Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:59 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 47 26 8 1296 549 91 Max 49 27 9 1298 569 93 Sum 1723 967 295 46679 20107 3287 bravais-lattice index = 14 lattice parameter (alat) = 9.7934 a.u. unit-cell volume = 664.1841 (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 = 37.0000 Ry charge density cutoff = 259.0000 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)= 9.793422 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 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Rb 9.00 85.46780 Rb( 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: 46679 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20107 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 144, 24) NL pseudopotentials 0.07 Mb ( 72, 68) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1297) G-vector shells 0.00 Mb ( 354) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 144, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.97707, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 34.1 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 6.6 total cpu time spent up to now is 6.6 secs total energy = -92.78667684 Ry Harris-Foulkes estimate = -92.80152170 Ry estimated scf accuracy < 0.02930055 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.6 total cpu time spent up to now is 7.9 secs total energy = -92.79408190 Ry Harris-Foulkes estimate = -92.79630053 Ry estimated scf accuracy < 0.00474441 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 4.5 total cpu time spent up to now is 9.4 secs total energy = -92.79528010 Ry Harris-Foulkes estimate = -92.79513357 Ry estimated scf accuracy < 0.00018358 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 6.3 total cpu time spent up to now is 11.4 secs total energy = -92.79531998 Ry Harris-Foulkes estimate = -92.79531896 Ry estimated scf accuracy < 0.00000362 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 2.2 total cpu time spent up to now is 12.7 secs total energy = -92.79532126 Ry Harris-Foulkes estimate = -92.79532072 Ry estimated scf accuracy < 0.00000033 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.3 total cpu time spent up to now is 14.0 secs total energy = -92.79532144 Ry Harris-Foulkes estimate = -92.79532146 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 15.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2565 PWs) bands (ev): -23.7137 -23.7137 -8.9816 -8.9816 -8.4083 -8.4083 -7.5326 -7.5326 -7.5326 -7.5326 0.6655 0.6655 1.6769 1.6769 1.6769 1.6769 5.2684 5.2684 7.6167 7.6167 7.6167 7.6167 7.6375 7.6375 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 ( 2553 PWs) bands (ev): -23.7128 -23.7128 -9.0350 -9.0350 -8.3715 -8.3715 -7.5336 -7.5336 -7.4969 -7.4969 0.5111 0.5111 1.3991 1.3991 1.5735 1.5735 5.8711 5.8711 7.5505 7.5505 7.9131 7.9131 7.9231 7.9231 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 ( 2527 PWs) bands (ev): -23.7110 -23.7110 -9.1228 -9.1228 -8.3183 -8.3183 -7.5357 -7.5357 -7.4229 -7.4229 0.1840 0.1840 1.0332 1.0332 1.3842 1.3842 6.7869 6.7869 8.0040 8.0040 8.7116 8.7116 8.7118 8.7118 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 ( 2512 PWs) bands (ev): -23.7101 -23.7101 -9.1606 -9.1606 -8.2982 -8.2982 -7.5367 -7.5367 -7.3850 -7.3850 0.0184 0.0184 0.9024 0.9024 1.2968 1.2968 7.0823 7.0823 8.6133 8.6133 9.6716 9.6720 9.7048 9.7052 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 ( 2553 PWs) bands (ev): -23.7128 -23.7128 -9.0350 -9.0350 -8.3715 -8.3715 -7.5336 -7.5336 -7.4969 -7.4969 0.5111 0.5111 1.3991 1.3991 1.5735 1.5735 5.8711 5.8711 7.5505 7.5505 7.9130 7.9131 7.9231 7.9231 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 ( 2553 PWs) bands (ev): -23.7125 -23.7125 -9.0304 -9.0304 -8.3744 -8.3744 -7.5428 -7.5428 -7.4945 -7.4945 0.4782 0.4782 1.3480 1.3480 1.5952 1.5952 5.9648 5.9648 7.0878 7.0878 8.2459 8.2459 8.2870 8.2870 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 ( 2526 PWs) bands (ev): -23.7110 -23.7110 -9.0690 -9.0690 -8.3489 -8.3489 -7.5480 -7.5480 -7.4684 -7.4684 0.2801 0.2801 1.1132 1.1132 1.4391 1.4391 6.7203 6.7203 7.1061 7.1061 8.8961 8.8961 8.9270 8.9270 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 ( 2524 PWs) bands (ev): -23.7098 -23.7098 -9.1069 -9.1069 -8.3266 -8.3266 -7.5521 -7.5521 -7.4357 -7.4357 0.1239 0.1239 0.9434 0.9434 1.2860 1.2860 7.1564 7.1564 8.1229 8.1229 9.0263 9.0263 9.6608 9.6608 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 ( 2514 PWs) bands (ev): -23.7101 -23.7101 -9.1103 -9.1103 -8.3259 -8.3259 -7.5519 -7.5519 -7.4276 -7.4276 0.1395 0.1395 0.9689 0.9689 1.3015 1.3015 7.2213 7.2213 8.0114 8.0114 8.8205 8.8205 8.9540 8.9540 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 ( 2535 PWs) bands (ev): -23.7116 -23.7116 -9.0768 -9.0768 -8.3454 -8.3454 -7.5430 -7.5430 -7.4584 -7.4584 0.3272 0.3272 1.1664 1.1664 1.4591 1.4591 6.5580 6.5580 7.4115 7.4115 8.1708 8.1708 8.6375 8.6375 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 ( 2527 PWs) bands (ev): -23.7110 -23.7110 -9.1228 -9.1228 -8.3183 -8.3183 -7.5357 -7.5357 -7.4229 -7.4229 0.1840 0.1840 1.0332 1.0332 1.3842 1.3842 6.7869 6.7869 8.0040 8.0040 8.7116 8.7116 8.7118 8.7118 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 ( 2526 PWs) bands (ev): -23.7110 -23.7110 -9.0690 -9.0690 -8.3489 -8.3489 -7.5480 -7.5480 -7.4685 -7.4685 0.2801 0.2801 1.1132 1.1132 1.4391 1.4391 6.7203 6.7203 7.1061 7.1061 8.8961 8.8961 8.9270 8.9271 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 ( 2502 PWs) bands (ev): -23.7101 -23.7101 -8.9943 -8.9943 -8.3917 -8.3917 -7.5635 -7.5635 -7.5355 -7.5355 0.3033 0.3033 1.1237 1.1237 1.4707 1.4707 6.4100 6.4100 6.9414 6.9414 8.9791 8.9791 9.5413 9.5414 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 ( 2524 PWs) bands (ev): -23.7093 -23.7093 -8.9778 -8.9778 -8.4008 -8.4008 -7.5875 -7.5875 -7.5358 -7.5358 0.2867 0.2867 1.0590 1.0590 1.3349 1.3349 6.5447 6.5447 7.6010 7.6010 8.9773 8.9773 9.4487 9.4488 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 ( 2526 PWs) bands (ev): -23.7093 -23.7093 -9.0406 -9.0406 -8.3651 -8.3651 -7.5822 -7.5822 -7.4794 -7.4794 0.2166 0.2166 0.9848 0.9848 1.2289 1.2289 7.2541 7.2541 8.2468 8.2468 8.3819 8.3819 9.3423 9.3423 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 ( 2514 PWs) bands (ev): -23.7101 -23.7101 -9.1103 -9.1103 -8.3259 -8.3259 -7.5519 -7.5519 -7.4276 -7.4276 0.1395 0.1395 0.9689 0.9689 1.3015 1.3015 7.2213 7.2213 8.0114 8.0114 8.8205 8.8205 8.9540 8.9540 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 ( 2512 PWs) bands (ev): -23.7101 -23.7101 -9.1606 -9.1606 -8.2982 -8.2982 -7.5367 -7.5367 -7.3850 -7.3850 0.0184 0.0184 0.9024 0.9024 1.2968 1.2968 7.0823 7.0823 8.6133 8.6133 9.6716 9.6716 9.7048 9.7048 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 ( 2524 PWs) bands (ev): -23.7098 -23.7098 -9.1069 -9.1069 -8.3266 -8.3266 -7.5521 -7.5521 -7.4357 -7.4357 0.1239 0.1239 0.9434 0.9434 1.2860 1.2860 7.1564 7.1564 8.1229 8.1229 9.0263 9.0263 9.6608 9.6609 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 ( 2524 PWs) bands (ev): -23.7093 -23.7093 -8.9778 -8.9778 -8.4008 -8.4008 -7.5875 -7.5875 -7.5358 -7.5358 0.2867 0.2867 1.0590 1.0590 1.3349 1.3349 6.5447 6.5447 7.6010 7.6010 8.9773 8.9773 9.4487 9.4488 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 ( 2498 PWs) bands (ev): -23.7090 -23.7090 -8.8923 -8.8923 -8.4565 -8.4565 -7.6186 -7.6186 -7.5741 -7.5741 0.3372 0.3372 1.1174 1.1174 1.4241 1.4241 6.1566 6.1566 7.2281 7.2281 9.2654 9.2654 9.8119 9.8119 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 ( 2526 PWs) bands (ev): -23.7110 -23.7110 -9.0690 -9.0690 -8.3489 -8.3489 -7.5480 -7.5480 -7.4684 -7.4684 0.2801 0.2801 1.1132 1.1132 1.4391 1.4391 6.7203 6.7203 7.1061 7.1061 8.8961 8.8961 8.9270 8.9270 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 ( 2535 PWs) bands (ev): -23.7116 -23.7116 -9.0768 -9.0768 -8.3454 -8.3454 -7.5430 -7.5430 -7.4584 -7.4584 0.3272 0.3272 1.1664 1.1664 1.4591 1.4591 6.5580 6.5580 7.4115 7.4115 8.1708 8.1708 8.6375 8.6375 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 ( 2517 PWs) bands (ev): -23.7098 -23.7098 -9.0510 -9.0510 -8.3586 -8.3586 -7.5682 -7.5682 -7.4783 -7.4783 0.2257 0.2257 1.0263 1.0263 1.3160 1.3160 7.0444 7.0444 7.4860 7.4860 8.7145 8.7145 9.6526 9.6527 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 ( 2528 PWs) bands (ev): -23.7093 -23.7093 -9.0407 -9.0407 -8.3649 -8.3649 -7.5832 -7.5832 -7.4785 -7.4785 0.2154 0.2154 0.9952 0.9952 1.2189 1.2189 7.4916 7.4916 7.7897 7.7897 8.3598 8.3598 9.3386 9.3386 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 ( 2524 PWs) bands (ev): -23.7098 -23.7098 -9.1069 -9.1069 -8.3266 -8.3266 -7.5521 -7.5521 -7.4357 -7.4357 0.1239 0.1239 0.9434 0.9434 1.2860 1.2860 7.1564 7.1564 8.1229 8.1229 9.0263 9.0263 9.6608 9.6609 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 ( 2514 PWs) bands (ev): -23.7101 -23.7101 -9.1103 -9.1103 -8.3259 -8.3259 -7.5519 -7.5519 -7.4276 -7.4276 0.1395 0.1395 0.9689 0.9689 1.3015 1.3015 7.2213 7.2213 8.0114 8.0114 8.8205 8.8205 8.9540 8.9540 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 ( 2517 PWs) bands (ev): -23.7098 -23.7098 -9.0510 -9.0510 -8.3586 -8.3586 -7.5682 -7.5682 -7.4783 -7.4783 0.2257 0.2257 1.0263 1.0263 1.3160 1.3160 7.0444 7.0444 7.4860 7.4860 8.7145 8.7145 9.6526 9.6526 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 ( 2524 PWs) bands (ev): -23.7093 -23.7093 -8.9778 -8.9778 -8.4008 -8.4008 -7.5875 -7.5875 -7.5358 -7.5358 0.2867 0.2867 1.0590 1.0590 1.3349 1.3349 6.5447 6.5447 7.6010 7.6010 8.9773 8.9773 9.4488 9.4488 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 ( 2526 PWs) bands (ev): -23.7090 -23.7090 -8.9698 -8.9698 -8.4074 -8.4074 -7.6087 -7.6087 -7.5215 -7.5215 0.2921 0.2921 1.0775 1.0775 1.2270 1.2270 6.8354 6.8354 7.8287 7.8287 8.4937 8.4937 9.4030 9.4030 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 ( 2528 PWs) bands (ev): -23.7093 -23.7093 -9.0407 -9.0407 -8.3649 -8.3649 -7.5832 -7.5832 -7.4785 -7.4785 0.2154 0.2154 0.9952 0.9952 1.2189 1.2189 7.4916 7.4916 7.7897 7.7897 8.3598 8.3598 9.3386 9.3386 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 ( 2526 PWs) bands (ev): -23.7093 -23.7093 -9.0406 -9.0406 -8.3651 -8.3651 -7.5822 -7.5822 -7.4794 -7.4794 0.2166 0.2166 0.9848 0.9848 1.2289 1.2289 7.2541 7.2541 8.2468 8.2468 8.3819 8.3819 9.3423 9.3423 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 ( 2528 PWs) bands (ev): -23.7093 -23.7093 -9.0407 -9.0407 -8.3649 -8.3649 -7.5832 -7.5832 -7.4785 -7.4785 0.2154 0.2154 0.9952 0.9952 1.2189 1.2189 7.4916 7.4916 7.7897 7.7897 8.3598 8.3598 9.3386 9.3386 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 3.5429 ev ! total energy = -92.79532144 Ry Harris-Foulkes estimate = -92.79532144 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -19.00608980 Ry hartree contribution = 14.35962017 Ry xc contribution = -35.20019455 Ry ewald contribution = -52.94865727 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file RbI.save init_run : 0.55s CPU 0.61s WALL ( 1 calls) electrons : 11.94s CPU 12.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.35s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 9.68s CPU 9.96s WALL ( 8 calls) sum_band : 1.89s CPU 1.92s 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 : 0.02s CPU 0.03s WALL ( 8 calls) newd : 0.35s CPU 0.37s WALL ( 8 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 544 calls) cegterg : 9.25s CPU 9.51s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.50s WALL ( 256 calls) addusdens : 0.26s CPU 0.26s WALL ( 8 calls) Called by *egterg: h_psi : 5.96s CPU 6.14s WALL ( 1346 calls) s_psi : 0.22s CPU 0.18s WALL ( 1346 calls) g_psi : 0.02s CPU 0.01s WALL ( 1058 calls) cdiaghg : 2.82s CPU 2.96s WALL ( 1282 calls) cegterg:over : 0.18s CPU 0.18s WALL ( 1058 calls) cegterg:upda : 0.14s CPU 0.14s WALL ( 1058 calls) cegterg:last : 0.06s CPU 0.05s WALL ( 256 calls) cdiaghg:chol : 0.13s CPU 0.16s WALL ( 1282 calls) cdiaghg:inve : 0.05s CPU 0.03s WALL ( 1282 calls) cdiaghg:para : 0.20s CPU 0.21s WALL ( 2564 calls) Called by h_psi: h_psi:vloc : 5.56s CPU 5.73s WALL ( 1346 calls) h_psi:vnl : 0.38s CPU 0.41s WALL ( 1346 calls) add_vuspsi : 0.22s CPU 0.23s WALL ( 1346 calls) General routines calbec : 0.21s CPU 0.23s WALL ( 1602 calls) fft : 0.06s CPU 0.07s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 6.06s CPU 6.28s WALL ( 82004 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 2.25s CPU 2.30s WALL ( 82310 calls) PWSCF : 14.83s CPU 16.90s WALL This run was terminated on: 11:18:16 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=