Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:41: 3 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 32 32 9 1098 1098 171 Max 33 33 10 1107 1107 176 Sum 1165 1165 349 39603 39603 6219 bravais-lattice index = 14 lattice parameter (alat) = 9.2481 a.u. unit-cell volume = 829.7887 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 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)= 9.248130 celldm(2)= 1.000000 celldm(3)= 1.211365 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.211365 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.825515 ) 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) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6056826 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6056826 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6056826 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6056826 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6056826 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6056826 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6056826 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6056826 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6056826 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6056826 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6056826 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6056826 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2063787), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4127575), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.2063787), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.4127575), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.2063787), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.4127575), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.2063787), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.4127575), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.2063787), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.4127575), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.2063787), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.4127575), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.2063787), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.4127575), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 39603 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 284, 30) NL pseudopotentials 0.29 Mb ( 142, 132) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1107) G-vector shells 0.00 Mb ( 538) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 284, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.12 Mb ( 132, 2, 30) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 21.98682, renormalised to 22.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 21.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 3.2 total cpu time spent up to now is 5.5 secs total energy = -49.45046663 Ry Harris-Foulkes estimate = -49.47550910 Ry estimated scf accuracy < 0.06175913 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.7 secs total energy = -49.45385249 Ry Harris-Foulkes estimate = -49.45914460 Ry estimated scf accuracy < 0.00897236 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-05, avg # of iterations = 4.3 total cpu time spent up to now is 8.7 secs total energy = -49.45422265 Ry Harris-Foulkes estimate = -49.46153901 Ry estimated scf accuracy < 0.01887368 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-05, avg # of iterations = 3.4 total cpu time spent up to now is 10.3 secs total energy = -49.45814068 Ry Harris-Foulkes estimate = -49.45840151 Ry estimated scf accuracy < 0.00080847 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 6.0 total cpu time spent up to now is 12.4 secs total energy = -49.45843117 Ry Harris-Foulkes estimate = -49.45845978 Ry estimated scf accuracy < 0.00009246 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-07, avg # of iterations = 4.9 total cpu time spent up to now is 14.3 secs total energy = -49.45845501 Ry Harris-Foulkes estimate = -49.45845903 Ry estimated scf accuracy < 0.00000917 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 5.1 total cpu time spent up to now is 16.4 secs total energy = -49.45846082 Ry Harris-Foulkes estimate = -49.45846198 Ry estimated scf accuracy < 0.00000359 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.5 total cpu time spent up to now is 17.7 secs total energy = -49.45846113 Ry Harris-Foulkes estimate = -49.45846134 Ry estimated scf accuracy < 0.00000042 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 5.0 total cpu time spent up to now is 19.9 secs total energy = -49.45846153 Ry Harris-Foulkes estimate = -49.45846168 Ry estimated scf accuracy < 0.00000081 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 21.1 secs total energy = -49.45846146 Ry Harris-Foulkes estimate = -49.45846155 Ry estimated scf accuracy < 0.00000036 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 2.9 total cpu time spent up to now is 22.4 secs total energy = -49.45846150 Ry Harris-Foulkes estimate = -49.45846151 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 5.6 total cpu time spent up to now is 24.7 secs total energy = -49.45846153 Ry Harris-Foulkes estimate = -49.45846155 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.1 total cpu time spent up to now is 25.9 secs total energy = -49.45846153 Ry Harris-Foulkes estimate = -49.45846154 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.2 total cpu time spent up to now is 27.3 secs total energy = -49.45846153 Ry Harris-Foulkes estimate = -49.45846153 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-11, avg # of iterations = 4.3 total cpu time spent up to now is 29.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4993 PWs) bands (ev): 0.6682 0.6682 3.5188 3.5188 5.3885 5.3885 5.3940 5.3940 5.4663 5.4663 6.4255 6.4255 6.7476 6.7476 6.7555 6.7555 7.0523 7.0523 7.0888 7.0888 7.4397 7.4397 7.5062 7.5062 10.0668 10.0669 10.1766 10.1766 10.3032 10.3040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2064 ( 4981 PWs) bands (ev): 0.9848 0.9848 2.9475 2.9475 5.5170 5.5170 5.5216 5.5216 5.7321 5.7321 6.2923 6.2923 6.3056 6.3056 6.7180 6.7180 7.4349 7.4349 7.4527 7.4527 7.4619 7.4619 7.5162 7.5162 9.4481 9.4481 10.4082 10.4084 10.5329 10.5329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4128 ( 4958 PWs) bands (ev): 1.8500 1.8500 1.8500 1.8500 5.8323 5.8323 5.8323 5.8323 5.8458 5.8458 5.8458 5.8458 6.4850 6.4850 6.4850 6.4850 7.5498 7.5498 7.5498 7.5498 7.5798 7.5798 7.5798 7.5798 9.6725 9.6725 9.6725 9.6725 11.2531 11.2670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4970 PWs) bands (ev): 0.9436 0.9436 3.3432 3.3432 5.5534 5.5534 5.6138 5.6138 5.7976 5.7976 5.9271 5.9271 6.7850 6.7850 6.9205 6.9205 7.0334 7.0334 7.2165 7.2165 7.3825 7.3825 7.4932 7.4932 9.8758 9.8758 9.9868 9.9868 10.0131 10.0131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2064 ( 4961 PWs) bands (ev): 1.2492 1.2492 3.0095 3.0095 5.1079 5.1079 5.7322 5.7322 5.9353 5.9353 6.3560 6.3560 6.4769 6.4769 6.5924 6.5924 7.2872 7.2872 7.5164 7.5164 7.5920 7.5920 7.7692 7.7692 9.3918 9.3918 9.8923 9.8923 10.1728 10.1728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4128 ( 4958 PWs) bands (ev): 2.0701 2.0701 2.0701 2.0701 5.4129 5.4129 5.4129 5.4129 6.0370 6.0370 6.0370 6.0370 6.7021 6.7021 6.7021 6.7021 7.6451 7.6451 7.6451 7.6451 7.6890 7.6890 7.6890 7.6890 9.7305 9.7305 9.7305 9.7305 10.5867 10.5868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4968 PWs) bands (ev): 1.6902 1.6902 3.0626 3.0626 4.9537 4.9537 5.7823 5.7823 6.0542 6.0542 6.1906 6.1906 6.8817 6.8817 7.1885 7.1885 7.3716 7.3716 7.4816 7.4816 7.5664 7.5664 7.8149 7.8149 9.3129 9.3129 9.3374 9.3374 9.4922 9.4922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2064 ( 4956 PWs) bands (ev): 1.9632 1.9632 3.0842 3.0842 4.8179 4.8179 5.2385 5.2385 6.3011 6.3011 6.4083 6.4083 6.8973 6.8973 6.9239 6.9239 7.2215 7.2215 7.5299 7.5299 7.9956 7.9956 8.3008 8.3008 8.8035 8.8035 9.3018 9.3018 9.4271 9.4271 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 0.9569 0.9569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4128 ( 4950 PWs) bands (ev): 2.6383 2.6383 2.6383 2.6383 4.8312 4.8312 4.8312 4.8312 6.5438 6.5438 6.5438 6.5438 6.7195 6.7195 6.7195 6.7195 7.7395 7.7395 7.7395 7.7395 7.8518 7.8518 7.8518 7.8518 9.2458 9.2458 9.2458 9.2459 9.9442 9.9442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4952 PWs) bands (ev): 2.4883 2.4883 2.6913 2.6913 4.2804 4.2804 5.9020 5.9020 6.1839 6.1839 6.6890 6.6890 6.9791 6.9791 7.2969 7.2969 7.4435 7.4435 7.6651 7.6651 7.7442 7.7442 8.0841 8.0841 8.9158 8.9159 9.0857 9.0857 9.2437 9.2438 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 0.0321 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2064 ( 4930 PWs) bands (ev): 2.6986 2.6986 2.8928 2.8928 4.3449 4.3449 5.2757 5.2757 6.1627 6.1627 6.7960 6.7960 7.0909 7.0909 7.1981 7.1981 7.3285 7.3285 7.4267 7.4267 8.2876 8.2876 8.4284 8.4284 8.5015 8.5015 8.6961 8.6961 9.3391 9.3393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4128 ( 4932 PWs) bands (ev): 3.0705 3.0705 3.0705 3.0705 4.4831 4.4831 4.4831 4.4831 6.5854 6.5854 6.5854 6.5854 6.9166 6.9166 6.9166 6.9166 7.6813 7.6813 7.6813 7.6813 7.9321 7.9321 7.9321 7.9321 8.9707 8.9707 8.9707 8.9707 9.5792 9.5792 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 0.9996 0.9996 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4971 PWs) bands (ev): 1.4545 1.4545 3.1533 3.1533 5.3511 5.3511 5.7441 5.7441 5.8946 5.8946 5.9474 5.9474 6.8345 6.8345 7.1101 7.1101 7.1915 7.1915 7.4864 7.4864 7.5315 7.5315 7.6716 7.6716 9.3654 9.3654 9.5235 9.5235 9.6695 9.6695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2064 ( 4953 PWs) bands (ev): 1.7390 1.7390 3.0875 3.0875 4.9513 4.9513 5.4396 5.4396 6.0642 6.0642 6.4944 6.4944 6.5120 6.5120 6.9200 6.9200 7.2641 7.2641 7.5603 7.5603 7.8252 7.8252 8.1816 8.1816 8.9108 8.9108 9.3521 9.3521 9.8825 9.8825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.4128 ( 4954 PWs) bands (ev): 2.4666 2.4666 2.4695 2.4695 5.0269 5.0269 5.0301 5.0301 6.3003 6.3003 6.3084 6.3084 6.7589 6.7589 6.7680 6.7680 7.7159 7.7159 7.7346 7.7346 7.8113 7.8113 7.8261 7.8261 9.3672 9.3672 9.3714 9.3714 10.1716 10.1717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4950 PWs) bands (ev): 2.2709 2.2709 2.9061 2.9061 4.6233 4.6233 5.7454 5.7454 6.0291 6.0291 6.1222 6.1222 6.9212 6.9212 7.3690 7.3690 7.4961 7.4961 7.7766 7.7766 8.0052 8.0052 8.1168 8.1168 8.9508 8.9509 9.0734 9.0734 9.3728 9.3728 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 0.9166 0.9166 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2064 ( 4956 PWs) bands (ev): 2.5122 2.5122 3.0550 3.0550 4.7017 4.7017 5.2331 5.2331 5.9760 5.9760 6.3684 6.3684 6.7247 6.7247 7.1190 7.1190 7.5576 7.5576 7.7182 7.7182 8.3090 8.3090 8.3772 8.3772 8.6225 8.6225 8.8568 8.8568 9.4274 9.4274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.4128 ( 4952 PWs) bands (ev): 3.0164 3.0164 3.0227 3.0227 4.7071 4.7071 4.7203 4.7203 6.2632 6.2632 6.2745 6.2745 6.7610 6.7610 6.7651 6.7651 7.7950 7.7950 7.8111 7.8111 8.0609 8.0609 8.0731 8.0731 8.8267 8.8267 8.8442 8.8442 9.8348 9.8354 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 0.1551 0.1551 0.0697 0.0697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4896 PWs) bands (ev): 2.7381 2.7381 2.7407 2.7407 4.6507 4.6507 5.5576 5.5576 5.5799 5.5799 6.4103 6.4103 6.9067 6.9067 6.9363 6.9363 7.5774 7.5774 8.2318 8.2318 8.2396 8.2396 8.6528 8.6528 8.8585 8.8585 9.2423 9.2423 9.3140 9.3140 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 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 0.5774 0.2064 ( 4953 PWs) bands (ev): 2.9407 2.9407 2.9450 2.9450 4.9837 4.9837 5.3079 5.3079 5.3451 5.3451 6.2014 6.2014 6.7791 6.7791 6.7898 6.7898 7.6588 7.6588 8.2159 8.2159 8.2176 8.2176 8.4756 8.4756 8.9358 8.9359 8.9774 8.9775 9.0675 9.0675 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 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 0.5774-0.4128 ( 4932 PWs) bands (ev): 3.2137 3.2137 3.2227 3.2227 4.9240 4.9240 4.9736 4.9736 5.6454 5.6454 5.6922 5.6922 6.7578 6.7578 6.7613 6.7613 7.9802 7.9802 8.0131 8.0131 8.1753 8.1753 8.1836 8.1836 8.6780 8.6780 8.7304 8.7304 9.5242 9.5243 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 0.9857 0.9857 0.8596 0.8596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0378 ev ! total energy = -49.45846153 Ry Harris-Foulkes estimate = -49.45846153 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 26.97290501 Ry hartree contribution = 0.13633101 Ry xc contribution = -31.16088994 Ry ewald contribution = -45.40659303 Ry smearing contrib. (-TS) = -0.00021458 Ry convergence has been achieved in 15 iterations Writing output data file Zr2Al.save init_run : 1.26s CPU 1.32s WALL ( 1 calls) electrons : 26.26s CPU 26.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 1.11s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 22.19s CPU 22.58s WALL ( 16 calls) sum_band : 3.49s CPU 3.51s WALL ( 16 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.04s CPU 0.04s WALL ( 16 calls) newd : 0.53s CPU 0.54s WALL ( 16 calls) mix_rho : 0.02s CPU 0.03s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 693 calls) cegterg : 20.86s CPU 21.07s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.68s WALL ( 336 calls) addusdens : 0.25s CPU 0.25s WALL ( 16 calls) Called by *egterg: h_psi : 14.89s CPU 15.18s WALL ( 1565 calls) s_psi : 0.56s CPU 0.56s WALL ( 1565 calls) g_psi : 0.02s CPU 0.04s WALL ( 1208 calls) cdiaghg : 4.47s CPU 4.59s WALL ( 1523 calls) cegterg:over : 0.56s CPU 0.53s WALL ( 1208 calls) cegterg:upda : 0.55s CPU 0.48s WALL ( 1208 calls) cegterg:last : 0.22s CPU 0.20s WALL ( 377 calls) cdiaghg:chol : 0.27s CPU 0.28s WALL ( 1523 calls) cdiaghg:inve : 0.08s CPU 0.09s WALL ( 1523 calls) cdiaghg:para : 0.34s CPU 0.30s WALL ( 3046 calls) Called by h_psi: h_psi:vloc : 13.30s CPU 13.47s WALL ( 1565 calls) h_psi:vnl : 1.56s CPU 1.68s WALL ( 1565 calls) add_vuspsi : 0.73s CPU 0.83s WALL ( 1565 calls) General routines calbec : 1.04s CPU 1.06s WALL ( 1901 calls) fft : 0.04s CPU 0.06s WALL ( 306 calls) fftw : 14.79s CPU 14.89s WALL ( 145208 calls) Parallel routines fft_scatter : 4.49s CPU 4.79s WALL ( 145514 calls) PWSCF : 29.08s CPU 30.20s WALL This run was terminated on: 19:41:33 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=