Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:28:25 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 68 56 15 3867 2890 419 Max 71 57 16 3872 2911 424 Sum 2451 2033 561 139335 104421 15185 bravais-lattice index = 14 lattice parameter (alat) = 8.6463 a.u. unit-cell volume = 1408.3144 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.646252 celldm(2)= 1.269965 celldm(3)= 1.715631 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 1.269965 0.000000 ) a(3) = ( 0.000000 0.000000 1.715631 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.787423 -0.000000 ) b(3) = ( 0.000000 0.000000 0.582876 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) B 3.00 10.81100 B( 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 ) ( 0.8578157 ) 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 ) ( -0.8578157 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1942919), wk = 0.0333333 k( 3) = ( 0.0000000 0.1968557 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1968557 0.1942919), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3937115 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3937115 0.1942919), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1942919), wk = 0.0666667 k( 9) = ( 0.2000000 0.1968557 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1968557 0.1942919), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3937115 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3937115 0.1942919), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1942919), wk = 0.0666667 k( 15) = ( 0.4000000 0.1968557 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1968557 0.1942919), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3937115 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3937115 0.1942919), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 139335 G-vectors FFT dimensions: ( 50, 64, 90) Smooth grid: 104421 G-vectors FFT dimensions: ( 45, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 730, 62) NL pseudopotentials 0.80 Mb ( 365, 144) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 3872) G-vector shells 0.02 Mb ( 1970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.76 Mb ( 730, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.27 Mb ( 144, 2, 62) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.98557, renormalised to 52.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 11.1 secs total energy = -250.61622261 Ry Harris-Foulkes estimate = -252.43620891 Ry estimated scf accuracy < 2.98225921 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-03, avg # of iterations = 2.2 total cpu time spent up to now is 17.6 secs total energy = -251.15941398 Ry Harris-Foulkes estimate = -251.48774256 Ry estimated scf accuracy < 0.55232645 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 2.7 total cpu time spent up to now is 24.2 secs total energy = -251.29845026 Ry Harris-Foulkes estimate = -251.31288790 Ry estimated scf accuracy < 0.03013343 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-05, avg # of iterations = 4.4 total cpu time spent up to now is 31.2 secs total energy = -251.30480953 Ry Harris-Foulkes estimate = -251.30473362 Ry estimated scf accuracy < 0.00030238 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-07, avg # of iterations = 4.2 total cpu time spent up to now is 38.5 secs total energy = -251.30490382 Ry Harris-Foulkes estimate = -251.30489718 Ry estimated scf accuracy < 0.00003495 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 44.9 secs total energy = -251.30491389 Ry Harris-Foulkes estimate = -251.30491441 Ry estimated scf accuracy < 0.00000682 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.6 total cpu time spent up to now is 51.9 secs total energy = -251.30491555 Ry Harris-Foulkes estimate = -251.30491552 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 2.7 total cpu time spent up to now is 58.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13049 PWs) bands (ev): -51.2213 -51.2213 -51.2212 -51.2212 -23.2519 -23.2519 -23.2509 -23.2509 -23.0759 -23.0759 -23.0743 -23.0743 -23.0700 -23.0700 -23.0696 -23.0696 -11.0442 -11.0442 -10.6071 -10.6071 -8.1386 -8.1386 -7.3114 -7.3114 -6.5046 -6.5046 -6.4285 -6.4285 -4.2347 -4.2347 -4.0015 -4.0015 -3.9007 -3.9007 -3.7295 -3.7295 -3.3720 -3.3720 -3.2429 -3.2429 -2.5023 -2.5023 -2.4127 -2.4127 -2.0798 -2.0798 -1.6325 -1.6325 -1.5378 -1.5378 -1.1885 -1.1885 5.2760 5.2760 5.3370 5.3370 5.7449 5.7449 5.8181 5.8181 5.9719 5.9719 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 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 0.1943 ( 13038 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2517 -23.2516 -23.2511 -23.2510 -23.0758 -23.0753 -23.0749 -23.0744 -23.0701 -23.0699 -23.0698 -23.0696 -10.9504 -10.9504 -10.7349 -10.7349 -7.9292 -7.9292 -7.5217 -7.5217 -6.4740 -6.4740 -6.4359 -6.4359 -4.1863 -4.1861 -4.0588 -4.0585 -3.8865 -3.8864 -3.8183 -3.8182 -3.2637 -3.2634 -3.2262 -3.2259 -2.4625 -2.4623 -2.4068 -2.4064 -1.9976 -1.9972 -1.7612 -1.7609 -1.4772 -1.4768 -1.3066 -1.3062 5.2982 5.2984 5.3138 5.3138 5.5743 5.5747 5.5997 5.6000 6.1555 6.1561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1969-0.0000 ( 13063 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2520 -23.2520 -23.2509 -23.2509 -23.0760 -23.0760 -23.0744 -23.0744 -23.0701 -23.0701 -23.0697 -23.0697 -11.0018 -11.0018 -10.6130 -10.6130 -8.0638 -8.0638 -7.4023 -7.4023 -6.8668 -6.8667 -6.3238 -6.3238 -4.2601 -4.2601 -3.9900 -3.9900 -3.8218 -3.8217 -3.6853 -3.6853 -3.2588 -3.2587 -3.1237 -3.1235 -2.4662 -2.4659 -2.3599 -2.3596 -2.0796 -2.0794 -1.6804 -1.6802 -1.5153 -1.5153 -1.1568 -1.1568 5.2072 5.2073 5.4455 5.4456 5.5271 5.5271 5.5679 5.5680 6.4252 6.4253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1969 0.1943 ( 13033 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2517 -23.2516 -23.2512 -23.2511 -23.0758 -23.0753 -23.0749 -23.0744 -23.0702 -23.0700 -23.0698 -23.0696 -10.9161 -10.9161 -10.7236 -10.7236 -7.9097 -7.9097 -7.5882 -7.5882 -6.7112 -6.7111 -6.4373 -6.4373 -4.1969 -4.1968 -4.0636 -4.0635 -3.7720 -3.7718 -3.6738 -3.6736 -3.2376 -3.2374 -3.1831 -3.1829 -2.4503 -2.4502 -2.3975 -2.3974 -1.9854 -1.9853 -1.7859 -1.7857 -1.4138 -1.4132 -1.2367 -1.2362 5.2104 5.2107 5.2255 5.2256 5.4870 5.4874 5.8169 5.8173 6.1570 6.1576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3937 0.0000 ( 13088 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2521 -23.2521 -23.2509 -23.2509 -23.0760 -23.0760 -23.0744 -23.0744 -23.0701 -23.0701 -23.0698 -23.0698 -10.9536 -10.9536 -10.6241 -10.6241 -7.9597 -7.9597 -7.5228 -7.5228 -7.0702 -7.0702 -6.3668 -6.3668 -4.1847 -4.1847 -4.1006 -4.1006 -3.8837 -3.8837 -3.3487 -3.3487 -3.2644 -3.2644 -3.0393 -3.0393 -2.4375 -2.4375 -2.3065 -2.3065 -2.0590 -2.0590 -1.7437 -1.7437 -1.5025 -1.5025 -1.0825 -1.0825 5.1065 5.1065 5.1913 5.1913 5.5508 5.5508 5.6736 5.6736 5.8906 5.8906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3937 0.1943 ( 13034 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2518 -23.2517 -23.2512 -23.2511 -23.0757 -23.0753 -23.0749 -23.0745 -23.0702 -23.0700 -23.0698 -23.0696 -10.8784 -10.8784 -10.7144 -10.7144 -7.8845 -7.8844 -7.6681 -7.6680 -6.8561 -6.8561 -6.4979 -6.4979 -4.1517 -4.1517 -4.1078 -4.1078 -3.7891 -3.7890 -3.4972 -3.4971 -3.2050 -3.2048 -3.1147 -3.1144 -2.4224 -2.4224 -2.3631 -2.3631 -1.9677 -1.9671 -1.8220 -1.8213 -1.3618 -1.3611 -1.1498 -1.1492 5.0058 5.0058 5.0597 5.0599 5.5750 5.5755 5.7669 5.7671 6.1474 6.1476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 13041 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2520 -23.2520 -23.2511 -23.2511 -23.0760 -23.0760 -23.0747 -23.0747 -23.0702 -23.0702 -23.0698 -23.0698 -10.9699 -10.9699 -10.6083 -10.6083 -8.0429 -8.0429 -7.3626 -7.3626 -6.4810 -6.4810 -6.4061 -6.4061 -4.4797 -4.4797 -4.3650 -4.3650 -3.6872 -3.6872 -3.6493 -3.6493 -3.3443 -3.3443 -3.2554 -3.2554 -2.5104 -2.5104 -2.4688 -2.4688 -2.2115 -2.2115 -1.8397 -1.8397 -1.4830 -1.4830 -1.1984 -1.1984 5.4442 5.4442 5.4620 5.4620 5.7834 5.7834 5.8842 5.8842 6.1726 6.1726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1943 ( 13026 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2518 -23.2517 -23.2514 -23.2513 -23.0759 -23.0755 -23.0751 -23.0747 -23.0704 -23.0701 -23.0699 -23.0696 -10.8895 -10.8895 -10.7102 -10.7102 -7.8805 -7.8805 -7.5460 -7.5460 -6.4463 -6.4462 -6.4073 -6.4073 -4.4177 -4.4176 -4.3383 -4.3382 -3.7740 -3.7739 -3.7407 -3.7406 -3.2510 -3.2507 -3.2166 -3.2163 -2.5034 -2.5032 -2.4738 -2.4736 -2.1382 -2.1380 -1.9611 -1.9609 -1.4229 -1.4227 -1.2649 -1.2647 5.3647 5.3649 5.4079 5.4079 5.6762 5.6766 5.7568 5.7570 6.3217 6.3218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1969-0.0000 ( 13037 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2521 -23.2521 -23.2511 -23.2511 -23.0760 -23.0760 -23.0747 -23.0747 -23.0702 -23.0702 -23.0699 -23.0698 -10.9326 -10.9326 -10.6111 -10.6111 -7.9769 -7.9769 -7.4300 -7.4300 -6.7921 -6.7920 -6.3398 -6.3398 -4.5072 -4.5071 -4.3122 -4.3121 -3.7831 -3.7830 -3.5031 -3.5031 -3.2271 -3.2270 -3.1674 -3.1673 -2.5360 -2.5357 -2.4213 -2.4211 -2.1982 -2.1981 -1.8307 -1.8306 -1.4559 -1.4559 -1.1600 -1.1600 5.2834 5.2835 5.4230 5.4231 5.6672 5.6672 6.0618 6.0621 6.5941 6.5942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1969 0.1943 ( 13031 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2519 -23.2518 -23.2514 -23.2513 -23.0759 -23.0755 -23.0751 -23.0747 -23.0705 -23.0701 -23.0699 -23.0697 -10.8596 -10.8595 -10.6996 -10.6996 -7.8567 -7.8566 -7.5889 -7.5889 -6.6591 -6.6590 -6.4297 -6.4296 -4.4515 -4.4514 -4.3705 -4.3705 -3.6769 -3.6768 -3.5391 -3.5391 -3.2680 -3.2678 -3.1576 -3.1573 -2.5410 -2.5407 -2.4371 -2.4371 -2.1131 -2.1130 -1.9375 -1.9374 -1.3852 -1.3850 -1.2328 -1.2325 5.1179 5.1180 5.3272 5.3274 5.8247 5.8253 6.1647 6.1652 6.3842 6.3846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3937 0.0000 ( 13048 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2521 -23.2521 -23.2512 -23.2512 -23.0760 -23.0760 -23.0747 -23.0747 -23.0702 -23.0702 -23.0699 -23.0699 -10.8907 -10.8907 -10.6180 -10.6180 -7.8864 -7.8864 -7.5224 -7.5224 -6.9771 -6.9771 -6.3878 -6.3878 -4.4531 -4.4531 -4.3387 -4.3387 -3.8707 -3.8707 -3.2457 -3.2457 -3.2361 -3.2361 -3.1405 -3.1405 -2.5194 -2.5194 -2.3814 -2.3814 -2.1464 -2.1464 -1.8447 -1.8447 -1.4364 -1.4364 -1.0931 -1.0931 5.1924 5.1924 5.2064 5.2064 5.9953 5.9953 6.0157 6.0157 6.1405 6.1405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3937 0.1943 ( 13034 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2519 -23.2518 -23.2514 -23.2513 -23.0759 -23.0756 -23.0751 -23.0747 -23.0705 -23.0701 -23.0699 -23.0697 -10.8269 -10.8269 -10.6908 -10.6908 -7.8258 -7.8258 -7.6448 -7.6448 -6.7982 -6.7982 -6.4985 -6.4984 -4.4393 -4.4392 -4.4185 -4.4184 -3.6614 -3.6614 -3.4121 -3.4121 -3.1919 -3.1918 -3.1237 -3.1235 -2.4970 -2.4970 -2.4254 -2.4254 -2.0828 -2.0824 -1.9528 -1.9523 -1.3405 -1.3401 -1.1793 -1.1790 5.0521 5.0522 5.0526 5.0526 6.0922 6.0930 6.2084 6.2087 6.3975 6.3977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 13022 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2520 -23.2520 -23.2517 -23.2517 -23.0760 -23.0760 -23.0754 -23.0754 -23.0703 -23.0703 -23.0701 -23.0701 -10.7998 -10.7998 -10.6563 -10.6563 -7.8010 -7.8010 -7.5340 -7.5340 -6.4374 -6.4374 -6.3976 -6.3976 -4.7450 -4.7450 -4.7052 -4.7052 -3.5271 -3.5271 -3.4559 -3.4559 -3.4073 -3.4073 -3.2990 -3.2990 -2.5779 -2.5779 -2.5731 -2.5731 -2.3838 -2.3838 -2.2292 -2.2292 -1.3563 -1.3563 -1.2459 -1.2459 5.4045 5.4045 5.5701 5.5701 5.8184 5.8184 6.2531 6.2531 6.4422 6.4422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1943 ( 13066 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2520 -23.2520 -23.2518 -23.2518 -23.0763 -23.0761 -23.0754 -23.0753 -23.0707 -23.0705 -23.0699 -23.0698 -10.7632 -10.7631 -10.6912 -10.6912 -7.7645 -7.7645 -7.6338 -7.6338 -6.3969 -6.3969 -6.3750 -6.3750 -4.6756 -4.6755 -4.6449 -4.6449 -3.6211 -3.6210 -3.5796 -3.5795 -3.3364 -3.3362 -3.2955 -3.2953 -2.6158 -2.6157 -2.6138 -2.6136 -2.3029 -2.3028 -2.2411 -2.2411 -1.3284 -1.3283 -1.2594 -1.2593 5.3253 5.3253 5.3861 5.3861 5.9406 5.9406 6.0104 6.0104 6.5691 6.5694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1969-0.0000 ( 13049 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2521 -23.2521 -23.2517 -23.2517 -23.0760 -23.0760 -23.0755 -23.0755 -23.0703 -23.0703 -23.0702 -23.0702 -10.7763 -10.7763 -10.6488 -10.6487 -7.7638 -7.7638 -7.5472 -7.5472 -6.6184 -6.6183 -6.4381 -6.4380 -4.7624 -4.7624 -4.6768 -4.6768 -3.6341 -3.6341 -3.3651 -3.3650 -3.3498 -3.3497 -3.2656 -3.2656 -2.6399 -2.6397 -2.5812 -2.5811 -2.2849 -2.2848 -2.1141 -2.1141 -1.3189 -1.3189 -1.2009 -1.2009 5.5267 5.5268 5.6521 5.6522 6.0155 6.0156 6.3654 6.3657 6.4677 6.4678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1969 0.1943 ( 13053 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2520 -23.2520 -23.2518 -23.2518 -23.0763 -23.0761 -23.0754 -23.0753 -23.0707 -23.0706 -23.0699 -23.0698 -10.7434 -10.7434 -10.6795 -10.6795 -7.7379 -7.7379 -7.6307 -7.6307 -6.5451 -6.5450 -6.4514 -6.4513 -4.7335 -4.7335 -4.7026 -4.7026 -3.5561 -3.5560 -3.4194 -3.4193 -3.3531 -3.3529 -3.2283 -3.2281 -2.6280 -2.6277 -2.5596 -2.5594 -2.2739 -2.2738 -2.1974 -2.1972 -1.3209 -1.3208 -1.2573 -1.2572 5.3310 5.3311 5.4384 5.4385 6.1556 6.1560 6.3618 6.3622 6.6549 6.6552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3937-0.0000 ( 13046 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2521 -23.2521 -23.2517 -23.2517 -23.0760 -23.0760 -23.0755 -23.0755 -23.0704 -23.0704 -23.0702 -23.0702 -10.7508 -10.7508 -10.6425 -10.6425 -7.7164 -7.7164 -7.5702 -7.5702 -6.7518 -6.7518 -6.5146 -6.5146 -4.7305 -4.7305 -4.6645 -4.6645 -3.7581 -3.7581 -3.4579 -3.4579 -3.2439 -3.2439 -3.2047 -3.2047 -2.6135 -2.6135 -2.5595 -2.5595 -2.1738 -2.1738 -2.0389 -2.0389 -1.2842 -1.2842 -1.1489 -1.1489 5.6613 5.6613 5.6758 5.6758 6.2212 6.2212 6.2886 6.2886 6.5071 6.5072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3937 0.1943 ( 13022 PWs) bands (ev): -51.2213 -51.2213 -51.2213 -51.2213 -23.2520 -23.2520 -23.2518 -23.2518 -23.0762 -23.0761 -23.0753 -23.0752 -23.0707 -23.0706 -23.0699 -23.0698 -10.7225 -10.7225 -10.6682 -10.6682 -7.7063 -7.7063 -7.6331 -7.6331 -6.6638 -6.6638 -6.5420 -6.5420 -4.7627 -4.7627 -4.7551 -4.7551 -3.5731 -3.5731 -3.4822 -3.4821 -3.1685 -3.1685 -3.1194 -3.1194 -2.5815 -2.5813 -2.5254 -2.5252 -2.2612 -2.2612 -2.1819 -2.1816 -1.2968 -1.2967 -1.2383 -1.2382 5.4028 5.4029 5.4218 5.4219 6.3756 6.3756 6.5341 6.5345 6.6682 6.6689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.5470 ev ! total energy = -251.30491561 Ry Harris-Foulkes estimate = -251.30491560 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -198.93082576 Ry hartree contribution = 111.60659218 Ry xc contribution = -59.76848020 Ry ewald contribution = -104.21220182 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaB3H8.save init_run : 6.66s CPU 3.51s WALL ( 1 calls) electrons : 96.74s CPU 54.02s WALL ( 1 calls) Called by init_run: wfcinit : 5.91s CPU 3.05s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 81.72s CPU 46.04s WALL ( 8 calls) sum_band : 14.21s CPU 7.51s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.12s CPU 0.07s WALL ( 9 calls) newd : 0.44s CPU 0.25s WALL ( 9 calls) mix_rho : 0.11s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.31s WALL ( 306 calls) cegterg : 79.70s CPU 44.92s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.18s WALL ( 144 calls) addusdens : 0.30s CPU 0.19s WALL ( 8 calls) Called by *egterg: h_psi : 61.05s CPU 33.88s WALL ( 603 calls) s_psi : 2.78s CPU 1.46s WALL ( 603 calls) g_psi : 0.10s CPU 0.07s WALL ( 441 calls) cdiaghg : 10.01s CPU 5.98s WALL ( 585 calls) cegterg:over : 3.73s CPU 2.16s WALL ( 441 calls) cegterg:upda : 3.17s CPU 1.75s WALL ( 441 calls) cegterg:last : 0.81s CPU 0.54s WALL ( 144 calls) cdiaghg:chol : 0.56s CPU 0.35s WALL ( 585 calls) cdiaghg:inve : 0.33s CPU 0.21s WALL ( 585 calls) cdiaghg:para : 0.57s CPU 0.35s WALL ( 1170 calls) Called by h_psi: h_psi:vloc : 54.49s CPU 30.39s WALL ( 603 calls) h_psi:vnl : 6.27s CPU 3.35s WALL ( 603 calls) add_vuspsi : 2.90s CPU 1.57s WALL ( 603 calls) General routines calbec : 4.45s CPU 2.36s WALL ( 747 calls) fft : 0.26s CPU 0.14s WALL ( 263 calls) ffts : 0.07s CPU 0.04s WALL ( 68 calls) fftw : 63.08s CPU 34.74s WALL ( 121852 calls) interpolate : 0.15s CPU 0.07s WALL ( 68 calls) Parallel routines fft_scatter : 23.74s CPU 13.23s WALL ( 122183 calls) PWSCF : 1m46.72s CPU 1m 3.68s WALL This run was terminated on: 20:29:28 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=