Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:16:43 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 73 42 11 4238 1864 259 Max 75 43 12 4244 1885 264 Sum 5321 3085 829 305303 135021 18775 bravais-lattice index = 14 lattice parameter (alat) = 14.3525 a.u. unit-cell volume = 3100.5436 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 14.352469 celldm(2)= 1.000000 celldm(3)= 1.048716 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.048716 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.953547 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cu 11.00 63.54600 Cu( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5243581 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5243581 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5243581 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5243581 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5243581 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5243581 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5243581 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5243581 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3178489), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3178489), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3178489), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 305303 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 135021 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 472, 146) NL pseudopotentials 1.63 Mb ( 236, 452) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4239) G-vector shells 0.02 Mb ( 2106) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.21 Mb ( 472, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 2.01 Mb ( 452, 2, 146) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 121.99945, renormalised to 122.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 75.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 9.5 secs total energy = -709.62267253 Ry Harris-Foulkes estimate = -731.21304146 Ry estimated scf accuracy < 24.79184404 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 17.4 secs total energy = -718.19034399 Ry Harris-Foulkes estimate = -775.42489769 Ry estimated scf accuracy < 181.23573209 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 26.5 secs total energy = -731.71313070 Ry Harris-Foulkes estimate = -740.30945616 Ry estimated scf accuracy < 42.21235823 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 31.4 secs total energy = -731.87152743 Ry Harris-Foulkes estimate = -733.81333602 Ry estimated scf accuracy < 30.77333841 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 36.4 secs total energy = -731.46822109 Ry Harris-Foulkes estimate = -732.52527591 Ry estimated scf accuracy < 10.89739776 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-03, avg # of iterations = 1.0 total cpu time spent up to now is 40.4 secs total energy = -731.25094540 Ry Harris-Foulkes estimate = -731.62329030 Ry estimated scf accuracy < 7.12112546 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-03, avg # of iterations = 1.0 total cpu time spent up to now is 44.7 secs total energy = -730.32456161 Ry Harris-Foulkes estimate = -731.45933699 Ry estimated scf accuracy < 10.63452392 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-03, avg # of iterations = 1.0 total cpu time spent up to now is 48.8 secs total energy = -730.22404730 Ry Harris-Foulkes estimate = -730.50629325 Ry estimated scf accuracy < 3.01233465 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 1.8 total cpu time spent up to now is 53.1 secs total energy = -730.28878076 Ry Harris-Foulkes estimate = -730.29615559 Ry estimated scf accuracy < 1.30263659 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 1.5 total cpu time spent up to now is 57.4 secs total energy = -729.72946684 Ry Harris-Foulkes estimate = -730.30762196 Ry estimated scf accuracy < 1.22461637 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 7.2 total cpu time spent up to now is 64.5 secs total energy = -725.51646483 Ry Harris-Foulkes estimate = -731.28725326 Ry estimated scf accuracy < 79.22241265 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 3.3 total cpu time spent up to now is 69.4 secs total energy = -730.27867499 Ry Harris-Foulkes estimate = -730.46595668 Ry estimated scf accuracy < 5.71211100 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 1.0 total cpu time spent up to now is 73.6 secs total energy = -730.28764140 Ry Harris-Foulkes estimate = -730.32561731 Ry estimated scf accuracy < 1.11334757 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 77.6 secs total energy = -730.29069556 Ry Harris-Foulkes estimate = -730.29174163 Ry estimated scf accuracy < 0.94063085 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 81.8 secs total energy = -730.24214779 Ry Harris-Foulkes estimate = -730.29232553 Ry estimated scf accuracy < 1.01773666 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-04, avg # of iterations = 1.8 total cpu time spent up to now is 86.1 secs total energy = -730.22396923 Ry Harris-Foulkes estimate = -730.24809733 Ry estimated scf accuracy < 0.61871375 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 2.2 total cpu time spent up to now is 90.5 secs total energy = -730.21835830 Ry Harris-Foulkes estimate = -730.22822499 Ry estimated scf accuracy < 0.50074039 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 1.8 total cpu time spent up to now is 94.9 secs total energy = -730.26790003 Ry Harris-Foulkes estimate = -730.22004908 Ry estimated scf accuracy < 0.34918716 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 1.8 total cpu time spent up to now is 99.2 secs total energy = -730.30130077 Ry Harris-Foulkes estimate = -730.27977370 Ry estimated scf accuracy < 1.12612328 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 1.0 total cpu time spent up to now is 104.4 secs total energy = -730.07076515 Ry Harris-Foulkes estimate = -730.30452359 Ry estimated scf accuracy < 1.27494585 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 3.0 total cpu time spent up to now is 109.5 secs total energy = -730.12799802 Ry Harris-Foulkes estimate = -730.21951655 Ry estimated scf accuracy < 1.17774675 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 2.0 total cpu time spent up to now is 113.9 secs total energy = -730.18193356 Ry Harris-Foulkes estimate = -730.18757805 Ry estimated scf accuracy < 0.08091232 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-05, avg # of iterations = 3.7 total cpu time spent up to now is 118.8 secs total energy = -730.18426631 Ry Harris-Foulkes estimate = -730.18498214 Ry estimated scf accuracy < 0.00910478 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-06, avg # of iterations = 4.0 total cpu time spent up to now is 125.0 secs total energy = -730.18830120 Ry Harris-Foulkes estimate = -730.18856562 Ry estimated scf accuracy < 0.00657920 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-06, avg # of iterations = 1.0 total cpu time spent up to now is 129.1 secs total energy = -730.18789194 Ry Harris-Foulkes estimate = -730.18843010 Ry estimated scf accuracy < 0.00601253 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 133.2 secs total energy = -730.18797787 Ry Harris-Foulkes estimate = -730.18809547 Ry estimated scf accuracy < 0.00268991 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 1.0 total cpu time spent up to now is 137.3 secs total energy = -730.18800330 Ry Harris-Foulkes estimate = -730.18802205 Ry estimated scf accuracy < 0.00032900 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 4.8 total cpu time spent up to now is 142.7 secs total energy = -730.18846348 Ry Harris-Foulkes estimate = -730.18849814 Ry estimated scf accuracy < 0.00098515 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 146.9 secs total energy = -730.18845664 Ry Harris-Foulkes estimate = -730.18847206 Ry estimated scf accuracy < 0.00062746 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 151.0 secs total energy = -730.18845397 Ry Harris-Foulkes estimate = -730.18846201 Ry estimated scf accuracy < 0.00006511 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-08, avg # of iterations = 1.0 total cpu time spent up to now is 155.1 secs total energy = -730.18845817 Ry Harris-Foulkes estimate = -730.18845830 Ry estimated scf accuracy < 0.00000326 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 5.3 total cpu time spent up to now is 161.4 secs total energy = -730.18845909 Ry Harris-Foulkes estimate = -730.18845917 Ry estimated scf accuracy < 0.00000085 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 1.7 total cpu time spent up to now is 165.8 secs total energy = -730.18845911 Ry Harris-Foulkes estimate = -730.18845912 Ry estimated scf accuracy < 0.00000016 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.7 total cpu time spent up to now is 172.0 secs total energy = -730.18845911 Ry Harris-Foulkes estimate = -730.18845912 Ry estimated scf accuracy < 0.00000021 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 1.0 total cpu time spent up to now is 176.3 secs total energy = -730.18845911 Ry Harris-Foulkes estimate = -730.18845911 Ry estimated scf accuracy < 0.00000003 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-11, avg # of iterations = 4.7 total cpu time spent up to now is 181.4 secs total energy = -730.18845911 Ry Harris-Foulkes estimate = -730.18845911 Ry estimated scf accuracy < 0.00000002 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 1.0 total cpu time spent up to now is 185.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16937 PWs) bands (ev): -16.7628 -16.7628 -16.7369 -16.7369 -16.6252 -16.6252 -16.6222 -16.6222 -14.6995 -14.6995 -14.6773 -14.6773 -14.6067 -14.6067 -14.6067 -14.6067 -14.1772 -14.1772 -14.1772 -14.1772 -14.1626 -14.1626 -14.1545 -14.1545 -12.9020 -12.9020 -12.8500 -12.8500 -12.8421 -12.8421 -12.8117 -12.8117 -4.8213 -4.8213 -4.8110 -4.8110 -4.4364 -4.4364 -4.2514 -4.2514 -4.1520 -4.1520 -4.1455 -4.1455 -3.7347 -3.7347 -3.6438 -3.6438 -3.6184 -3.6184 -3.5892 -3.5892 -3.5167 -3.5167 -3.4755 -3.4755 -3.2607 -3.2607 -3.1674 -3.1674 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9969 0.9969 0.9963 0.9963 0.9929 0.9929 0.0369 0.0369 0.0242 0.0242 0.0196 0.0196 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3178 ( 16849 PWs) bands (ev): -16.7428 -16.7428 -16.7274 -16.7274 -16.6415 -16.6415 -16.6375 -16.6375 -14.6932 -14.6932 -14.6821 -14.6821 -14.6044 -14.6044 -14.6043 -14.6043 -14.1801 -14.1801 -14.1801 -14.1801 -14.1610 -14.1610 -14.1570 -14.1570 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numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.9973 0.9973 0.6493 0.6493 0.5311 0.5311 0.0971 0.0971 0.0486 0.0486 0.0165 0.0165 0.0101 0.0101 0.0075 0.0075 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 16881 PWs) bands (ev): -16.7560 -16.7560 -16.7431 -16.7431 -16.6244 -16.6244 -16.6229 -16.6229 -14.6822 -14.6822 -14.6673 -14.6673 -14.6157 -14.6157 -14.6119 -14.6119 -14.1808 -14.1808 -14.1766 -14.1766 -14.1725 -14.1725 -14.1640 -14.1640 -12.8769 -12.8769 -12.8484 -12.8484 -12.8444 -12.8444 -12.8320 -12.8320 -4.7881 -4.7881 -4.7824 -4.7824 -4.4249 -4.4249 -4.3224 -4.3224 -4.1351 -4.1351 -4.1320 -4.1320 -3.6835 -3.6835 -3.6441 -3.6441 -3.5175 -3.5175 -3.4946 -3.4946 -3.4830 -3.4830 -3.4623 -3.4623 -3.2614 -3.2614 -3.1752 -3.1752 -3.0277 -3.0277 -2.9760 -2.9760 -2.8257 -2.8257 -2.7752 -2.7752 -2.6828 -2.6828 -2.6667 -2.6667 -2.6118 -2.6118 -2.4867 -2.4867 -2.4484 -2.4484 -2.4281 -2.4281 -2.3655 -2.3655 -2.2874 -2.2874 -2.1332 -2.1332 -2.0830 -2.0830 -1.8725 -1.8725 -1.8525 -1.8525 -1.7867 -1.7867 -1.7719 -1.7719 -1.7160 -1.7160 -1.6863 -1.6863 -1.5809 -1.5809 -1.5280 -1.5280 -1.5157 -1.5157 -1.3933 -1.3933 -1.3120 -1.3120 -1.2660 -1.2660 -1.2249 -1.2249 -1.2193 -1.2193 -1.1628 -1.1628 -1.1538 -1.1538 -1.1016 -1.1016 -1.0645 -1.0645 -1.0540 -1.0540 -1.0518 -1.0518 -1.0060 -1.0060 -1.0013 -1.0013 -0.9045 -0.9045 -0.8794 -0.8794 -0.8585 -0.8585 -0.8464 -0.8464 -0.8304 -0.8304 -0.8236 -0.8236 -0.5202 -0.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9941 0.9941 0.9885 0.9885 0.6491 0.6491 0.1083 0.1083 0.0533 0.0533 0.0457 0.0457 0.0016 0.0016 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3178 ( 16871 PWs) bands (ev): -16.7385 -16.7385 -16.7307 -16.7307 -16.6407 -16.6407 -16.6386 -16.6386 -14.6772 -14.6772 -14.6697 -14.6697 -14.6128 -14.6128 -14.6109 -14.6109 -14.1821 -14.1821 -14.1803 -14.1803 -14.1714 -14.1714 -14.1675 -14.1675 -12.8687 -12.8687 -12.8524 -12.8524 -12.8437 -12.8437 -12.8356 -12.8356 -4.7826 -4.7826 -4.7798 -4.7798 -4.3429 -4.3429 -4.2885 -4.2885 -4.1110 -4.1110 -4.1005 -4.1005 -3.6690 -3.6690 -3.6496 -3.6496 -3.5348 -3.5348 -3.5114 -3.5114 -3.4715 -3.4715 -3.4555 -3.4555 -3.2779 -3.2779 -3.2051 -3.2051 -3.1233 -3.1233 -3.0414 -3.0414 -2.8765 -2.8765 -2.8356 -2.8356 -2.6117 -2.6117 -2.5836 -2.5836 -2.5364 -2.5364 -2.4993 -2.4993 -2.3545 -2.3545 -2.3355 -2.3355 -2.2905 -2.2905 -2.2719 -2.2719 -2.1872 -2.1872 -2.1309 -2.1309 -2.0153 -2.0153 -1.9669 -1.9669 -1.8870 -1.8870 -1.8474 -1.8474 -1.7921 -1.7921 -1.7698 -1.7698 -1.6094 -1.6094 -1.5968 -1.5968 -1.3908 -1.3908 -1.2944 -1.2944 -1.2764 -1.2764 -1.2585 -1.2585 -1.2498 -1.2498 -1.2292 -1.2292 -1.2057 -1.2057 -1.1657 -1.1657 -1.1296 -1.1296 -1.0809 -1.0809 -1.0285 -1.0285 -1.0149 -1.0149 -0.9900 -0.9900 -0.9583 -0.9583 -0.9429 -0.9429 -0.8839 -0.8839 -0.8589 -0.8589 -0.8318 -0.8318 -0.7857 -0.7857 -0.7645 -0.7645 -0.4658 -0.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9952 0.9952 0.9357 0.9357 0.2886 0.2886 0.0086 0.0086 0.0032 0.0032 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 16864 PWs) bands (ev): -16.7525 -16.7525 -16.7460 -16.7460 -16.6240 -16.6240 -16.6232 -16.6232 -14.6668 -14.6668 -14.6567 -14.6567 -14.6204 -14.6204 -14.6177 -14.6177 -14.1919 -14.1919 -14.1872 -14.1872 -14.1728 -14.1728 -14.1663 -14.1663 -12.8635 -12.8635 -12.8477 -12.8477 -12.8457 -12.8457 -12.8411 -12.8411 -4.7728 -4.7728 -4.7627 -4.7627 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9963 0.9963 0.9866 0.9866 0.6440 0.6440 0.4430 0.4430 0.0756 0.0756 0.0148 0.0148 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3178 ( 16835 PWs) bands (ev): -16.7362 -16.7362 -16.7324 -16.7324 -16.6401 -16.6401 -16.6391 -16.6391 -14.6631 -14.6631 -14.6581 -14.6581 -14.6168 -14.6168 -14.6158 -14.6158 -14.1968 -14.1968 -14.1909 -14.1909 -14.1728 -14.1728 -14.1667 -14.1667 -12.8593 -12.8593 -12.8492 -12.8492 -12.8468 -12.8468 -12.8409 -12.8409 -4.7654 -4.7654 -4.7619 -4.7619 -4.3243 -4.3243 -4.2940 -4.2940 -4.1016 -4.1016 -4.0941 -4.0941 -3.6436 -3.6436 -3.6345 -3.6345 -3.5167 -3.5167 -3.4909 -3.4909 -3.4590 -3.4590 -3.3978 -3.3978 -3.2600 -3.2600 -3.2017 -3.2017 -3.0437 -3.0437 -2.9594 -2.9594 -2.8319 -2.8319 -2.7926 -2.7926 -2.5830 -2.5830 -2.5660 -2.5660 -2.4873 -2.4873 -2.4623 -2.4623 -2.4475 -2.4475 -2.3989 -2.3989 -2.3447 -2.3447 -2.3316 -2.3316 -2.2267 -2.2267 -2.1487 -2.1487 -2.1203 -2.1203 -2.0897 -2.0897 -2.0194 -2.0194 -1.9691 -1.9691 -1.9481 -1.9481 -1.9125 -1.9125 -1.6252 -1.6252 -1.4256 -1.4256 -1.3609 -1.3609 -1.2955 -1.2955 -1.2490 -1.2490 -1.2447 -1.2447 -1.2136 -1.2136 -1.1748 -1.1748 -1.1359 -1.1359 -1.1219 -1.1219 -1.0917 -1.0917 -1.0811 -1.0811 -1.0684 -1.0684 -1.0496 -1.0496 -0.9798 -0.9798 -0.9770 -0.9770 -0.9111 -0.9111 -0.8774 -0.8774 -0.8624 -0.8624 -0.8485 -0.8485 -0.8372 -0.8372 -0.8213 -0.8213 -0.4363 -0.4363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9975 0.9975 0.9585 0.9585 0.8921 0.8921 0.4724 0.4724 0.2907 0.2907 0.1394 0.1394 0.0390 0.0390 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.0932 ev ! total energy = -730.18845911 Ry Harris-Foulkes estimate = -730.18845911 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -338.59096619 Ry hartree contribution = 229.04116675 Ry xc contribution = -222.29214028 Ry ewald contribution = -398.34319913 Ry smearing contrib. (-TS) = -0.00332026 Ry convergence has been achieved in 37 iterations Writing output data file CuN2xCl2Ox2.save init_run : 2.25s CPU 2.38s WALL ( 1 calls) electrons : 173.08s CPU 180.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.53s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 137.64s CPU 138.95s WALL ( 37 calls) sum_band : 26.85s CPU 29.66s WALL ( 37 calls) v_of_rho : 0.58s CPU 0.57s WALL ( 38 calls) v_h : 0.06s CPU 0.05s WALL ( 38 calls) v_xc : 0.52s CPU 0.52s WALL ( 38 calls) newd : 7.35s CPU 10.23s WALL ( 38 calls) mix_rho : 0.48s CPU 0.49s WALL ( 37 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.44s WALL ( 450 calls) cegterg : 129.39s CPU 130.62s WALL ( 222 calls) Called by sum_band: sum_band:bec : 3.02s CPU 2.99s WALL ( 222 calls) addusdens : 3.86s CPU 6.46s WALL ( 37 calls) Called by *egterg: h_psi : 81.72s CPU 82.81s WALL ( 724 calls) s_psi : 10.28s CPU 10.27s WALL ( 724 calls) g_psi : 0.11s CPU 0.12s WALL ( 496 calls) cdiaghg : 23.59s CPU 23.69s WALL ( 718 calls) cegterg:over : 5.22s CPU 5.27s WALL ( 496 calls) cegterg:upda : 3.51s CPU 3.57s WALL ( 496 calls) cegterg:last : 1.87s CPU 1.86s WALL ( 222 calls) cdiaghg:chol : 1.04s CPU 1.05s WALL ( 718 calls) cdiaghg:inve : 0.75s CPU 0.82s WALL ( 718 calls) cdiaghg:para : 1.72s CPU 1.70s WALL ( 1436 calls) Called by h_psi: h_psi:vloc : 62.99s CPU 64.06s WALL ( 724 calls) h_psi:vnl : 18.43s CPU 18.51s WALL ( 724 calls) add_vuspsi : 9.17s CPU 9.22s WALL ( 724 calls) General routines calbec : 13.22s CPU 13.24s WALL ( 946 calls) fft : 1.35s CPU 1.39s WALL ( 1162 calls) ffts : 0.18s CPU 0.14s WALL ( 300 calls) fftw : 72.83s CPU 73.90s WALL ( 349992 calls) interpolate : 0.52s CPU 0.51s WALL ( 300 calls) Parallel routines fft_scatter : 47.90s CPU 48.67s WALL ( 351454 calls) PWSCF : 3m 0.49s CPU 3m 9.02s WALL This run was terminated on: 9:19:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=