Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:49 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 43 11 2725 1317 193 Max 71 44 12 2728 1331 198 Sum 5005 3103 859 196343 95381 14167 bravais-lattice index = 14 lattice parameter (alat) = 16.7619 a.u. unit-cell volume = 2791.4806 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 40.0000 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)= 16.761870 celldm(2)= 1.000000 celldm(3)= 0.684442 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 0.684442 ) 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 1.461044 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 S 6.00 32.06500 S( 1.00) Rb 9.00 85.46780 Rb( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 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 = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3652611), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7305222), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3652611), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7305222), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3652611), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7305222), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 196343 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 95381 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 348, 108) NL pseudopotentials 1.08 Mb ( 174, 408) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2726) G-vector shells 0.01 Mb ( 1312) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.29 Mb ( 348, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.34 Mb ( 408, 2, 108) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 89.86271, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.36E-04, avg # of iterations = 2.2 total cpu time spent up to now is 26.1 secs total energy = -481.29836020 Ry Harris-Foulkes estimate = -481.71850921 Ry estimated scf accuracy < 0.66975269 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-04, avg # of iterations = 3.1 total cpu time spent up to now is 34.6 secs total energy = -481.43632303 Ry Harris-Foulkes estimate = -481.59783071 Ry estimated scf accuracy < 0.30221271 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 2.2 total cpu time spent up to now is 41.3 secs total energy = -481.51090684 Ry Harris-Foulkes estimate = -481.51529837 Ry estimated scf accuracy < 0.01357609 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 3.8 total cpu time spent up to now is 48.5 secs total energy = -481.51429677 Ry Harris-Foulkes estimate = -481.51442899 Ry estimated scf accuracy < 0.00099125 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 4.3 total cpu time spent up to now is 56.1 secs total energy = -481.51447516 Ry Harris-Foulkes estimate = -481.51446437 Ry estimated scf accuracy < 0.00001916 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 63.9 secs total energy = -481.51448264 Ry Harris-Foulkes estimate = -481.51448504 Ry estimated scf accuracy < 0.00000707 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 70.6 secs total energy = -481.51448457 Ry Harris-Foulkes estimate = -481.51448458 Ry estimated scf accuracy < 0.00000059 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-10, avg # of iterations = 2.8 total cpu time spent up to now is 77.3 secs total energy = -481.51448474 Ry Harris-Foulkes estimate = -481.51448471 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 85.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11963 PWs) bands (ev): -22.7789 -22.7789 -22.7730 -22.7730 -22.7730 -22.7730 -22.3092 -22.3092 -22.3050 -22.3050 -22.3050 -22.3050 -10.0975 -10.0975 -9.9585 -9.9585 -9.2740 -9.2740 -7.5943 -7.5943 -7.5279 -7.5279 -7.4819 -7.4819 -7.1371 -7.1371 -7.1294 -7.1294 -6.9504 -6.9504 -6.8289 -6.8289 -6.6693 -6.6693 -6.6588 -6.6588 -6.6584 -6.6584 -6.6013 -6.6013 -6.5895 -6.5895 -6.3086 -6.3086 -6.2631 -6.2631 -6.2281 -6.2281 -6.1937 -6.1937 -6.1616 -6.1616 -5.9737 -5.9737 -5.9671 -5.9671 -5.6018 -5.6018 -5.1636 -5.1636 -0.4722 -0.4722 -0.2147 -0.2147 0.3181 0.3181 1.0214 1.0214 1.0523 1.0523 1.1916 1.1916 1.2111 1.2111 1.6087 1.6087 1.6455 1.6455 3.4714 3.4714 3.5092 3.5092 3.5215 3.5215 3.5587 3.5587 4.2013 4.2013 4.2526 4.2526 6.2714 6.2714 7.3582 7.3582 7.3748 7.3748 7.5642 7.5642 7.5662 7.5662 7.6123 7.6123 7.7198 7.7198 7.7899 7.7899 8.3903 8.3903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3653 ( 11951 PWs) bands (ev): -22.7783 -22.7783 -22.7729 -22.7729 -22.7729 -22.7729 -22.3098 -22.3098 -22.3051 -22.3051 -22.3051 -22.3051 -10.0666 -10.0666 -9.9514 -9.9514 -9.2564 -9.2564 -7.5714 -7.5714 -7.5392 -7.5342 -7.5192 -7.5192 -7.1671 -7.1507 -7.1507 -7.1507 -6.9905 -6.9905 -6.8434 -6.8434 -6.7740 -6.7740 -6.6667 -6.6667 -6.6361 -6.6166 -6.6166 -6.6162 -6.6012 -6.5981 -6.2915 -6.2915 -6.2608 -6.2608 -6.2608 -6.2486 -6.2028 -6.2028 -6.1956 -6.1945 -5.9871 -5.9871 -5.7990 -5.7990 -5.6530 -5.6530 -5.2083 -5.2083 -0.1227 -0.1227 -0.0200 -0.0200 0.6053 0.6053 0.9965 0.9965 1.0358 1.0410 1.2654 1.2654 1.2798 1.2814 1.6295 1.6295 1.6648 1.6709 3.2753 3.2753 3.3204 3.3227 3.5259 3.5259 3.5646 3.5702 4.0692 4.0692 4.1076 4.1186 6.0787 6.0787 6.6329 6.6329 6.6469 6.6469 7.3314 7.3314 7.7239 7.7317 7.7394 7.7394 7.9041 7.9041 7.9051 7.9067 8.4496 8.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7305 ( 11868 PWs) bands (ev): -22.7776 -22.7776 -22.7727 -22.7727 -22.7727 -22.7727 -22.3104 -22.3104 -22.3051 -22.3051 -22.3051 -22.3051 -10.0342 -10.0342 -9.9441 -9.9441 -9.2382 -9.2382 -7.6250 -7.6250 -7.5454 -7.5454 -7.4770 -7.4770 -7.1855 -7.1855 -7.1770 -7.1770 -7.0230 -7.0230 -6.9508 -6.9508 -6.7236 -6.7236 -6.6844 -6.6844 -6.6123 -6.6123 -6.6013 -6.6013 -6.5931 -6.5931 -6.3960 -6.3960 -6.2468 -6.2468 -6.2368 -6.2368 -6.2289 -6.2289 -6.1961 -6.1961 -5.9934 -5.9934 -5.7171 -5.7171 -5.6625 -5.6625 -5.2416 -5.2416 0.1991 0.1991 0.2753 0.2753 0.9300 0.9300 0.9689 0.9689 1.0179 1.0179 1.3563 1.3563 1.3713 1.3713 1.6509 1.6509 1.6906 1.6906 3.0700 3.0700 3.1135 3.1135 3.5488 3.5488 3.5823 3.5823 3.9477 3.9477 3.9846 3.9846 5.2705 5.2705 5.9012 5.9012 6.1713 6.1713 7.8288 7.8288 7.8493 7.8493 8.4004 8.4004 8.4032 8.4032 8.4107 8.4107 8.4117 8.4117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 11939 PWs) bands (ev): -22.7775 -22.7775 -22.7742 -22.7742 -22.7732 -22.7732 -22.3080 -22.3080 -22.3059 -22.3059 -22.3054 -22.3054 -10.0689 -10.0689 -9.9877 -9.9876 -9.2771 -9.2771 -7.5708 -7.5668 -7.5366 -7.5268 -7.5081 -7.5024 -7.1248 -7.1199 -7.0941 -7.0901 -6.9896 -6.9893 -6.8120 -6.8094 -6.7148 -6.7071 -6.6669 -6.6661 -6.6573 -6.6565 -6.6453 -6.6346 -6.6007 -6.5992 -6.2797 -6.2696 -6.2610 -6.2598 -6.2320 -6.2319 -6.2228 -6.2204 -6.1383 -6.1258 -6.0180 -6.0162 -5.8332 -5.8300 -5.6182 -5.6170 -5.1912 -5.1911 -0.4231 -0.4230 -0.2741 -0.2739 0.2955 0.2958 0.9368 0.9469 0.9614 0.9727 1.1897 1.1970 1.2858 1.2932 1.6277 1.6294 1.6598 1.6601 3.4356 3.4372 3.4411 3.4429 3.5823 3.5838 3.5951 3.5964 4.1824 4.1825 4.2326 4.2327 6.7306 6.7318 7.2479 7.2587 7.3083 7.3212 7.5209 7.5252 7.6278 7.6283 7.6836 7.6837 7.8665 7.8742 7.9431 7.9455 8.3820 8.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3653 ( 11922 PWs) bands (ev): -22.7770 -22.7770 -22.7740 -22.7740 -22.7730 -22.7730 -22.3085 -22.3085 -22.3060 -22.3060 -22.3055 -22.3055 -10.0436 -10.0433 -9.9765 -9.9761 -9.2591 -9.2590 -7.5802 -7.5721 -7.5590 -7.5405 -7.5165 -7.4907 -7.1629 -7.1496 -7.1247 -7.1045 -7.0230 -7.0138 -6.8347 -6.8249 -6.7864 -6.7578 -6.6672 -6.6605 -6.6529 -6.6338 -6.6287 -6.6229 -6.6011 -6.5910 -6.3183 -6.2983 -6.2748 -6.2655 -6.2516 -6.2361 -6.2204 -6.2051 -6.1404 -6.1187 -6.0312 -6.0228 -5.7654 -5.7554 -5.6714 -5.6697 -5.2306 -5.2296 -0.1042 -0.1028 -0.0442 -0.0428 0.5836 0.5841 0.9857 0.9911 1.0270 1.0333 1.2192 1.2238 1.3015 1.3066 1.6387 1.6429 1.6718 1.6803 3.3231 3.3249 3.3684 3.3697 3.4701 3.4717 3.5124 3.5151 4.0646 4.0661 4.1039 4.1140 6.2915 6.2922 6.5549 6.5560 6.9868 6.9889 7.3280 7.3289 7.5880 7.5948 7.7421 7.7527 7.9188 7.9234 8.2748 8.2820 8.3190 8.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7305 ( 11918 PWs) bands (ev): -22.7765 -22.7765 -22.7737 -22.7737 -22.7728 -22.7728 -22.3090 -22.3090 -22.3062 -22.3062 -22.3056 -22.3056 -10.0170 -10.0170 -9.9648 -9.9647 -9.2405 -9.2405 -7.6196 -7.6155 -7.5560 -7.5460 -7.4888 -7.4812 -7.2059 -7.1842 -7.1555 -7.1256 -7.0483 -7.0315 -6.8945 -6.8856 -6.7765 -6.7721 -6.6726 -6.6652 -6.6203 -6.6202 -6.6150 -6.6102 -6.5910 -6.5850 -6.3615 -6.3602 -6.2928 -6.2786 -6.2361 -6.2288 -6.2166 -6.2158 -6.1531 -6.1173 -6.0420 -6.0253 -5.7240 -5.7233 -5.6917 -5.6905 -5.2645 -5.2644 0.2141 0.2141 0.2580 0.2580 0.9287 0.9287 1.0085 1.0118 1.0816 1.0870 1.2685 1.2733 1.3431 1.3458 1.6491 1.6496 1.6885 1.6890 3.1400 3.1416 3.2096 3.2121 3.4378 3.4380 3.5031 3.5037 3.9528 3.9533 3.9906 3.9911 5.4579 5.4587 5.7980 5.7989 6.2851 6.2854 7.9987 7.9992 8.1067 8.1093 8.3418 8.3450 8.4273 8.4302 8.5534 8.5586 8.5660 8.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 11925 PWs) bands (ev): -22.7758 -22.7758 -22.7758 -22.7758 -22.7734 -22.7734 -22.3066 -22.3066 -22.3066 -22.3066 -22.3061 -22.3061 -10.0285 -10.0285 -10.0285 -10.0285 -9.2785 -9.2785 -7.5463 -7.5463 -7.5300 -7.5300 -7.5296 -7.5296 -7.1159 -7.1159 -7.0525 -7.0525 -7.0292 -7.0292 -6.7656 -6.7656 -6.7655 -6.7655 -6.6804 -6.6804 -6.6621 -6.6621 -6.6423 -6.6423 -6.6106 -6.6106 -6.2678 -6.2678 -6.2422 -6.2422 -6.2383 -6.2383 -6.2300 -6.2300 -6.0837 -6.0837 -6.0704 -6.0704 -5.7020 -5.7020 -5.6982 -5.6982 -5.2025 -5.2025 -0.3517 -0.3517 -0.3509 -0.3509 0.2805 0.2805 0.8977 0.8977 1.0398 1.0398 1.0580 1.0580 1.3623 1.3623 1.6377 1.6377 1.6655 1.6655 3.3964 3.3964 3.4853 3.4853 3.5347 3.5347 3.6375 3.6375 4.1741 4.1741 4.2235 4.2235 7.0597 7.0597 7.2896 7.2896 7.2960 7.2960 7.6476 7.6476 7.6523 7.6523 7.6762 7.6762 7.6764 7.6764 7.9142 7.9142 8.3786 8.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3653 ( 11982 PWs) bands (ev): -22.7754 -22.7754 -22.7754 -22.7754 -22.7732 -22.7732 -22.3069 -22.3069 -22.3069 -22.3069 -22.3062 -22.3062 -10.0109 -10.0104 -10.0104 -10.0098 -9.2604 -9.2604 -7.5784 -7.5730 -7.5730 -7.5438 -7.4960 -7.4960 -7.1625 -7.1625 -7.0798 -7.0725 -7.0439 -7.0439 -6.8376 -6.7959 -6.7959 -6.7595 -6.6692 -6.6692 -6.6532 -6.6375 -6.6257 -6.6257 -6.6026 -6.6026 -6.3036 -6.3036 -6.2692 -6.2692 -6.2646 -6.2439 -6.2095 -6.2095 -6.0892 -6.0837 -6.0682 -6.0682 -5.7123 -5.7123 -5.7118 -5.6993 -5.2419 -5.2419 -0.0771 -0.0745 -0.0745 -0.0725 0.5720 0.5720 0.9762 0.9762 1.0920 1.0951 1.1170 1.1170 1.3410 1.3410 1.6469 1.6469 1.6739 1.6839 3.3935 3.3935 3.3966 3.4015 3.4356 3.4356 3.4468 3.4468 4.0626 4.0626 4.1016 4.1111 6.4513 6.4520 6.4527 6.4527 7.1619 7.1619 7.4559 7.4559 7.6536 7.6547 7.6547 7.6646 8.0983 8.1042 8.1042 8.1072 8.2117 8.2117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7305 ( 11922 PWs) bands (ev): -22.7751 -22.7751 -22.7751 -22.7751 -22.7730 -22.7730 -22.3072 -22.3072 -22.3072 -22.3072 -22.3063 -22.3063 -9.9918 -9.9918 -9.9917 -9.9917 -9.2417 -9.2417 -7.5997 -7.5997 -7.5791 -7.5791 -7.4757 -7.4757 -7.2153 -7.2153 -7.0986 -7.0986 -7.0510 -7.0510 -6.8337 -6.8337 -6.8299 -6.8299 -6.6531 -6.6531 -6.6325 -6.6325 -6.6253 -6.6253 -6.5804 -6.5804 -6.3423 -6.3423 -6.2731 -6.2731 -6.2628 -6.2628 -6.2137 -6.2137 -6.0870 -6.0870 -6.0674 -6.0674 -5.7214 -5.7214 -5.7127 -5.7127 -5.2761 -5.2761 0.2355 0.2355 0.2356 0.2356 0.9280 0.9280 1.0358 1.0358 1.1604 1.1604 1.1910 1.1910 1.3203 1.3203 1.6489 1.6489 1.6871 1.6871 3.2156 3.2156 3.3045 3.3045 3.3429 3.3429 3.4212 3.4212 3.9565 3.9565 3.9947 3.9947 5.6496 5.6496 5.6499 5.6499 6.3364 6.3364 8.2130 8.2130 8.2477 8.2477 8.3771 8.3771 8.3848 8.3848 8.5099 8.5100 8.5169 8.5169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6697 ev ! total energy = -481.51448474 Ry Harris-Foulkes estimate = -481.51448474 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.45504213 Ry hartree contribution = 84.97591179 Ry xc contribution = -147.12272211 Ry ewald contribution = -309.91263229 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbS.save init_run : 6.58s CPU 3.69s WALL ( 1 calls) electrons : 113.23s CPU 74.29s WALL ( 1 calls) Called by init_run: wfcinit : 4.92s CPU 2.70s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 85.32s CPU 59.43s WALL ( 10 calls) sum_band : 21.20s CPU 11.35s WALL ( 10 calls) v_of_rho : 0.36s CPU 0.18s WALL ( 10 calls) v_h : 0.07s CPU 0.03s WALL ( 10 calls) v_xc : 0.29s CPU 0.16s WALL ( 10 calls) newd : 6.29s CPU 3.31s WALL ( 10 calls) mix_rho : 0.27s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.11s WALL ( 189 calls) cegterg : 81.54s CPU 57.46s WALL ( 90 calls) Called by sum_band: sum_band:bec : 4.21s CPU 2.13s WALL ( 90 calls) addusdens : 1.49s CPU 0.98s WALL ( 10 calls) Called by *egterg: h_psi : 60.33s CPU 38.54s WALL ( 387 calls) s_psi : 5.03s CPU 3.45s WALL ( 387 calls) g_psi : 0.04s CPU 0.03s WALL ( 288 calls) cdiaghg : 13.98s CPU 12.83s WALL ( 369 calls) cegterg:over : 1.86s CPU 1.87s WALL ( 288 calls) cegterg:upda : 1.71s CPU 1.25s WALL ( 288 calls) cegterg:last : 0.43s CPU 0.43s WALL ( 90 calls) cdiaghg:chol : 0.53s CPU 0.48s WALL ( 369 calls) cdiaghg:inve : 0.32s CPU 0.32s WALL ( 369 calls) cdiaghg:para : 0.84s CPU 0.83s WALL ( 738 calls) Called by h_psi: h_psi:vloc : 50.48s CPU 31.98s WALL ( 387 calls) h_psi:vnl : 9.80s CPU 6.51s WALL ( 387 calls) add_vuspsi : 5.57s CPU 3.66s WALL ( 387 calls) General routines calbec : 6.48s CPU 4.01s WALL ( 477 calls) fft : 0.88s CPU 0.46s WALL ( 304 calls) ffts : 0.15s CPU 0.08s WALL ( 80 calls) fftw : 60.93s CPU 37.35s WALL ( 123900 calls) interpolate : 0.31s CPU 0.16s WALL ( 80 calls) Parallel routines fft_scatter : 44.43s CPU 28.06s WALL ( 124284 calls) PWSCF : 2m 6.08s CPU 1m30.73s WALL This run was terminated on: 6:46:20 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=