Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 10: 1:24 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 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 45 45 13 1600 1600 239 Max 46 46 14 1605 1605 244 Sum 3291 3291 941 115389 115389 17339 bravais-lattice index = 14 lattice parameter (alat) = 14.4825 a.u. unit-cell volume = 2413.8509 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.482509 celldm(2)= 1.000000 celldm(3)= 0.998197 celldm(4)= 0.450673 celldm(5)= 0.450673 celldm(6)= 0.167331 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.167331 0.985901 0.000000 ) a(3) = ( 0.449860 0.379942 0.806020 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.169723 -0.478121 ) b(2) = ( 0.000000 1.014301 -0.478121 ) b(3) = ( 0.000000 0.000000 1.240664 ) 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 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 0.3101660), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6203321), wk = 0.0156250 k( 4) = ( 0.0000000 0.2535752 -0.1195303), wk = 0.0312500 k( 5) = ( 0.0000000 0.2535752 0.1906357), wk = 0.0312500 k( 6) = ( 0.0000000 0.2535752 -0.7398624), wk = 0.0312500 k( 7) = ( 0.0000000 0.2535752 -0.4296964), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5071504 0.2390606), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5071504 0.5492267), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5071504 -0.3812714), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0424309 -0.1195303), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0424309 0.1906357), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0424309 -0.7398624), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0424309 -0.4296964), wk = 0.0312500 k( 15) = ( 0.2500000 0.2111443 -0.2390606), wk = 0.0312500 k( 16) = ( 0.2500000 0.2111443 0.0711054), wk = 0.0312500 k( 17) = ( 0.2500000 0.2111443 -0.8593927), wk = 0.0312500 k( 18) = ( 0.2500000 0.2111443 -0.5492267), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5495813 0.1195303), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5495813 0.4296964), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5495813 -0.5008018), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5495813 -0.1906357), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2960061 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2960061 0.3101660), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2960061 -0.6203321), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2960061 -0.3101660), wk = 0.0312500 k( 27) = ( -0.5000000 0.0848617 0.2390606), wk = 0.0156250 k( 28) = ( -0.5000000 0.0848617 0.5492267), wk = 0.0312500 k( 29) = ( -0.5000000 0.0848617 -0.3812714), wk = 0.0156250 k( 30) = ( -0.5000000 0.3384369 0.1195303), wk = 0.0312500 k( 31) = ( -0.5000000 0.3384369 0.4296964), wk = 0.0312500 k( 32) = ( -0.5000000 0.3384369 -0.5008018), wk = 0.0312500 k( 33) = ( -0.5000000 0.3384369 -0.1906357), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4222886 0.4781213), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4222886 0.7882873), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4222886 -0.1422108), wk = 0.0156250 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 115389 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 432, 32) NL pseudopotentials 0.32 Mb ( 216, 96) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1603) G-vector shells 0.01 Mb ( 1546) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 432, 128) Each subspace H/S matrix 0.01 Mb ( 21, 21) Each matrix 0.09 Mb ( 96, 2, 32) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 23.98702, renormalised to 24.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 21.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 1.8 total cpu time spent up to now is 14.5 secs total energy = -57.40689772 Ry Harris-Foulkes estimate = -57.51589049 Ry estimated scf accuracy < 0.21690718 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 2.3 total cpu time spent up to now is 19.7 secs total energy = -57.42270691 Ry Harris-Foulkes estimate = -57.46266513 Ry estimated scf accuracy < 0.07236231 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 5.6 total cpu time spent up to now is 29.7 secs total energy = -57.39512429 Ry Harris-Foulkes estimate = -57.50161195 Ry estimated scf accuracy < 0.61054967 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 5.7 total cpu time spent up to now is 39.4 secs total energy = -57.45113537 Ry Harris-Foulkes estimate = -57.46988923 Ry estimated scf accuracy < 0.12893905 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 43.8 secs total energy = -57.45279363 Ry Harris-Foulkes estimate = -57.45724654 Ry estimated scf accuracy < 0.03934175 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 48.1 secs total energy = -57.45242636 Ry Harris-Foulkes estimate = -57.45492676 Ry estimated scf accuracy < 0.01307632 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-05, avg # of iterations = 5.9 total cpu time spent up to now is 58.0 secs total energy = -57.46361615 Ry Harris-Foulkes estimate = -57.46606141 Ry estimated scf accuracy < 0.08545493 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-05, avg # of iterations = 1.0 total cpu time spent up to now is 62.3 secs total energy = -57.46221134 Ry Harris-Foulkes estimate = -57.46408211 Ry estimated scf accuracy < 0.07036498 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-05, avg # of iterations = 1.0 total cpu time spent up to now is 66.7 secs total energy = -57.45854346 Ry Harris-Foulkes estimate = -57.46245826 Ry estimated scf accuracy < 0.05714006 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-05, avg # of iterations = 1.0 total cpu time spent up to now is 71.0 secs total energy = -57.45469879 Ry Harris-Foulkes estimate = -57.45922740 Ry estimated scf accuracy < 0.02879723 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-05, avg # of iterations = 4.8 total cpu time spent up to now is 77.9 secs total energy = -57.45940059 Ry Harris-Foulkes estimate = -57.45948652 Ry estimated scf accuracy < 0.00300329 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.25E-05, avg # of iterations = 8.6 total cpu time spent up to now is 89.1 secs total energy = -57.46306390 Ry Harris-Foulkes estimate = -57.46298536 Ry estimated scf accuracy < 0.03440759 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 1.8 total cpu time spent up to now is 93.9 secs total energy = -57.46154335 Ry Harris-Foulkes estimate = -57.46314265 Ry estimated scf accuracy < 0.03554979 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 1.0 total cpu time spent up to now is 98.1 secs total energy = -57.46086200 Ry Harris-Foulkes estimate = -57.46168330 Ry estimated scf accuracy < 0.02566170 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 1.1 total cpu time spent up to now is 102.1 secs total energy = -57.46001310 Ry Harris-Foulkes estimate = -57.46094934 Ry estimated scf accuracy < 0.01988136 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 1.0 total cpu time spent up to now is 105.9 secs total energy = -57.45923175 Ry Harris-Foulkes estimate = -57.46015577 Ry estimated scf accuracy < 0.01333399 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 3.0 total cpu time spent up to now is 110.6 secs total energy = -57.45930883 Ry Harris-Foulkes estimate = -57.45962069 Ry estimated scf accuracy < 0.00507620 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 4.3 total cpu time spent up to now is 116.7 secs total energy = -57.46007639 Ry Harris-Foulkes estimate = -57.46008681 Ry estimated scf accuracy < 0.00008212 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 3.42E-07, avg # of iterations = 16.0 total cpu time spent up to now is 138.0 secs total energy = -57.46261125 Ry Harris-Foulkes estimate = -57.46148029 Ry estimated scf accuracy < 0.01174187 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.42E-07, avg # of iterations = 13.4 total cpu time spent up to now is 156.7 secs total energy = -57.46326770 Ry Harris-Foulkes estimate = -57.46319777 Ry estimated scf accuracy < 0.04623124 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 1.0 total cpu time spent up to now is 162.9 secs total energy = -57.46336028 Ry Harris-Foulkes estimate = -57.46327041 Ry estimated scf accuracy < 0.04695421 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 1.0 total cpu time spent up to now is 169.7 secs total energy = -57.46273466 Ry Harris-Foulkes estimate = -57.46336277 Ry estimated scf accuracy < 0.04794441 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 1.2 total cpu time spent up to now is 177.7 secs total energy = -57.46096435 Ry Harris-Foulkes estimate = -57.46274755 Ry estimated scf accuracy < 0.04349476 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 11.4 total cpu time spent up to now is 214.9 secs total energy = -57.46097852 Ry Harris-Foulkes estimate = -57.46140180 Ry estimated scf accuracy < 0.01388222 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 6.5 total cpu time spent up to now is 236.8 secs total energy = -57.46075261 Ry Harris-Foulkes estimate = -57.46108068 Ry estimated scf accuracy < 0.00593392 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.42E-07, avg # of iterations = 8.4 total cpu time spent up to now is 258.7 secs total energy = -57.46086831 Ry Harris-Foulkes estimate = -57.46088533 Ry estimated scf accuracy < 0.00086830 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 1.6 total cpu time spent up to now is 264.9 secs total energy = -57.46082403 Ry Harris-Foulkes estimate = -57.46087229 Ry estimated scf accuracy < 0.00073828 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 3.2 total cpu time spent up to now is 270.9 secs total energy = -57.46081306 Ry Harris-Foulkes estimate = -57.46083629 Ry estimated scf accuracy < 0.00032169 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 4.9 total cpu time spent up to now is 281.1 secs total energy = -57.46083457 Ry Harris-Foulkes estimate = -57.46083548 Ry estimated scf accuracy < 0.00004135 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 6.5 total cpu time spent up to now is 294.7 secs total energy = -57.46087041 Ry Harris-Foulkes estimate = -57.46087808 Ry estimated scf accuracy < 0.00017369 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.0 total cpu time spent up to now is 298.9 secs total energy = -57.46086011 Ry Harris-Foulkes estimate = -57.46087201 Ry estimated scf accuracy < 0.00012319 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.2 total cpu time spent up to now is 303.3 secs total energy = -57.46085780 Ry Harris-Foulkes estimate = -57.46086342 Ry estimated scf accuracy < 0.00004194 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.0 total cpu time spent up to now is 308.0 secs total energy = -57.46086164 Ry Harris-Foulkes estimate = -57.46086173 Ry estimated scf accuracy < 0.00000511 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 7.7 total cpu time spent up to now is 319.2 secs total energy = -57.46087691 Ry Harris-Foulkes estimate = -57.46087745 Ry estimated scf accuracy < 0.00008601 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 323.4 secs total energy = -57.46087590 Ry Harris-Foulkes estimate = -57.46087704 Ry estimated scf accuracy < 0.00008320 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 327.6 secs total energy = -57.46087437 Ry Harris-Foulkes estimate = -57.46087599 Ry estimated scf accuracy < 0.00007584 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 331.9 secs total energy = -57.46086801 Ry Harris-Foulkes estimate = -57.46087448 Ry estimated scf accuracy < 0.00006437 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 5.4 total cpu time spent up to now is 341.1 secs total energy = -57.46087208 Ry Harris-Foulkes estimate = -57.46087216 Ry estimated scf accuracy < 0.00000016 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 10.7 total cpu time spent up to now is 356.2 secs total energy = -57.46087269 Ry Harris-Foulkes estimate = -57.46087260 Ry estimated scf accuracy < 0.00000135 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 2.8 total cpu time spent up to now is 361.2 secs total energy = -57.46087281 Ry Harris-Foulkes estimate = -57.46087271 Ry estimated scf accuracy < 0.00000220 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 4.7 total cpu time spent up to now is 367.4 secs total energy = -57.46087415 Ry Harris-Foulkes estimate = -57.46087284 Ry estimated scf accuracy < 0.00000384 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 15.6 total cpu time spent up to now is 387.2 secs total energy = -57.46087211 Ry Harris-Foulkes estimate = -57.46087640 Ry estimated scf accuracy < 0.00007448 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 11.8 total cpu time spent up to now is 403.1 secs total energy = -57.46087197 Ry Harris-Foulkes estimate = -57.46087320 Ry estimated scf accuracy < 0.00001720 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 10.9 total cpu time spent up to now is 418.0 secs total energy = -57.46087253 Ry Harris-Foulkes estimate = -57.46087255 Ry estimated scf accuracy < 0.00000092 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 1.0 total cpu time spent up to now is 422.2 secs total energy = -57.46087245 Ry Harris-Foulkes estimate = -57.46087254 Ry estimated scf accuracy < 0.00000079 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 6.7 total cpu time spent up to now is 431.4 secs total energy = -57.46087250 Ry Harris-Foulkes estimate = -57.46087255 Ry estimated scf accuracy < 0.00000010 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 6.2 total cpu time spent up to now is 440.9 secs total energy = -57.46087252 Ry Harris-Foulkes estimate = -57.46087262 Ry estimated scf accuracy < 0.00000113 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 2.8 total cpu time spent up to now is 445.9 secs total energy = -57.46087252 Ry Harris-Foulkes estimate = -57.46087254 Ry estimated scf accuracy < 0.00000043 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 1.0 total cpu time spent up to now is 450.1 secs total energy = -57.46087251 Ry Harris-Foulkes estimate = -57.46087253 Ry estimated scf accuracy < 0.00000030 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 4.1 total cpu time spent up to now is 455.8 secs total energy = -57.46087253 Ry Harris-Foulkes estimate = -57.46087253 Ry estimated scf accuracy < 0.00000005 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 5.9 total cpu time spent up to now is 462.6 secs total energy = -57.46087255 Ry Harris-Foulkes estimate = -57.46087255 Ry estimated scf accuracy < 0.00000002 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-11, avg # of iterations = 5.9 total cpu time spent up to now is 469.6 secs total energy = -57.46087256 Ry Harris-Foulkes estimate = -57.46087256 Ry estimated scf accuracy < 0.00000006 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 473.6 secs total energy = -57.46087256 Ry Harris-Foulkes estimate = -57.46087256 Ry estimated scf accuracy < 0.00000004 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 477.9 secs total energy = -57.46087255 Ry Harris-Foulkes estimate = -57.46087256 Ry estimated scf accuracy < 0.00000005 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 482.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14407 PWs) bands (ev): -1.9441 -1.9441 0.1456 0.1456 0.3401 0.3401 0.6663 0.6663 0.7665 0.7665 0.7912 0.7912 1.0900 1.0900 1.1038 1.1038 1.1280 1.1280 1.1438 1.1438 1.1672 1.1672 1.3918 1.3918 1.4229 1.4229 1.4416 1.4416 1.5237 1.5238 1.6031 1.6031 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 0.0032 0.0032 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3102 ( 14404 PWs) bands (ev): -1.6687 -1.6687 0.0309 0.0309 0.2275 0.2275 0.5465 0.5465 0.6463 0.6463 0.7418 0.7418 0.9183 0.9183 1.0508 1.0508 1.1052 1.1052 1.1226 1.1226 1.1355 1.1355 1.2912 1.2912 1.3904 1.3904 1.5237 1.5237 1.6411 1.6411 1.7009 1.7011 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 0.8406 0.8406 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6203 ( 14446 PWs) bands (ev): -0.9010 -0.9010 -0.9010 -0.9010 0.4184 0.4184 0.4184 0.4184 0.5935 0.5935 0.5935 0.5935 0.9516 0.9516 0.9516 0.9516 1.0009 1.0009 1.0009 1.0009 1.1287 1.1287 1.1287 1.1287 1.5348 1.5348 1.5348 1.5348 1.6581 1.6581 1.6581 1.6581 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 0.0000 0.0000 k = 0.0000 0.2536-0.1195 ( 14401 PWs) bands (ev): -1.7214 -1.7214 -0.2449 -0.2449 0.3874 0.3874 0.5430 0.5430 0.6645 0.6645 0.9216 0.9216 1.0114 1.0114 1.0207 1.0207 1.0571 1.0571 1.1083 1.1083 1.2406 1.2406 1.2939 1.2939 1.3591 1.3591 1.4865 1.4865 1.5568 1.5569 1.6309 1.6309 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 0.9954 0.9954 0.8116 0.8116 0.0344 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2536 0.1906 ( 14426 PWs) bands (ev): -1.6567 -1.6567 0.0931 0.0931 0.2670 0.2670 0.2944 0.2944 0.6056 0.6056 0.7612 0.7612 0.9532 0.9532 1.0630 1.0630 1.0712 1.0712 1.1531 1.1531 1.2032 1.2032 1.2854 1.2854 1.3620 1.3620 1.5196 1.5196 1.5727 1.5727 1.6691 1.6691 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 0.9997 0.9997 0.8892 0.8892 0.0281 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2536-0.7399 ( 14430 PWs) bands (ev): -1.0884 -1.0884 -0.4145 -0.4145 -0.1742 -0.1742 0.2892 0.2892 0.6025 0.6025 0.8713 0.8713 0.9446 0.9446 0.9744 0.9744 1.0590 1.0590 1.1009 1.1009 1.1526 1.1526 1.2537 1.2537 1.4159 1.4159 1.4900 1.4901 1.5406 1.5406 1.6873 1.6875 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 0.9881 0.9881 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2536-0.4297 ( 14421 PWs) bands (ev): -1.2602 -1.2602 -0.4597 -0.4597 -0.0985 -0.0985 0.4714 0.4714 0.6478 0.6478 0.8829 0.8829 0.9529 0.9529 0.9879 0.9879 1.0579 1.0579 1.1195 1.1195 1.2036 1.2036 1.2266 1.2266 1.4120 1.4120 1.4435 1.4435 1.6087 1.6087 1.6585 1.6588 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 0.9997 0.9997 0.9984 0.9984 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5072 0.2391 ( 14424 PWs) bands (ev): -1.1784 -1.1784 -0.9916 -0.9916 0.4644 0.4644 0.4883 0.4883 0.7176 0.7176 0.7633 0.7633 0.9013 0.9013 1.0087 1.0087 1.1075 1.1075 1.1649 1.1649 1.1958 1.1958 1.2645 1.2645 1.3629 1.3629 1.4507 1.4507 1.5122 1.5122 1.6991 1.6992 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 0.9998 0.9998 0.9740 0.9740 0.0264 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5072 0.5492 ( 14413 PWs) bands (ev): -1.2244 -1.2244 -0.5107 -0.5107 -0.0706 -0.0706 0.3318 0.3318 0.7212 0.7212 0.8471 0.8471 0.9913 0.9913 0.9988 0.9988 1.0316 1.0316 1.0960 1.0960 1.1791 1.1791 1.2725 1.2725 1.3823 1.3823 1.4828 1.4828 1.5663 1.5663 1.6199 1.6200 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 0.9999 0.9999 0.9542 0.9542 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5072-0.3813 ( 14424 PWs) bands (ev): -1.0047 -1.0047 -0.6495 -0.6495 0.1219 0.1219 0.2447 0.2447 0.4425 0.4425 0.8050 0.8050 0.9551 0.9551 0.9593 0.9593 1.1136 1.1136 1.1551 1.1551 1.1691 1.1691 1.3167 1.3167 1.3924 1.3925 1.5197 1.5197 1.5242 1.5242 1.5660 1.5660 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 0.4473 0.4473 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424-0.1195 ( 14401 PWs) bands (ev): -1.7214 -1.7214 -0.2449 -0.2449 0.3874 0.3874 0.5430 0.5430 0.6645 0.6645 0.9216 0.9216 1.0114 1.0114 1.0207 1.0207 1.0571 1.0571 1.1083 1.1083 1.2406 1.2406 1.2939 1.2939 1.3592 1.3592 1.4865 1.4865 1.5568 1.5568 1.6307 1.6307 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 0.9954 0.9954 0.8116 0.8116 0.0344 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424 0.1906 ( 14426 PWs) bands (ev): -1.6567 -1.6567 0.0931 0.0931 0.2670 0.2670 0.2944 0.2944 0.6056 0.6056 0.7612 0.7612 0.9532 0.9532 1.0630 1.0630 1.0712 1.0712 1.1531 1.1531 1.2032 1.2032 1.2854 1.2854 1.3620 1.3620 1.5196 1.5196 1.5727 1.5727 1.6688 1.6689 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 0.9997 0.9997 0.8892 0.8892 0.0281 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424-0.7399 ( 14430 PWs) bands (ev): -1.0884 -1.0884 -0.4145 -0.4145 -0.1742 -0.1742 0.2892 0.2892 0.6025 0.6025 0.8713 0.8713 0.9446 0.9446 0.9744 0.9744 1.0590 1.0590 1.1009 1.1009 1.1526 1.1526 1.2537 1.2537 1.4159 1.4159 1.4900 1.4901 1.5406 1.5406 1.6871 1.6874 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 0.9881 0.9881 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424-0.4297 ( 14421 PWs) bands (ev): -1.2602 -1.2602 -0.4597 -0.4597 -0.0985 -0.0985 0.4714 0.4714 0.6478 0.6478 0.8829 0.8829 0.9529 0.9529 0.9879 0.9879 1.0579 1.0579 1.1195 1.1195 1.2036 1.2036 1.2266 1.2266 1.4120 1.4120 1.4435 1.4435 1.6087 1.6087 1.6587 1.6587 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 0.9997 0.9997 0.9984 0.9984 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2111-0.2391 ( 14413 PWs) bands (ev): -1.4812 -1.4812 -0.2413 -0.2413 0.0562 0.0562 0.4303 0.4303 0.6908 0.6908 0.8455 0.8455 0.9549 0.9549 0.9638 0.9638 1.1033 1.1033 1.1164 1.1164 1.2038 1.2038 1.2839 1.2839 1.3058 1.3058 1.4609 1.4609 1.5529 1.5529 1.6069 1.6069 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 0.9997 0.9997 0.9001 0.9001 0.6420 0.6420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2111 0.0711 ( 14391 PWs) bands (ev): -1.6191 -1.6191 0.0075 0.0075 0.1884 0.1884 0.3465 0.3465 0.6351 0.6351 0.8834 0.8834 0.9737 0.9737 1.0139 1.0139 1.0654 1.0654 1.0685 1.0685 1.1040 1.1040 1.2159 1.2159 1.3466 1.3466 1.4494 1.4494 1.5883 1.5884 1.6217 1.6218 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 0.9993 0.9993 0.0824 0.0824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2111-0.8594 ( 14404 PWs) bands (ev): -1.2355 -1.2355 -0.0366 -0.0366 0.0710 0.0710 0.1609 0.1609 0.2813 0.2813 0.8386 0.8386 0.9568 0.9568 1.0082 1.0082 1.0987 1.0987 1.1072 1.1072 1.2084 1.2084 1.2930 1.2930 1.3262 1.3262 1.4735 1.4735 1.5812 1.5812 1.6274 1.6274 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 0.8217 0.8217 0.2867 0.2867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2111-0.5492 ( 14415 PWs) bands (ev): -0.8498 -0.8498 -0.4631 -0.4631 -0.2718 -0.2718 0.1698 0.1698 0.5428 0.5428 0.7963 0.7963 0.9746 0.9746 1.0255 1.0255 1.0423 1.0423 1.0627 1.0627 1.1925 1.1925 1.1992 1.1992 1.4259 1.4259 1.4753 1.4754 1.5334 1.5334 1.6565 1.6584 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 0.9999 0.9999 0.9998 0.9998 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5496 0.1195 ( 14429 PWs) bands (ev): -0.9883 -0.9883 -0.7955 -0.7955 0.2367 0.2367 0.4193 0.4193 0.4647 0.4647 0.6838 0.6838 0.9322 0.9322 1.0120 1.0120 1.0339 1.0339 1.0868 1.0868 1.1628 1.1628 1.3129 1.3129 1.3633 1.3633 1.5025 1.5025 1.5637 1.5637 1.6285 1.6285 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 0.5157 0.5157 0.0256 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5496 0.4297 ( 14406 PWs) bands (ev): -1.1682 -1.1682 -0.5675 -0.5675 0.0392 0.0392 0.1785 0.1785 0.7747 0.7747 0.8942 0.8942 0.9827 0.9827 0.9887 0.9887 0.9996 0.9996 1.1110 1.1110 1.1355 1.1355 1.1920 1.1920 1.2845 1.2845 1.3949 1.3949 1.6137 1.6137 1.6736 1.6736 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 0.9999 0.9999 0.8959 0.8959 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5496-0.5008 ( 14397 PWs) bands (ev): -1.0028 -1.0028 -0.3753 -0.3753 -0.1687 -0.1687 0.0180 0.0180 0.6147 0.6147 0.8915 0.8915 0.9675 0.9675 0.9760 0.9760 1.0838 1.0838 1.0973 1.0973 1.1696 1.1696 1.1848 1.1848 1.3702 1.3702 1.4628 1.4628 1.5920 1.5920 1.6383 1.6384 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 0.9999 0.9999 0.0155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5496-0.1906 ( 14400 PWs) bands (ev): -0.9062 -0.9062 -0.3177 -0.3177 -0.2381 -0.2381 0.1481 0.1481 0.3390 0.3390 0.8303 0.8303 0.9609 0.9609 1.0011 1.0011 1.0578 1.0578 1.1259 1.1259 1.1876 1.1876 1.2624 1.2624 1.3464 1.3464 1.5282 1.5282 1.5497 1.5497 1.5804 1.5805 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 0.9999 0.9999 0.9776 0.9776 0.0834 0.0834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2960 0.0000 ( 14403 PWs) bands (ev): -1.5268 -1.5268 -0.1889 -0.1889 0.1788 0.1788 0.3927 0.3927 0.6981 0.6981 0.7159 0.7159 0.9494 0.9494 1.0204 1.0204 1.0510 1.0510 1.0816 1.0816 1.2122 1.2122 1.3496 1.3496 1.3716 1.3716 1.4757 1.4757 1.5956 1.5956 1.6268 1.6268 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 0.9994 0.9994 0.0672 0.0672 0.0141 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2960 0.3102 ( 14404 PWs) bands (ev): -1.2781 -1.2781 -0.3934 -0.3934 0.0105 0.0105 0.2433 0.2433 0.6864 0.6864 0.8129 0.8129 0.9495 0.9495 1.0204 1.0204 1.0355 1.0355 1.1129 1.1129 1.2215 1.2215 1.2584 1.2584 1.3395 1.3395 1.4688 1.4688 1.6018 1.6018 1.6556 1.6556 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 0.9989 0.9989 0.9832 0.9832 0.1311 0.1311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2960-0.6203 ( 14418 PWs) bands (ev): -0.6399 -0.6399 -0.6383 -0.6383 -0.2804 -0.2804 -0.2784 -0.2784 0.8589 0.8589 0.8597 0.8597 0.9800 0.9800 0.9813 0.9813 1.0894 1.0894 1.0895 1.0895 1.1586 1.1586 1.1680 1.1680 1.4040 1.4040 1.4099 1.4099 1.6894 1.6895 1.6929 1.6929 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 0.0013 0.0013 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2960-0.3102 ( 14404 PWs) bands (ev): -1.2781 -1.2781 -0.3934 -0.3934 0.0105 0.0105 0.2433 0.2433 0.6864 0.6864 0.8129 0.8129 0.9495 0.9495 1.0204 1.0204 1.0355 1.0355 1.1129 1.1129 1.2215 1.2215 1.2584 1.2584 1.3395 1.3395 1.4688 1.4688 1.6018 1.6018 1.6556 1.6556 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 0.9989 0.9989 0.9832 0.9832 0.1311 0.1311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0849 0.2391 ( 14424 PWs) bands (ev): -1.1784 -1.1784 -0.9916 -0.9916 0.4644 0.4644 0.4883 0.4883 0.7176 0.7176 0.7633 0.7633 0.9013 0.9013 1.0087 1.0087 1.1075 1.1075 1.1649 1.1649 1.1958 1.1958 1.2645 1.2645 1.3628 1.3628 1.4507 1.4507 1.5122 1.5122 1.6991 1.6991 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 0.9998 0.9998 0.9740 0.9740 0.0264 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0849 0.5492 ( 14413 PWs) bands (ev): -1.2244 -1.2244 -0.5107 -0.5107 -0.0706 -0.0706 0.3318 0.3318 0.7212 0.7212 0.8471 0.8471 0.9913 0.9913 0.9988 0.9988 1.0316 1.0316 1.0960 1.0960 1.1791 1.1791 1.2725 1.2725 1.3823 1.3823 1.4828 1.4828 1.5662 1.5663 1.6199 1.6200 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 0.9999 0.9999 0.9542 0.9542 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0849-0.3813 ( 14424 PWs) bands (ev): -1.0047 -1.0047 -0.6495 -0.6495 0.1219 0.1219 0.2447 0.2447 0.4425 0.4425 0.8050 0.8050 0.9551 0.9551 0.9593 0.9593 1.1136 1.1136 1.1551 1.1551 1.1691 1.1691 1.3167 1.3167 1.3924 1.3925 1.5197 1.5197 1.5242 1.5242 1.5660 1.5660 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 0.4474 0.4474 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3384 0.1195 ( 14429 PWs) bands (ev): -0.9883 -0.9883 -0.7955 -0.7955 0.2367 0.2367 0.4193 0.4193 0.4647 0.4647 0.6838 0.6838 0.9322 0.9322 1.0120 1.0120 1.0339 1.0339 1.0868 1.0868 1.1628 1.1628 1.3129 1.3129 1.3633 1.3633 1.5025 1.5025 1.5636 1.5636 1.6284 1.6285 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 0.5157 0.5157 0.0256 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3384 0.4297 ( 14406 PWs) bands (ev): -1.1682 -1.1682 -0.5675 -0.5675 0.0392 0.0392 0.1785 0.1785 0.7747 0.7747 0.8942 0.8942 0.9827 0.9827 0.9887 0.9887 0.9996 0.9996 1.1110 1.1110 1.1355 1.1355 1.1920 1.1920 1.2845 1.2845 1.3949 1.3949 1.6136 1.6136 1.6734 1.6734 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 0.9999 0.9999 0.8959 0.8959 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3384-0.5008 ( 14397 PWs) bands (ev): -1.0028 -1.0028 -0.3753 -0.3753 -0.1687 -0.1687 0.0180 0.0180 0.6147 0.6147 0.8915 0.8915 0.9675 0.9675 0.9760 0.9760 1.0838 1.0838 1.0973 1.0973 1.1696 1.1696 1.1848 1.1848 1.3702 1.3702 1.4628 1.4628 1.5920 1.5920 1.6383 1.6385 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 0.9999 0.9999 0.0155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3384-0.1906 ( 14400 PWs) bands (ev): -0.9062 -0.9062 -0.3177 -0.3177 -0.2381 -0.2381 0.1481 0.1481 0.3390 0.3390 0.8303 0.8303 0.9609 0.9609 1.0011 1.0011 1.0578 1.0578 1.1259 1.1259 1.1876 1.1876 1.2624 1.2624 1.3464 1.3464 1.5282 1.5282 1.5497 1.5497 1.5805 1.5805 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 0.9999 0.9999 0.9776 0.9776 0.0834 0.0834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4223 0.4781 ( 14432 PWs) bands (ev): -0.5940 -0.5940 -0.4570 -0.4570 -0.2403 -0.2403 0.0855 0.0855 0.3127 0.3127 0.6445 0.6445 0.9411 0.9411 0.9851 0.9851 1.0300 1.0300 1.0455 1.0455 1.1707 1.1707 1.3305 1.3305 1.4679 1.4679 1.5055 1.5056 1.5695 1.5696 1.5701 1.5701 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 0.2267 0.2267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4223 0.7883 ( 14397 PWs) bands (ev): -0.7401 -0.7401 -0.3921 -0.3921 -0.3675 -0.3675 0.0339 0.0339 0.4827 0.4827 0.8913 0.8913 0.9387 0.9387 0.9605 0.9605 1.0831 1.0831 1.1277 1.1277 1.2075 1.2075 1.2370 1.2370 1.2623 1.2623 1.4454 1.4454 1.5737 1.5737 1.6103 1.6104 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 0.9965 0.9965 0.9777 0.9777 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4223-0.1422 ( 14408 PWs) bands (ev): -0.7342 -0.7342 -0.7342 -0.7342 -0.0639 -0.0639 -0.0639 -0.0639 0.8834 0.8834 0.8834 0.8834 0.9405 0.9405 0.9405 0.9405 1.0549 1.0549 1.0549 1.0549 1.1091 1.1091 1.1091 1.1091 1.3396 1.3396 1.3396 1.3396 1.6626 1.6626 1.6626 1.6626 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 0.1305 0.1305 0.1304 0.1304 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.3138 ev ! total energy = -57.46087255 Ry Harris-Foulkes estimate = -57.46087255 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 13.40880642 Ry hartree contribution = 2.00237390 Ry xc contribution = -35.89687605 Ry ewald contribution = -36.97442202 Ry smearing contrib. (-TS) = -0.00075481 Ry convergence has been achieved in 55 iterations Writing output data file Zr.save init_run : 5.69s CPU 5.77s WALL ( 1 calls) electrons : 471.88s CPU 476.96s WALL ( 1 calls) Called by init_run: wfcinit : 5.59s CPU 5.64s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 428.86s CPU 433.35s WALL ( 56 calls) sum_band : 42.22s CPU 42.74s WALL ( 56 calls) v_of_rho : 0.40s CPU 0.40s WALL ( 56 calls) v_h : 0.04s CPU 0.04s WALL ( 56 calls) v_xc : 0.36s CPU 0.36s WALL ( 56 calls) mix_rho : 0.33s CPU 0.35s WALL ( 56 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.36s WALL ( 4068 calls) cegterg : 422.88s CPU 426.64s WALL ( 2016 calls) Called by sum_band: Called by *egterg: h_psi : 280.02s CPU 283.31s WALL ( 10811 calls) g_psi : 0.31s CPU 0.38s WALL ( 8759 calls) cdiaghg : 116.81s CPU 117.05s WALL ( 10739 calls) cegterg:over : 11.54s CPU 11.73s WALL ( 8759 calls) cegterg:upda : 8.52s CPU 8.34s WALL ( 8759 calls) cegterg:last : 3.76s CPU 3.91s WALL ( 2755 calls) cdiaghg:chol : 3.86s CPU 4.03s WALL ( 10739 calls) cdiaghg:inve : 0.78s CPU 0.86s WALL ( 10739 calls) cdiaghg:para : 9.42s CPU 9.54s WALL ( 21478 calls) Called by h_psi: h_psi:vloc : 269.32s CPU 272.36s WALL ( 10811 calls) h_psi:vnl : 10.38s CPU 10.61s WALL ( 10811 calls) add_vuspsi : 3.58s CPU 3.78s WALL ( 10811 calls) General routines calbec : 6.76s CPU 6.79s WALL ( 10811 calls) fft : 0.62s CPU 0.62s WALL ( 954 calls) fftw : 303.01s CPU 306.67s WALL ( 968816 calls) Parallel routines fft_scatter : 223.48s CPU 225.52s WALL ( 969770 calls) PWSCF : 8m 2.28s CPU 8m10.43s WALL This run was terminated on: 10: 9:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=