Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:14:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 92 92 24 3644 3644 506 Max 93 93 25 3650 3650 511 Sum 3313 3313 885 131291 131291 18283 bravais-lattice index = 14 lattice parameter (alat) = 14.4186 a.u. unit-cell volume = 2749.2835 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 14.418609 celldm(2)= 1.000000 celldm(3)= 0.917169 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 0.917169 ) 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 1.090312 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 [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 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4585845 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4585845 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4585845 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4585845 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4585845 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4585845 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4585845 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4585845 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 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 0.3634372), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3634372), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3634372), 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 = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 131291 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 930, 86) NL pseudopotentials 3.29 Mb ( 465, 464) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3650) G-vector shells 0.01 Mb ( 1707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.88 Mb ( 930, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.22 Mb ( 464, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 71.95592, renormalised to 72.00000 Starting wfc are 280 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 40.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.4 secs total energy = -158.45866845 Ry Harris-Foulkes estimate = -158.68234156 Ry estimated scf accuracy < 0.37249333 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 4.8 total cpu time spent up to now is 17.6 secs total energy = -158.19807969 Ry Harris-Foulkes estimate = -158.82178736 Ry estimated scf accuracy < 2.10830688 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 5.2 total cpu time spent up to now is 22.8 secs total energy = -158.54184888 Ry Harris-Foulkes estimate = -158.61076022 Ry estimated scf accuracy < 0.24521506 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 3.3 total cpu time spent up to now is 26.1 secs total energy = -158.55674596 Ry Harris-Foulkes estimate = -158.60032930 Ry estimated scf accuracy < 0.16152774 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 1.0 total cpu time spent up to now is 29.0 secs total energy = -158.56610324 Ry Harris-Foulkes estimate = -158.57436819 Ry estimated scf accuracy < 0.03057185 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 5.0 total cpu time spent up to now is 33.8 secs total energy = -158.57859866 Ry Harris-Foulkes estimate = -158.58271021 Ry estimated scf accuracy < 0.02329784 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 1.8 total cpu time spent up to now is 36.8 secs total energy = -158.57748035 Ry Harris-Foulkes estimate = -158.57972909 Ry estimated scf accuracy < 0.00780565 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 3.8 total cpu time spent up to now is 40.7 secs total energy = -158.57982444 Ry Harris-Foulkes estimate = -158.57992856 Ry estimated scf accuracy < 0.00147307 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.05E-06, avg # of iterations = 10.8 total cpu time spent up to now is 46.6 secs total energy = -158.57970644 Ry Harris-Foulkes estimate = -158.58004852 Ry estimated scf accuracy < 0.00152527 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 2.5 total cpu time spent up to now is 49.6 secs total energy = -158.57975554 Ry Harris-Foulkes estimate = -158.57980832 Ry estimated scf accuracy < 0.00030478 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-07, avg # of iterations = 5.2 total cpu time spent up to now is 53.9 secs total energy = -158.57984578 Ry Harris-Foulkes estimate = -158.57984798 Ry estimated scf accuracy < 0.00000479 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-09, avg # of iterations = 10.3 total cpu time spent up to now is 61.4 secs total energy = -158.57986343 Ry Harris-Foulkes estimate = -158.57986527 Ry estimated scf accuracy < 0.00000804 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-09, avg # of iterations = 1.8 total cpu time spent up to now is 64.4 secs total energy = -158.57986405 Ry Harris-Foulkes estimate = -158.57986410 Ry estimated scf accuracy < 0.00000064 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-10, avg # of iterations = 5.8 total cpu time spent up to now is 69.9 secs total energy = -158.57986441 Ry Harris-Foulkes estimate = -158.57986445 Ry estimated scf accuracy < 0.00000019 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 3.8 total cpu time spent up to now is 73.2 secs total energy = -158.57986442 Ry Harris-Foulkes estimate = -158.57986443 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-11, avg # of iterations = 4.2 total cpu time spent up to now is 77.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16393 PWs) bands (ev): -0.1578 -0.1578 1.3215 1.3215 2.3150 2.3150 2.4949 2.4949 2.4995 2.4995 2.6311 2.6311 3.8494 3.8494 4.3976 4.3976 4.4230 4.4230 4.5590 4.5590 4.6747 4.6747 4.7184 4.7184 4.9030 4.9030 4.9356 4.9356 4.9470 4.9470 5.6424 5.6424 5.6432 5.6432 5.7201 5.7201 5.8614 5.8614 5.8632 5.8632 6.5422 6.5422 6.6592 6.6592 6.6993 6.6993 6.7073 6.7073 6.7234 6.7234 6.8564 6.8564 7.0484 7.0484 7.0895 7.0895 7.3558 7.3558 7.3579 7.3579 7.4875 7.4875 7.5683 7.5683 7.6583 7.6583 7.9543 7.9543 7.9678 7.9678 8.0015 8.0015 8.0052 8.0052 8.0414 8.0414 8.0466 8.0466 8.1906 8.1906 8.2089 8.2089 8.2252 8.2252 8.3027 8.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9693 0.9693 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 0.3634 ( 16434 PWs) bands (ev): 0.2025 0.2025 1.0520 1.0520 1.9922 1.9922 2.1290 2.1290 2.7048 2.7048 2.7078 2.7078 3.8261 3.8261 3.8307 3.8307 4.7506 4.7506 4.8395 4.8395 4.9231 4.9231 5.0468 5.0468 5.2052 5.2052 5.5316 5.5316 5.6005 5.6005 5.6088 5.6088 5.7085 5.7085 5.8044 5.8044 5.8046 5.8046 5.9094 5.9094 6.0404 6.0404 6.6707 6.6707 6.7538 6.7538 6.7766 6.7766 6.7889 6.7889 7.0816 7.0816 7.0929 7.0929 7.1136 7.1136 7.2205 7.2205 7.2247 7.2247 7.2694 7.2694 7.3150 7.3150 7.3729 7.3729 7.4741 7.4741 7.5134 7.5134 7.7349 7.7349 7.7507 7.7507 7.7883 7.7883 8.0517 8.0517 8.1047 8.1047 8.1261 8.1261 8.1600 8.1600 8.4357 8.4357 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 0.1020 0.1020 0.0343 0.0343 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 16396 PWs) bands (ev): 0.1348 0.1348 0.8563 0.8563 2.4676 2.4676 2.5392 2.5392 2.5885 2.5885 2.6466 2.6466 3.9702 3.9702 3.9773 3.9773 3.9946 3.9946 4.0032 4.0032 4.2071 4.2071 4.8761 4.8761 5.1331 5.1331 5.4666 5.4666 5.5304 5.5304 5.5994 5.5994 5.9507 5.9507 6.1597 6.1597 6.2082 6.2082 6.2324 6.2324 6.2938 6.2938 6.5057 6.5057 6.5306 6.5306 6.6130 6.6130 6.8119 6.8119 6.8948 6.8948 6.9335 6.9335 6.9769 6.9769 7.0240 7.0240 7.0807 7.0807 7.2855 7.2855 7.3621 7.3621 7.4170 7.4170 7.4899 7.4899 7.7455 7.7455 7.9829 7.9829 8.0553 8.0553 8.1208 8.1208 8.2258 8.2258 8.5022 8.5022 8.5442 8.5443 8.7105 8.7105 8.9482 8.9483 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 0.0493 0.0493 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 0.3333 0.3634 ( 16424 PWs) bands (ev): 0.4622 0.4622 0.9764 0.9764 1.7953 1.7953 2.0210 2.0210 2.7596 2.7596 2.7799 2.7799 3.6090 3.6090 3.6869 3.6869 4.3826 4.3826 4.4336 4.4336 5.0972 5.0972 5.1866 5.1866 5.2540 5.2540 5.4909 5.4909 5.5021 5.5021 5.8483 5.8483 5.9733 5.9733 6.0671 6.0671 6.1676 6.1676 6.2711 6.2711 6.5183 6.5183 6.5496 6.5496 6.6211 6.6211 6.6631 6.6631 6.7270 6.7270 6.8857 6.8857 6.9514 6.9514 6.9966 6.9966 7.1745 7.1745 7.1910 7.1910 7.2819 7.2819 7.3902 7.3902 7.3965 7.3965 7.5091 7.5091 7.5200 7.5200 7.6728 7.6728 7.7045 7.7045 7.7648 7.7648 7.8350 7.8350 8.1212 8.1212 8.1921 8.1921 8.2644 8.2644 8.6995 8.6998 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 0.9157 0.9157 0.5139 0.5139 0.0124 0.0124 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 16375 PWs) bands (ev): 0.3844 0.3844 0.8185 0.8185 2.0810 2.0810 2.3653 2.3653 2.5976 2.5976 2.7013 2.7013 3.7660 3.7660 3.8111 3.8111 3.8939 3.8939 4.3424 4.3424 4.3601 4.3601 4.4377 4.4377 5.4274 5.4274 5.6272 5.6272 5.8000 5.8000 5.8455 5.8455 5.9590 5.9590 6.1759 6.1759 6.2073 6.2073 6.3632 6.3632 6.4670 6.4670 6.5583 6.5583 6.6084 6.6084 6.6874 6.6874 6.7774 6.7774 6.8070 6.8070 6.9780 6.9780 7.0068 7.0068 7.0573 7.0573 7.0874 7.0874 7.1789 7.1789 7.1886 7.1886 7.3416 7.3416 7.4416 7.4416 7.5657 7.5657 7.6968 7.6968 7.8990 7.8990 8.1451 8.1451 8.1709 8.1709 8.3213 8.3213 8.4523 8.4523 8.7734 8.7734 9.0822 9.0823 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 0.6505 0.6505 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 0.3333 0.3634 ( 16424 PWs) bands (ev): 0.6752 0.6752 0.9792 0.9792 1.9445 1.9445 2.0750 2.0750 2.3271 2.3271 2.6318 2.6318 3.2706 3.2706 3.4252 3.4252 4.4213 4.4213 4.7782 4.7782 4.9491 4.9491 5.1517 5.1517 5.4206 5.4206 5.5630 5.5630 5.8139 5.8139 5.8994 5.8994 6.0606 6.0606 6.1143 6.1143 6.2508 6.2508 6.4271 6.4271 6.4728 6.4728 6.5135 6.5135 6.6480 6.6480 6.7094 6.7094 6.8656 6.8656 6.9142 6.9142 6.9758 6.9758 7.0072 7.0072 7.0604 7.0604 7.1306 7.1306 7.2881 7.2881 7.3210 7.3210 7.3800 7.3800 7.4660 7.4660 7.5147 7.5147 7.5855 7.5855 7.6152 7.6152 7.7167 7.7167 7.7967 7.7967 7.8749 7.8749 8.2088 8.2088 8.2301 8.2301 8.3565 8.3565 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 0.9998 0.9998 0.9987 0.9987 0.3025 0.3025 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7053 ev ! total energy = -158.57986443 Ry Harris-Foulkes estimate = -158.57986444 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 85.05507792 Ry hartree contribution = 0.64370363 Ry xc contribution = -98.31456675 Ry ewald contribution = -145.96274801 Ry smearing contrib. (-TS) = -0.00133123 Ry convergence has been achieved in 16 iterations Writing output data file Zr3Al2.save init_run : 3.37s CPU 3.58s WALL ( 1 calls) electrons : 69.16s CPU 71.92s WALL ( 1 calls) Called by init_run: wfcinit : 3.07s CPU 3.20s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 59.27s CPU 60.84s WALL ( 17 calls) sum_band : 7.84s CPU 8.38s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.11s CPU 0.10s WALL ( 17 calls) newd : 1.87s CPU 2.54s WALL ( 17 calls) mix_rho : 0.13s CPU 0.13s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.45s WALL ( 210 calls) cegterg : 54.20s CPU 55.65s WALL ( 102 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.96s WALL ( 102 calls) addusdens : 0.62s CPU 1.10s WALL ( 17 calls) Called by *egterg: h_psi : 36.31s CPU 36.53s WALL ( 555 calls) s_psi : 4.86s CPU 4.91s WALL ( 555 calls) g_psi : 0.09s CPU 0.10s WALL ( 447 calls) cdiaghg : 8.04s CPU 8.09s WALL ( 543 calls) cegterg:over : 2.66s CPU 2.68s WALL ( 447 calls) cegterg:upda : 2.67s CPU 2.69s WALL ( 447 calls) cegterg:last : 1.01s CPU 1.00s WALL ( 113 calls) cdiaghg:chol : 0.52s CPU 0.49s WALL ( 543 calls) cdiaghg:inve : 0.34s CPU 0.34s WALL ( 543 calls) cdiaghg:para : 0.68s CPU 0.66s WALL ( 1086 calls) Called by h_psi: h_psi:vloc : 26.38s CPU 26.61s WALL ( 555 calls) h_psi:vnl : 9.76s CPU 9.77s WALL ( 555 calls) add_vuspsi : 5.10s CPU 5.06s WALL ( 555 calls) General routines calbec : 6.07s CPU 6.13s WALL ( 657 calls) fft : 0.17s CPU 0.17s WALL ( 325 calls) fftw : 28.77s CPU 29.06s WALL ( 127168 calls) Parallel routines fft_scatter : 9.03s CPU 8.96s WALL ( 127493 calls) PWSCF : 1m14.63s CPU 1m19.21s WALL This run was terminated on: 19:16:16 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=