Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:57:32 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 Sb.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 19 5 2521 991 143 Max 36 20 6 2528 1013 154 Sum 2527 1369 379 181639 72199 10583 bravais-lattice index = 14 lattice parameter (alat) = 11.8731 a.u. unit-cell volume = 2579.3072 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 35.0000 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)= 11.873148 celldm(2)= 1.000000 celldm(3)= 1.779405 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 1.779405 ) 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 0.561986 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Sb 5.00 121.76000 Sb( 1.00) Rb 9.00 85.46780 Rb( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( 0.8897024 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8897024 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8897024 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8897024 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 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 ) ( 0.8897024 ) isym = 10 180 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 ) ( 0.8897024 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8897024 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8897024 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8897024 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8897024 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8897024 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8897024 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1873286), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1873286), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1873286), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1873286), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 181639 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 72199 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 272, 76) NL pseudopotentials 0.56 Mb ( 136, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2525) G-vector shells 0.01 Mb ( 1169) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 272, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.86174, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 56.0 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 7.8 secs total energy = -394.83038913 Ry Harris-Foulkes estimate = -395.32612683 Ry estimated scf accuracy < 0.70640793 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 4.4 total cpu time spent up to now is 11.7 secs total energy = -395.00157114 Ry Harris-Foulkes estimate = -395.35712422 Ry estimated scf accuracy < 0.75414654 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.9 total cpu time spent up to now is 14.8 secs total energy = -395.15333892 Ry Harris-Foulkes estimate = -395.15444803 Ry estimated scf accuracy < 0.00802621 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 9.9 total cpu time spent up to now is 20.3 secs total energy = -395.15563350 Ry Harris-Foulkes estimate = -395.15593960 Ry estimated scf accuracy < 0.00061261 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-07, avg # of iterations = 9.5 total cpu time spent up to now is 25.0 secs total energy = -395.15570975 Ry Harris-Foulkes estimate = -395.15572057 Ry estimated scf accuracy < 0.00002464 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 3.1 total cpu time spent up to now is 28.2 secs total energy = -395.15571606 Ry Harris-Foulkes estimate = -395.15571546 Ry estimated scf accuracy < 0.00000133 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 3.2 total cpu time spent up to now is 31.4 secs total energy = -395.15571643 Ry Harris-Foulkes estimate = -395.15571648 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 34.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9015 PWs) bands (ev): -23.8504 -23.8504 -23.8198 -23.8198 -23.8183 -23.8183 -23.7877 -23.7877 -23.5158 -23.5158 -23.5158 -23.5158 -8.6414 -8.6414 -8.5982 -8.5982 -8.5423 -8.5423 -8.4919 -8.4919 -8.2588 -8.2588 -8.2264 -8.2264 -7.8237 -7.8237 -7.8176 -7.8176 -7.7461 -7.7461 -7.7288 -7.7288 -7.6751 -7.6751 -7.5924 -7.5924 -7.5693 -7.5693 -7.5569 -7.5569 -7.4339 -7.4339 -7.3691 -7.3691 -7.3161 -7.3161 -7.2884 -7.2884 -3.2663 -3.2663 -3.1301 -3.1301 2.9077 2.9077 3.3741 3.3741 3.6367 3.6367 3.7376 3.7376 3.8848 3.8848 3.9292 3.9292 4.1051 4.1051 6.1448 6.1448 6.5624 6.5624 6.5633 6.5633 6.5723 6.5723 7.3297 7.3297 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 0.9999 0.9999 0.0273 0.0273 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 0.1873 ( 9040 PWs) bands (ev): -23.8462 -23.8462 -23.8347 -23.8347 -23.8034 -23.8034 -23.7919 -23.7919 -23.5158 -23.5158 -23.5157 -23.5157 -8.6334 -8.6334 -8.6134 -8.6134 -8.5251 -8.5251 -8.5015 -8.5015 -8.2508 -8.2508 -8.2346 -8.2346 -7.8108 -7.8108 -7.7978 -7.7978 -7.7763 -7.7763 -7.7544 -7.7544 -7.6388 -7.6388 -7.5903 -7.5903 -7.5797 -7.5797 -7.5631 -7.5631 -7.4194 -7.4194 -7.3869 -7.3869 -7.3081 -7.3081 -7.2945 -7.2945 -3.2284 -3.2284 -3.1602 -3.1602 2.9743 2.9743 3.2347 3.2347 3.5736 3.5736 3.6013 3.6013 3.7832 3.7832 3.8789 3.8789 4.7789 4.7789 5.6763 5.6763 6.5993 6.5993 6.6966 6.6966 6.7121 6.7122 7.0427 7.0427 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 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 0.2887-0.0000 ( 8979 PWs) bands (ev): -23.8455 -23.8455 -23.8217 -23.8217 -23.8156 -23.8156 -23.7918 -23.7918 -23.5165 -23.5165 -23.5164 -23.5164 -8.6351 -8.6351 -8.5864 -8.5864 -8.5619 -8.5619 -8.5029 -8.5029 -8.2880 -8.2880 -8.2571 -8.2571 -7.8331 -7.8331 -7.7908 -7.7908 -7.7684 -7.7684 -7.7011 -7.7011 -7.6798 -7.6798 -7.5983 -7.5983 -7.5682 -7.5682 -7.5269 -7.5269 -7.4091 -7.4091 -7.3947 -7.3947 -7.3157 -7.3157 -7.3025 -7.3025 -3.1741 -3.1741 -3.0826 -3.0826 3.0512 3.0512 3.0748 3.0748 3.3992 3.3992 3.6336 3.6336 3.8871 3.8871 3.9051 3.9051 5.0994 5.0994 5.8359 5.8359 6.3635 6.3635 6.7626 6.7626 6.8467 6.8467 6.9534 6.9534 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 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 0.1873 ( 9022 PWs) bands (ev): -23.8420 -23.8420 -23.8324 -23.8324 -23.8050 -23.8050 -23.7954 -23.7954 -23.5165 -23.5165 -23.5164 -23.5164 -8.6271 -8.6271 -8.6065 -8.6065 -8.5387 -8.5387 -8.5130 -8.5130 -8.2806 -8.2806 -8.2651 -8.2651 -7.8257 -7.8257 -7.7994 -7.7994 -7.7643 -7.7643 -7.7214 -7.7214 -7.6496 -7.6496 -7.6059 -7.6059 -7.5629 -7.5629 -7.5398 -7.5398 -7.4076 -7.4076 -7.4003 -7.4003 -7.3105 -7.3105 -7.3041 -7.3041 -3.1473 -3.1473 -3.1014 -3.1014 2.9893 2.9893 3.0099 3.0099 3.5181 3.5181 3.6154 3.6154 3.8549 3.8549 3.8804 3.8804 5.2916 5.2916 5.6328 5.6328 6.5926 6.5926 6.7632 6.7633 6.8232 6.8232 6.8734 6.8734 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 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 0.0000 ( 9020 PWs) bands (ev): -23.8382 -23.8382 -23.8276 -23.8276 -23.8091 -23.8091 -23.7984 -23.7984 -23.5173 -23.5173 -23.5170 -23.5170 -8.6202 -8.6202 -8.5983 -8.5983 -8.5634 -8.5634 -8.5137 -8.5137 -8.3154 -8.3154 -8.2913 -8.2913 -7.8458 -7.8458 -7.7660 -7.7660 -7.7614 -7.7614 -7.7153 -7.7153 -7.6499 -7.6499 -7.6231 -7.6231 -7.5358 -7.5358 -7.5301 -7.5301 -7.4081 -7.4081 -7.4003 -7.4003 -7.3214 -7.3214 -7.3022 -7.3022 -3.0750 -3.0750 -3.0473 -3.0473 3.0051 3.0051 3.0080 3.0080 3.4190 3.4190 3.6502 3.6502 3.9284 3.9284 3.9831 3.9831 5.4854 5.4854 5.5694 5.5694 6.1987 6.1987 6.5259 6.5259 6.5367 6.5367 6.9852 6.9852 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 0.9999 0.9999 0.9955 0.9955 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 0.1873 ( 9028 PWs) bands (ev): -23.8361 -23.8361 -23.8311 -23.8311 -23.8055 -23.8055 -23.8004 -23.8004 -23.5172 -23.5172 -23.5171 -23.5171 -8.6156 -8.6156 -8.6053 -8.6053 -8.5488 -8.5488 -8.5248 -8.5248 -8.3097 -8.3097 -8.2975 -8.2975 -7.8375 -7.8375 -7.8093 -7.8093 -7.7235 -7.7235 -7.6842 -7.6842 -7.6771 -7.6771 -7.6346 -7.6346 -7.5335 -7.5335 -7.5283 -7.5283 -7.4083 -7.4083 -7.4049 -7.4049 -7.3149 -7.3149 -7.3056 -7.3056 -3.0640 -3.0640 -3.0501 -3.0501 2.9283 2.9283 2.9464 2.9464 3.5391 3.5391 3.6509 3.6509 3.9350 3.9350 3.9701 3.9701 5.4332 5.4332 5.4818 5.4818 6.2802 6.2802 6.6223 6.6223 6.7666 6.7667 6.9502 6.9502 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 0.9999 0.9999 0.9983 0.9983 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 0.4330-0.0000 ( 9035 PWs) bands (ev): -23.8382 -23.8382 -23.8276 -23.8276 -23.8090 -23.8090 -23.7984 -23.7984 -23.5173 -23.5173 -23.5170 -23.5170 -8.6229 -8.6229 -8.5975 -8.5975 -8.5563 -8.5563 -8.5194 -8.5194 -8.3194 -8.3194 -8.2886 -8.2886 -7.8208 -7.8208 -7.7818 -7.7818 -7.7655 -7.7655 -7.7187 -7.7187 -7.6757 -7.6757 -7.5955 -7.5955 -7.5632 -7.5632 -7.4968 -7.4968 -7.4276 -7.4276 -7.3803 -7.3803 -7.3207 -7.3207 -7.3105 -7.3105 -3.0810 -3.0810 -3.0447 -3.0447 3.0642 3.0642 3.1660 3.1660 3.4445 3.4445 3.6014 3.6014 3.7496 3.7496 3.8306 3.8306 5.5041 5.5041 5.7110 5.7110 6.3211 6.3211 6.3592 6.3592 6.5589 6.5589 6.8775 6.8775 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 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 0.4330 0.1873 ( 9028 PWs) bands (ev): -23.8361 -23.8361 -23.8311 -23.8311 -23.8055 -23.8055 -23.8004 -23.8004 -23.5172 -23.5172 -23.5171 -23.5171 -8.6171 -8.6171 -8.6029 -8.6029 -8.5479 -8.5479 -8.5273 -8.5273 -8.3147 -8.3147 -8.2934 -8.2934 -7.8234 -7.8234 -7.7960 -7.7960 -7.7611 -7.7611 -7.6886 -7.6886 -7.6813 -7.6813 -7.6075 -7.6075 -7.5642 -7.5642 -7.4994 -7.4994 -7.4277 -7.4277 -7.3804 -7.3804 -7.3190 -7.3190 -7.3109 -7.3109 -3.0685 -3.0685 -3.0490 -3.0490 3.0238 3.0238 3.0621 3.0621 3.4708 3.4708 3.5504 3.5504 3.8231 3.8231 3.9393 3.9393 5.4951 5.4951 5.5756 5.5756 6.1274 6.1274 6.3247 6.3247 6.9034 6.9034 7.0876 7.0876 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 0.9998 0.9998 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 4.0565 ev ! total energy = -395.15571648 Ry Harris-Foulkes estimate = -395.15571649 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.33441417 Ry hartree contribution = 68.71538413 Ry xc contribution = -140.57219602 Ry ewald contribution = -218.96447699 Ry smearing contrib. (-TS) = -0.00001343 Ry convergence has been achieved in 8 iterations Writing output data file Rb3Sb.save init_run : 1.69s CPU 1.79s WALL ( 1 calls) electrons : 30.70s CPU 31.02s WALL ( 1 calls) Called by init_run: wfcinit : 1.28s CPU 1.31s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 25.57s CPU 25.80s WALL ( 8 calls) sum_band : 3.92s CPU 3.94s WALL ( 8 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.09s WALL ( 9 calls) newd : 1.14s CPU 1.16s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 136 calls) cegterg : 24.92s CPU 25.12s WALL ( 64 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.58s WALL ( 64 calls) addusdens : 0.60s CPU 0.59s WALL ( 8 calls) Called by *egterg: h_psi : 14.96s CPU 15.14s WALL ( 402 calls) s_psi : 1.06s CPU 1.08s WALL ( 402 calls) g_psi : 0.01s CPU 0.01s WALL ( 330 calls) cdiaghg : 8.26s CPU 8.28s WALL ( 394 calls) cegterg:over : 0.68s CPU 0.72s WALL ( 330 calls) cegterg:upda : 0.48s CPU 0.48s WALL ( 330 calls) cegterg:last : 0.13s CPU 0.14s WALL ( 64 calls) cdiaghg:chol : 0.29s CPU 0.31s WALL ( 394 calls) cdiaghg:inve : 0.23s CPU 0.23s WALL ( 394 calls) cdiaghg:para : 0.52s CPU 0.51s WALL ( 788 calls) Called by h_psi: h_psi:vloc : 13.22s CPU 13.40s WALL ( 402 calls) h_psi:vnl : 1.72s CPU 1.72s WALL ( 402 calls) add_vuspsi : 0.89s CPU 0.90s WALL ( 402 calls) General routines calbec : 1.11s CPU 1.10s WALL ( 466 calls) fft : 0.25s CPU 0.25s WALL ( 263 calls) ffts : 0.04s CPU 0.03s WALL ( 68 calls) fftw : 15.00s CPU 15.18s WALL ( 63952 calls) interpolate : 0.09s CPU 0.09s WALL ( 68 calls) Parallel routines fft_scatter : 11.00s CPU 10.93s WALL ( 64283 calls) PWSCF : 36.11s CPU 37.68s WALL This run was terminated on: 8:58:10 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=