Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:39:30 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 72 processors 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 k-point group (pool) 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 44 31 8 1638 974 142 Max 45 32 9 1642 993 149 Sum 3181 2245 637 118045 70721 10489 bravais-lattice index = 14 lattice parameter (alat) = 13.3330 a.u. unit-cell volume = 1675.9730 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 46.0000 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)= 13.332983 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Cl 7.00 35.45300 Cl( 1.00) Se 6.00 78.96000 Se( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 118045 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 70721 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 258, 80) NL pseudopotentials 0.56 Mb ( 129, 286) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1639) G-vector shells 0.00 Mb ( 600) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 258, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.70 Mb ( 286, 2, 80) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 65.95419, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 56.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.73E-04, avg # of iterations = 1.4 total cpu time spent up to now is 12.7 secs total energy = -347.25471146 Ry Harris-Foulkes estimate = -347.71906210 Ry estimated scf accuracy < 0.60488424 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 4.8 total cpu time spent up to now is 18.2 secs total energy = -347.28319525 Ry Harris-Foulkes estimate = -347.88404902 Ry estimated scf accuracy < 1.40940936 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 3.5 total cpu time spent up to now is 22.9 secs total energy = -347.56144097 Ry Harris-Foulkes estimate = -347.56812462 Ry estimated scf accuracy < 0.01609446 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-05, avg # of iterations = 7.5 total cpu time spent up to now is 29.1 secs total energy = -347.56497490 Ry Harris-Foulkes estimate = -347.56491743 Ry estimated scf accuracy < 0.00039777 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.03E-07, avg # of iterations = 7.2 total cpu time spent up to now is 35.3 secs total energy = -347.56506140 Ry Harris-Foulkes estimate = -347.56505485 Ry estimated scf accuracy < 0.00001121 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.1 total cpu time spent up to now is 39.6 secs total energy = -347.56506385 Ry Harris-Foulkes estimate = -347.56506338 Ry estimated scf accuracy < 0.00000055 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 44.2 secs total energy = -347.56506403 Ry Harris-Foulkes estimate = -347.56506404 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 2.5 total cpu time spent up to now is 48.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -21.8969 -21.8969 -21.8904 -21.8904 -13.3996 -13.3996 -11.1233 -11.1233 -11.1113 -11.1113 -11.1113 -11.1113 -10.6555 -10.6555 -10.6555 -10.6555 -8.8048 -8.8048 -6.6660 -6.6660 -6.6093 -6.6093 -5.8191 -5.8191 -5.8191 -5.8191 -5.7465 -5.7465 -5.7465 -5.7465 -2.4022 -2.4022 -2.2539 -2.2539 -2.2539 -2.2539 0.1973 0.1973 0.1973 0.1973 0.1976 0.1976 1.1714 1.1714 1.1714 1.1714 1.4436 1.4436 1.4436 1.4436 1.4959 1.4959 1.5058 1.5058 1.5358 1.5358 1.6835 1.6835 1.6835 1.6835 2.1812 2.1812 2.2469 2.2469 2.2469 2.2469 5.4189 5.4189 5.6893 5.6893 5.6893 5.6893 8.1267 8.1267 9.2249 9.2249 9.2249 9.2250 9.5315 9.5315 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 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 0.3062 ( 8841 PWs) bands (ev): -21.8958 -21.8958 -21.8912 -21.8912 -13.3850 -13.3850 -11.1944 -11.1944 -11.0955 -11.0955 -11.0875 -11.0875 -10.6903 -10.6903 -10.6900 -10.6900 -8.7243 -8.7243 -6.6379 -6.6379 -6.5971 -6.5971 -5.7951 -5.7951 -5.7720 -5.7720 -5.7414 -5.7414 -5.7217 -5.7217 -2.4577 -2.4577 -2.2236 -2.2236 -2.1446 -2.1446 0.1530 0.1530 0.2746 0.2746 0.2904 0.2904 0.9418 0.9418 0.9463 0.9463 1.1026 1.1026 1.2539 1.2539 1.2852 1.2852 1.5500 1.5500 1.6268 1.6268 1.7090 1.7090 1.9692 1.9692 2.0595 2.0595 2.0825 2.0825 2.1259 2.1259 5.3125 5.3125 5.8400 5.8400 5.9893 5.9893 8.7067 8.7067 9.6236 9.6236 9.6263 9.6263 9.8205 9.8206 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 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 0.0000-0.6124 ( 8802 PWs) bands (ev): -21.8934 -21.8934 -21.8934 -21.8934 -13.3698 -13.3698 -11.2694 -11.2694 -11.0675 -11.0675 -11.0590 -11.0590 -10.7296 -10.7296 -10.7292 -10.7292 -8.6480 -8.6480 -6.5985 -6.5985 -6.5964 -6.5964 -5.7572 -5.7572 -5.7505 -5.7505 -5.7143 -5.7143 -5.7052 -5.7052 -2.5687 -2.5687 -2.1139 -2.1139 -2.0193 -2.0193 0.1305 0.1305 0.3575 0.3575 0.4061 0.4061 0.7679 0.7679 0.7838 0.7838 0.8007 0.8007 0.9822 0.9822 0.9979 0.9979 1.6584 1.6584 1.7053 1.7053 1.7405 1.7405 1.8651 1.8651 1.9437 1.9437 1.9553 1.9553 2.3220 2.3220 5.0495 5.0495 6.0962 6.0962 6.2671 6.2671 9.5824 9.5824 9.7821 9.7822 10.1806 10.1806 10.1862 10.1863 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 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 0.2887-0.1021 ( 8841 PWs) bands (ev): -21.8958 -21.8958 -21.8912 -21.8912 -13.3850 -13.3850 -11.1944 -11.1944 -11.0955 -11.0955 -11.0875 -11.0875 -10.6903 -10.6903 -10.6900 -10.6900 -8.7243 -8.7243 -6.6379 -6.6379 -6.5971 -6.5971 -5.7951 -5.7951 -5.7720 -5.7720 -5.7414 -5.7414 -5.7217 -5.7217 -2.4577 -2.4577 -2.2236 -2.2236 -2.1446 -2.1446 0.1531 0.1531 0.2746 0.2746 0.2904 0.2904 0.9418 0.9418 0.9463 0.9463 1.1026 1.1026 1.2539 1.2539 1.2852 1.2852 1.5500 1.5500 1.6268 1.6268 1.7090 1.7090 1.9692 1.9692 2.0595 2.0595 2.0825 2.0825 2.1259 2.1259 5.3125 5.3125 5.8400 5.8400 5.9893 5.9893 8.7067 8.7067 9.6236 9.6236 9.6263 9.6263 9.8205 9.8206 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 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 0.2887 0.2041 ( 8868 PWs) bands (ev): -21.8956 -21.8956 -21.8913 -21.8913 -13.3804 -13.3804 -11.1381 -11.1381 -11.1266 -11.1266 -11.1235 -11.1235 -10.7522 -10.7522 -10.6513 -10.6513 -8.6965 -8.6965 -6.6301 -6.6301 -6.5912 -6.5912 -5.7808 -5.7808 -5.7669 -5.7669 -5.7325 -5.7325 -5.7171 -5.7171 -2.3663 -2.3663 -2.2294 -2.2294 -2.2063 -2.2063 0.0369 0.0369 0.3635 0.3635 0.3802 0.3802 0.6510 0.6510 1.1124 1.1124 1.1653 1.1653 1.3186 1.3186 1.3302 1.3302 1.3854 1.3854 1.5167 1.5167 1.5905 1.5905 1.8635 1.8635 1.9164 1.9164 2.1576 2.1576 2.2243 2.2243 5.5747 5.5747 5.8284 5.8284 5.8820 5.8820 8.9088 8.9088 9.7460 9.7460 9.8687 9.8687 10.0326 10.0326 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 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 0.2887-0.7144 ( 8834 PWs) bands (ev): -21.8941 -21.8941 -21.8926 -21.8926 -13.3654 -13.3654 -11.2154 -11.2154 -11.1068 -11.1068 -11.0977 -11.0977 -10.7834 -10.7834 -10.6845 -10.6845 -8.6209 -8.6209 -6.5978 -6.5978 -6.5826 -6.5826 -5.7463 -5.7463 -5.7282 -5.7282 -5.7197 -5.7197 -5.7011 -5.7011 -2.4231 -2.4231 -2.1795 -2.1795 -2.0898 -2.0898 0.0429 0.0429 0.3514 0.3514 0.4766 0.4766 0.5261 0.5261 0.8858 0.8858 0.9464 0.9464 1.0989 1.0989 1.2189 1.2189 1.4435 1.4435 1.5098 1.5098 1.5873 1.5873 1.6647 1.6647 1.7537 1.7537 2.0785 2.0785 2.4527 2.4527 5.4628 5.4628 5.9848 5.9848 6.1486 6.1486 9.8105 9.8105 10.2830 10.2830 10.4200 10.4200 10.4895 10.4895 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 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 0.2887-0.4082 ( 8822 PWs) bands (ev): -21.8945 -21.8945 -21.8923 -21.8923 -13.3702 -13.3702 -11.2171 -11.2171 -11.1314 -11.1314 -11.0632 -11.0632 -10.7292 -10.7292 -10.7144 -10.7144 -8.6472 -8.6472 -6.6071 -6.6071 -6.5869 -6.5869 -5.7586 -5.7586 -5.7332 -5.7332 -5.7290 -5.7290 -5.7082 -5.7082 -2.4391 -2.4391 -2.2352 -2.2352 -2.0542 -2.0542 0.1617 0.1617 0.2816 0.2816 0.3873 0.3873 0.6670 0.6670 0.7826 0.7826 0.9928 0.9928 1.1722 1.1722 1.2725 1.2725 1.3961 1.3961 1.4811 1.4811 1.7024 1.7024 1.8125 1.8125 1.9266 1.9266 1.9816 1.9816 2.3498 2.3498 5.4152 5.4152 5.8577 5.8577 6.2040 6.2040 9.4825 9.4825 10.0772 10.0772 10.1523 10.1523 10.3376 10.3376 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 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 = 0.0000-0.5774 0.2041 ( 8802 PWs) bands (ev): -21.8934 -21.8934 -21.8934 -21.8934 -13.3698 -13.3698 -11.2694 -11.2694 -11.0675 -11.0675 -11.0590 -11.0590 -10.7296 -10.7296 -10.7292 -10.7292 -8.6480 -8.6480 -6.5985 -6.5985 -6.5964 -6.5964 -5.7572 -5.7572 -5.7505 -5.7505 -5.7143 -5.7143 -5.7052 -5.7052 -2.5687 -2.5687 -2.1139 -2.1139 -2.0193 -2.0193 0.1305 0.1305 0.3575 0.3575 0.4061 0.4061 0.7679 0.7679 0.7838 0.7838 0.8007 0.8007 0.9822 0.9822 0.9980 0.9980 1.6584 1.6584 1.7053 1.7053 1.7405 1.7405 1.8651 1.8651 1.9437 1.9437 1.9553 1.9553 2.3220 2.3220 5.0495 5.0495 6.0962 6.0962 6.2671 6.2671 9.5824 9.5824 9.7822 9.7822 10.1806 10.1806 10.1862 10.1863 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 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 = 0.0000-0.5774 0.5103 ( 8834 PWs) bands (ev): -21.8941 -21.8941 -21.8926 -21.8926 -13.3654 -13.3654 -11.2154 -11.2154 -11.1068 -11.1068 -11.0977 -11.0977 -10.7834 -10.7834 -10.6845 -10.6845 -8.6209 -8.6209 -6.5978 -6.5978 -6.5826 -6.5826 -5.7463 -5.7463 -5.7282 -5.7282 -5.7197 -5.7197 -5.7011 -5.7011 -2.4231 -2.4231 -2.1795 -2.1795 -2.0898 -2.0898 0.0429 0.0429 0.3514 0.3514 0.4766 0.4766 0.5261 0.5261 0.8858 0.8858 0.9464 0.9464 1.0989 1.0989 1.2189 1.2189 1.4435 1.4435 1.5098 1.5098 1.5873 1.5873 1.6647 1.6647 1.7537 1.7537 2.0785 2.0785 2.4527 2.4527 5.4628 5.4628 5.9848 5.9848 6.1486 6.1486 9.8105 9.8105 10.2830 10.2830 10.4200 10.4201 10.4894 10.4895 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 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 = 0.0000-0.5774-0.4082 ( 8904 PWs) bands (ev): -21.8944 -21.8944 -21.8922 -21.8922 -13.3610 -13.3610 -11.1445 -11.1445 -11.1355 -11.1355 -11.1298 -11.1298 -10.8647 -10.8647 -10.6471 -10.6471 -8.5923 -8.5923 -6.5940 -6.5940 -6.5732 -6.5732 -5.7423 -5.7423 -5.7188 -5.7188 -5.7124 -5.7124 -5.6879 -5.6879 -2.3250 -2.3250 -2.2040 -2.2040 -2.1179 -2.1179 -0.1209 -0.1209 0.1835 0.1835 0.6651 0.6651 0.6960 0.6960 0.8315 0.8315 1.1569 1.1569 1.1603 1.1603 1.1928 1.1928 1.2370 1.2370 1.4522 1.4522 1.4640 1.4640 1.5084 1.5084 1.5200 1.5200 2.2014 2.2014 2.5443 2.5443 5.7054 5.7054 5.9481 5.9481 6.0905 6.0905 10.0422 10.0422 10.4728 10.4729 10.7085 10.7085 10.7531 10.7531 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 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 = 0.2500-0.7217 0.1021 ( 8834 PWs) bands (ev): -21.8941 -21.8941 -21.8926 -21.8926 -13.3654 -13.3654 -11.2154 -11.2154 -11.1068 -11.1068 -11.0977 -11.0977 -10.7834 -10.7834 -10.6845 -10.6845 -8.6209 -8.6209 -6.5978 -6.5978 -6.5826 -6.5826 -5.7463 -5.7463 -5.7282 -5.7282 -5.7197 -5.7197 -5.7011 -5.7011 -2.4231 -2.4231 -2.1795 -2.1795 -2.0898 -2.0898 0.0429 0.0429 0.3514 0.3514 0.4766 0.4766 0.5261 0.5261 0.8858 0.8858 0.9464 0.9464 1.0989 1.0989 1.2189 1.2189 1.4435 1.4435 1.5098 1.5098 1.5873 1.5873 1.6647 1.6647 1.7537 1.7537 2.0785 2.0785 2.4527 2.4527 5.4628 5.4628 5.9848 5.9848 6.1486 6.1486 9.8105 9.8105 10.2830 10.2830 10.4200 10.4201 10.4894 10.4894 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 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 = 0.2500-0.7217 0.4082 ( 8822 PWs) bands (ev): -21.8945 -21.8945 -21.8923 -21.8923 -13.3702 -13.3702 -11.2171 -11.2171 -11.1314 -11.1314 -11.0632 -11.0632 -10.7292 -10.7292 -10.7144 -10.7144 -8.6472 -8.6472 -6.6071 -6.6071 -6.5869 -6.5869 -5.7586 -5.7586 -5.7332 -5.7332 -5.7290 -5.7290 -5.7082 -5.7082 -2.4391 -2.4391 -2.2352 -2.2352 -2.0542 -2.0542 0.1617 0.1617 0.2816 0.2816 0.3873 0.3873 0.6670 0.6670 0.7826 0.7826 0.9928 0.9928 1.1722 1.1722 1.2725 1.2725 1.3961 1.3961 1.4811 1.4811 1.7023 1.7023 1.8125 1.8125 1.9266 1.9266 1.9816 1.9816 2.3498 2.3498 5.4152 5.4152 5.8577 5.8577 6.2039 6.2039 9.4825 9.4825 10.0772 10.0772 10.1523 10.1523 10.3376 10.3376 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 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 = 0.2500-0.7217-0.2041 ( 8792 PWs) bands (ev): -21.8933 -21.8933 -21.8933 -21.8933 -13.3606 -13.3606 -11.1738 -11.1738 -11.1388 -11.1388 -11.1316 -11.1316 -10.7741 -10.7741 -10.7012 -10.7012 -8.5960 -8.5960 -6.5870 -6.5870 -6.5792 -6.5792 -5.7250 -5.7250 -5.7216 -5.7216 -5.7125 -5.7125 -5.7027 -5.7027 -2.3284 -2.3284 -2.1914 -2.1914 -2.1486 -2.1486 0.1421 0.1421 0.1623 0.1623 0.4485 0.4485 0.6891 0.6891 0.7090 0.7090 1.1122 1.1122 1.1433 1.1433 1.2562 1.2562 1.3053 1.3053 1.4167 1.4167 1.4503 1.4503 1.4791 1.4791 1.9051 1.9051 1.9288 1.9288 2.5568 2.5568 5.7037 5.7037 5.9719 5.9719 6.0455 6.0455 10.4826 10.4826 10.4895 10.4896 10.8339 10.8339 10.9004 10.9010 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 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 3.7417 ev ! total energy = -347.56506405 Ry Harris-Foulkes estimate = -347.56506405 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -54.85967846 Ry hartree contribution = 54.21903498 Ry xc contribution = -110.20499595 Ry ewald contribution = -236.71942462 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2SeCl6.save init_run : 1.66s CPU 1.74s WALL ( 1 calls) electrons : 43.52s CPU 44.11s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.27s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 36.76s CPU 37.18s WALL ( 9 calls) sum_band : 5.78s CPU 5.90s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.97s CPU 0.99s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 247 calls) cegterg : 35.50s CPU 35.91s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.07s WALL ( 117 calls) addusdens : 0.41s CPU 0.42s WALL ( 9 calls) Called by *egterg: h_psi : 21.88s CPU 22.16s WALL ( 613 calls) s_psi : 1.43s CPU 1.48s WALL ( 613 calls) g_psi : 0.00s CPU 0.02s WALL ( 483 calls) cdiaghg : 10.53s CPU 10.53s WALL ( 587 calls) cegterg:over : 1.03s CPU 1.12s WALL ( 483 calls) cegterg:upda : 0.74s CPU 0.73s WALL ( 483 calls) cegterg:last : 0.24s CPU 0.26s WALL ( 117 calls) cdiaghg:chol : 0.47s CPU 0.43s WALL ( 587 calls) cdiaghg:inve : 0.37s CPU 0.30s WALL ( 587 calls) cdiaghg:para : 0.64s CPU 0.67s WALL ( 1174 calls) Called by h_psi: h_psi:vloc : 18.57s CPU 18.86s WALL ( 613 calls) h_psi:vnl : 3.29s CPU 3.25s WALL ( 613 calls) add_vuspsi : 1.81s CPU 1.74s WALL ( 613 calls) General routines calbec : 2.02s CPU 2.06s WALL ( 730 calls) fft : 0.12s CPU 0.13s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 21.42s CPU 21.79s WALL ( 119308 calls) interpolate : 0.04s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 14.24s CPU 14.58s WALL ( 119653 calls) PWSCF : 49.88s CPU 51.76s WALL This run was terminated on: 9:40:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=