Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:34 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 31 20 5 1745 946 135 Max 32 21 6 1751 973 146 Sum 2241 1489 421 125869 69277 10233 bravais-lattice index = 14 lattice parameter (alat) = 10.1346 a.u. unit-cell volume = 1643.7821 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 10.134600 celldm(2)= 1.000000 celldm(3)= 1.579153 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 1.579153 ) 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 0.633251 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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. # 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 Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2110836), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2110836), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2110836), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2110836), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2110836), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2110836), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 125869 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 69277 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 256, 58) NL pseudopotentials 0.40 Mb ( 128, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1749) G-vector shells 0.01 Mb ( 868) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 256, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.94343, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 15.2 secs per-process dynamical memory: 54.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 6.3 total cpu time spent up to now is 21.4 secs total energy = -308.59710832 Ry Harris-Foulkes estimate = -308.77717370 Ry estimated scf accuracy < 0.28422314 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-04, avg # of iterations = 5.4 total cpu time spent up to now is 24.6 secs total energy = -308.62021775 Ry Harris-Foulkes estimate = -308.77122389 Ry estimated scf accuracy < 0.31296626 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-04, avg # of iterations = 5.5 total cpu time spent up to now is 27.3 secs total energy = -308.69454877 Ry Harris-Foulkes estimate = -308.71314770 Ry estimated scf accuracy < 0.04738685 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-05, avg # of iterations = 5.2 total cpu time spent up to now is 30.0 secs total energy = -308.70433472 Ry Harris-Foulkes estimate = -308.70455479 Ry estimated scf accuracy < 0.00161694 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.37E-06, avg # of iterations = 12.9 total cpu time spent up to now is 35.0 secs total energy = -308.70480723 Ry Harris-Foulkes estimate = -308.70493883 Ry estimated scf accuracy < 0.00034747 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.24E-07, avg # of iterations = 4.4 total cpu time spent up to now is 37.4 secs total energy = -308.70482924 Ry Harris-Foulkes estimate = -308.70484447 Ry estimated scf accuracy < 0.00003255 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 5.8 total cpu time spent up to now is 40.5 secs total energy = -308.70485422 Ry Harris-Foulkes estimate = -308.70486236 Ry estimated scf accuracy < 0.00002788 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-08, avg # of iterations = 1.2 total cpu time spent up to now is 42.3 secs total energy = -308.70485045 Ry Harris-Foulkes estimate = -308.70485537 Ry estimated scf accuracy < 0.00000955 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 4.9 total cpu time spent up to now is 45.0 secs total energy = -308.70485479 Ry Harris-Foulkes estimate = -308.70485588 Ry estimated scf accuracy < 0.00000284 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-09, avg # of iterations = 3.0 total cpu time spent up to now is 47.1 secs total energy = -308.70485496 Ry Harris-Foulkes estimate = -308.70485508 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-10, avg # of iterations = 5.0 total cpu time spent up to now is 50.0 secs total energy = -308.70485518 Ry Harris-Foulkes estimate = -308.70485520 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.3 total cpu time spent up to now is 52.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8679 PWs) bands (ev): -36.3865 -36.3865 -36.3718 -36.3718 -23.0708 -23.0708 -23.0551 -23.0551 -17.6832 -17.6832 -17.6369 -17.6369 -17.3159 -17.3159 -17.3000 -17.3000 -17.2804 -17.2804 -17.2179 -17.2179 -7.8141 -7.8141 -7.7378 -7.7378 -6.9546 -6.9546 -6.9464 -6.9464 -6.8832 -6.8832 -6.8356 -6.8356 -3.5839 -3.5839 -3.1334 -3.1334 2.6162 2.6162 3.4071 3.4071 3.6814 3.6814 3.8157 3.8157 3.9605 3.9605 3.9738 3.9738 5.5809 5.5809 6.2297 6.2298 6.3329 6.3329 6.3994 6.3994 7.6918 7.6918 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 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 0.2111 ( 8666 PWs) bands (ev): -36.3865 -36.3865 -36.3717 -36.3717 -23.0709 -23.0709 -23.0551 -23.0551 -17.6831 -17.6831 -17.6369 -17.6369 -17.3159 -17.3159 -17.2999 -17.2999 -17.2804 -17.2804 -17.2178 -17.2178 -7.8135 -7.8135 -7.7399 -7.7399 -6.9527 -6.9527 -6.9466 -6.9466 -6.8897 -6.8897 -6.8354 -6.8354 -3.5146 -3.5146 -3.1761 -3.1761 2.6265 2.6265 3.0701 3.0701 3.6575 3.6575 3.7469 3.7469 3.9196 3.9196 4.0181 4.0181 6.1413 6.1413 6.3415 6.3415 6.4869 6.4869 7.0129 7.0129 7.2484 7.2484 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 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2000-0.0000 ( 8640 PWs) bands (ev): -36.3850 -36.3850 -36.3731 -36.3731 -23.0691 -23.0691 -23.0564 -23.0564 -17.6784 -17.6784 -17.6408 -17.6408 -17.3075 -17.3075 -17.2990 -17.2990 -17.2834 -17.2834 -17.2281 -17.2281 -7.8106 -7.8106 -7.7490 -7.7490 -6.9569 -6.9569 -6.9492 -6.9492 -6.8799 -6.8799 -6.8475 -6.8475 -3.4932 -3.4932 -3.1256 -3.1256 2.7515 2.7515 3.1473 3.1473 3.3710 3.3710 3.7196 3.7196 3.8525 3.8525 3.9661 3.9661 6.3160 6.3160 6.3832 6.3832 6.4106 6.4106 6.6438 6.6438 7.5321 7.5321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2111 ( 8644 PWs) bands (ev): -36.3850 -36.3850 -36.3731 -36.3731 -23.0692 -23.0692 -23.0564 -23.0564 -17.6784 -17.6784 -17.6408 -17.6408 -17.3075 -17.3075 -17.2990 -17.2990 -17.2834 -17.2834 -17.2281 -17.2281 -7.8103 -7.8103 -7.7507 -7.7507 -6.9578 -6.9578 -6.9494 -6.9494 -6.8831 -6.8831 -6.8465 -6.8465 -3.4357 -3.4357 -3.1564 -3.1564 2.6549 2.6549 2.8791 2.8791 3.5409 3.5409 3.6558 3.6558 3.8768 3.8768 3.9389 3.9389 6.4163 6.4163 6.5415 6.5415 6.8085 6.8085 6.9970 6.9970 7.1743 7.1743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 8658 PWs) bands (ev): -36.3813 -36.3813 -36.3768 -36.3768 -23.0649 -23.0649 -23.0600 -23.0600 -17.6663 -17.6663 -17.6518 -17.6518 -17.2962 -17.2962 -17.2905 -17.2905 -17.2838 -17.2838 -17.2540 -17.2540 -7.7980 -7.7980 -7.7746 -7.7746 -6.9614 -6.9614 -6.9526 -6.9526 -6.8758 -6.8758 -6.8644 -6.8644 -3.2984 -3.2984 -3.1558 -3.1558 2.6550 2.6550 2.6912 2.6912 3.4138 3.4138 3.6858 3.6858 3.8438 3.8438 3.9611 3.9611 6.4275 6.4275 6.6706 6.6706 6.9405 6.9406 7.0241 7.0241 7.1406 7.1408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2111 ( 8637 PWs) bands (ev): -36.3813 -36.3813 -36.3768 -36.3768 -23.0649 -23.0649 -23.0600 -23.0600 -17.6662 -17.6662 -17.6518 -17.6518 -17.2962 -17.2962 -17.2905 -17.2905 -17.2838 -17.2838 -17.2540 -17.2540 -7.7983 -7.7983 -7.7755 -7.7755 -6.9635 -6.9635 -6.9545 -6.9545 -6.8751 -6.8751 -6.8631 -6.8631 -3.2686 -3.2686 -3.1582 -3.1582 2.4893 2.4893 2.5069 2.5069 3.5850 3.5850 3.6919 3.6919 3.8840 3.8840 3.9786 3.9786 6.6451 6.6451 6.6956 6.6958 6.7314 6.7315 7.0796 7.0796 7.2202 7.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 8659 PWs) bands (ev): -36.3839 -36.3839 -36.3742 -36.3742 -23.0677 -23.0677 -23.0574 -23.0574 -17.6756 -17.6756 -17.6449 -17.6449 -17.3120 -17.3120 -17.2898 -17.2898 -17.2862 -17.2862 -17.2318 -17.2318 -7.8077 -7.8077 -7.7582 -7.7582 -6.9678 -6.9678 -6.9383 -6.9383 -6.8890 -6.8890 -6.8499 -6.8499 -3.4176 -3.4176 -3.1175 -3.1175 2.7710 2.7710 3.0917 3.0917 3.3068 3.3068 3.4634 3.4634 3.7523 3.7523 4.0366 4.0366 6.1745 6.1745 6.3216 6.3216 6.8193 6.8193 7.0125 7.0125 7.4030 7.4030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2111 ( 8650 PWs) bands (ev): -36.3839 -36.3839 -36.3742 -36.3742 -23.0677 -23.0677 -23.0574 -23.0574 -17.6756 -17.6756 -17.6449 -17.6449 -17.3119 -17.3119 -17.2898 -17.2898 -17.2862 -17.2862 -17.2319 -17.2319 -7.8076 -7.8076 -7.7594 -7.7594 -6.9689 -6.9689 -6.9396 -6.9396 -6.8897 -6.8897 -6.8497 -6.8497 -3.3690 -3.3690 -3.1403 -3.1403 2.6290 2.6290 2.9363 2.9363 3.2091 3.2091 3.5946 3.5946 3.8018 3.8018 4.0173 4.0173 6.3058 6.3058 6.6847 6.6847 7.0028 7.0028 7.1413 7.1413 7.2398 7.2399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 8678 PWs) bands (ev): -36.3809 -36.3809 -36.3772 -36.3772 -23.0642 -23.0642 -23.0603 -23.0603 -17.6672 -17.6672 -17.6552 -17.6552 -17.3111 -17.3111 -17.3020 -17.3020 -17.2651 -17.2651 -17.2446 -17.2446 -7.7976 -7.7976 -7.7787 -7.7787 -6.9773 -6.9773 -6.9276 -6.9276 -6.9038 -6.9038 -6.8541 -6.8541 -3.2560 -3.2560 -3.1394 -3.1394 2.5947 2.5947 2.6986 2.6986 3.4520 3.4520 3.6331 3.6331 3.7189 3.7189 3.9648 3.9648 6.0938 6.0938 6.1789 6.1789 6.8602 6.8602 7.0448 7.0449 7.3818 7.3818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2111 ( 8674 PWs) bands (ev): -36.3809 -36.3809 -36.3772 -36.3772 -23.0642 -23.0642 -23.0603 -23.0603 -17.6672 -17.6672 -17.6553 -17.6553 -17.3110 -17.3110 -17.3020 -17.3020 -17.2650 -17.2650 -17.2446 -17.2446 -7.7978 -7.7978 -7.7793 -7.7793 -6.9785 -6.9785 -6.9298 -6.9298 -6.9027 -6.9027 -6.8539 -6.8539 -3.2299 -3.2299 -3.1407 -3.1407 2.4663 2.4663 2.5888 2.5888 3.3632 3.3632 3.6704 3.6704 3.7787 3.7787 3.9941 3.9941 6.2960 6.2960 6.4990 6.4990 6.9062 6.9062 7.0366 7.0366 7.4192 7.4192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 8670 PWs) bands (ev): -36.3797 -36.3797 -36.3783 -36.3783 -23.0627 -23.0627 -23.0612 -23.0612 -17.6671 -17.6671 -17.6624 -17.6624 -17.3200 -17.3200 -17.3162 -17.3162 -17.2454 -17.2454 -17.2378 -17.2378 -7.7950 -7.7950 -7.7878 -7.7878 -6.9785 -6.9785 -6.9420 -6.9420 -6.8959 -6.8959 -6.8600 -6.8600 -3.1714 -3.1714 -3.1261 -3.1261 2.4751 2.4751 2.5446 2.5446 3.4949 3.4949 3.6328 3.6328 3.8408 3.8408 3.9745 3.9745 5.7222 5.7222 5.8333 5.8333 6.6151 6.6151 6.6945 6.6945 7.6702 7.6704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2111 ( 8679 PWs) bands (ev): -36.3797 -36.3797 -36.3783 -36.3783 -23.0627 -23.0627 -23.0612 -23.0612 -17.6671 -17.6671 -17.6624 -17.6624 -17.3200 -17.3200 -17.3162 -17.3162 -17.2454 -17.2454 -17.2378 -17.2378 -7.7950 -7.7950 -7.7880 -7.7880 -6.9787 -6.9787 -6.9411 -6.9411 -6.8977 -6.8977 -6.8605 -6.8605 -3.1556 -3.1556 -3.1216 -3.1216 2.4140 2.4140 2.5246 2.5246 3.3414 3.3414 3.6467 3.6467 3.7305 3.7305 3.9151 3.9151 6.0751 6.0751 6.2108 6.2108 6.8385 6.8385 6.8562 6.8562 7.6173 7.6173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9608 ev ! total energy = -308.70485518 Ry Harris-Foulkes estimate = -308.70485519 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -125.53978321 Ry hartree contribution = 72.92882998 Ry xc contribution = -87.52985143 Ry ewald contribution = -168.56405052 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file RbCaSb.save init_run : 1.41s CPU 1.51s WALL ( 1 calls) electrons : 36.54s CPU 37.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.78s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 30.19s CPU 30.62s WALL ( 13 calls) sum_band : 4.84s CPU 4.89s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.07s WALL ( 13 calls) newd : 1.46s CPU 1.47s WALL ( 13 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 324 calls) cegterg : 29.03s CPU 29.35s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.01s WALL ( 156 calls) addusdens : 0.96s CPU 0.95s WALL ( 13 calls) Called by *egterg: h_psi : 15.25s CPU 15.51s WALL ( 1021 calls) s_psi : 1.08s CPU 1.07s WALL ( 1021 calls) g_psi : 0.03s CPU 0.03s WALL ( 853 calls) cdiaghg : 10.94s CPU 10.91s WALL ( 997 calls) cegterg:over : 0.90s CPU 0.96s WALL ( 853 calls) cegterg:upda : 0.75s CPU 0.76s WALL ( 853 calls) cegterg:last : 0.21s CPU 0.22s WALL ( 159 calls) cdiaghg:chol : 0.52s CPU 0.48s WALL ( 997 calls) cdiaghg:inve : 0.28s CPU 0.26s WALL ( 997 calls) cdiaghg:para : 0.58s CPU 0.61s WALL ( 1994 calls) Called by h_psi: h_psi:vloc : 12.83s CPU 13.12s WALL ( 1021 calls) h_psi:vnl : 2.37s CPU 2.36s WALL ( 1021 calls) add_vuspsi : 1.24s CPU 1.24s WALL ( 1021 calls) General routines calbec : 1.44s CPU 1.46s WALL ( 1177 calls) fft : 0.18s CPU 0.19s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 14.46s CPU 14.81s WALL ( 120984 calls) interpolate : 0.08s CPU 0.08s WALL ( 104 calls) Parallel routines fft_scatter : 9.78s CPU 10.31s WALL ( 121485 calls) PWSCF : 41.72s CPU 54.56s WALL This run was terminated on: 5:49:28 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=