1.0700 1.2279 1.3657 1.3771 1.4424 1.5160 1.5688 1.6194 1.7408 1.9249 2.4855 2.5887 2.8050 2.8543 3.0388 3.0664 3.7905 3.8147 4.0400 4.1222 7.5584 7.6086 8.4221 8.5999 9.5087 9.5610 9.8107 9.8305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2037 ( 4885 PWs) bands (ev): -8.1161 -8.1156 -8.0183 -8.0147 0.0301 0.0314 0.0766 0.0861 0.2785 0.3446 0.3858 0.4043 0.4734 0.4755 0.5304 0.6216 1.2945 1.3238 1.3791 1.3923 1.4803 1.5272 1.5859 1.5998 2.1244 2.2262 2.6254 2.6517 2.8069 2.9340 3.1709 3.2420 3.5411 3.6125 3.8085 3.8589 7.8382 7.8470 8.4083 8.5963 9.4171 9.5508 9.5951 9.6131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4878 PWs) bands (ev): -8.0427 -8.0407 -7.9445 -7.9402 0.1132 0.1326 0.1742 0.1973 0.3252 0.3916 0.4906 0.5365 0.5931 0.6637 0.7811 0.8292 1.0973 1.2715 1.3165 1.4163 1.4233 1.5591 1.6188 1.6397 1.7861 1.8463 2.0784 2.1775 2.2128 2.3780 2.5073 2.6918 3.3299 3.4438 3.5350 3.6493 8.1465 8.2837 8.6555 8.7582 9.1628 9.2103 10.2468 10.3694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2037 ( 4863 PWs) bands (ev): -8.0159 -8.0153 -7.9671 -7.9645 0.0302 0.0443 0.0819 0.0996 0.3147 0.3931 0.4527 0.5245 0.5519 0.6261 0.6788 0.7260 1.2308 1.2673 1.3800 1.4509 1.4854 1.5623 1.6727 1.7043 1.8035 1.8304 2.0304 2.0543 2.5365 2.6845 2.9211 2.9977 3.2053 3.2593 3.5015 3.5892 7.9563 8.0133 8.4736 8.5761 9.5027 9.5705 9.7884 9.8864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4896 PWs) bands (ev): -7.9727 -7.9665 -7.9649 -7.9649 0.1869 0.1869 0.2323 0.2577 0.3810 0.3810 0.5367 0.6987 0.6987 0.7724 0.7934 0.7934 1.1250 1.1250 1.1625 1.3810 1.3810 1.5157 1.5772 1.5772 1.8617 1.8617 1.8822 2.0094 2.0094 2.0856 2.9294 2.9689 2.9689 3.0213 3.1859 3.1859 8.6497 8.8590 8.8590 9.0124 9.1039 9.1039 11.1677 11.1678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2037 ( 4848 PWs) bands (ev): -7.9693 -7.9662 -7.9631 -7.9631 0.1128 0.1154 0.1739 0.1739 0.3258 0.3258 0.5297 0.5297 0.5709 0.6357 0.7992 0.7992 1.1233 1.1233 1.4114 1.5074 1.5074 1.5661 1.5964 1.5964 1.8159 1.8159 1.8781 1.9875 2.2728 2.2728 2.8567 2.8567 3.2200 3.2608 3.2944 3.2944 8.3940 8.5682 8.6220 8.6220 9.5040 9.5040 10.3242 10.4503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0849 ev ! total energy = -235.43851294 Ry Harris-Foulkes estimate = -235.43851294 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -74.85001304 Ry hartree contribution = 62.62764061 Ry xc contribution = -76.32047549 Ry ewald contribution = -146.89566502 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AgI.save init_run : 6.09s CPU 16.24s WALL ( 1 calls) electrons : 37.67s CPU 39.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 2.24s WALL ( 1 calls) potinit : 0.17s CPU 1.61s WALL ( 1 calls) Called by electrons: c_bands : 30.35s CPU 30.75s WALL ( 11 calls) sum_band : 4.76s CPU 5.00s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.94s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.17s CPU 0.54s WALL ( 11 calls) newd : 2.35s CPU 2.49s WALL ( 11 calls) mix_rho : 0.35s CPU 1.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.11s WALL ( 322 calls) cegterg : 28.70s CPU 28.90s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.53s WALL ( 154 calls) addusdens : 0.56s CPU 0.56s WALL ( 11 calls) Called by *egterg: h_psi : 17.71s CPU 18.73s WALL ( 643 calls) s_psi : 1.95s CPU 1.98s WALL ( 643 calls) g_psi : 0.03s CPU 0.04s WALL ( 475 calls) cdiaghg : 5.53s CPU 5.50s WALL ( 615 calls) cegterg:over : 1.98s CPU 1.86s WALL ( 475 calls) cegterg:upda : 0.28s CPU 0.43s WALL ( 475 calls) cegterg:last : 0.15s CPU 0.20s WALL ( 154 calls) Called by h_psi: h_psi:vloc : 14.05s CPU 14.34s WALL ( 643 calls) h_psi:vnl : 3.65s CPU 4.34s WALL ( 643 calls) add_vuspsi : 1.32s CPU 1.51s WALL ( 643 calls) General routines calbec : 3.15s CPU 3.58s WALL ( 797 calls) fft : 0.40s CPU 1.64s WALL ( 211 calls) fftw : 15.90s CPU 16.06s WALL ( 86048 calls) Parallel routines fft_scatter : 10.34s CPU 10.12s WALL ( 86259 calls) PWSCF : 0m49.55s CPU 1m21.11s WALL This run was terminated on: 8: 7:58 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=