Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36: 9 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 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 65 35 10 4492 1779 260 Max 67 36 11 4497 1800 268 Sum 2347 1261 361 161833 64337 9521 bravais-lattice index = 14 lattice parameter (alat) = 11.4366 a.u. unit-cell volume = 2296.8080 (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)= 11.436622 celldm(2)= 1.000000 celldm(3)= 1.772968 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 1.772968 ) 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 0.564026 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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. # 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 As 5.00 74.92160 As( 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 ) ( -0.8864838 ) 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 ) ( 0.8864838 ) 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 ) ( -0.8864838 ) 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 ) ( -0.8864838 ) 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 ) ( 0.8864838 ) 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 ) ( 0.8864838 ) 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 ) ( 0.8864838 ) 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 ) ( -0.8864838 ) 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 ) ( 0.8864838 ) 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 ) ( 0.8864838 ) 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 ) ( -0.8864838 ) 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 ) ( -0.8864838 ) 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 0.1880087), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1880087), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1880087), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1880087), 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: 161833 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 64337 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 466, 76) NL pseudopotentials 0.82 Mb ( 233, 232) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4495) G-vector shells 0.02 Mb ( 2185) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 466, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.54 Mb ( 232, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.86245, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 33.9 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 6.1 secs total energy = -395.65295128 Ry Harris-Foulkes estimate = -396.46953392 Ry estimated scf accuracy < 1.10239153 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 5.2 total cpu time spent up to now is 8.9 secs total energy = -395.75463907 Ry Harris-Foulkes estimate = -396.65564741 Ry estimated scf accuracy < 2.18276275 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.3 secs total energy = -396.18690976 Ry Harris-Foulkes estimate = -396.19348637 Ry estimated scf accuracy < 0.03106629 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 8.4 total cpu time spent up to now is 14.2 secs total energy = -396.18844020 Ry Harris-Foulkes estimate = -396.18923894 Ry estimated scf accuracy < 0.00383964 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-06, avg # of iterations = 7.1 total cpu time spent up to now is 17.2 secs total energy = -396.18897752 Ry Harris-Foulkes estimate = -396.18907480 Ry estimated scf accuracy < 0.00019352 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 4.5 total cpu time spent up to now is 19.6 secs total energy = -396.18902122 Ry Harris-Foulkes estimate = -396.18902080 Ry estimated scf accuracy < 0.00002672 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 21.7 secs total energy = -396.18902370 Ry Harris-Foulkes estimate = -396.18902383 Ry estimated scf accuracy < 0.00000129 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 24.2 secs total energy = -396.18902399 Ry Harris-Foulkes estimate = -396.18902397 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 2.1 total cpu time spent up to now is 26.3 secs total energy = -396.18902399 Ry Harris-Foulkes estimate = -396.18902400 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 28.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8055 PWs) bands (ev): -23.4343 -23.4343 -23.3853 -23.3853 -23.3852 -23.3852 -23.3359 -23.3359 -23.0419 -23.0419 -23.0415 -23.0415 -8.2503 -8.2503 -8.1984 -8.1984 -8.1270 -8.1270 -8.0608 -8.0608 -7.7892 -7.7892 -7.7342 -7.7342 -7.4489 -7.4489 -7.4411 -7.4411 -7.3384 -7.3384 -7.3190 -7.3190 -7.2615 -7.2615 -7.1316 -7.1316 -7.1039 -7.1039 -7.1036 -7.1036 -6.9667 -6.9667 -6.8619 -6.8619 -6.8269 -6.8269 -6.7811 -6.7811 -3.9224 -3.9224 -3.7943 -3.7943 3.4842 3.4842 3.9592 3.9592 4.1016 4.1016 4.1785 4.1785 4.3127 4.3127 4.3249 4.3249 4.3539 4.3539 6.8145 6.8145 6.9012 6.9012 7.0399 7.0399 7.0492 7.0492 7.8830 7.8833 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 0.9999 0.9999 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 0.1880 ( 8024 PWs) bands (ev): -23.4277 -23.4277 -23.4098 -23.4098 -23.3606 -23.3606 -23.3426 -23.3426 -23.0418 -23.0418 -23.0416 -23.0416 -8.2400 -8.2400 -8.2158 -8.2158 -8.1054 -8.1054 -8.0741 -8.0741 -7.7757 -7.7757 -7.7483 -7.7483 -7.4315 -7.4315 -7.4116 -7.4116 -7.3838 -7.3838 -7.3510 -7.3510 -7.2062 -7.2062 -7.1353 -7.1353 -7.1237 -7.1237 -7.1104 -7.1104 -6.9432 -6.9432 -6.8910 -6.8910 -6.8130 -6.8130 -6.7906 -6.7906 -3.8835 -3.8835 -3.8194 -3.8194 3.5168 3.5168 3.7579 3.7579 4.0350 4.0350 4.1274 4.1274 4.1545 4.1545 4.2660 4.2660 5.0887 5.0887 6.0110 6.0110 7.1879 7.1879 7.2012 7.2012 7.2977 7.2977 7.5887 7.5887 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 ( 8015 PWs) bands (ev): -23.4265 -23.4265 -23.3899 -23.3899 -23.3789 -23.3789 -23.3422 -23.3422 -23.0433 -23.0433 -23.0429 -23.0429 -8.2452 -8.2452 -8.1874 -8.1874 -8.1537 -8.1537 -8.0774 -8.0774 -7.8437 -7.8437 -7.7855 -7.7855 -7.4616 -7.4616 -7.3967 -7.3967 -7.3652 -7.3652 -7.2842 -7.2842 -7.2508 -7.2508 -7.1395 -7.1395 -7.1068 -7.1068 -7.0543 -7.0543 -6.9263 -6.9263 -6.9061 -6.9061 -6.8252 -6.8252 -6.7998 -6.7998 -3.8298 -3.8298 -3.7493 -3.7493 3.5479 3.5479 3.6640 3.6640 3.9182 3.9182 4.1448 4.1448 4.3068 4.3068 4.3642 4.3642 5.4309 5.4309 6.3032 6.3032 6.9375 6.9375 7.3015 7.3857 7.3859 7.4745 7.4746 7.8646 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 0.0000 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 0.1880 ( 8034 PWs) bands (ev): -23.4210 -23.4210 -23.4060 -23.4060 -23.3628 -23.3628 -23.3477 -23.3477 -23.0432 -23.0432 -23.0430 -23.0430 -8.2348 -8.2348 -8.2098 -8.2098 -8.1254 -8.1254 -8.0911 -8.0911 -7.8300 -7.8300 -7.8009 -7.8009 -7.4500 -7.4500 -7.4132 -7.4132 -7.3577 -7.3577 -7.3018 -7.3018 -7.2141 -7.2141 -7.1524 -7.1524 -7.1021 -7.1021 -7.0731 -7.0731 -6.9262 -6.9262 -6.9153 -6.9153 -6.8144 -6.8144 -6.8024 -6.8024 -3.8034 -3.8034 -3.7632 -3.7632 3.5161 3.5161 3.5404 3.5404 4.0539 4.0539 4.1484 4.1484 4.2596 4.2596 4.3207 4.3207 5.6493 5.6493 6.0549 6.0549 7.1206 7.1206 7.2731 7.2731 7.4164 7.4165 7.4218 7.4219 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 ( 8032 PWs) bands (ev): -23.4148 -23.4148 -23.3986 -23.3986 -23.3687 -23.3687 -23.3522 -23.3522 -23.0449 -23.0449 -23.0443 -23.0443 -8.2289 -8.2289 -8.2115 -8.2115 -8.1574 -8.1574 -8.0857 -8.0857 -7.8906 -7.8906 -7.8437 -7.8437 -7.4786 -7.4786 -7.3681 -7.3681 -7.3443 -7.3443 -7.2975 -7.2975 -7.2019 -7.2019 -7.1732 -7.1732 -7.0595 -7.0595 -7.0575 -7.0575 -6.9263 -6.9263 -6.9168 -6.9168 -6.8299 -6.8299 -6.7966 -6.7966 -3.7362 -3.7362 -3.7169 -3.7169 3.5896 3.5896 3.5949 3.5949 3.9393 3.9393 4.1998 4.1998 4.3451 4.3451 4.4714 4.4714 5.8804 5.8804 6.1205 6.1205 6.7983 6.7983 7.0537 7.0537 7.1393 7.1393 7.6286 7.6287 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 0.7250 0.7250 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 0.1880 ( 8048 PWs) bands (ev): -23.4116 -23.4116 -23.4039 -23.4039 -23.3633 -23.3633 -23.3554 -23.3554 -23.0447 -23.0447 -23.0445 -23.0445 -8.2233 -8.2233 -8.2144 -8.2144 -8.1394 -8.1394 -8.1033 -8.1033 -7.8801 -7.8801 -7.8564 -7.8564 -7.4654 -7.4654 -7.4243 -7.4243 -7.2943 -7.2943 -7.2639 -7.2639 -7.2334 -7.2334 -7.1886 -7.1886 -7.0586 -7.0586 -7.0530 -7.0530 -6.9287 -6.9287 -6.9253 -6.9253 -6.8178 -6.8178 -6.8023 -6.8023 -3.7256 -3.7256 -3.7159 -3.7159 3.5116 3.5116 3.5240 3.5240 4.0606 4.0606 4.1848 4.1848 4.3684 4.3684 4.4356 4.4356 5.9097 5.9097 5.9652 5.9652 6.8935 6.8935 7.1838 7.1838 7.3973 7.3977 7.4967 7.4967 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 0.9998 0.9998 0.9734 0.9734 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 ( 8039 PWs) bands (ev): -23.4149 -23.4149 -23.3985 -23.3985 -23.3687 -23.3687 -23.3523 -23.3523 -23.0449 -23.0449 -23.0443 -23.0443 -8.2346 -8.2346 -8.2100 -8.2100 -8.1429 -8.1429 -8.0966 -8.0966 -7.9010 -7.9010 -7.8396 -7.8396 -7.4331 -7.4331 -7.3784 -7.3784 -7.3668 -7.3668 -7.3050 -7.3050 -7.2408 -7.2408 -7.1302 -7.1302 -7.0964 -7.0964 -7.0089 -7.0089 -6.9550 -6.9550 -6.8856 -6.8856 -6.8294 -6.8294 -6.8123 -6.8123 -3.7443 -3.7443 -3.7132 -3.7132 3.6491 3.6491 3.7569 3.7569 3.9565 3.9565 4.1665 4.1665 4.2554 4.2554 4.2748 4.2748 5.8438 5.8438 6.2337 6.2337 6.8279 6.8279 6.9714 6.9714 7.1035 7.1035 7.5185 7.5185 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 0.1880 ( 8029 PWs) bands (ev): -23.4117 -23.4117 -23.4039 -23.4039 -23.3633 -23.3633 -23.3554 -23.3554 -23.0447 -23.0447 -23.0445 -23.0445 -8.2265 -8.2265 -8.2094 -8.2094 -8.1373 -8.1373 -8.1082 -8.1082 -7.8907 -7.8907 -7.8510 -7.8510 -7.4357 -7.4357 -7.4086 -7.4086 -7.3569 -7.3569 -7.2556 -7.2556 -7.2458 -7.2458 -7.1506 -7.1506 -7.1004 -7.1004 -7.0137 -7.0137 -6.9554 -6.9554 -6.8858 -6.8858 -6.8263 -6.8263 -6.8129 -6.8129 -3.7322 -3.7322 -3.7135 -3.7135 3.6095 3.6095 3.6392 3.6392 3.9912 3.9912 4.0767 4.0767 4.3269 4.3269 4.3916 4.3916 5.8896 5.8896 6.0578 6.0578 6.7096 6.7096 6.8830 6.8830 7.4548 7.4548 7.7661 7.7662 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 0.9989 0.9989 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 4.4846 ev ! total energy = -396.18902400 Ry Harris-Foulkes estimate = -396.18902400 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -94.65856091 Ry hartree contribution = 65.11829635 Ry xc contribution = -139.07101760 Ry ewald contribution = -227.57763241 Ry smearing contrib. (-TS) = -0.00010943 Ry convergence has been achieved in 10 iterations Writing output data file Rb3As.save init_run : 1.74s CPU 1.85s WALL ( 1 calls) electrons : 23.96s CPU 25.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.90s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 18.99s CPU 19.20s WALL ( 10 calls) sum_band : 3.72s CPU 4.16s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.14s CPU 1.63s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 168 calls) cegterg : 17.83s CPU 18.01s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.57s WALL ( 80 calls) addusdens : 0.58s CPU 0.99s WALL ( 10 calls) Called by *egterg: h_psi : 11.74s CPU 11.93s WALL ( 433 calls) s_psi : 0.99s CPU 1.03s WALL ( 433 calls) g_psi : 0.02s CPU 0.02s WALL ( 345 calls) cdiaghg : 3.86s CPU 3.92s WALL ( 425 calls) cegterg:over : 0.66s CPU 0.62s WALL ( 345 calls) cegterg:upda : 0.59s CPU 0.54s WALL ( 345 calls) cegterg:last : 0.18s CPU 0.19s WALL ( 80 calls) cdiaghg:chol : 0.22s CPU 0.23s WALL ( 425 calls) cdiaghg:inve : 0.14s CPU 0.15s WALL ( 425 calls) cdiaghg:para : 0.24s CPU 0.26s WALL ( 850 calls) Called by h_psi: h_psi:vloc : 9.82s CPU 10.01s WALL ( 433 calls) h_psi:vnl : 1.89s CPU 1.89s WALL ( 433 calls) add_vuspsi : 1.03s CPU 1.03s WALL ( 433 calls) General routines calbec : 1.18s CPU 1.17s WALL ( 513 calls) fft : 0.16s CPU 0.17s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 11.20s CPU 11.25s WALL ( 73860 calls) interpolate : 0.07s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 3.60s CPU 3.72s WALL ( 74269 calls) PWSCF : 27.72s CPU 29.94s WALL This run was terminated on: 19:36:39 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=