Program PWSCF v.5.1.1 starts on 10Nov2015 at 0:12:11 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 34 9 2403 1040 155 Max 60 35 10 2408 1058 160 Sum 2869 1649 465 115505 50541 7497 bravais-lattice index = 14 lattice parameter (alat) = 10.5040 a.u. unit-cell volume = 1158.9499 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.504004 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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: /home/autes/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 PseudoPot. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 115505 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 50541 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 264, 76) NL pseudopotentials 0.41 Mb ( 132, 206) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2408) G-vector shells 0.00 Mb ( 548) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 264, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.48 Mb ( 206, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.90856, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 57.0 secs per-process dynamical memory: 48.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 68.8 secs total energy = -378.61336575 Ry Harris-Foulkes estimate = -379.57088932 Ry estimated scf accuracy < 2.18101508 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 3.5 total cpu time spent up to now is 75.7 secs total energy = -378.95717143 Ry Harris-Foulkes estimate = -378.99378626 Ry estimated scf accuracy < 0.12905635 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 6.7 total cpu time spent up to now is 84.8 secs total energy = -379.00266579 Ry Harris-Foulkes estimate = -379.02209959 Ry estimated scf accuracy < 0.07326859 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 88.8 secs total energy = -378.99475691 Ry Harris-Foulkes estimate = -379.00510639 Ry estimated scf accuracy < 0.02795502 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 4.8 total cpu time spent up to now is 96.6 secs total energy = -379.02972560 Ry Harris-Foulkes estimate = -379.03043374 Ry estimated scf accuracy < 0.08256996 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 1.1 total cpu time spent up to now is 100.7 secs total energy = -379.02772549 Ry Harris-Foulkes estimate = -379.02979113 Ry estimated scf accuracy < 0.08099920 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 104.7 secs total energy = -378.99053884 Ry Harris-Foulkes estimate = -379.02775763 Ry estimated scf accuracy < 0.07549114 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 4.3 total cpu time spent up to now is 111.7 secs total energy = -379.00754106 Ry Harris-Foulkes estimate = -379.00914943 Ry estimated scf accuracy < 0.00438630 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 1.7 total cpu time spent up to now is 116.0 secs total energy = -379.00804521 Ry Harris-Foulkes estimate = -379.00792552 Ry estimated scf accuracy < 0.00132329 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 4.8 total cpu time spent up to now is 122.7 secs total energy = -379.00808585 Ry Harris-Foulkes estimate = -379.00830953 Ry estimated scf accuracy < 0.00133458 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 1.0 total cpu time spent up to now is 126.7 secs total energy = -379.00793361 Ry Harris-Foulkes estimate = -379.00810254 Ry estimated scf accuracy < 0.00083793 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 3.0 total cpu time spent up to now is 131.7 secs total energy = -379.00792696 Ry Harris-Foulkes estimate = -379.00798143 Ry estimated scf accuracy < 0.00029303 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 136.9 secs total energy = -379.00790943 Ry Harris-Foulkes estimate = -379.00795549 Ry estimated scf accuracy < 0.00017041 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 3.0 total cpu time spent up to now is 143.1 secs total energy = -379.00797376 Ry Harris-Foulkes estimate = -379.00796279 Ry estimated scf accuracy < 0.00013078 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 147.1 secs total energy = -379.00795706 Ry Harris-Foulkes estimate = -379.00797841 Ry estimated scf accuracy < 0.00015245 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 151.1 secs total energy = -379.00793924 Ry Harris-Foulkes estimate = -379.00795844 Ry estimated scf accuracy < 0.00011039 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.0 total cpu time spent up to now is 155.1 secs total energy = -379.00791819 Ry Harris-Foulkes estimate = -379.00794042 Ry estimated scf accuracy < 0.00006872 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.5 total cpu time spent up to now is 160.3 secs total energy = -379.00793282 Ry Harris-Foulkes estimate = -379.00793080 Ry estimated scf accuracy < 0.00000157 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 4.0 total cpu time spent up to now is 167.1 secs total energy = -379.00792853 Ry Harris-Foulkes estimate = -379.00793440 Ry estimated scf accuracy < 0.00001362 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 4.0 total cpu time spent up to now is 174.0 secs total energy = -379.00793083 Ry Harris-Foulkes estimate = -379.00793092 Ry estimated scf accuracy < 0.00000083 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 3.3 total cpu time spent up to now is 180.1 secs total energy = -379.00793028 Ry Harris-Foulkes estimate = -379.00793114 Ry estimated scf accuracy < 0.00000164 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 4.0 total cpu time spent up to now is 187.0 secs total energy = -379.00793021 Ry Harris-Foulkes estimate = -379.00793116 Ry estimated scf accuracy < 0.00000141 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 4.0 total cpu time spent up to now is 194.1 secs total energy = -379.00793103 Ry Harris-Foulkes estimate = -379.00793155 Ry estimated scf accuracy < 0.00000274 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 199.1 secs total energy = -379.00793086 Ry Harris-Foulkes estimate = -379.00793110 Ry estimated scf accuracy < 0.00000122 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.6 total cpu time spent up to now is 203.9 secs total energy = -379.00793067 Ry Harris-Foulkes estimate = -379.00793090 Ry estimated scf accuracy < 0.00000058 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 209.1 secs total energy = -379.00793082 Ry Harris-Foulkes estimate = -379.00793082 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 5.0 total cpu time spent up to now is 215.7 secs total energy = -379.00793083 Ry Harris-Foulkes estimate = -379.00793084 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 4.0 total cpu time spent up to now is 222.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6355 PWs) bands (ev): -20.6239 -20.6239 -20.3118 -20.3118 -20.3118 -20.3118 -20.3117 -20.3117 -13.8664 -13.8664 -10.5804 -10.5804 -10.5804 -10.5804 -10.5785 -10.5785 -5.5051 -5.5051 -5.4084 -5.4084 -5.4084 -5.4084 -4.7781 -4.7781 -4.6461 -4.6461 -4.6461 -4.6461 -4.4464 -4.4464 -4.3510 -4.3510 -4.0844 -4.0844 -4.0844 -4.0844 -3.7776 -3.7776 -3.7776 -3.7776 -1.4215 -1.4215 1.3027 1.3027 1.3027 1.3027 1.3174 1.3174 4.3023 4.3023 4.3023 4.3023 5.3106 5.3106 5.3606 5.3606 5.3606 5.3606 6.2008 6.2008 6.2324 6.2324 6.2324 6.2324 8.6804 8.6804 10.7815 10.7815 10.7815 10.7815 10.8148 10.8148 11.4225 11.4225 11.4225 11.4229 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 0.0000 0.2000 ( 6327 PWs) bands (ev): -20.6084 -20.6084 -20.3281 -20.3281 -20.3114 -20.3114 -20.3114 -20.3114 -13.8651 -13.8651 -10.5873 -10.5873 -10.5867 -10.5867 -10.5847 -10.5847 -5.5925 -5.5925 -5.4038 -5.4038 -5.3506 -5.3506 -4.8721 -4.8721 -4.6979 -4.6979 -4.5419 -4.5419 -4.4220 -4.4220 -4.3128 -4.3128 -4.1194 -4.1194 -4.0031 -4.0031 -3.7707 -3.7707 -3.7698 -3.7698 -1.3720 -1.3720 1.2963 1.2963 1.3017 1.3017 1.3111 1.3111 4.3092 4.3092 4.3150 4.3150 5.1356 5.1356 5.3559 5.3559 5.3868 5.3868 6.1594 6.1594 6.1815 6.1815 6.2176 6.2176 9.0757 9.0757 10.7613 10.7613 10.8954 10.8954 10.9601 10.9601 11.3856 11.3856 11.5493 11.5494 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 0.0000 0.4000 ( 6311 PWs) bands (ev): -20.5785 -20.5785 -20.3594 -20.3594 -20.3107 -20.3107 -20.3107 -20.3107 -13.8630 -13.8630 -10.5983 -10.5983 -10.5969 -10.5969 -10.5948 -10.5948 -5.7004 -5.7004 -5.3823 -5.3823 -5.2807 -5.2807 -4.9885 -4.9885 -4.6808 -4.6808 -4.4698 -4.4698 -4.4648 -4.4648 -4.2774 -4.2774 -4.1197 -4.1197 -3.9192 -3.9192 -3.7390 -3.7390 -3.7342 -3.7342 -1.3004 -1.3004 1.2871 1.2871 1.2981 1.2981 1.3028 1.3028 4.3178 4.3178 4.3303 4.3303 4.8671 4.8671 5.4043 5.4043 5.4341 5.4341 6.0755 6.0755 6.0928 6.0928 6.2030 6.2030 9.8654 9.8654 10.7054 10.7054 10.9612 10.9612 11.2485 11.2485 11.3231 11.3231 11.8540 11.8540 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 0.2000 0.2000 ( 6330 PWs) bands (ev): -20.5945 -20.5945 -20.3304 -20.3304 -20.3218 -20.3218 -20.3122 -20.3122 -13.8656 -13.8655 -10.5966 -10.5954 -10.5927 -10.5917 -10.5909 -10.5891 -5.6378 -5.6208 -5.4201 -5.3702 -5.3485 -5.3137 -4.9433 -4.9317 -4.7526 -4.6151 -4.5688 -4.4787 -4.4104 -4.4045 -4.3171 -4.2341 -4.1366 -4.0617 -4.0358 -3.9512 -3.8018 -3.7918 -3.7527 -3.6893 -1.3377 -1.3345 1.2768 1.2824 1.2896 1.2913 1.3318 1.3348 4.3053 4.3092 4.3234 4.3297 5.1221 5.1253 5.2493 5.2548 5.3792 5.3859 6.1295 6.1334 6.1518 6.1567 6.1835 6.1839 9.3777 9.3825 10.8450 10.8703 10.8766 10.8769 10.9950 11.0264 11.3804 11.3838 11.6808 11.6927 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 0.2000 0.4000 ( 6284 PWs) bands (ev): -20.5681 -20.5681 -20.3547 -20.3547 -20.3210 -20.3210 -20.3145 -20.3145 -13.8662 -13.8661 -10.6099 -10.6080 -10.6026 -10.6022 -10.5991 -10.5970 -5.7037 -5.6738 -5.4072 -5.3690 -5.2995 -5.2735 -5.0468 -5.0198 -4.7139 -4.6011 -4.5191 -4.4539 -4.4080 -4.4012 -4.3356 -4.1708 -4.1135 -4.0547 -3.9631 -3.8981 -3.8467 -3.7641 -3.7163 -3.6267 -1.2853 -1.2795 1.2531 1.2536 1.3064 1.3087 1.3354 1.3372 4.2959 4.2980 4.3444 4.3484 4.9288 4.9354 5.2787 5.2840 5.3963 5.4038 6.0651 6.0707 6.0816 6.0871 6.1563 6.1573 9.9822 9.9949 10.7255 10.7366 10.9524 10.9579 11.1853 11.2137 11.4545 11.4622 11.9324 11.9437 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 0.4000 0.4000 ( 6308 PWs) bands (ev): -20.5492 -20.5492 -20.3456 -20.3456 -20.3379 -20.3379 -20.3242 -20.3242 -13.8713 -13.8711 -10.6203 -10.6189 -10.6127 -10.6119 -10.6097 -10.6081 -5.6894 -5.6591 -5.4054 -5.4011 -5.2921 -5.2840 -5.1070 -5.0997 -4.6575 -4.5872 -4.4613 -4.4028 -4.3972 -4.3651 -4.2968 -4.2093 -4.0394 -3.9958 -3.9732 -3.9061 -3.8357 -3.8077 -3.6881 -3.6027 -1.2560 -1.2514 1.1979 1.1981 1.3491 1.3525 1.3708 1.3721 4.2478 4.2484 4.3858 4.3887 5.0361 5.0432 5.0813 5.0854 5.3545 5.3617 6.0414 6.0514 6.0604 6.0613 6.0784 6.0847 10.2788 10.3021 10.7618 10.7798 10.8447 10.8727 11.0076 11.0172 11.9072 11.9152 12.0503 12.0651 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 = 0.2000 0.2000 0.2000 ( 6322 PWs) bands (ev): -20.5823 -20.5823 -20.3332 -20.3332 -20.3214 -20.3214 -20.3213 -20.3213 -13.8674 -13.8674 -10.6006 -10.6004 -10.6004 -10.6004 -10.5976 -10.5976 -5.6465 -5.6465 -5.3983 -5.3518 -5.3518 -5.3022 -4.9907 -4.9907 -4.7420 -4.5604 -4.5604 -4.4798 -4.3922 -4.3922 -4.2612 -4.2612 -4.1179 -4.0335 -4.0335 -3.9474 -3.8026 -3.8005 -3.6988 -3.6988 -1.3118 -1.3118 1.2536 1.2536 1.3274 1.3274 1.3284 1.3325 4.3167 4.3178 4.3178 4.3247 5.1056 5.1056 5.2643 5.2643 5.2805 5.2944 6.1096 6.1096 6.1241 6.1309 6.1600 6.1600 9.5763 9.5763 10.8583 10.8583 10.8956 10.9255 10.9255 10.9482 11.4867 11.4867 11.8338 11.8355 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 = 0.2000 0.2000 0.4000 ( 6315 PWs) bands (ev): -20.5596 -20.5596 -20.3513 -20.3513 -20.3255 -20.3255 -20.3207 -20.3207 -13.8705 -13.8704 -10.6155 -10.6139 -10.6118 -10.6107 -10.6064 -10.6041 -5.6845 -5.6525 -5.4047 -5.3352 -5.3201 -5.2745 -5.0850 -5.0579 -4.6842 -4.5502 -4.5104 -4.4408 -4.3882 -4.3831 -4.3085 -4.2053 -4.0679 -4.0254 -3.9699 -3.9022 -3.8457 -3.8140 -3.7010 -3.6416 -1.2758 -1.2709 1.2597 1.2612 1.3198 1.3206 1.3457 1.3463 4.3070 4.3081 4.3340 4.3372 4.9667 4.9762 5.2329 5.2350 5.3149 5.3248 6.0554 6.0570 6.0792 6.0801 6.1249 6.1270 9.9659 9.9771 10.6716 10.6875 10.8851 10.8883 10.9888 11.0204 11.6820 11.6826 11.9620 11.9625 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 = 0.2000 0.4000 0.4000 ( 6280 PWs) bands (ev): -20.5443 -20.5443 -20.3448 -20.3447 -20.3374 -20.3374 -20.3284 -20.3284 -13.8775 -13.8774 -10.6266 -10.6253 -10.6220 -10.6212 -10.6194 -10.6176 -5.6415 -5.6167 -5.3752 -5.3751 -5.2907 -5.2864 -5.1329 -5.1248 -4.6078 -4.5321 -4.4460 -4.3989 -4.3727 -4.3563 -4.2865 -4.2292 -4.0401 -3.9797 -3.9605 -3.8976 -3.8429 -3.8394 -3.7377 -3.6793 -1.2576 -1.2548 1.2524 1.2535 1.3506 1.3541 1.3719 1.3726 4.2779 4.2787 4.3678 4.3699 5.0327 5.0387 5.0813 5.0858 5.2630 5.2714 6.0356 6.0416 6.0543 6.0543 6.0713 6.0752 10.0904 10.1049 10.5190 10.5343 10.6092 10.6396 10.8539 10.8543 11.9334 11.9370 12.2382 12.2485 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 = 0.4000 0.4000 0.4000 ( 6299 PWs) bands (ev): -20.5360 -20.5360 -20.3424 -20.3424 -20.3367 -20.3367 -20.3366 -20.3366 -13.8874 -13.8874 -10.6372 -10.6372 -10.6366 -10.6366 -10.6329 -10.6329 -5.5384 -5.5384 -5.3221 -5.3221 -5.3134 -5.2798 -5.1788 -5.1788 -4.5136 -4.4398 -4.4398 -4.3877 -4.3332 -4.3332 -4.2732 -4.2732 -4.0422 -3.9473 -3.9473 -3.9082 -3.8771 -3.8380 -3.8211 -3.8211 -1.2547 -1.2547 1.3291 1.3291 1.3630 1.3630 1.3768 1.3773 4.3384 4.3388 4.3388 4.3405 5.0348 5.0348 5.0850 5.0850 5.0901 5.1018 6.0234 6.0234 6.0379 6.0395 6.0500 6.0500 10.0006 10.0006 10.2192 10.2364 10.2364 10.2482 10.7162 10.7162 12.0857 12.0857 12.3938 12.4104 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 the Fermi energy is 8.3015 ev ! total energy = -379.00793083 Ry Harris-Foulkes estimate = -379.00793083 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.41277897 Ry hartree contribution = 93.12735610 Ry xc contribution = -112.26651598 Ry ewald contribution = -238.45599199 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file Rb4CO4.save init_run : 6.82s CPU 24.38s WALL ( 1 calls) electrons : 159.51s CPU 165.78s WALL ( 1 calls) Called by init_run: wfcinit : 2.41s CPU 3.57s WALL ( 1 calls) potinit : 0.65s CPU 2.71s WALL ( 1 calls) Called by electrons: c_bands : 127.63s CPU 130.63s WALL ( 28 calls) sum_band : 19.74s CPU 20.59s WALL ( 28 calls) v_of_rho : 0.65s CPU 1.73s WALL ( 29 calls) v_h : 0.03s CPU 0.09s WALL ( 29 calls) v_xc : 0.62s CPU 1.12s WALL ( 29 calls) newd : 11.01s CPU 11.56s WALL ( 29 calls) mix_rho : 0.61s CPU 1.92s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.33s WALL ( 570 calls) cegterg : 122.61s CPU 125.36s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.99s CPU 2.08s WALL ( 280 calls) addusdens : 3.88s CPU 3.95s WALL ( 28 calls) Called by *egterg: h_psi : 56.15s CPU 57.12s WALL ( 1168 calls) s_psi : 8.54s CPU 8.69s WALL ( 1168 calls) g_psi : 0.15s CPU 0.13s WALL ( 878 calls) cdiaghg : 36.52s CPU 37.46s WALL ( 1158 calls) cegterg:over : 10.07s CPU 9.85s WALL ( 878 calls) cegterg:upda : 2.41s CPU 2.86s WALL ( 878 calls) cegterg:last : 1.22s CPU 1.31s WALL ( 280 calls) Called by h_psi: h_psi:vloc : 38.57s CPU 39.24s WALL ( 1168 calls) h_psi:vnl : 17.47s CPU 17.68s WALL ( 1168 calls) add_vuspsi : 6.53s CPU 6.92s WALL ( 1168 calls) General routines calbec : 14.86s CPU 14.61s WALL ( 1448 calls) fft : 1.55s CPU 3.11s WALL ( 883 calls) ffts : 0.08s CPU 0.22s WALL ( 228 calls) fftw : 43.32s CPU 43.96s WALL ( 258408 calls) interpolate : 0.41s CPU 0.57s WALL ( 228 calls) Parallel routines fft_scatter : 29.92s CPU 29.91s WALL ( 259519 calls) PWSCF : 2m51.72s CPU 3m50.66s WALL This run was terminated on: 0:15:59 10Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=