Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:32:11 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 & 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 53 15 3697 1773 271 Max 89 54 16 3700 1788 274 Sum 3149 1933 553 133123 64085 9795 bravais-lattice index = 14 lattice parameter (alat) = 11.0335 a.u. unit-cell volume = 1343.2133 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 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)= 11.033543 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Zr 4.00 91.22400 Zr( 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: 133123 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 64085 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 460, 40) NL pseudopotentials 0.36 Mb ( 230, 104) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3698) G-vector shells 0.01 Mb ( 693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 460, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 104, 2, 40) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 31.99656, renormalised to 32.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 3.7 secs total energy = -52.40238859 Ry Harris-Foulkes estimate = -54.94247144 Ry estimated scf accuracy < 3.87577285 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 5.5 secs total energy = -52.41467792 Ry Harris-Foulkes estimate = -54.24237961 Ry estimated scf accuracy < 3.53487889 Ry iteration # 3 ecut= 50.00 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 7.0 secs total energy = -53.49030584 Ry Harris-Foulkes estimate = -53.74218762 Ry estimated scf accuracy < 0.62596629 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.0 total cpu time spent up to now is 8.3 secs total energy = -53.53291076 Ry Harris-Foulkes estimate = -53.56911632 Ry estimated scf accuracy < 0.07362456 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 3.5 total cpu time spent up to now is 10.1 secs total energy = -53.55499494 Ry Harris-Foulkes estimate = -53.55751710 Ry estimated scf accuracy < 0.00490539 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 4.5 total cpu time spent up to now is 11.9 secs total energy = -53.55630857 Ry Harris-Foulkes estimate = -53.55647780 Ry estimated scf accuracy < 0.00048111 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 7.9 total cpu time spent up to now is 13.9 secs total energy = -53.55636056 Ry Harris-Foulkes estimate = -53.55638481 Ry estimated scf accuracy < 0.00004485 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 4.2 total cpu time spent up to now is 15.6 secs total energy = -53.55637469 Ry Harris-Foulkes estimate = -53.55637643 Ry estimated scf accuracy < 0.00000489 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 1.8 total cpu time spent up to now is 16.8 secs total energy = -53.55637514 Ry Harris-Foulkes estimate = -53.55637531 Ry estimated scf accuracy < 0.00000042 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 4.6 total cpu time spent up to now is 18.8 secs total energy = -53.55637529 Ry Harris-Foulkes estimate = -53.55637530 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-11, avg # of iterations = 2.0 total cpu time spent up to now is 20.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8121 PWs) bands (ev): -11.0684 -11.0684 -9.9641 -9.9641 -9.9191 -9.9191 -9.9191 -9.9191 -5.3847 -5.3847 -5.3847 -5.3847 -5.0531 -5.0531 -4.9468 -4.9468 -4.9446 -4.9446 -4.9446 -4.9446 -4.1963 -4.1963 -4.1512 -4.1512 -4.1512 -4.1512 -3.8059 -3.8059 -3.8050 -3.8050 -3.8050 -3.8050 1.7669 1.7669 1.7669 1.7669 2.4590 2.4590 2.4590 2.4590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8049 PWs) bands (ev): -10.9892 -10.9892 -10.0416 -10.0416 -9.9448 -9.9448 -9.9200 -9.9200 -5.3876 -5.3876 -5.3071 -5.3071 -5.1315 -5.1315 -4.9928 -4.9928 -4.9870 -4.9870 -4.7436 -4.7436 -4.2953 -4.2953 -4.2239 -4.2239 -4.2025 -4.2025 -3.9466 -3.9466 -3.6837 -3.6837 -3.6826 -3.6826 1.8044 1.8044 1.9173 1.9173 2.4085 2.4085 2.4308 2.4309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 7960 PWs) bands (ev): -10.8890 -10.8890 -10.1624 -10.1624 -9.9480 -9.9480 -9.9210 -9.9210 -5.4249 -5.4249 -5.2132 -5.2132 -5.0667 -5.0667 -5.0347 -5.0347 -5.0248 -5.0248 -4.5610 -4.5610 -4.5063 -4.5063 -4.2607 -4.2607 -4.2377 -4.2377 -4.1018 -4.1018 -3.5799 -3.5799 -3.5797 -3.5797 1.8348 1.8348 2.0674 2.0674 2.3566 2.3566 2.3879 2.3879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8040 PWs) bands (ev): -10.9145 -10.9144 -10.0509 -10.0391 -10.0116 -10.0092 -9.9467 -9.9366 -5.3743 -5.3689 -5.3524 -5.3397 -5.1590 -5.1520 -5.0484 -5.0432 -4.8981 -4.8913 -4.7325 -4.7195 -4.4576 -4.4443 -4.2531 -4.2222 -4.1984 -4.1934 -3.8008 -3.8007 -3.7923 -3.7922 -3.5681 -3.5679 1.9120 1.9168 1.9612 1.9758 2.3289 2.3321 2.3987 2.4176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8008 PWs) bands (ev): -10.8205 -10.8205 -10.1437 -10.1338 -10.0133 -10.0092 -9.9602 -9.9533 -5.4306 -5.4256 -5.3339 -5.3326 -5.1005 -5.0961 -5.0793 -5.0739 -4.8549 -4.8494 -4.7391 -4.7163 -4.5506 -4.5500 -4.2605 -4.2349 -4.2165 -4.2108 -3.9092 -3.9067 -3.6814 -3.6812 -3.4660 -3.4657 1.9482 1.9671 2.0759 2.0849 2.2432 2.2452 2.4342 2.4666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8020 PWs) bands (ev): -10.7359 -10.7359 -10.1183 -10.1183 -10.0852 -10.0852 -9.9948 -9.9948 -5.4296 -5.4296 -5.4248 -5.4248 -5.1551 -5.1551 -5.0018 -5.0018 -4.8595 -4.8595 -4.7699 -4.7699 -4.5815 -4.5815 -4.2263 -4.2263 -4.2023 -4.2023 -3.7811 -3.7811 -3.7803 -3.7803 -3.3591 -3.3591 2.0528 2.0529 2.1001 2.1001 2.1547 2.1547 2.5089 2.5091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8003 PWs) bands (ev): -10.8442 -10.8442 -10.0543 -10.0543 -10.0139 -10.0139 -10.0048 -10.0047 -5.3784 -5.3784 -5.3762 -5.3668 -5.3221 -5.3221 -4.8839 -4.8832 -4.8832 -4.8730 -4.8408 -4.8408 -4.3905 -4.3905 -4.2715 -4.2715 -4.2542 -4.2542 -3.6694 -3.6694 -3.6623 -3.6623 -3.6599 -3.6594 2.0099 2.0122 2.0165 2.0165 2.2953 2.2953 2.4529 2.4602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8004 PWs) bands (ev): -10.7569 -10.7568 -10.1317 -10.1177 -10.0414 -10.0250 -10.0090 -10.0075 -5.4595 -5.4511 -5.3869 -5.3810 -5.3480 -5.3372 -4.9376 -4.9317 -4.8475 -4.8429 -4.8030 -4.8003 -4.4056 -4.3911 -4.3171 -4.3138 -4.2394 -4.2199 -3.7636 -3.7632 -3.5540 -3.5538 -3.5522 -3.5520 2.0378 2.0559 2.1068 2.1184 2.2863 2.3105 2.3971 2.4189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8024 PWs) bands (ev): -10.6791 -10.6791 -10.1188 -10.1188 -10.0843 -10.0843 -10.0370 -10.0370 -5.4855 -5.4855 -5.4737 -5.4737 -5.3973 -5.3973 -5.0552 -5.0552 -4.7783 -4.7783 -4.7214 -4.7214 -4.4020 -4.4020 -4.2714 -4.2714 -4.2539 -4.2539 -3.6449 -3.6449 -3.6434 -3.6434 -3.4396 -3.4396 2.1232 2.1232 2.1472 2.1472 2.2673 2.2673 2.4501 2.4501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 8024 PWs) bands (ev): -10.6113 -10.6113 -10.1264 -10.1264 -10.0834 -10.0834 -10.0834 -10.0834 -5.5421 -5.5421 -5.5196 -5.5196 -5.5196 -5.5196 -5.1783 -5.1783 -4.6667 -4.6667 -4.6667 -4.6667 -4.3100 -4.3100 -4.2893 -4.2893 -4.2893 -4.2893 -3.5262 -3.5262 -3.5253 -3.5253 -3.5253 -3.5253 2.1847 2.1847 2.1847 2.1847 2.3909 2.3909 2.3909 2.3909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.8717 ev ! total energy = -53.55637529 Ry Harris-Foulkes estimate = -53.55637529 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -26.93886176 Ry hartree contribution = 22.08188343 Ry xc contribution = -30.76025436 Ry ewald contribution = -17.93914260 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZrxBH4x4.save init_run : 2.30s CPU 1.24s WALL ( 1 calls) electrons : 35.84s CPU 18.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 0.91s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 30.60s CPU 15.77s WALL ( 11 calls) sum_band : 4.48s CPU 2.36s WALL ( 11 calls) v_of_rho : 0.22s CPU 0.12s WALL ( 12 calls) v_h : 0.02s CPU 0.00s WALL ( 12 calls) v_xc : 0.20s CPU 0.11s WALL ( 12 calls) newd : 0.38s CPU 0.24s WALL ( 12 calls) mix_rho : 0.12s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.06s WALL ( 230 calls) cegterg : 30.02s CPU 15.46s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.07s WALL ( 110 calls) addusdens : 0.24s CPU 0.17s WALL ( 11 calls) Called by *egterg: h_psi : 21.62s CPU 11.19s WALL ( 509 calls) s_psi : 0.66s CPU 0.32s WALL ( 509 calls) g_psi : 0.06s CPU 0.02s WALL ( 389 calls) cdiaghg : 6.28s CPU 3.24s WALL ( 499 calls) cegterg:over : 0.96s CPU 0.48s WALL ( 389 calls) cegterg:upda : 0.86s CPU 0.44s WALL ( 389 calls) cegterg:last : 0.26s CPU 0.13s WALL ( 110 calls) cdiaghg:chol : 0.33s CPU 0.18s WALL ( 499 calls) cdiaghg:inve : 0.16s CPU 0.08s WALL ( 499 calls) cdiaghg:para : 0.38s CPU 0.17s WALL ( 998 calls) Called by h_psi: h_psi:vloc : 19.80s CPU 10.24s WALL ( 509 calls) h_psi:vnl : 1.76s CPU 0.91s WALL ( 509 calls) add_vuspsi : 0.78s CPU 0.41s WALL ( 509 calls) General routines calbec : 1.23s CPU 0.64s WALL ( 619 calls) fft : 0.22s CPU 0.12s WALL ( 356 calls) ffts : 0.09s CPU 0.04s WALL ( 92 calls) fftw : 22.03s CPU 11.37s WALL ( 58292 calls) interpolate : 0.13s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 7.96s CPU 4.07s WALL ( 58740 calls) PWSCF : 39.55s CPU 21.40s WALL This run was terminated on: 18:32:33 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=