Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 8 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 45 13 2388 1011 157 Max 82 46 14 2391 1026 160 Sum 2917 1649 481 85993 36705 5689 bravais-lattice index = 14 lattice parameter (alat) = 10.6054 a.u. unit-cell volume = 869.0505 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 10.605445 celldm(2)= 1.000000 celldm(3)= 0.728548 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.728548 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.372592 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) Rb 9.00 85.46780 Rb( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2745185), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5490370), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2745185), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.5490370), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2745185), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.5490370), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2745185), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.5490370), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2745185), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.5490370), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2745185), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.5490370), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 85993 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 36705 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 258, 40) NL pseudopotentials 0.22 Mb ( 129, 112) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2389) G-vector shells 0.01 Mb ( 1115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 258, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.95366, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 35.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 4.1 secs total energy = -140.28099147 Ry Harris-Foulkes estimate = -141.12180477 Ry estimated scf accuracy < 1.28564176 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 2.2 total cpu time spent up to now is 5.4 secs total energy = -140.56231706 Ry Harris-Foulkes estimate = -140.74989801 Ry estimated scf accuracy < 0.33957691 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 2.2 total cpu time spent up to now is 6.7 secs total energy = -140.63623205 Ry Harris-Foulkes estimate = -140.63858980 Ry estimated scf accuracy < 0.00631666 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 6.2 total cpu time spent up to now is 8.5 secs total energy = -140.63756378 Ry Harris-Foulkes estimate = -140.63755372 Ry estimated scf accuracy < 0.00009837 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-07, avg # of iterations = 4.3 total cpu time spent up to now is 10.2 secs total energy = -140.63759211 Ry Harris-Foulkes estimate = -140.63758277 Ry estimated scf accuracy < 0.00000679 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 11.5 secs total energy = -140.63759345 Ry Harris-Foulkes estimate = -140.63759345 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 2.1 total cpu time spent up to now is 12.8 secs total energy = -140.63759350 Ry Harris-Foulkes estimate = -140.63759350 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 14.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -22.8071 -22.8071 -22.7623 -22.7623 -7.6822 -7.6822 -7.4254 -7.4254 -6.9623 -6.9623 -6.6632 -6.6632 -6.5745 -6.5745 -6.5192 -6.5192 -5.3915 -5.3915 -4.5959 -4.5959 0.0746 0.0746 0.1748 0.1748 0.2390 0.2390 0.8130 0.8130 0.8345 0.8345 1.1065 1.1065 7.5568 7.5568 7.6276 7.6276 7.7465 7.7466 8.5016 8.5016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2745 ( 4557 PWs) bands (ev): -22.7965 -22.7965 -22.7560 -22.7560 -7.6763 -7.6763 -7.5270 -7.5270 -6.8970 -6.8970 -6.8468 -6.8468 -6.6874 -6.6874 -6.5599 -6.5599 -4.9642 -4.9642 -4.4736 -4.4736 -0.1639 -0.1639 0.0300 0.0300 0.0716 0.0716 0.6893 0.6893 0.7265 0.7265 0.7420 0.7420 7.6599 7.6599 8.0697 8.0697 8.3316 8.3316 9.4999 9.4999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5490 ( 4608 PWs) bands (ev): -22.7785 -22.7785 -22.7466 -22.7466 -7.7922 -7.7922 -7.6544 -7.6544 -6.9648 -6.9648 -6.8511 -6.8511 -6.7738 -6.7738 -6.5496 -6.5496 -4.3898 -4.3898 -4.2461 -4.2461 -0.6611 -0.6611 -0.2066 -0.2066 -0.1934 -0.1934 0.0461 0.0461 0.5850 0.5850 0.5890 0.5890 8.8737 8.8737 8.9845 8.9845 9.3254 9.3254 9.4224 9.4224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 4575 PWs) bands (ev): -22.8003 -22.8003 -22.7685 -22.7685 -7.6806 -7.6806 -7.5047 -7.5047 -6.9756 -6.9756 -6.7538 -6.7538 -6.6419 -6.6419 -6.5501 -6.5501 -5.0118 -5.0118 -4.4670 -4.4670 -0.1682 -0.1682 0.2619 0.2619 0.4083 0.4083 0.4438 0.4438 0.6858 0.6858 1.0584 1.0584 7.9000 7.9000 8.0160 8.0160 8.3687 8.3687 8.4538 8.4538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2745 ( 4581 PWs) bands (ev): -22.7903 -22.7903 -22.7617 -22.7617 -7.6779 -7.6779 -7.5703 -7.5703 -6.9369 -6.9369 -6.8320 -6.8320 -6.7357 -6.7357 -6.5987 -6.5987 -4.7571 -4.7571 -4.4054 -4.4054 -0.1634 -0.1634 0.1130 0.1130 0.1545 0.1545 0.3656 0.3656 0.5890 0.5890 0.8062 0.8062 8.1401 8.1401 8.5610 8.5610 8.6174 8.6174 8.8464 8.8464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.5490 ( 4572 PWs) bands (ev): -22.7736 -22.7736 -22.7510 -22.7510 -7.7782 -7.7782 -7.6654 -7.6654 -6.9820 -6.9820 -6.8816 -6.8816 -6.7364 -6.7364 -6.5867 -6.5867 -4.4034 -4.4034 -4.2992 -4.2992 -0.5110 -0.5110 -0.1201 -0.1201 -0.0743 -0.0743 0.0989 0.0989 0.4300 0.4300 0.7030 0.7030 8.4852 8.4852 9.1885 9.1885 9.2143 9.2143 9.3550 9.3550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4598 PWs) bands (ev): -22.7841 -22.7841 -22.7841 -22.7841 -7.6351 -7.6351 -7.6351 -7.6351 -6.9234 -6.9234 -6.9234 -6.9234 -6.6047 -6.6047 -6.6047 -6.6047 -4.5081 -4.5081 -4.5081 -4.5081 -0.1412 -0.1412 -0.1412 -0.1412 0.4345 0.4345 0.4345 0.4345 0.7798 0.7798 0.7798 0.7798 8.2668 8.2668 8.2668 8.2668 8.9535 8.9535 8.9535 8.9535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2745 ( 4596 PWs) bands (ev): -22.7757 -22.7757 -22.7757 -22.7757 -7.6494 -7.6494 -7.6494 -7.6494 -6.9166 -6.9166 -6.9166 -6.9166 -6.6793 -6.6793 -6.6793 -6.6793 -4.4533 -4.4533 -4.4533 -4.4533 -0.0169 -0.0169 -0.0169 -0.0169 0.3139 0.3139 0.3139 0.3139 0.5200 0.5200 0.5200 0.5200 8.6372 8.6372 8.6372 8.6372 9.2517 9.2517 9.2518 9.2519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5490 ( 4558 PWs) bands (ev): -22.7620 -22.7620 -22.7620 -22.7620 -7.7232 -7.7232 -7.7232 -7.7232 -6.9546 -6.9546 -6.9546 -6.9546 -6.6568 -6.6568 -6.6568 -6.6568 -4.3896 -4.3896 -4.3896 -4.3896 -0.2089 -0.2089 -0.2089 -0.2089 0.1179 0.1179 0.1179 0.1179 0.5429 0.5429 0.5429 0.5429 8.2626 8.2626 8.2626 8.2626 9.3811 9.3811 9.3811 9.3812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 4590 PWs) bands (ev): -22.7953 -22.7953 -22.7728 -22.7728 -7.7216 -7.7216 -7.6038 -7.6038 -6.9722 -6.9722 -6.8451 -6.8451 -6.6083 -6.6083 -6.5151 -6.5151 -4.7355 -4.7355 -4.3327 -4.3327 -0.4799 -0.4799 -0.0702 -0.0702 0.4696 0.4696 0.5354 0.5354 0.6771 0.6771 1.0942 1.0942 8.1887 8.1887 8.2173 8.2173 8.4804 8.4804 9.0062 9.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2745 ( 4585 PWs) bands (ev): -22.7858 -22.7858 -22.7655 -22.7655 -7.6972 -7.6972 -7.6236 -7.6236 -6.9770 -6.9770 -6.8795 -6.8795 -6.6965 -6.6965 -6.5918 -6.5918 -4.5870 -4.5870 -4.3277 -4.3277 -0.3447 -0.3447 -0.0567 -0.0567 0.2206 0.2206 0.3136 0.3136 0.5882 0.5882 1.0002 1.0002 8.3618 8.3618 8.6831 8.6831 8.7427 8.7427 8.9264 8.9264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5490 ( 4573 PWs) bands (ev): -22.7700 -22.7700 -22.7540 -22.7540 -7.7552 -7.7552 -7.6741 -7.6741 -7.0058 -7.0058 -6.9083 -6.9083 -6.7132 -6.7132 -6.6302 -6.6302 -4.4124 -4.4124 -4.3271 -4.3271 -0.4037 -0.4037 -0.1636 -0.1636 -0.0690 -0.0690 0.2145 0.2145 0.4481 0.4481 0.9298 0.9298 8.1196 8.1196 8.3314 8.3314 8.9474 8.9474 9.5514 9.5514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 4576 PWs) bands (ev): -22.7837 -22.7837 -22.7837 -22.7837 -7.7335 -7.7335 -7.7261 -7.7261 -6.9325 -6.9325 -6.9284 -6.9284 -6.5562 -6.5562 -6.5344 -6.5344 -4.3310 -4.3310 -4.3172 -4.3172 -0.5856 -0.5856 -0.5841 -0.5841 0.5826 0.5826 0.5873 0.5873 0.8711 0.8711 0.8753 0.8753 8.4686 8.4686 8.4689 8.4689 8.9314 8.9314 8.9410 8.9410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2745 ( 4578 PWs) bands (ev): -22.7753 -22.7753 -22.7753 -22.7753 -7.7034 -7.7034 -7.6935 -7.6935 -6.9637 -6.9637 -6.9546 -6.9546 -6.6445 -6.6445 -6.6117 -6.6117 -4.3468 -4.3468 -4.3260 -4.3260 -0.3813 -0.3813 -0.3764 -0.3764 0.3040 0.3040 0.3097 0.3097 0.8531 0.8531 0.8553 0.8553 8.4671 8.4671 8.4791 8.4791 9.2390 9.2390 9.2484 9.2484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5490 ( 4572 PWs) bands (ev): -22.7617 -22.7617 -22.7617 -22.7617 -7.7156 -7.7156 -7.7029 -7.7029 -6.9868 -6.9868 -6.9673 -6.9673 -6.7092 -6.7092 -6.6571 -6.6571 -4.4089 -4.4089 -4.3770 -4.3770 -0.1685 -0.1685 -0.1621 -0.1621 -0.0274 -0.0274 -0.0132 -0.0132 0.8829 0.8829 0.8860 0.8860 7.7629 7.7629 7.7771 7.7771 9.1791 9.1791 9.1996 9.1996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4576 PWs) bands (ev): -22.7834 -22.7834 -22.7834 -22.7834 -7.8134 -7.8134 -7.8134 -7.8134 -6.9325 -6.9325 -6.9325 -6.9325 -6.5017 -6.5017 -6.5017 -6.5017 -4.1195 -4.1195 -4.1195 -4.1195 -0.9419 -0.9419 -0.9419 -0.9419 0.6671 0.6671 0.6671 0.6671 0.9299 0.9299 0.9299 0.9299 8.5212 8.5212 8.5212 8.5212 9.1584 9.1584 9.1584 9.1584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2745 ( 4576 PWs) bands (ev): -22.7750 -22.7750 -22.7750 -22.7750 -7.7476 -7.7476 -7.7476 -7.7476 -6.9804 -6.9804 -6.9804 -6.9804 -6.5967 -6.5967 -6.5967 -6.5967 -4.2170 -4.2170 -4.2170 -4.2170 -0.6324 -0.6324 -0.6324 -0.6324 0.3683 0.3683 0.3683 0.3683 1.0027 1.0027 1.0027 1.0027 8.2441 8.2441 8.2441 8.2441 9.5952 9.5952 9.5952 9.5952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5490 ( 4524 PWs) bands (ev): -22.7614 -22.7614 -22.7614 -22.7614 -7.6982 -7.6982 -7.6982 -7.6982 -6.9859 -6.9859 -6.9859 -6.9859 -6.7193 -6.7193 -6.7193 -6.7193 -4.3996 -4.3996 -4.3996 -4.3996 -0.1393 -0.1393 -0.1393 -0.1393 -0.0326 -0.0326 -0.0326 -0.0326 1.1277 1.1277 1.1277 1.1277 7.3097 7.3097 7.3097 7.3097 9.4994 9.4995 9.4995 9.4997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5082 ev ! total energy = -140.63759350 Ry Harris-Foulkes estimate = -140.63759350 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -20.52972944 Ry hartree contribution = 20.76769456 Ry xc contribution = -50.59349915 Ry ewald contribution = -90.28205947 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbBH4.save init_run : 0.95s CPU 1.02s WALL ( 1 calls) electrons : 11.46s CPU 11.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.53s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 9.20s CPU 9.41s WALL ( 8 calls) sum_band : 1.76s CPU 1.78s WALL ( 8 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 0.05s WALL ( 9 calls) newd : 0.44s CPU 0.47s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 306 calls) cegterg : 8.76s CPU 8.91s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.34s WALL ( 144 calls) addusdens : 0.31s CPU 0.32s WALL ( 8 calls) Called by *egterg: h_psi : 5.65s CPU 5.77s WALL ( 611 calls) s_psi : 0.28s CPU 0.31s WALL ( 611 calls) g_psi : 0.01s CPU 0.02s WALL ( 449 calls) cdiaghg : 2.40s CPU 2.39s WALL ( 593 calls) cegterg:over : 0.30s CPU 0.28s WALL ( 449 calls) cegterg:upda : 0.25s CPU 0.25s WALL ( 449 calls) cegterg:last : 0.07s CPU 0.08s WALL ( 144 calls) cdiaghg:chol : 0.13s CPU 0.14s WALL ( 593 calls) cdiaghg:inve : 0.04s CPU 0.07s WALL ( 593 calls) cdiaghg:para : 0.12s CPU 0.14s WALL ( 1186 calls) Called by h_psi: h_psi:vloc : 4.84s CPU 4.98s WALL ( 611 calls) h_psi:vnl : 0.79s CPU 0.78s WALL ( 611 calls) add_vuspsi : 0.41s CPU 0.36s WALL ( 611 calls) General routines calbec : 0.49s CPU 0.53s WALL ( 755 calls) fft : 0.10s CPU 0.10s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 5.21s CPU 5.33s WALL ( 79104 calls) interpolate : 0.04s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 2.22s CPU 2.33s WALL ( 79435 calls) PWSCF : 14.22s CPU 15.36s WALL This run was terminated on: 14:23:23 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=