Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:23:50 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 band group 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 172 124 32 11984 7300 994 Max 173 125 33 11989 7320 1001 Sum 6217 4465 1185 431521 263209 35929 bravais-lattice index = 14 lattice parameter (alat) = 16.2592 a.u. unit-cell volume = 5859.7168 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 16.259202 celldm(2)= 1.107392 celldm(3)= 1.231055 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 1.107392 0.000000 ) a(3) = ( 0.000000 0.000000 1.231055 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.903023 -0.000000 ) b(3) = ( 0.000000 0.000000 0.812311 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Rb 9.00 85.46780 Rb( 1.00) As 5.00 74.92160 As( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6155277 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] 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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.6155277 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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 C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] 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 = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2707704), wk = 0.0740741 k( 3) = ( 0.0000000 0.3010076 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3010076 0.2707704), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2707704), wk = 0.1481481 k( 7) = ( 0.3333333 0.3010076 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3010076 0.2707704), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 431521 G-vectors FFT dimensions: ( 90, 96, 108) Smooth grid: 263209 G-vectors FFT dimensions: ( 72, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.46 Mb ( 1842, 230) NL pseudopotentials 9.22 Mb ( 921, 656) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.09 Mb ( 11989) G-vector shells 0.05 Mb ( 5966) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.86 Mb ( 1842, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 4.60 Mb ( 656, 2, 230) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 191.67565, renormalised to 192.00000 Starting wfc are 340 randomized atomic wfcs total cpu time spent up to now is 16.5 secs per-process dynamical memory: 6.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 43.7 secs total energy = -1227.96905517 Ry Harris-Foulkes estimate = -1229.78169391 Ry estimated scf accuracy < 2.42300783 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 6.5 total cpu time spent up to now is 84.2 secs total energy = -1226.64122518 Ry Harris-Foulkes estimate = -1230.79983631 Ry estimated scf accuracy < 12.71381794 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 4.2 total cpu time spent up to now is 118.3 secs total energy = -1228.48286819 Ry Harris-Foulkes estimate = -1229.67483978 Ry estimated scf accuracy < 6.02966737 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 2.0 total cpu time spent up to now is 141.7 secs total energy = -1229.11701577 Ry Harris-Foulkes estimate = -1229.17054023 Ry estimated scf accuracy < 0.21039409 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.9 total cpu time spent up to now is 170.6 secs total energy = -1229.12101202 Ry Harris-Foulkes estimate = -1229.13687505 Ry estimated scf accuracy < 0.05354777 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 2.5 total cpu time spent up to now is 195.3 secs total energy = -1229.12353402 Ry Harris-Foulkes estimate = -1229.12922532 Ry estimated scf accuracy < 0.01818266 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-06, avg # of iterations = 6.5 total cpu time spent up to now is 225.4 secs total energy = -1229.12663090 Ry Harris-Foulkes estimate = -1229.12735018 Ry estimated scf accuracy < 0.00193031 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 6.9 total cpu time spent up to now is 255.6 secs total energy = -1229.12688769 Ry Harris-Foulkes estimate = -1229.12701774 Ry estimated scf accuracy < 0.00030300 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 2.1 total cpu time spent up to now is 279.6 secs total energy = -1229.12693775 Ry Harris-Foulkes estimate = -1229.12694276 Ry estimated scf accuracy < 0.00001724 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 309.2 secs total energy = -1229.12694144 Ry Harris-Foulkes estimate = -1229.12694392 Ry estimated scf accuracy < 0.00000633 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 2.2 total cpu time spent up to now is 334.5 secs total energy = -1229.12694255 Ry Harris-Foulkes estimate = -1229.12694277 Ry estimated scf accuracy < 0.00000074 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 361.9 secs total energy = -1229.12694277 Ry Harris-Foulkes estimate = -1229.12694277 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-11, avg # of iterations = 2.2 total cpu time spent up to now is 386.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32949 PWs) bands (ev): -49.4130 -49.4130 -49.4129 -49.4129 -26.9570 -26.9570 -26.9570 -26.9570 -24.8594 -24.8594 -24.8594 -24.8594 -24.8448 -24.8448 -24.8448 -24.8448 -22.5677 -22.5677 -22.5656 -22.5656 -22.4731 -22.4731 -22.4715 -22.4715 -22.3214 -22.3214 -22.3187 -22.3187 -22.1642 -22.1642 -22.1625 -22.1625 -22.1616 -22.1616 -22.1609 -22.1609 -21.8707 -21.8707 -21.8698 -21.8698 -21.8665 -21.8665 -21.8625 -21.8625 -7.4012 -7.4012 -7.3846 -7.3846 -7.2838 -7.2838 -7.2538 -7.2538 -7.1869 -7.1869 -7.1326 -7.1326 -7.0494 -7.0494 -6.9837 -6.9837 -6.9631 -6.9631 -6.9296 -6.9296 -6.7605 -6.7605 -6.7352 -6.7352 -6.6876 -6.6876 -6.5962 -6.5962 -6.5417 -6.5417 -6.5260 -6.5260 -6.5018 -6.5018 -6.4668 -6.4668 -6.4300 -6.4300 -6.3810 -6.3810 -6.3459 -6.3459 -6.3082 -6.3082 -6.2353 -6.2353 -6.1734 -6.1734 -6.1629 -6.1629 -6.1303 -6.1303 -6.0999 -6.0999 -6.0766 -6.0766 -6.0709 -6.0709 -6.0501 -6.0501 -6.0144 -6.0144 -6.0006 -6.0006 -5.9714 -5.9714 -5.9436 -5.9436 -5.7920 -5.7920 -5.7793 -5.7793 -5.7491 -5.7491 -5.7289 -5.7289 -5.6947 -5.6947 -5.6700 -5.6700 -5.6081 -5.6081 -5.6046 -5.6046 -3.8885 -3.8885 -3.6045 -3.6045 -3.4231 -3.4231 -3.4006 -3.4006 -3.3907 -3.3907 -3.3818 -3.3818 -3.3382 -3.3382 -3.3043 -3.3043 3.1961 3.1961 3.3191 3.3191 3.6528 3.6528 3.6799 3.6799 3.7451 3.7451 3.7801 3.7801 3.7935 3.7935 3.8357 3.8357 3.8699 3.8699 3.9182 3.9182 3.9851 3.9851 4.0032 4.0032 4.0813 4.0813 4.1794 4.1794 4.2643 4.2643 4.2928 4.2928 4.3965 4.3965 4.5045 4.5045 4.9483 4.9483 5.0788 5.0788 5.1335 5.1335 5.1660 5.1660 5.2369 5.2369 5.3158 5.3158 6.2968 6.2968 6.9157 6.9157 6.9300 6.9300 6.9781 6.9781 7.0715 7.0715 7.1087 7.1087 7.1472 7.1472 7.1965 7.1965 7.5146 7.5146 7.6650 7.6650 7.7260 7.7260 7.8355 7.8355 7.9069 7.9069 8.1018 8.1018 8.1887 8.1887 8.1999 8.1999 8.4216 8.4216 8.4366 8.4366 8.5034 8.5035 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2708 ( 32856 PWs) bands (ev): -49.4128 -49.4128 -49.4128 -49.4128 -26.9570 -26.9570 -26.9570 -26.9570 -24.8594 -24.8594 -24.8594 -24.8594 -24.8448 -24.8448 -24.8448 -24.8448 -22.5672 -22.5672 -22.5661 -22.5661 -22.4727 -22.4727 -22.4719 -22.4719 -22.3208 -22.3208 -22.3194 -22.3194 -22.1639 -22.1639 -22.1628 -22.1628 -22.1617 -22.1617 -22.1608 -22.1608 -21.8709 -21.8709 -21.8706 -21.8706 -21.8649 -21.8649 -21.8631 -21.8631 -7.4003 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4.2588 4.2985 4.3159 4.3874 4.3944 4.5050 4.5147 4.9757 4.9921 5.0300 5.0664 5.0690 5.0973 5.1400 5.1664 5.1674 5.2176 5.2199 5.2400 6.4227 6.4252 6.6826 6.6961 6.9362 6.9495 6.9649 6.9846 7.0931 7.0932 7.1799 7.2102 7.2301 7.2766 7.3316 7.3529 7.4894 7.5210 7.5688 7.5689 7.8005 7.8052 7.9379 7.9382 7.9718 7.9917 8.0674 8.0723 8.1393 8.1481 8.2320 8.2440 8.3756 8.3862 8.4318 8.4382 8.5008 8.5157 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3010-0.0000 ( 32856 PWs) bands (ev): -49.4129 -49.4129 -49.4127 -49.4127 -26.9570 -26.9570 -26.9570 -26.9570 -24.8594 -24.8594 -24.8594 -24.8594 -24.8448 -24.8448 -24.8448 -24.8448 -22.5676 -22.5676 -22.5657 -22.5657 -22.4731 -22.4731 -22.4715 -22.4715 -22.3215 -22.3215 -22.3188 -22.3188 -22.1648 -22.1648 -22.1621 -22.1621 -22.1613 -22.1613 -22.1610 -22.1610 -21.8707 -21.8707 -21.8698 -21.8698 -21.8665 -21.8665 -21.8625 -21.8625 -7.4006 -7.3969 -7.3855 -7.3817 -7.2854 -7.2804 -7.2552 -7.2533 -7.1839 -7.1791 -7.1444 -7.1435 -7.0596 -7.0504 -6.9800 -6.9759 -6.9678 -6.9677 -6.9093 -6.9031 -6.7697 -6.7619 -6.7416 -6.7290 -6.6892 -6.6847 -6.6118 -6.6113 -6.5428 -6.5357 -6.5315 -6.5165 -6.5104 -6.5043 -6.4643 -6.4592 -6.4232 -6.4201 -6.3740 -6.3681 -6.3506 -6.3423 -6.3095 -6.3063 -6.2461 -6.2379 -6.1908 -6.1885 -6.1557 -6.1486 -6.1366 -6.1330 -6.1056 -6.0918 -6.0859 -6.0775 -6.0698 -6.0657 -6.0401 -6.0308 -6.0251 -6.0064 -6.0015 -5.9975 -5.9926 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3010 0.2708 ( 32909 PWs) bands (ev): -49.4129 -49.4129 -49.4128 -49.4128 -26.9570 -26.9570 -26.9570 -26.9570 -24.8594 -24.8594 -24.8594 -24.8594 -24.8448 -24.8448 -24.8448 -24.8448 -22.5671 -22.5671 -22.5661 -22.5661 -22.4727 -22.4727 -22.4719 -22.4719 -22.3208 -22.3208 -22.3195 -22.3195 -22.1644 -22.1644 -22.1630 -22.1630 -22.1612 -22.1612 -22.1606 -22.1606 -21.8709 -21.8709 -21.8706 -21.8706 -21.8649 -21.8649 -21.8631 -21.8631 -7.3993 -7.3917 -7.3899 -7.3830 -7.2782 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4.4718 4.4804 5.0022 5.0239 5.0689 5.0918 5.0997 5.1386 5.1636 5.1878 5.2066 5.2487 5.2674 5.3031 6.4649 6.4745 6.6933 6.7027 6.9553 6.9775 7.0340 7.0367 7.0621 7.0728 7.0938 7.1402 7.2155 7.2280 7.3668 7.3928 7.4144 7.4214 7.5912 7.5994 7.7730 7.7810 7.9008 7.9102 7.9531 7.9759 8.1327 8.1384 8.1613 8.1685 8.3192 8.3265 8.3791 8.3895 8.4508 8.4543 8.5377 8.5470 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.3333-0.0000-0.0000 ( 32904 PWs) bands (ev): -49.4129 -49.4129 -49.4129 -49.4129 -26.9570 -26.9570 -26.9570 -26.9570 -24.8594 -24.8594 -24.8594 -24.8594 -24.8448 -24.8448 -24.8448 -24.8448 -22.5670 -22.5670 -22.5660 -22.5660 -22.4729 -22.4729 -22.4722 -22.4722 -22.3208 -22.3208 -22.3195 -22.3195 -22.1635 -22.1635 -22.1622 -22.1622 -22.1621 -22.1621 -22.1613 -22.1613 -21.8697 -21.8697 -21.8680 -21.8680 -21.8676 -21.8676 -21.8643 -21.8643 -7.3959 -7.3959 -7.3872 -7.3872 -7.2763 -7.2763 -7.2611 -7.2611 -7.1716 -7.1716 -7.1442 -7.1442 -7.0371 -7.0371 -7.0058 -7.0058 -6.9563 -6.9563 -6.9394 -6.9394 -6.7414 -6.7414 -6.7205 -6.7205 -6.6883 -6.6883 -6.6349 -6.6349 -6.5287 -6.5287 -6.5245 -6.5245 -6.4928 -6.4928 -6.4713 -6.4713 -6.4261 -6.4261 -6.3941 -6.3941 -6.3449 -6.3449 -6.3189 -6.3189 -6.2156 -6.2156 -6.1899 -6.1899 -6.1503 -6.1503 -6.1299 -6.1299 -6.0976 -6.0976 -6.0794 -6.0794 -6.0575 -6.0575 -6.0396 -6.0396 -6.0211 -6.0211 -5.9968 -5.9968 -5.9900 -5.9900 -5.9606 -5.9606 -5.7813 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5.0658 5.0950 5.0987 5.1218 5.1503 5.1558 5.1881 5.1978 5.2003 6.5317 6.5367 6.6215 6.6354 6.7685 6.7728 6.8469 6.8590 7.0043 7.0047 7.0214 7.0235 7.3378 7.3614 7.4191 7.4262 7.5155 7.5175 7.5893 7.5991 7.8402 7.8585 7.8851 7.8895 8.1270 8.1341 8.2356 8.2392 8.3251 8.3290 8.3378 8.3467 8.5559 8.5597 8.6231 8.6268 8.7356 8.7410 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3010-0.0000 ( 32902 PWs) bands (ev): -49.4129 -49.4129 -49.4129 -49.4129 -26.9570 -26.9570 -26.9570 -26.9570 -24.8594 -24.8594 -24.8594 -24.8594 -24.8448 -24.8448 -24.8448 -24.8448 -22.5669 -22.5669 -22.5660 -22.5659 -22.4729 -22.4729 -22.4721 -22.4721 -22.3208 -22.3208 -22.3195 -22.3195 -22.1638 -22.1638 -22.1619 -22.1619 -22.1619 -22.1619 -22.1615 -22.1615 -21.8697 -21.8697 -21.8680 -21.8680 -21.8676 -21.8676 -21.8643 -21.8643 -7.3942 -7.3909 -7.3859 -7.3829 -7.2783 -7.2746 -7.2622 -7.2606 -7.1708 -7.1673 -7.1509 -7.1492 -7.0428 -7.0364 -7.0011 -6.9995 -6.9605 -6.9582 -6.9275 -6.9254 -6.7520 -6.7446 -6.7295 -6.7182 -6.6949 -6.6898 -6.6472 -6.6425 -6.5357 -6.5283 -6.5261 -6.5146 -6.4929 -6.4890 -6.4694 -6.4595 -6.4198 -6.4155 -6.3823 -6.3794 -6.3465 -6.3460 -6.3221 -6.3194 -6.2301 -6.2179 -6.1972 -6.1946 -6.1671 -6.1593 -6.1422 -6.1403 -6.0939 -6.0904 -6.0765 -6.0690 -6.0638 -6.0530 -6.0392 -6.0363 -6.0156 -6.0127 -6.0059 -5.9986 -5.9904 -5.9898 -5.9638 -5.9635 -5.7819 -5.7799 -5.7544 -5.7540 -5.7367 -5.7335 -5.7186 -5.7181 -5.6962 -5.6944 -5.6843 -5.6824 -5.6446 -5.6443 -5.6301 -5.6278 -3.7278 -3.7266 -3.6318 -3.6296 -3.4391 -3.4356 -3.4320 -3.4311 -3.3884 -3.3871 -3.3751 -3.3712 -3.3556 -3.3523 -3.3501 -3.3469 3.2508 3.2564 3.3244 3.3255 3.5189 3.5223 3.5865 3.5922 3.6176 3.6240 3.6399 3.6463 3.6759 3.6808 3.6981 3.6988 3.8974 3.9018 3.9311 3.9404 3.9512 3.9558 3.9832 3.9886 4.2522 4.2527 4.2889 4.2936 4.3093 4.3142 4.3964 4.4079 4.4414 4.4446 4.4687 4.4691 5.0572 5.0862 5.1042 5.1172 5.1545 5.1657 5.1876 5.1884 5.2299 5.2523 5.3262 5.3364 6.4692 6.4768 6.6561 6.6696 6.8506 6.8742 6.8795 6.8959 6.9132 6.9170 6.9835 6.9902 7.2680 7.2709 7.4843 7.4979 7.5191 7.5250 7.6297 7.6298 7.6734 7.6756 7.9355 7.9374 8.0505 8.0529 8.2329 8.2465 8.3269 8.3504 8.4634 8.4676 8.5782 8.5826 8.6118 8.6189 8.7039 8.7086 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3010 0.2708 ( 32929 PWs) bands (ev): -49.4129 -49.4129 -49.4129 -49.4129 -26.9570 -26.9570 -26.9570 -26.9570 -24.8594 -24.8594 -24.8594 -24.8594 -24.8448 -24.8448 -24.8448 -24.8448 -22.5667 -22.5667 -22.5662 -22.5662 -22.4727 -22.4727 -22.4723 -22.4723 -22.3205 -22.3205 -22.3198 -22.3198 -22.1638 -22.1638 -22.1630 -22.1630 -22.1613 -22.1613 -22.1610 -22.1610 -21.8699 -21.8699 -21.8695 -21.8695 -21.8656 -21.8656 -21.8645 -21.8645 -7.3953 -7.3928 -7.3854 -7.3804 -7.2798 -7.2779 -7.2617 -7.2554 -7.1701 -7.1662 -7.1567 -7.1497 -7.0292 -7.0181 -6.9940 -6.9866 -6.9717 -6.9637 -6.9455 -6.9331 -6.7701 -6.7403 -6.7175 -6.7103 -6.6932 -6.6868 -6.6600 -6.6438 -6.5447 -6.5393 -6.5162 -6.5118 -6.4876 -6.4819 -6.4714 -6.4557 -6.4191 -6.4143 -6.3954 -6.3845 -6.3415 -6.3380 -6.3266 -6.3202 -6.2227 -6.2118 -6.2048 -6.1955 -6.1678 -6.1566 -6.1437 -6.1382 -6.0934 -6.0842 -6.0799 -6.0694 -6.0597 -6.0572 -6.0441 -6.0375 -6.0284 -6.0203 -6.0085 -6.0038 -5.9940 -5.9826 -5.9560 -5.9548 -5.7765 -5.7723 -5.7517 -5.7506 -5.7475 -5.7366 -5.7196 -5.7103 -5.7066 -5.6970 -5.6866 -5.6835 -5.6524 -5.6414 -5.6366 -5.6216 -3.6932 -3.6903 -3.6432 -3.6394 -3.4334 -3.4311 -3.4294 -3.4266 -3.3937 -3.3929 -3.3787 -3.3750 -3.3694 -3.3670 -3.3529 -3.3471 3.2921 3.2979 3.3380 3.3413 3.4854 3.4889 3.5588 3.5644 3.6022 3.6136 3.6214 3.6313 3.6802 3.6903 3.7145 3.7239 3.8789 3.8866 3.9243 3.9426 3.9705 3.9814 3.9899 4.0077 4.2071 4.2334 4.2698 4.2855 4.3425 4.3585 4.3828 4.3962 4.4590 4.4662 4.5430 4.5566 5.0300 5.0527 5.0878 5.0991 5.1223 5.1511 5.1656 5.1854 5.2045 5.2130 5.2389 5.2671 6.4949 6.5035 6.6075 6.6218 6.7765 6.7973 6.8335 6.8365 6.9669 6.9943 7.0387 7.0545 7.2809 7.2960 7.3866 7.4136 7.4725 7.4939 7.5957 7.6037 7.9135 7.9224 8.0190 8.0242 8.1746 8.1939 8.2867 8.3042 8.3755 8.3966 8.4112 8.4178 8.5257 8.5446 8.6208 8.6416 8.7252 8.7321 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.8123 ev ! total energy = -1229.12694279 Ry Harris-Foulkes estimate = -1229.12694279 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -351.69689977 Ry hartree contribution = 232.41360220 Ry xc contribution = -400.27656777 Ry ewald contribution = -709.56707746 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Rb7NbAs4.save init_run : 17.86s CPU 13.68s WALL ( 1 calls) electrons : 484.61s CPU 370.29s WALL ( 1 calls) Called by init_run: wfcinit : 14.41s CPU 11.34s WALL ( 1 calls) potinit : 0.40s CPU 0.36s WALL ( 1 calls) Called by electrons: c_bands : 353.81s CPU 299.38s WALL ( 13 calls) sum_band : 111.60s CPU 59.37s WALL ( 13 calls) v_of_rho : 0.66s CPU 0.34s WALL ( 14 calls) v_h : 0.06s CPU 0.03s WALL ( 14 calls) v_xc : 0.60s CPU 0.31s WALL ( 14 calls) newd : 18.41s CPU 11.06s WALL ( 14 calls) mix_rho : 0.63s CPU 0.33s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.83s CPU 1.50s WALL ( 216 calls) cegterg : 319.66s CPU 281.54s WALL ( 104 calls) Called by sum_band: sum_band:bec : 7.77s CPU 3.95s WALL ( 104 calls) addusdens : 11.36s CPU 7.67s WALL ( 13 calls) Called by *egterg: h_psi : 189.24s CPU 151.57s WALL ( 517 calls) s_psi : 29.71s CPU 29.64s WALL ( 517 calls) g_psi : 0.64s CPU 0.64s WALL ( 405 calls) cdiaghg : 49.55s CPU 50.23s WALL ( 509 calls) cegterg:over : 19.80s CPU 19.73s WALL ( 405 calls) cegterg:upda : 17.38s CPU 17.90s WALL ( 405 calls) cegterg:last : 6.94s CPU 6.99s WALL ( 104 calls) cdiaghg:chol : 3.30s CPU 3.41s WALL ( 509 calls) cdiaghg:inve : 2.56s CPU 2.55s WALL ( 509 calls) cdiaghg:para : 4.92s CPU 4.94s WALL ( 1018 calls) Called by h_psi: h_psi:vloc : 133.70s CPU 96.21s WALL ( 517 calls) h_psi:vnl : 53.78s CPU 53.92s WALL ( 517 calls) add_vuspsi : 27.05s CPU 27.16s WALL ( 517 calls) General routines calbec : 56.17s CPU 41.74s WALL ( 621 calls) fft : 2.29s CPU 1.19s WALL ( 418 calls) ffts : 0.34s CPU 0.17s WALL ( 108 calls) fftw : 178.82s CPU 116.47s WALL ( 296592 calls) interpolate : 0.78s CPU 0.41s WALL ( 108 calls) Parallel routines fft_scatter : 50.88s CPU 40.17s WALL ( 297118 calls) PWSCF : 8m32.67s CPU 6m40.39s WALL This run was terminated on: 20:30:31 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=