Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:29 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 41 29 8 1921 1159 172 Max 42 30 9 1925 1184 177 Sum 2989 2149 595 138465 84467 12457 bravais-lattice index = 14 lattice parameter (alat) = 12.4628 a.u. unit-cell volume = 1769.1584 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 278.0000 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)= 12.462754 celldm(2)= 1.000000 celldm(3)= 1.055344 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 1.055344 ) 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 0.947558 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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) K 9.00 39.09830 K( 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 ) ( -0.5276720 ) 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 ) ( 0.5276720 ) 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 ) ( -0.5276720 ) 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 ) ( -0.5276720 ) 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 ) ( 0.5276720 ) 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 ) ( 0.5276720 ) 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 ) ( 0.5276720 ) 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 ) ( -0.5276720 ) 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 ) ( 0.5276720 ) 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 ) ( 0.5276720 ) 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 ) ( -0.5276720 ) 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 ) ( -0.5276720 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2368896), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4737791), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2368896), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4737791), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2368896), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4737791), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2368896), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4737791), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2368896), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4737791), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 Dense grid: 138465 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 84467 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 300, 52) NL pseudopotentials 0.38 Mb ( 150, 168) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1924) G-vector shells 0.01 Mb ( 936) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 300, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.27 Mb ( 168, 2, 52) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 43.92034, renormalised to 44.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 34.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 4.3 total cpu time spent up to now is 13.7 secs total energy = -254.09495371 Ry Harris-Foulkes estimate = -254.11348960 Ry estimated scf accuracy < 0.04054809 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-05, avg # of iterations = 6.9 total cpu time spent up to now is 19.2 secs total energy = -254.09369478 Ry Harris-Foulkes estimate = -254.12061603 Ry estimated scf accuracy < 0.06859350 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-05, avg # of iterations = 5.3 total cpu time spent up to now is 23.6 secs total energy = -254.10676081 Ry Harris-Foulkes estimate = -254.10883653 Ry estimated scf accuracy < 0.00571658 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 4.1 total cpu time spent up to now is 27.7 secs total energy = -254.10810679 Ry Harris-Foulkes estimate = -254.10815242 Ry estimated scf accuracy < 0.00038887 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-07, avg # of iterations = 9.9 total cpu time spent up to now is 33.5 secs total energy = -254.10822323 Ry Harris-Foulkes estimate = -254.10822484 Ry estimated scf accuracy < 0.00001454 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 7.5 total cpu time spent up to now is 38.5 secs total energy = -254.10822963 Ry Harris-Foulkes estimate = -254.10822955 Ry estimated scf accuracy < 0.00000045 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 7.3 total cpu time spent up to now is 44.0 secs total energy = -254.10822997 Ry Harris-Foulkes estimate = -254.10823001 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 6.0 total cpu time spent up to now is 48.2 secs total energy = -254.10823000 Ry Harris-Foulkes estimate = -254.10823000 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-11, avg # of iterations = 5.7 total cpu time spent up to now is 52.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10523 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5173 -11.5173 -11.2399 -11.2399 -11.0701 -11.0701 -11.0108 -11.0108 -10.9289 -10.9289 -10.8938 -10.8938 -10.7880 -10.7880 -10.7670 -10.7670 -10.5403 -10.5403 -10.5179 -10.5179 -10.5012 -10.5012 -10.4810 -10.4810 0.5764 0.5764 3.1048 3.1048 3.4266 3.4266 3.4627 3.4627 3.6648 3.6648 3.7253 3.7253 3.7695 3.7695 3.7816 3.7816 3.8443 3.8444 3.8481 3.8481 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 0.6169 0.6169 0.0186 0.0186 0.0007 0.0007 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2369 ( 10506 PWs) bands (ev): -27.6106 -27.6106 -27.5720 -27.5720 -27.0587 -27.0587 -27.0579 -27.0579 -11.4515 -11.4515 -11.2466 -11.2466 -11.0733 -11.0733 -10.9991 -10.9991 -10.9575 -10.9575 -10.9412 -10.9412 -10.7869 -10.7869 -10.7721 -10.7721 -10.5398 -10.5398 -10.5240 -10.5240 -10.4982 -10.4982 -10.4839 -10.4839 0.8164 0.8164 2.4065 2.4065 3.4499 3.4499 3.4645 3.4645 3.6641 3.6641 3.7012 3.7012 3.8089 3.8089 3.8344 3.8344 3.9005 3.9005 3.9746 3.9746 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 0.6295 0.6295 0.0999 0.0999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4738 ( 10542 PWs) bands (ev): -27.5914 -27.5914 -27.5914 -27.5914 -27.0582 -27.0582 -27.0582 -27.0582 -11.3135 -11.3135 -11.3135 -11.3135 -11.0550 -11.0550 -11.0550 -11.0550 -10.9705 -10.9705 -10.9705 -10.9705 -10.7815 -10.7815 -10.7815 -10.7815 -10.5346 -10.5346 -10.5346 -10.5346 -10.4910 -10.4910 -10.4910 -10.4910 1.4776 1.4776 1.4776 1.4776 3.5299 3.5299 3.5299 3.5299 3.5392 3.5392 3.5392 3.5392 4.0627 4.0627 4.0627 4.0627 4.0787 4.0787 4.0787 4.0787 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 10568 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0580 -27.0580 -11.5179 -11.5179 -11.2396 -11.2396 -11.0717 -11.0717 -11.0124 -11.0124 -10.9310 -10.9310 -10.8935 -10.8935 -10.7819 -10.7819 -10.7699 -10.7699 -10.5366 -10.5366 -10.5208 -10.5208 -10.4983 -10.4983 -10.4848 -10.4848 0.7956 0.7956 3.0607 3.0607 3.3802 3.3802 3.4058 3.4058 3.4298 3.4298 3.4385 3.4385 3.7521 3.7521 3.8347 3.8348 3.8667 3.8667 3.9443 3.9443 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2369 ( 10556 PWs) bands (ev): -27.6105 -27.6105 -27.5720 -27.5720 -27.0587 -27.0587 -27.0580 -27.0580 -11.4521 -11.4521 -11.2465 -11.2465 -11.0746 -11.0746 -11.0008 -11.0008 -10.9578 -10.9578 -10.9433 -10.9433 -10.7821 -10.7821 -10.7735 -10.7735 -10.5371 -10.5371 -10.5260 -10.5260 -10.4960 -10.4960 -10.4864 -10.4864 1.0281 1.0281 2.4984 2.4984 3.4065 3.4065 3.4580 3.4580 3.4700 3.4700 3.6353 3.6353 3.7487 3.7487 3.8437 3.8437 3.9803 3.9803 4.0331 4.0331 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 0.9336 0.9336 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4738 ( 10544 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3139 -11.3139 -11.3139 -11.3139 -11.0557 -11.0557 -11.0557 -11.0557 -10.9724 -10.9724 -10.9724 -10.9724 -10.7798 -10.7798 -10.7798 -10.7798 -10.5343 -10.5343 -10.5343 -10.5343 -10.4910 -10.4910 -10.4910 -10.4910 1.6579 1.6579 1.6579 1.6579 3.4732 3.4732 3.4732 3.4732 3.5745 3.5745 3.5745 3.5745 3.9377 3.9377 3.9377 3.9377 4.0571 4.0571 4.0571 4.0571 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 0.9992 0.9992 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 10546 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0582 -27.0582 -11.5189 -11.5189 -11.2391 -11.2391 -11.0742 -11.0742 -11.0148 -11.0148 -10.9341 -10.9341 -10.8929 -10.8929 -10.7776 -10.7776 -10.7693 -10.7693 -10.5302 -10.5302 -10.5260 -10.5260 -10.4940 -10.4940 -10.4900 -10.4900 1.3864 1.3864 2.3422 2.3422 3.1170 3.1170 3.2882 3.2882 3.3762 3.3762 3.5249 3.5249 3.8242 3.8242 3.8706 3.8706 3.9679 3.9679 4.0034 4.0034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2369 ( 10571 PWs) bands (ev): -27.6105 -27.6105 -27.5720 -27.5720 -27.0586 -27.0586 -27.0582 -27.0582 -11.4531 -11.4531 -11.2463 -11.2463 -11.0766 -11.0766 -11.0035 -11.0035 -10.9582 -10.9582 -10.9465 -10.9465 -10.7777 -10.7777 -10.7722 -10.7722 -10.5324 -10.5324 -10.5294 -10.5294 -10.4931 -10.4931 -10.4902 -10.4902 1.5946 1.5946 2.4039 2.4039 3.1570 3.1570 3.2925 3.2925 3.3766 3.3766 3.4541 3.4541 3.8355 3.8355 3.9384 3.9384 3.9666 3.9666 4.0305 4.0305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4738 ( 10570 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0583 -27.0583 -27.0583 -27.0583 -11.3144 -11.3144 -11.3144 -11.3144 -11.0569 -11.0569 -11.0569 -11.0569 -10.9755 -10.9755 -10.9755 -10.9755 -10.7766 -10.7766 -10.7766 -10.7766 -10.5336 -10.5336 -10.5336 -10.5336 -10.4913 -10.4913 -10.4913 -10.4913 2.0959 2.0959 2.0959 2.0959 3.2096 3.2096 3.2096 3.2096 3.6269 3.6269 3.6269 3.6269 3.6689 3.6689 3.6689 3.6689 4.0134 4.0134 4.0134 4.0134 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 0.9632 0.9632 0.9632 0.9632 0.5435 0.5435 0.5435 0.5435 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 10540 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0581 -27.0581 -11.5187 -11.5187 -11.2392 -11.2392 -11.0736 -11.0736 -11.0144 -11.0144 -10.9336 -10.9336 -10.8930 -10.8930 -10.7760 -10.7760 -10.7717 -10.7717 -10.5318 -10.5318 -10.5247 -10.5247 -10.4945 -10.4945 -10.4892 -10.4892 1.2030 1.2030 2.6481 2.6481 3.1020 3.1020 3.2480 3.2480 3.4538 3.4538 3.5043 3.5043 3.7560 3.7560 3.8836 3.8836 3.9152 3.9152 3.9739 3.9739 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2369 ( 10549 PWs) bands (ev): -27.6105 -27.6105 -27.5720 -27.5720 -27.0586 -27.0586 -27.0581 -27.0581 -11.4529 -11.4529 -11.2463 -11.2463 -11.0762 -11.0762 -11.0032 -11.0032 -10.9580 -10.9580 -10.9457 -10.9457 -10.7775 -10.7775 -10.7734 -10.7734 -10.5336 -10.5336 -10.5284 -10.5284 -10.4935 -10.4935 -10.4896 -10.4896 1.4203 1.4203 2.5510 2.5510 3.2178 3.2178 3.2532 3.2532 3.3707 3.3707 3.5252 3.5252 3.8230 3.8230 3.8637 3.8637 4.0046 4.0046 4.0448 4.0448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4738 ( 10580 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0583 -27.0583 -27.0583 -27.0583 -11.3149 -11.3149 -11.3137 -11.3137 -11.0589 -11.0589 -11.0545 -11.0545 -10.9798 -10.9798 -10.9700 -10.9700 -10.7793 -10.7793 -10.7753 -10.7753 -10.5347 -10.5347 -10.5327 -10.5327 -10.4921 -10.4921 -10.4905 -10.4905 1.9771 1.9771 1.9776 1.9776 3.3851 3.3851 3.3887 3.3887 3.4731 3.4731 3.4860 3.4860 3.7540 3.7540 3.8069 3.8069 4.0352 4.0352 4.0706 4.0706 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 10582 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0583 -27.0583 -11.5192 -11.5192 -11.2390 -11.2390 -11.0748 -11.0748 -11.0158 -11.0158 -10.9351 -10.9351 -10.8928 -10.8928 -10.7770 -10.7770 -10.7685 -10.7685 -10.5300 -10.5300 -10.5262 -10.5262 -10.4930 -10.4930 -10.4909 -10.4909 1.7650 1.7650 2.0873 2.0873 2.8685 2.8685 3.1584 3.1584 3.5290 3.5290 3.6561 3.6561 3.7523 3.7523 3.8886 3.8886 3.9387 3.9387 4.0392 4.0392 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 0.7542 0.7542 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2369 ( 10571 PWs) bands (ev): -27.6104 -27.6104 -27.5720 -27.5720 -27.0585 -27.0585 -27.0583 -27.0583 -11.4533 -11.4533 -11.2463 -11.2463 -11.0772 -11.0772 -11.0050 -11.0050 -10.9582 -10.9582 -10.9470 -10.9470 -10.7775 -10.7775 -10.7704 -10.7704 -10.5324 -10.5324 -10.5288 -10.5288 -10.4931 -10.4931 -10.4906 -10.4906 1.9540 1.9540 2.2343 2.2343 3.0034 3.0034 3.1738 3.1738 3.3935 3.3935 3.4865 3.4865 3.8623 3.8624 3.9452 3.9452 3.9817 3.9817 4.0049 4.0049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4738 ( 10586 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0583 -27.0583 -27.0583 -27.0583 -11.3155 -11.3155 -11.3137 -11.3137 -11.0608 -11.0608 -11.0538 -11.0538 -10.9844 -10.9844 -10.9687 -10.9687 -10.7787 -10.7787 -10.7725 -10.7725 -10.5349 -10.5349 -10.5313 -10.5313 -10.4932 -10.4932 -10.4903 -10.4903 2.3071 2.3071 2.3094 2.3094 3.1106 3.1106 3.1145 3.1145 3.3772 3.3772 3.3809 3.3809 3.7609 3.7609 3.8251 3.8251 4.0342 4.0342 4.0828 4.0828 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6713 ev ! total energy = -254.10823000 Ry Harris-Foulkes estimate = -254.10823000 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.11274416 Ry hartree contribution = 69.41792517 Ry xc contribution = -57.25927468 Ry ewald contribution = -147.15373609 Ry smearing contrib. (-TS) = -0.00040023 Ry convergence has been achieved in 9 iterations Writing output data file K2Zr.save init_run : 2.00s CPU 2.13s WALL ( 1 calls) electrons : 45.24s CPU 45.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 1.86s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 39.45s CPU 39.90s WALL ( 10 calls) sum_band : 5.14s CPU 5.19s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.57s CPU 0.59s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 315 calls) cegterg : 38.45s CPU 38.86s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.64s WALL ( 150 calls) addusdens : 0.27s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 22.74s CPU 22.99s WALL ( 1049 calls) s_psi : 0.70s CPU 0.73s WALL ( 1049 calls) g_psi : 0.01s CPU 0.03s WALL ( 884 calls) cdiaghg : 13.86s CPU 13.82s WALL ( 1019 calls) cegterg:over : 1.06s CPU 1.17s WALL ( 884 calls) cegterg:upda : 0.84s CPU 0.88s WALL ( 884 calls) cegterg:last : 0.18s CPU 0.22s WALL ( 152 calls) cdiaghg:chol : 0.53s CPU 0.56s WALL ( 1019 calls) cdiaghg:inve : 0.30s CPU 0.29s WALL ( 1019 calls) cdiaghg:para : 1.02s CPU 1.00s WALL ( 2038 calls) Called by h_psi: h_psi:vloc : 20.81s CPU 21.01s WALL ( 1049 calls) h_psi:vnl : 1.89s CPU 1.94s WALL ( 1049 calls) add_vuspsi : 0.88s CPU 0.93s WALL ( 1049 calls) General routines calbec : 1.20s CPU 1.29s WALL ( 1199 calls) fft : 0.14s CPU 0.15s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 23.94s CPU 24.15s WALL ( 109044 calls) interpolate : 0.07s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 17.77s CPU 17.70s WALL ( 109428 calls) PWSCF : 51.13s CPU 55.87s WALL This run was terminated on: 5:44:25 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=