Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 6 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 97 97 26 3217 3217 466 Max 98 98 27 3220 3220 471 Sum 3505 3505 967 115837 115837 16915 bravais-lattice index = 14 lattice parameter (alat) = 15.9909 a.u. unit-cell volume = 2424.2461 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 15.990861 celldm(2)= 1.000000 celldm(3)= 0.684590 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 0.684590 ) 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 1.460728 ) 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 ) ( 0.3422950 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3422950 ) 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 ) ( 0.3422950 ) 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 ) ( 0.3422950 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3422950 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3422950 ) 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 ) ( 0.3422950 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3422950 ) 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 ) ( 0.3422950 ) 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 ) ( 0.3422950 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3422950 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3422950 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3651821), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7303642), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3651821), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7303642), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3651821), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7303642), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 115837 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 816, 76) NL pseudopotentials 2.69 Mb ( 408, 432) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3220) G-vector shells 0.01 Mb ( 1474) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.79 Mb ( 816, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 1.00 Mb ( 432, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 63.96025, renormalised to 64.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 54.9 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 = 6.61E-04, avg # of iterations = 2.1 total cpu time spent up to now is 15.3 secs total energy = -138.70786274 Ry Harris-Foulkes estimate = -138.99997887 Ry estimated scf accuracy < 0.43048623 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-04, avg # of iterations = 6.4 total cpu time spent up to now is 22.9 secs total energy = -138.21713205 Ry Harris-Foulkes estimate = -139.69443764 Ry estimated scf accuracy < 6.56933099 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-04, avg # of iterations = 6.7 total cpu time spent up to now is 30.0 secs total energy = -138.89532865 Ry Harris-Foulkes estimate = -138.90808043 Ry estimated scf accuracy < 0.02220348 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.47E-05, avg # of iterations = 11.2 total cpu time spent up to now is 40.5 secs total energy = -138.92277425 Ry Harris-Foulkes estimate = -138.95163826 Ry estimated scf accuracy < 0.15224604 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 3.6 total cpu time spent up to now is 45.2 secs total energy = -138.92353584 Ry Harris-Foulkes estimate = -138.93092400 Ry estimated scf accuracy < 0.05099420 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 4.0 total cpu time spent up to now is 49.2 secs total energy = -138.92211142 Ry Harris-Foulkes estimate = -138.92588810 Ry estimated scf accuracy < 0.01515279 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 4.8 total cpu time spent up to now is 54.6 secs total energy = -138.92683420 Ry Harris-Foulkes estimate = -138.92824741 Ry estimated scf accuracy < 0.00609409 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-06, avg # of iterations = 5.2 total cpu time spent up to now is 58.9 secs total energy = -138.92717542 Ry Harris-Foulkes estimate = -138.92745302 Ry estimated scf accuracy < 0.00126229 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 8.2 total cpu time spent up to now is 65.8 secs total energy = -138.92768527 Ry Harris-Foulkes estimate = -138.92769377 Ry estimated scf accuracy < 0.00003128 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-08, avg # of iterations = 8.2 total cpu time spent up to now is 73.0 secs total energy = -138.92773397 Ry Harris-Foulkes estimate = -138.92773423 Ry estimated scf accuracy < 0.00000111 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 8.7 total cpu time spent up to now is 81.1 secs total energy = -138.92773532 Ry Harris-Foulkes estimate = -138.92773670 Ry estimated scf accuracy < 0.00000514 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 5.0 total cpu time spent up to now is 86.9 secs total energy = -138.92773606 Ry Harris-Foulkes estimate = -138.92773605 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 5.2 total cpu time spent up to now is 93.6 secs total energy = -138.92773606 Ry Harris-Foulkes estimate = -138.92773612 Ry estimated scf accuracy < 0.00000038 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 97.3 secs total energy = -138.92773604 Ry Harris-Foulkes estimate = -138.92773607 Ry estimated scf accuracy < 0.00000016 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 4.2 total cpu time spent up to now is 102.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14515 PWs) bands (ev): -0.2059 -0.2059 2.1564 2.1564 2.4358 2.4358 2.4382 2.4382 2.5072 2.5072 2.5236 2.5236 3.0962 3.0962 4.1166 4.1166 4.2469 4.2469 5.0315 5.0315 5.0366 5.0366 5.1775 5.1775 5.6212 5.6212 5.6352 5.6352 5.7185 5.7185 5.9476 5.9476 5.9575 5.9575 6.2784 6.2784 6.3064 6.3064 6.3225 6.3225 6.4772 6.4772 6.4838 6.4838 6.5113 6.5113 6.5342 6.5342 6.5368 6.5368 7.0945 7.0945 7.1803 7.1803 7.1823 7.1823 7.2264 7.2264 7.2636 7.2636 7.6026 7.6026 8.0414 8.0414 8.0484 8.0484 8.1239 8.1239 8.1350 8.1350 8.2975 8.2975 8.4490 8.4490 9.4164 9.4165 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 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 0.3652 ( 14407 PWs) bands (ev): 0.1036 0.1036 2.2068 2.2068 2.3734 2.3734 2.6378 2.6378 2.6397 2.6397 2.7443 2.7443 2.7608 2.7608 3.7785 3.7785 4.5943 4.5943 4.6091 4.6091 4.6144 4.6144 5.2068 5.2068 5.2259 5.2259 5.4571 5.4571 5.8047 5.8047 5.8096 5.8096 6.1987 6.1987 6.2418 6.2418 6.2565 6.2565 6.5683 6.5683 6.6272 6.6272 6.6611 6.6611 6.6643 6.6643 6.6666 6.6666 6.6751 6.6751 7.2866 7.2866 7.3641 7.3641 7.3944 7.3944 7.4624 7.4624 7.4791 7.4791 7.8828 7.8828 8.0207 8.0207 8.0381 8.0381 8.1648 8.1648 8.1940 8.1940 8.3010 8.3010 8.4206 8.4206 8.5720 8.5720 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 0.7856 0.7856 0.0001 0.0001 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 0.0000-0.7304 ( 14496 PWs) bands (ev): 0.9740 0.9740 0.9740 0.9740 2.9696 2.9696 2.9696 2.9696 3.0004 3.0004 3.0004 3.0004 3.0103 3.0103 3.0103 3.0103 4.3780 4.3780 4.3780 4.3780 4.3986 4.3986 4.3986 4.3986 5.4253 5.4253 5.4253 5.4253 5.9635 5.9635 5.9635 5.9635 5.9705 5.9705 5.9705 5.9705 6.4696 6.4696 6.4696 6.4696 6.8905 6.8905 6.8905 6.8905 6.8977 6.8977 6.8977 6.8977 7.1837 7.1837 7.1837 7.1837 7.4588 7.4588 7.4588 7.4588 7.4909 7.4909 7.4909 7.4909 8.1463 8.1463 8.1463 8.1463 8.1833 8.1833 8.1833 8.1833 8.2415 8.2415 8.2415 8.2415 8.4236 8.4236 8.4236 8.4236 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 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 0.3849-0.0000 ( 14479 PWs) bands (ev): 0.0793 0.0793 1.2897 1.2897 2.1067 2.1067 2.2044 2.2044 2.8045 2.8045 3.1144 3.1144 3.3005 3.3005 4.1090 4.1090 4.4518 4.4518 4.5777 4.5777 5.1617 5.1617 5.2533 5.2533 5.5280 5.5280 5.5997 5.5997 5.6998 5.6998 5.9013 5.9013 6.1892 6.1892 6.3080 6.3080 6.3137 6.3137 6.4898 6.4898 6.5404 6.5404 6.5787 6.5787 6.7182 6.7182 6.7636 6.7636 7.1076 7.1076 7.1197 7.1197 7.2156 7.2156 7.2875 7.2875 7.3014 7.3014 7.3559 7.3559 7.5241 7.5241 7.5597 7.5597 7.7819 7.7819 8.0432 8.0432 8.0664 8.0664 8.1751 8.1751 8.3852 8.3852 9.0530 9.0533 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3652 ( 14458 PWs) bands (ev): 0.3734 0.3734 1.5750 1.5750 2.3273 2.3273 2.3644 2.3644 2.4361 2.4361 3.0375 3.0375 3.1575 3.1575 3.4623 3.4623 4.5770 4.5770 4.5893 4.5893 5.1150 5.1150 5.1476 5.1476 5.5441 5.5441 5.7263 5.7263 5.8878 5.8878 5.9336 5.9336 5.9424 5.9424 6.1395 6.1395 6.4360 6.4360 6.4452 6.4452 6.6511 6.6511 6.6617 6.6617 6.8110 6.8110 6.8360 6.8360 6.9830 6.9830 7.1246 7.1246 7.2992 7.2992 7.4380 7.4380 7.5788 7.5788 7.6745 7.6745 7.6891 7.6891 7.7035 7.7035 8.0255 8.0255 8.1297 8.1297 8.2369 8.2369 8.3122 8.3122 8.3964 8.3964 8.7228 8.7229 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7304 ( 14470 PWs) bands (ev): 1.1987 1.1987 1.1989 1.1989 2.3422 2.3422 2.3443 2.3443 2.8520 2.8520 2.8561 2.8561 3.0295 3.0295 3.0307 3.0307 4.3689 4.3689 4.3711 4.3711 5.1924 5.1924 5.1927 5.1927 5.5508 5.5508 5.5557 5.5557 5.8760 5.8760 5.8851 5.8851 6.1879 6.1879 6.1932 6.1932 6.4238 6.4238 6.4304 6.4304 6.7270 6.7270 6.7317 6.7317 6.8285 6.8285 6.8296 6.8296 7.1631 7.1631 7.1653 7.1653 7.4648 7.4648 7.4909 7.4909 7.5588 7.5588 7.5747 7.5747 7.8693 7.8693 7.8804 7.8804 8.2790 8.2790 8.2821 8.2821 8.3640 8.3640 8.3760 8.3760 8.7335 8.7336 8.7429 8.7430 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 0.9077 0.9077 0.8132 0.8132 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 0.5774-0.0000 ( 14508 PWs) bands (ev): 0.3239 0.3239 1.2479 1.2479 1.2548 1.2548 2.5785 2.5785 3.1494 3.1494 3.2106 3.2106 3.2198 3.2198 4.1053 4.1053 4.3954 4.3954 4.6128 4.6128 4.6336 4.6336 5.4127 5.4127 5.4160 5.4160 6.0091 6.0091 6.0128 6.0128 6.1469 6.1469 6.1792 6.1792 6.3002 6.3002 6.3135 6.3135 6.3354 6.3354 6.5147 6.5147 6.5227 6.5227 6.6685 6.6685 6.6971 6.6971 7.1351 7.1351 7.1582 7.1582 7.2485 7.2485 7.3325 7.3325 7.3471 7.3471 7.4206 7.4206 7.5261 7.5261 7.5274 7.5274 7.7055 7.7055 8.0060 8.0060 8.0554 8.0554 8.5717 8.5717 8.6177 8.6177 8.8190 8.8219 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3652 ( 14514 PWs) bands (ev): 0.5977 0.5977 1.5408 1.5408 1.5477 1.5477 2.4236 2.4236 2.9086 2.9086 3.0915 3.0915 3.0988 3.0988 3.4181 3.4181 4.4937 4.4937 4.5120 4.5120 5.1845 5.1845 5.1897 5.1897 5.6236 5.6236 5.9128 5.9128 5.9934 5.9934 6.0024 6.0024 6.1679 6.1679 6.1965 6.1965 6.3371 6.3371 6.4971 6.4971 6.5075 6.5075 6.5300 6.5300 6.9027 6.9027 6.9196 6.9196 7.0864 7.0864 7.0898 7.0898 7.1070 7.1070 7.4169 7.4169 7.6137 7.6137 7.7020 7.7020 7.7140 7.7140 7.8838 7.8838 7.9913 7.9913 7.9922 7.9922 8.1058 8.1058 8.3138 8.3138 8.3263 8.3263 9.0851 9.0853 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 0.7731 0.7731 0.0013 0.0013 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7304 ( 14448 PWs) bands (ev): 1.3719 1.3719 1.3719 1.3719 2.3166 2.3166 2.3166 2.3166 2.3233 2.3233 2.3233 2.3233 3.1961 3.1961 3.1961 3.1961 4.8063 4.8063 4.8063 4.8063 4.8174 4.8174 4.8174 4.8174 5.9186 5.9186 5.9186 5.9186 6.0477 6.0477 6.0477 6.0477 6.0831 6.0831 6.0831 6.0831 6.6321 6.6321 6.6321 6.6321 6.6357 6.6357 6.6357 6.6357 6.7035 6.7035 6.7035 6.7035 7.0283 7.0283 7.0283 7.0283 7.5537 7.5537 7.5537 7.5537 7.5756 7.5756 7.5756 7.5756 7.7334 7.7334 7.7334 7.7334 8.3743 8.3743 8.3743 8.3743 8.3746 8.3746 8.3746 8.3746 8.6287 8.6287 8.6287 8.6287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9004 ev ! total energy = -138.92773606 Ry Harris-Foulkes estimate = -138.92773606 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 75.61724209 Ry hartree contribution = 0.34543158 Ry xc contribution = -85.54820000 Ry ewald contribution = -129.34176357 Ry smearing contrib. (-TS) = -0.00044615 Ry convergence has been achieved in 15 iterations Writing output data file Zr5Al4.save init_run : 4.14s CPU 4.28s WALL ( 1 calls) electrons : 94.42s CPU 95.06s WALL ( 1 calls) Called by init_run: wfcinit : 3.80s CPU 3.89s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 82.86s CPU 83.36s WALL ( 16 calls) sum_band : 9.62s CPU 9.72s WALL ( 16 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.10s WALL ( 16 calls) newd : 1.80s CPU 1.83s WALL ( 16 calls) mix_rho : 0.11s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.49s WALL ( 297 calls) cegterg : 76.85s CPU 77.30s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.33s WALL ( 144 calls) addusdens : 0.72s CPU 0.74s WALL ( 16 calls) Called by *egterg: h_psi : 52.13s CPU 52.45s WALL ( 941 calls) s_psi : 6.09s CPU 6.22s WALL ( 941 calls) g_psi : 0.14s CPU 0.14s WALL ( 788 calls) cdiaghg : 10.64s CPU 10.82s WALL ( 923 calls) cegterg:over : 3.61s CPU 3.61s WALL ( 788 calls) cegterg:upda : 3.51s CPU 3.51s WALL ( 788 calls) cegterg:last : 1.78s CPU 1.76s WALL ( 197 calls) cdiaghg:chol : 0.62s CPU 0.65s WALL ( 923 calls) cdiaghg:inve : 0.55s CPU 0.45s WALL ( 923 calls) cdiaghg:para : 0.66s CPU 0.79s WALL ( 1846 calls) Called by h_psi: h_psi:vloc : 39.65s CPU 39.91s WALL ( 941 calls) h_psi:vnl : 12.31s CPU 12.35s WALL ( 941 calls) add_vuspsi : 6.32s CPU 6.40s WALL ( 941 calls) General routines calbec : 7.50s CPU 7.47s WALL ( 1085 calls) fft : 0.14s CPU 0.13s WALL ( 306 calls) fftw : 42.51s CPU 42.81s WALL ( 183108 calls) Parallel routines fft_scatter : 12.75s CPU 12.90s WALL ( 183414 calls) PWSCF : 1m40.77s CPU 1m44.08s WALL This run was terminated on: 19:16:50 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=