Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:31:26 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 87 51 14 3673 1657 252 Max 88 52 15 3677 1678 259 Sum 3133 1861 529 132307 60005 9171 bravais-lattice index = 14 lattice parameter (alat) = 11.0114 a.u. unit-cell volume = 1335.1546 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 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)= 11.011433 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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. # 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 Hf 12.00 178.49000 Hf( 1.00) H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 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 6S4 -6S4 6s_d -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 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 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 132307 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 60005 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 428, 48) NL pseudopotentials 0.40 Mb ( 214, 122) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3677) G-vector shells 0.01 Mb ( 664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 428, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 122, 2, 48) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 39.99691, renormalised to 40.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.2 secs total energy = -168.73703379 Ry Harris-Foulkes estimate = -170.16731763 Ry estimated scf accuracy < 2.31600667 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-03, avg # of iterations = 3.1 total cpu time spent up to now is 7.6 secs total energy = -168.99703487 Ry Harris-Foulkes estimate = -169.65685966 Ry estimated scf accuracy < 1.15248383 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 2.6 total cpu time spent up to now is 9.8 secs total energy = -169.32291997 Ry Harris-Foulkes estimate = -169.43606733 Ry estimated scf accuracy < 0.24285202 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 2.3 total cpu time spent up to now is 11.9 secs total energy = -169.36426044 Ry Harris-Foulkes estimate = -169.36671932 Ry estimated scf accuracy < 0.00559352 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 6.5 total cpu time spent up to now is 14.8 secs total energy = -169.36616960 Ry Harris-Foulkes estimate = -169.36629209 Ry estimated scf accuracy < 0.00027802 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-07, avg # of iterations = 2.2 total cpu time spent up to now is 16.5 secs total energy = -169.36622193 Ry Harris-Foulkes estimate = -169.36621798 Ry estimated scf accuracy < 0.00000860 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 18.5 secs total energy = -169.36622442 Ry Harris-Foulkes estimate = -169.36622518 Ry estimated scf accuracy < 0.00000157 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 20.3 secs total energy = -169.36622462 Ry Harris-Foulkes estimate = -169.36622464 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.1 total cpu time spent up to now is 22.7 secs total energy = -169.36622464 Ry Harris-Foulkes estimate = -169.36622465 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-11, avg # of iterations = 2.0 total cpu time spent up to now is 24.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7497 PWs) bands (ev): -62.0409 -62.0409 -36.3689 -36.3689 -28.6829 -28.6829 -28.6829 -28.6829 -9.8786 -9.8786 -8.2990 -8.2990 -8.1075 -8.1075 -8.1075 -8.1075 -4.3214 -4.3214 -4.3214 -4.3214 -4.2063 -4.2063 -4.0521 -4.0521 -4.0120 -4.0120 -4.0120 -4.0120 -3.0785 -3.0785 -2.9269 -2.9269 -2.9269 -2.9269 -2.7452 -2.7452 -2.7445 -2.7445 -2.7445 -2.7445 3.4733 3.4733 3.4733 3.4733 4.0259 4.0259 4.0259 4.0259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 7464 PWs) bands (ev): -62.0409 -62.0409 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.7815 -9.7815 -8.3839 -8.3839 -8.1810 -8.1810 -8.1082 -8.1082 -4.4145 -4.4145 -4.2230 -4.2230 -4.1440 -4.1440 -4.1220 -4.1220 -4.0822 -4.0822 -3.7920 -3.7920 -3.1842 -3.1842 -3.0287 -3.0287 -2.9724 -2.9724 -2.9198 -2.9198 -2.5884 -2.5884 -2.5851 -2.5851 3.5023 3.5023 3.6635 3.6635 3.9909 3.9909 4.0571 4.0571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 7528 PWs) bands (ev): -62.0409 -62.0409 -36.3691 -36.3691 -28.6832 -28.6832 -28.6829 -28.6829 -9.6610 -9.6610 -8.5390 -8.5390 -8.2054 -8.2054 -8.1090 -8.1090 -4.4711 -4.4711 -4.2157 -4.2157 -4.1540 -4.1540 -4.0926 -4.0926 -3.9631 -3.9631 -3.5348 -3.5348 -3.4907 -3.4907 -3.1203 -3.1203 -3.0689 -3.0689 -3.0002 -3.0002 -2.4538 -2.4538 -2.4528 -2.4528 3.5093 3.5093 3.8011 3.8011 3.9575 3.9575 4.0898 4.0898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 7499 PWs) bands (ev): -62.0409 -62.0409 -36.3690 -36.3690 -28.6831 -28.6831 -28.6829 -28.6829 -9.6891 -9.6889 -8.4215 -8.3905 -8.2536 -8.2449 -8.1656 -8.1381 -4.4652 -4.4491 -4.4347 -4.3979 -4.2278 -4.1948 -4.0864 -4.0713 -3.8287 -3.8028 -3.7723 -3.7510 -3.3772 -3.3296 -3.1026 -2.9939 -2.9881 -2.9640 -2.7316 -2.7313 -2.7157 -2.7150 -2.4390 -2.4390 3.5968 3.6117 3.6486 3.7668 3.9468 3.9612 3.9749 4.1287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 7524 PWs) bands (ev): -62.0409 -62.0409 -36.3691 -36.3691 -28.6832 -28.6832 -28.6830 -28.6830 -9.5752 -9.5752 -8.5272 -8.4872 -8.2969 -8.2650 -8.1814 -8.1654 -4.5458 -4.5220 -4.4751 -4.4614 -4.3002 -4.2758 -3.9541 -3.9455 -3.7362 -3.7111 -3.6660 -3.6106 -3.5538 -3.5511 -3.1210 -3.0548 -2.9973 -2.9848 -2.8422 -2.8178 -2.5786 -2.5769 -2.3077 -2.3069 3.5536 3.5991 3.7286 3.8534 3.9668 3.9812 4.0628 4.2223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 7452 PWs) bands (ev): -62.0409 -62.0409 -36.3688 -36.3688 -28.6831 -28.6831 -28.6828 -28.6828 -9.4717 -9.4717 -8.5004 -8.5004 -8.3436 -8.3436 -8.2440 -8.2440 -4.6108 -4.6108 -4.5781 -4.5781 -4.3700 -4.3700 -3.8360 -3.8360 -3.7386 -3.7386 -3.6129 -3.6129 -3.5587 -3.5587 -3.0581 -3.0581 -2.9792 -2.9792 -2.6832 -2.6832 -2.6779 -2.6779 -2.1701 -2.1701 3.4623 3.4623 3.8720 3.8720 4.0575 4.0575 4.2956 4.2956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 7502 PWs) bands (ev): -62.0409 -62.0409 -36.3690 -36.3690 -28.6831 -28.6831 -28.6830 -28.6830 -9.6012 -9.6012 -8.4267 -8.4267 -8.2563 -8.2563 -8.2305 -8.2296 -4.5450 -4.5450 -4.5018 -4.4794 -4.4455 -4.4455 -3.8994 -3.8994 -3.7694 -3.7694 -3.7693 -3.7438 -3.3029 -3.3029 -3.0531 -3.0531 -3.0051 -3.0041 -2.5779 -2.5779 -2.5579 -2.5579 -2.5468 -2.5457 3.6600 3.6600 3.7203 3.7420 4.0185 4.0185 4.1414 4.1414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 7510 PWs) bands (ev): -62.0409 -62.0409 -36.3690 -36.3690 -28.6832 -28.6832 -28.6830 -28.6830 -9.4946 -9.4943 -8.5154 -8.4697 -8.3362 -8.2793 -8.2405 -8.2355 -4.6447 -4.6204 -4.5837 -4.5511 -4.5233 -4.5038 -3.9953 -3.9863 -3.6937 -3.6855 -3.6262 -3.6225 -3.3008 -3.2438 -3.1017 -3.0724 -3.0106 -2.9567 -2.6870 -2.6855 -2.4268 -2.4266 -2.4150 -2.4139 3.6221 3.6968 3.7580 3.8406 4.0502 4.0582 4.1357 4.1481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 7488 PWs) bands (ev): -62.0409 -62.0409 -36.3690 -36.3690 -28.6832 -28.6832 -28.6830 -28.6830 -9.3984 -9.3984 -8.5026 -8.5026 -8.3402 -8.3402 -8.2890 -8.2890 -4.7329 -4.7329 -4.6619 -4.6619 -4.6045 -4.6045 -4.1563 -4.1563 -3.5792 -3.5792 -3.4950 -3.4950 -3.2153 -3.2153 -3.0378 -3.0378 -2.9821 -2.9821 -2.5425 -2.5425 -2.5365 -2.5365 -2.2785 -2.2785 3.6228 3.6228 3.8566 3.8566 4.0912 4.0912 4.2606 4.2607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 7568 PWs) bands (ev): -62.0410 -62.0410 -36.3693 -36.3693 -28.6834 -28.6834 -28.6834 -28.6834 -9.3131 -9.3131 -8.5153 -8.5153 -8.3369 -8.3369 -8.3369 -8.3369 -4.8390 -4.8390 -4.7387 -4.7387 -4.7387 -4.7387 -4.3689 -4.3689 -3.4169 -3.4169 -3.4169 -3.4169 -3.0678 -3.0678 -2.9913 -2.9913 -2.9913 -2.9913 -2.3987 -2.3987 -2.3979 -2.3979 -2.3979 -2.3979 3.7813 3.7813 3.7813 3.7813 4.0584 4.0584 4.3166 4.3166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.1931 ev ! total energy = -169.36622465 Ry Harris-Foulkes estimate = -169.36622465 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -105.85771104 Ry hartree contribution = 58.65838481 Ry xc contribution = -64.80923968 Ry ewald contribution = -57.35765873 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HfxBH4x4.save init_run : 2.67s CPU 1.45s WALL ( 1 calls) electrons : 40.56s CPU 21.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.82s CPU 0.94s WALL ( 1 calls) potinit : 0.14s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 32.52s CPU 16.88s WALL ( 10 calls) sum_band : 5.92s CPU 3.27s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.11s CPU 0.06s WALL ( 11 calls) newd : 1.94s CPU 1.26s WALL ( 11 calls) mix_rho : 0.10s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.08s WALL ( 210 calls) cegterg : 31.71s CPU 16.45s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.29s WALL ( 100 calls) addusdens : 1.18s CPU 0.81s WALL ( 10 calls) Called by *egterg: h_psi : 22.76s CPU 11.81s WALL ( 398 calls) s_psi : 0.94s CPU 0.47s WALL ( 398 calls) g_psi : 0.03s CPU 0.02s WALL ( 288 calls) cdiaghg : 6.29s CPU 3.25s WALL ( 388 calls) cegterg:over : 1.12s CPU 0.60s WALL ( 288 calls) cegterg:upda : 0.93s CPU 0.49s WALL ( 288 calls) cegterg:last : 0.32s CPU 0.16s WALL ( 100 calls) cdiaghg:chol : 0.37s CPU 0.19s WALL ( 388 calls) cdiaghg:inve : 0.18s CPU 0.11s WALL ( 388 calls) cdiaghg:para : 0.31s CPU 0.17s WALL ( 776 calls) Called by h_psi: h_psi:vloc : 20.27s CPU 10.57s WALL ( 398 calls) h_psi:vnl : 2.43s CPU 1.19s WALL ( 398 calls) add_vuspsi : 1.19s CPU 0.60s WALL ( 398 calls) General routines calbec : 1.60s CPU 0.78s WALL ( 498 calls) fft : 0.26s CPU 0.14s WALL ( 325 calls) ffts : 0.06s CPU 0.04s WALL ( 84 calls) fftw : 22.25s CPU 11.61s WALL ( 65620 calls) interpolate : 0.12s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 8.34s CPU 4.33s WALL ( 66029 calls) PWSCF : 45.62s CPU 25.67s WALL This run was terminated on: 18:31:52 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=