Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:10:37 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 10 1349 1349 194 Max 36 36 11 1356 1356 198 Sum 2587 2587 721 97455 97455 14153 bravais-lattice index = 14 lattice parameter (alat) = 13.7005 a.u. unit-cell volume = 2039.7232 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 13.700513 celldm(2)= 1.000000 celldm(3)= 0.915862 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 0.915862 ) 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 1.091867 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) I 7.00 126.90450 I( 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 ) ( -0.4579310 ) 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 ) ( 0.4579310 ) 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 ) ( -0.4579310 ) 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 ) ( -0.4579310 ) 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 ) ( 0.4579310 ) 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 ) ( 0.4579310 ) 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 ) ( 0.4579310 ) 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 ) ( -0.4579310 ) 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 ) ( 0.4579310 ) 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 ) ( 0.4579310 ) 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 ) ( -0.4579310 ) 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 ) ( -0.4579310 ) 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= 12 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 0.2729669), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5459337), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2729669), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5459337), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2729669), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5459337), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2729669), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5459337), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 97455 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 364, 60) NL pseudopotentials 0.66 Mb ( 182, 236) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1356) G-vector shells 0.01 Mb ( 665) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 364, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.43 Mb ( 236, 2, 60) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 49.99520, renormalised to 50.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 34.4 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 = 1.83E-04, avg # of iterations = 3.5 total cpu time spent up to now is 8.9 secs total energy = -220.39236626 Ry Harris-Foulkes estimate = -220.48830562 Ry estimated scf accuracy < 0.16006259 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 3.9 total cpu time spent up to now is 12.4 secs total energy = -220.38067955 Ry Harris-Foulkes estimate = -220.52402537 Ry estimated scf accuracy < 0.32831723 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 4.0 total cpu time spent up to now is 15.9 secs total energy = -220.44928228 Ry Harris-Foulkes estimate = -220.45565501 Ry estimated scf accuracy < 0.01741592 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 3.0 total cpu time spent up to now is 18.9 secs total energy = -220.45356514 Ry Harris-Foulkes estimate = -220.45353230 Ry estimated scf accuracy < 0.00019103 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.82E-07, avg # of iterations = 6.3 total cpu time spent up to now is 23.7 secs total energy = -220.45377522 Ry Harris-Foulkes estimate = -220.45377883 Ry estimated scf accuracy < 0.00001303 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 3.2 total cpu time spent up to now is 26.5 secs total energy = -220.45377739 Ry Harris-Foulkes estimate = -220.45377741 Ry estimated scf accuracy < 0.00000060 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 4.8 total cpu time spent up to now is 30.8 secs total energy = -220.45377774 Ry Harris-Foulkes estimate = -220.45377779 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 3.0 total cpu time spent up to now is 33.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12149 PWs) bands (ev): -8.9307 -8.9307 -8.1559 -8.1559 -8.1551 -8.1551 -8.1105 -8.1105 -8.0680 -8.0680 -8.0571 -8.0571 -0.5176 -0.5176 -0.4287 -0.4287 -0.0219 -0.0219 0.4468 0.4468 0.8424 0.8424 0.8564 0.8564 1.2238 1.2238 1.3207 1.3207 1.5585 1.5585 1.6159 1.6159 1.7726 1.7726 1.8347 1.8347 1.8853 1.8853 2.2178 2.2178 2.4721 2.4721 2.5139 2.5139 3.6517 3.6517 3.7255 3.7255 4.0415 4.0415 5.9098 5.9098 6.0459 6.0459 6.0700 6.0700 6.0790 6.0790 6.8438 6.8442 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 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 0.2730 ( 12226 PWs) bands (ev): -8.8257 -8.8257 -8.2494 -8.2494 -8.1417 -8.1417 -8.1396 -8.1396 -8.0796 -8.0796 -8.0702 -8.0702 -0.3100 -0.3100 -0.0573 -0.0573 0.0415 0.0415 0.4921 0.4921 0.5396 0.5396 0.7587 0.7587 0.9054 0.9054 1.4370 1.4370 1.4567 1.4567 1.6047 1.6047 1.6264 1.6264 1.7078 1.7078 2.1428 2.1428 2.3677 2.3677 2.3728 2.3728 2.6742 2.6742 3.1538 3.1538 3.5334 3.5334 4.5989 4.5989 5.8483 5.8483 5.9283 5.9283 5.9383 5.9383 5.9878 5.9878 6.7839 6.7839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5459 ( 12256 PWs) bands (ev): -8.5540 -8.5540 -8.5540 -8.5540 -8.1094 -8.1094 -8.1094 -8.1094 -8.1037 -8.1037 -8.1037 -8.1037 0.1788 0.1788 0.1788 0.1788 0.2191 0.2191 0.2191 0.2191 0.6671 0.6671 0.6671 0.6671 0.9324 0.9324 0.9324 0.9324 1.5357 1.5357 1.5357 1.5357 1.5626 1.5626 1.5626 1.5626 1.9022 1.9022 1.9022 1.9022 2.8724 2.8724 2.8724 2.8724 3.2390 3.2390 3.2390 3.2390 5.5747 5.5747 5.5747 5.5747 5.7882 5.7882 5.7882 5.7882 5.8679 5.8679 5.8679 5.8679 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 0.1365 0.1365 0.1365 0.1365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12183 PWs) bands (ev): -8.8413 -8.8413 -8.2289 -8.2289 -8.1779 -8.1779 -8.1114 -8.1114 -8.1047 -8.1047 -8.0449 -8.0449 -0.4415 -0.4415 -0.2913 -0.2913 0.0791 0.0791 0.4961 0.4961 0.7612 0.7612 0.9244 0.9244 1.2379 1.2379 1.3854 1.3854 1.4937 1.4937 1.5503 1.5503 1.6998 1.6998 1.8069 1.8069 1.9394 1.9394 2.0433 2.0433 2.3456 2.3456 2.8440 2.8440 3.1613 3.1613 3.5189 3.5189 4.0451 4.0451 5.7166 5.7166 5.9771 5.9771 6.0563 6.0563 6.0666 6.0666 6.8938 6.8938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2730 ( 12193 PWs) bands (ev): -8.7425 -8.7425 -8.2210 -8.2210 -8.2063 -8.2063 -8.1545 -8.1545 -8.1169 -8.1169 -8.0898 -8.0898 -0.3126 -0.3126 -0.0431 -0.0431 0.1367 0.1367 0.3944 0.3944 0.5057 0.5057 0.9150 0.9150 1.0539 1.0539 1.3379 1.3379 1.4443 1.4443 1.5230 1.5230 1.6889 1.6889 1.9065 1.9065 2.1075 2.1075 2.2204 2.2204 2.5537 2.5537 2.6719 2.6719 2.9620 2.9620 3.3220 3.3220 4.6592 4.6592 5.7226 5.7226 5.8777 5.8777 5.9264 5.9264 5.9590 5.9590 6.9487 6.9487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5459 ( 12194 PWs) bands (ev): -8.4898 -8.4898 -8.4897 -8.4897 -8.1582 -8.1582 -8.1561 -8.1561 -8.1304 -8.1304 -8.1284 -8.1284 -0.0496 -0.0496 -0.0454 -0.0454 0.2584 0.2584 0.2599 0.2599 0.7537 0.7537 0.7702 0.7702 0.9932 0.9932 1.0259 1.0259 1.4387 1.4387 1.5476 1.5476 1.6652 1.6652 1.7114 1.7114 2.1952 2.1952 2.1967 2.1967 2.7301 2.7301 2.7897 2.7897 3.0762 3.0762 3.1135 3.1135 5.6003 5.6003 5.6142 5.6142 5.7397 5.7397 5.7710 5.7710 5.9074 5.9074 5.9295 5.9295 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 0.0236 0.0236 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12158 PWs) bands (ev): -8.7014 -8.7014 -8.3766 -8.3766 -8.1744 -8.1744 -8.1373 -8.1373 -8.1350 -8.1350 -8.0161 -8.0161 -0.4068 -0.4068 -0.0955 -0.0955 0.3507 0.3507 0.5785 0.5785 0.7077 0.7077 0.9516 0.9516 1.1979 1.1979 1.2823 1.2823 1.4381 1.4381 1.4568 1.4568 1.5445 1.5445 1.5961 1.5961 1.7574 1.7574 2.1684 2.1684 2.5704 2.5704 2.7656 2.7656 3.2789 3.2789 3.2946 3.2946 3.9697 3.9697 5.3721 5.3721 5.9397 5.9397 6.0407 6.0407 6.0527 6.0527 6.8958 6.8958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2730 ( 12176 PWs) bands (ev): -8.6102 -8.6102 -8.3416 -8.3416 -8.1725 -8.1725 -8.1687 -8.1687 -8.1388 -8.1388 -8.1246 -8.1246 -0.3247 -0.3247 0.0172 0.0172 0.3332 0.3332 0.3861 0.3861 0.4625 0.4625 0.8914 0.8914 1.1235 1.1235 1.2366 1.2366 1.3172 1.3172 1.5824 1.5824 1.7546 1.7546 1.8430 1.8430 2.1259 2.1259 2.2408 2.2408 2.5411 2.5411 2.7947 2.7947 2.9954 2.9954 3.1842 3.1842 4.6439 4.6439 5.4481 5.4481 5.8473 5.8473 5.9166 5.9166 5.9394 5.9394 7.0249 7.0249 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5459 ( 12192 PWs) bands (ev): -8.3789 -8.3789 -8.3789 -8.3789 -8.2569 -8.2569 -8.2569 -8.2569 -8.1500 -8.1500 -8.1500 -8.1500 -0.1224 -0.1224 -0.1224 -0.1224 0.3709 0.3709 0.3709 0.3709 0.4717 0.4717 0.4717 0.4717 1.2525 1.2525 1.2525 1.2525 1.5093 1.5093 1.5093 1.5093 1.7710 1.7710 1.7710 1.7710 2.3688 2.3688 2.3688 2.3688 2.7891 2.7891 2.7891 2.7891 2.9882 2.9882 2.9882 2.9882 5.6069 5.6069 5.6069 5.6069 5.7548 5.7548 5.7548 5.7548 5.8752 5.8752 5.8752 5.8752 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 0.0147 0.0147 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12179 PWs) bands (ev): -8.7083 -8.7083 -8.3114 -8.3114 -8.2729 -8.2729 -8.1352 -8.1352 -8.0937 -8.0937 -8.0198 -8.0198 -0.2960 -0.2960 -0.1022 -0.1022 0.2030 0.2030 0.6186 0.6186 0.7125 0.7125 0.8792 0.8792 1.0581 1.0581 1.1592 1.1592 1.3173 1.3173 1.6118 1.6118 1.6525 1.6525 1.8424 1.8424 1.9280 1.9280 2.0894 2.0894 2.5330 2.5330 2.7098 2.7098 3.1717 3.1717 3.3334 3.3334 3.9571 3.9571 5.5337 5.5337 5.7932 5.7932 6.0364 6.0364 6.0441 6.0441 7.1616 7.1616 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 0.7629 0.7629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2730 ( 12181 PWs) bands (ev): -8.6181 -8.6181 -8.2828 -8.2828 -8.2460 -8.2460 -8.1762 -8.1762 -8.1197 -8.1197 -8.1139 -8.1139 -0.2530 -0.2530 0.0720 0.0720 0.2146 0.2146 0.3511 0.3511 0.4684 0.4684 0.8113 0.8113 1.0717 1.0717 1.3183 1.3183 1.4157 1.4157 1.5252 1.5252 1.7074 1.7074 1.8799 1.8799 2.1316 2.1316 2.2446 2.2446 2.6103 2.6103 2.7713 2.7713 2.9481 2.9481 3.2507 3.2507 4.6313 4.6313 5.5728 5.5728 5.7703 5.7703 5.8795 5.8795 5.9257 5.9257 7.1135 7.1135 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 0.1546 0.1546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5459 ( 12164 PWs) bands (ev): -8.3911 -8.3911 -8.3911 -8.3911 -8.2130 -8.2130 -8.2130 -8.2130 -8.1819 -8.1819 -8.1819 -8.1819 -0.0406 -0.0406 -0.0406 -0.0406 0.2487 0.2487 0.2487 0.2487 0.4822 0.4822 0.4822 0.4822 1.2931 1.2931 1.2931 1.2931 1.4844 1.4844 1.4844 1.4844 1.7551 1.7551 1.7551 1.7551 2.3807 2.3807 2.3807 2.3807 2.7893 2.7893 2.7893 2.7893 3.0233 3.0233 3.0233 3.0233 5.6398 5.6398 5.6398 5.6398 5.7023 5.7023 5.7023 5.7023 5.8772 5.8772 5.8772 5.8772 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 0.0013 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5496 ev ! total energy = -220.45377777 Ry Harris-Foulkes estimate = -220.45377777 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.78229285 Ry hartree contribution = 19.12013117 Ry xc contribution = -107.75533606 Ry ewald contribution = -138.60052724 Ry smearing contrib. (-TS) = -0.00033849 Ry convergence has been achieved in 8 iterations Writing output data file ZrI3.save init_run : 1.29s CPU 1.42s WALL ( 1 calls) electrons : 30.60s CPU 31.04s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.14s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.24s CPU 26.58s WALL ( 9 calls) sum_band : 3.74s CPU 3.81s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.61s CPU 0.63s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.07s WALL ( 228 calls) cegterg : 24.99s CPU 25.35s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.70s WALL ( 108 calls) addusdens : 0.17s CPU 0.17s WALL ( 9 calls) Called by *egterg: h_psi : 17.22s CPU 17.52s WALL ( 526 calls) s_psi : 0.92s CPU 0.96s WALL ( 526 calls) g_psi : 0.02s CPU 0.03s WALL ( 406 calls) cdiaghg : 5.67s CPU 5.63s WALL ( 502 calls) cegterg:over : 0.85s CPU 0.84s WALL ( 406 calls) cegterg:upda : 0.60s CPU 0.64s WALL ( 406 calls) cegterg:last : 0.16s CPU 0.23s WALL ( 114 calls) cdiaghg:chol : 0.30s CPU 0.26s WALL ( 502 calls) cdiaghg:inve : 0.12s CPU 0.14s WALL ( 502 calls) cdiaghg:para : 0.32s CPU 0.32s WALL ( 1004 calls) Called by h_psi: h_psi:vloc : 14.94s CPU 15.24s WALL ( 526 calls) h_psi:vnl : 2.25s CPU 2.25s WALL ( 526 calls) add_vuspsi : 1.16s CPU 1.16s WALL ( 526 calls) General routines calbec : 1.44s CPU 1.42s WALL ( 634 calls) fft : 0.05s CPU 0.06s WALL ( 173 calls) fftw : 16.67s CPU 17.14s WALL ( 92948 calls) Parallel routines fft_scatter : 10.24s CPU 10.42s WALL ( 93121 calls) PWSCF : 34.74s CPU 36.14s WALL This run was terminated on: 2:11:13 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=