Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 20 6 1310 1016 155 Max 25 21 8 1318 1032 166 Sum 869 741 221 47269 36863 5813 bravais-lattice index = 14 lattice parameter (alat) = 6.7822 a.u. unit-cell volume = 770.0663 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 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)= 6.782227 celldm(2)= 1.000000 celldm(3)= 2.468376 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 2.468376 ) 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 0.405125 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 1.00) 16 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1350416), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1350416), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1350416), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1350416), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1350416), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1350416), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1350416), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1350416), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1350416), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1350416), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 47269 G-vectors FFT dimensions: ( 36, 36, 81) Smooth grid: 36863 G-vectors FFT dimensions: ( 32, 32, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 264, 58) NL pseudopotentials 0.48 Mb ( 132, 236) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1314) G-vector shells 0.01 Mb ( 669) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 264, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.42 Mb ( 236, 2, 58) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 47.99454, renormalised to 48.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 35.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 6.7 secs total energy = -275.28647554 Ry Harris-Foulkes estimate = -277.59043666 Ry estimated scf accuracy < 2.61829327 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 8.4 total cpu time spent up to now is 12.6 secs total energy = -263.48168423 Ry Harris-Foulkes estimate = -299.88000915 Ry estimated scf accuracy < 343.96384492 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 9.0 total cpu time spent up to now is 18.5 secs total energy = -277.30795030 Ry Harris-Foulkes estimate = -277.44250469 Ry estimated scf accuracy < 0.66139675 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 2.5 total cpu time spent up to now is 20.8 secs total energy = -277.35675333 Ry Harris-Foulkes estimate = -277.38392625 Ry estimated scf accuracy < 0.31509372 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 1.1 total cpu time spent up to now is 22.8 secs total energy = -277.34153946 Ry Harris-Foulkes estimate = -277.36584006 Ry estimated scf accuracy < 0.17589201 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 2.5 total cpu time spent up to now is 25.0 secs total energy = -277.34840429 Ry Harris-Foulkes estimate = -277.35274162 Ry estimated scf accuracy < 0.02864926 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 6.3 total cpu time spent up to now is 28.6 secs total energy = -277.35700814 Ry Harris-Foulkes estimate = -277.35709414 Ry estimated scf accuracy < 0.00256532 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 5.0 total cpu time spent up to now is 31.6 secs total energy = -277.35697364 Ry Harris-Foulkes estimate = -277.35731957 Ry estimated scf accuracy < 0.00300808 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 1.0 total cpu time spent up to now is 33.6 secs total energy = -277.35710600 Ry Harris-Foulkes estimate = -277.35712733 Ry estimated scf accuracy < 0.00011933 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 4.4 total cpu time spent up to now is 36.8 secs total energy = -277.35714427 Ry Harris-Foulkes estimate = -277.35714775 Ry estimated scf accuracy < 0.00001705 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-08, avg # of iterations = 2.2 total cpu time spent up to now is 39.0 secs total energy = -277.35714262 Ry Harris-Foulkes estimate = -277.35714568 Ry estimated scf accuracy < 0.00001072 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.5 total cpu time spent up to now is 41.6 secs total energy = -277.35714438 Ry Harris-Foulkes estimate = -277.35714644 Ry estimated scf accuracy < 0.00001931 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.1 total cpu time spent up to now is 43.6 secs total energy = -277.35714438 Ry Harris-Foulkes estimate = -277.35714494 Ry estimated scf accuracy < 0.00000454 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 2.9 total cpu time spent up to now is 45.9 secs total energy = -277.35714470 Ry Harris-Foulkes estimate = -277.35714474 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-10, avg # of iterations = 4.0 total cpu time spent up to now is 49.2 secs total energy = -277.35714485 Ry Harris-Foulkes estimate = -277.35714487 Ry estimated scf accuracy < 0.00000014 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 1.1 total cpu time spent up to now is 51.2 secs total energy = -277.35714484 Ry Harris-Foulkes estimate = -277.35714485 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 3.5 total cpu time spent up to now is 54.1 secs total energy = -277.35714485 Ry Harris-Foulkes estimate = -277.35714485 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 1.1 total cpu time spent up to now is 56.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4653 PWs) bands (ev): -2.3264 -2.3264 -1.3086 -1.3086 0.0546 0.0546 5.3620 5.3620 5.5175 5.5175 6.0714 6.0714 6.9699 6.9699 6.9788 6.9788 7.7379 7.7379 7.7686 7.7686 7.8349 7.8349 8.1384 8.1384 8.2989 8.2989 8.3291 8.3291 8.7451 8.7451 9.4420 9.4420 9.9465 9.9465 10.3682 10.3682 10.4132 10.4132 10.5437 10.5437 10.7523 10.7523 11.4934 11.4934 12.1887 12.1887 13.3999 13.3999 13.4012 13.4012 13.4761 13.4761 13.6200 13.6200 13.8178 13.8178 13.8718 13.8718 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 0.0149 0.0149 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 0.1350 ( 4574 PWs) bands (ev): -2.2374 -2.2374 -1.5074 -1.5074 0.2009 0.2009 4.8940 4.8940 6.0956 6.0956 6.1876 6.1876 6.9461 6.9461 6.9577 6.9577 7.5102 7.5102 7.8178 7.8178 7.8431 7.8431 8.1380 8.1380 8.2621 8.2621 8.2890 8.2890 8.3645 8.3645 10.0342 10.0342 10.2081 10.2081 10.2985 10.2985 10.3324 10.3324 10.5328 10.5328 10.7592 10.7592 11.4937 11.4937 11.5485 11.5485 13.4135 13.4135 13.6425 13.6425 13.6449 13.6449 13.6675 13.6675 13.9227 13.9227 14.0046 14.0046 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 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 0.1429-0.0000 ( 4603 PWs) bands (ev): -2.1036 -2.1036 -1.1357 -1.1357 0.1715 0.1715 4.7976 4.7976 5.5194 5.5194 5.5900 5.5900 6.7792 6.7792 6.9816 6.9816 7.4134 7.4134 7.9365 7.9365 7.9419 7.9419 8.1238 8.1238 8.2230 8.2230 8.7269 8.7269 9.3043 9.3043 9.3899 9.3899 9.9237 9.9237 10.0902 10.0902 10.2601 10.2601 10.6243 10.6243 11.2913 11.2913 11.5354 11.5354 12.3315 12.3315 12.3754 12.3754 12.4033 12.4033 13.2966 13.2966 13.3435 13.3435 13.5221 13.5221 14.5500 14.5500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1350 ( 4608 PWs) bands (ev): -2.0189 -2.0189 -1.3201 -1.3201 0.2985 0.2985 4.7845 4.7845 5.1275 5.1275 6.1846 6.1846 6.7113 6.7113 6.9736 6.9736 7.4097 7.4097 7.7007 7.7007 7.9599 7.9599 8.0848 8.0848 8.2723 8.2723 8.6803 8.6803 9.0118 9.0118 9.9061 9.9061 10.0668 10.0668 10.1867 10.1867 10.3714 10.3714 10.6581 10.6581 10.8091 10.8091 11.4802 11.4802 11.5269 11.5269 12.4689 12.4689 12.9700 12.9700 13.2630 13.2630 13.5762 13.5762 13.9783 13.9783 14.3998 14.3998 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 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 0.2857-0.0000 ( 4609 PWs) bands (ev): -1.4494 -1.4494 -0.6521 -0.6521 0.3972 0.3972 2.8928 2.8928 5.2491 5.2491 6.0422 6.0422 6.3915 6.3915 7.0050 7.0050 7.1512 7.1512 7.6773 7.6773 8.1692 8.1692 8.4544 8.4544 8.5431 8.5431 8.9779 8.9779 9.3803 9.3803 9.5053 9.5053 9.9068 9.9068 10.0588 10.0588 10.2588 10.2588 10.3108 10.3108 11.1428 11.1428 11.3715 11.3715 11.4683 11.4683 12.0252 12.0252 12.5690 12.5690 12.8573 12.8573 13.5267 13.5267 13.6907 13.6907 13.8378 13.8378 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1350 ( 4610 PWs) bands (ev): -1.3732 -1.3732 -0.8022 -0.8022 0.4738 0.4738 2.8882 2.8882 5.4716 5.4716 6.0132 6.0132 6.1244 6.1244 7.0104 7.0104 7.2744 7.2744 7.6743 7.6743 7.9990 7.9990 8.3344 8.3344 8.7065 8.7065 9.0781 9.0781 9.4896 9.4896 9.5677 9.5677 9.8105 9.8105 9.8676 9.8676 10.2322 10.2322 10.3670 10.3670 10.9376 10.9376 11.3004 11.3004 11.6422 11.6422 12.0957 12.0957 12.6932 12.6932 12.9885 12.9885 13.2918 13.2918 13.7509 13.7509 13.7895 13.7895 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 0.9338 0.9338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 4596 PWs) bands (ev): -0.4301 -0.4301 0.0358 0.0358 0.3511 0.3511 1.1727 1.1727 5.0076 5.0076 5.4118 5.4118 7.0790 7.0790 7.0901 7.0901 7.3039 7.3039 7.3859 7.3859 8.3436 8.3436 8.5365 8.5365 8.8224 8.8224 9.1502 9.1502 9.5097 9.5097 9.5881 9.5881 9.7873 9.7873 9.8082 9.8082 10.0456 10.0456 10.5949 10.5949 10.8446 10.8446 10.9936 10.9936 11.1567 11.1567 11.3135 11.3135 11.4715 11.4715 12.7093 12.7093 13.5628 13.5628 14.0572 14.0572 14.0935 14.0935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1350 ( 4602 PWs) bands (ev): -0.3473 -0.3473 -0.0932 -0.0932 0.3903 0.3903 1.1533 1.1533 5.2032 5.2032 5.4834 5.4834 6.7724 6.7724 7.0911 7.0911 7.3046 7.3046 7.4193 7.4193 8.2300 8.2300 8.5187 8.5187 8.7872 8.7872 9.2435 9.2435 9.4403 9.4403 9.5418 9.5418 9.6646 9.6646 9.7273 9.7273 9.8492 9.8492 10.6189 10.6189 10.7014 10.7014 11.3240 11.3240 11.4396 11.4396 11.5976 11.5976 11.9941 11.9941 12.6774 12.6774 13.6249 13.6249 13.6571 13.6571 13.9833 13.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4611 PWs) bands (ev): -1.8847 -1.8847 -0.9695 -0.9695 0.2714 0.2714 4.3753 4.3753 5.6313 5.6313 5.7770 5.7770 6.6126 6.6126 6.9056 6.9056 6.9437 6.9437 7.0105 7.0105 7.8904 7.8904 8.1470 8.1470 8.2782 8.2782 9.2821 9.2821 9.4322 9.4322 9.7678 9.7678 9.8642 9.8642 10.1495 10.1495 10.4634 10.4634 10.5351 10.5351 11.5428 11.5428 11.5932 11.5932 11.6612 11.6612 11.9342 11.9342 12.5968 12.5968 12.7179 12.7179 12.7970 12.7970 14.3075 14.3075 14.4636 14.4636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1350 ( 4606 PWs) bands (ev): -1.8034 -1.8034 -1.1418 -1.1418 0.3828 0.3828 4.3769 4.3769 5.3031 5.3031 6.2321 6.2321 6.5688 6.5688 6.9340 6.9340 6.9803 6.9803 7.0068 7.0068 7.7861 7.7861 7.9657 7.9657 8.3255 8.3255 9.1547 9.1547 9.6963 9.6963 9.8097 9.8097 10.0583 10.0583 10.1519 10.1519 10.4361 10.4361 10.6351 10.6351 10.9221 10.9221 11.3466 11.3466 11.6070 11.6070 11.7044 11.7044 12.6168 12.6168 13.1960 13.1960 13.3716 13.3716 14.2562 14.2562 14.4850 14.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 4601 PWs) bands (ev): -1.2439 -1.2439 -0.5061 -0.5061 0.4592 0.4592 2.9459 2.9459 5.4793 5.4793 5.8657 5.8657 6.5802 6.5802 6.6998 6.6998 6.9055 6.9055 7.0636 7.0636 7.7004 7.7004 8.2619 8.2619 8.4543 8.4543 9.0744 9.0744 9.3479 9.3479 9.5702 9.5702 9.8238 9.8238 10.0044 10.0044 10.2733 10.2733 10.5170 10.5170 11.1382 11.1382 11.2968 11.2968 11.6388 11.6388 11.7451 11.7451 12.1130 12.1130 13.0012 13.0012 13.1865 13.1865 13.9935 13.9935 14.3925 14.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7987 0.7987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1350 ( 4603 PWs) bands (ev): -1.1682 -1.1682 -0.6510 -0.6510 0.5306 0.5306 2.9412 2.9412 5.6695 5.6695 5.8470 5.8470 6.1520 6.1520 6.9412 6.9412 7.0633 7.0633 7.0983 7.0983 7.6508 7.6508 7.9778 7.9778 8.5625 8.5625 9.0583 9.0583 9.5082 9.5082 9.5790 9.5790 9.8408 9.8408 10.1279 10.1279 10.2545 10.2545 10.4044 10.4044 10.8267 10.8267 11.1514 11.1514 11.4535 11.4535 11.9280 11.9280 12.1572 12.1572 12.9726 12.9726 13.6044 13.6044 14.2548 14.2548 14.4143 14.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1329 0.1329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 4604 PWs) bands (ev): -0.2685 -0.2685 0.1658 0.1658 0.4068 0.4068 1.3309 1.3309 5.1141 5.1141 5.3416 5.3416 7.0168 7.0168 7.1047 7.1047 7.3007 7.3007 7.3683 7.3683 7.8405 7.8405 8.4301 8.4301 8.5660 8.5660 8.7323 8.7323 9.0501 9.0501 9.1201 9.1201 9.5543 9.5543 9.7588 9.7588 9.9327 9.9327 10.1366 10.1366 10.3391 10.3391 10.6158 10.6158 11.6222 11.6222 11.8291 11.8291 12.9972 12.9972 13.5370 13.5370 13.8203 13.8203 13.8687 13.8687 14.1179 14.1179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1350 ( 4591 PWs) bands (ev): -0.1833 -0.1833 0.0283 0.0283 0.4542 0.4542 1.3129 1.3129 5.2678 5.2678 5.4097 5.4097 6.7123 6.7123 7.1310 7.1310 7.2378 7.2378 7.4719 7.4719 7.9040 7.9040 8.1943 8.1943 8.4944 8.4944 8.8645 8.8645 9.1248 9.1248 9.2463 9.2463 9.4333 9.4333 9.6707 9.6707 9.8458 9.8458 9.8808 9.8808 10.6654 10.6654 10.9426 10.9426 11.5729 11.5729 11.9822 11.9822 12.7603 12.7603 13.4963 13.4963 13.5193 13.5193 14.0120 14.0120 14.2987 14.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 4585 PWs) bands (ev): -0.6550 -0.6550 -0.0980 -0.0980 0.5704 0.5704 2.7448 2.7448 5.4473 5.4473 5.6503 5.6503 5.7003 5.7003 6.3083 6.3083 7.0742 7.0742 7.1590 7.1590 7.5954 7.5954 8.4444 8.4444 8.4926 8.4926 8.7940 8.7940 9.1719 9.1719 9.2119 9.2119 9.2721 9.2721 9.3032 9.3032 10.0540 10.0540 10.1612 10.1612 10.7252 10.7252 11.1127 11.1127 11.5859 11.5859 11.7395 11.7395 13.0920 13.0920 13.1207 13.1207 13.6508 13.6508 14.3823 14.3823 15.0246 15.0246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1350 ( 4591 PWs) bands (ev): -0.5740 -0.5740 -0.2391 -0.2391 0.6304 0.6304 2.7450 2.7450 5.1754 5.1754 5.7005 5.7005 5.9706 5.9706 6.4730 6.4730 7.0390 7.0390 7.1574 7.1574 7.5453 7.5453 8.0199 8.0199 8.7281 8.7281 8.9058 8.9058 9.0362 9.0362 9.0568 9.0568 9.5025 9.5025 9.6084 9.6084 10.0275 10.0275 10.1896 10.1896 10.5367 10.5367 10.6576 10.6576 11.6203 11.6203 11.7416 11.7416 12.9371 12.9371 13.4533 13.4533 13.8661 13.8661 14.3576 14.3576 14.8101 14.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 4585 PWs) bands (ev): 0.1128 0.1128 0.5252 0.5252 0.5863 0.5863 1.7218 1.7218 5.1040 5.1040 5.1688 5.1688 5.9180 5.9180 7.0402 7.0402 7.0468 7.0468 7.2887 7.2887 7.4819 7.4819 7.5730 7.5730 8.5713 8.5713 8.6074 8.6074 8.7792 8.7792 8.8374 8.8374 9.1890 9.1890 9.3259 9.3259 10.0097 10.0097 10.1161 10.1161 10.3604 10.3604 10.4417 10.4417 11.7951 11.7951 11.8732 11.8732 13.3829 13.3829 13.4377 13.4377 13.9880 13.9880 14.7257 14.7257 15.1540 15.1540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1350 ( 4583 PWs) bands (ev): 0.1672 0.1672 0.4013 0.4013 0.6555 0.6555 1.7125 1.7125 5.0462 5.0462 5.2005 5.2005 6.0230 6.0230 6.9902 6.9902 7.0495 7.0495 7.1811 7.1811 7.5126 7.5126 7.8049 7.8049 8.2257 8.2257 8.5042 8.5042 8.9119 8.9119 9.0702 9.0702 9.1937 9.1937 9.3715 9.3715 9.9149 9.9149 10.0474 10.0474 10.3527 10.3527 10.4840 10.4840 11.8302 11.8302 11.8985 11.8985 13.0189 13.0189 13.3659 13.3659 13.9921 13.9921 14.5594 14.5594 15.1235 15.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 4588 PWs) bands (ev): 0.4448 0.4448 0.5804 0.5804 1.3142 1.3142 1.8999 1.8999 4.9052 4.9052 4.9696 4.9696 5.0030 5.0030 5.6024 5.6024 7.3245 7.3245 7.3513 7.3513 7.5932 7.5932 7.7654 7.7654 8.5903 8.5903 8.6904 8.6904 8.8197 8.8197 8.8968 8.8968 8.9170 8.9170 8.9330 8.9330 9.9354 9.9354 10.0876 10.0876 10.1610 10.1610 10.2622 10.2622 11.7822 11.7822 11.8189 11.8189 13.6866 13.6866 14.0082 14.0082 14.2923 14.2923 14.8325 14.8325 15.4367 15.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1350 ( 4600 PWs) bands (ev): 0.4570 0.4570 0.5735 0.5735 1.3121 1.3121 1.9009 1.9009 4.7168 4.7168 4.9643 4.9643 5.1760 5.1760 5.5501 5.5501 7.3156 7.3156 7.3516 7.3516 7.7798 7.7798 7.9515 7.9515 8.3635 8.3635 8.5589 8.5589 8.8373 8.8373 8.9153 8.9153 9.0132 9.0132 9.0459 9.0459 9.8841 9.8841 10.0103 10.0103 10.1703 10.1703 10.2591 10.2591 11.7843 11.7843 11.8336 11.8336 13.5530 13.5530 13.8373 13.8373 14.0636 14.0636 14.3843 14.3843 15.3471 15.3471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1317 ev ! total energy = -277.35714484 Ry Harris-Foulkes estimate = -277.35714485 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -146.82078624 Ry hartree contribution = 121.65520596 Ry xc contribution = -114.93206578 Ry ewald contribution = -137.25933095 Ry smearing contrib. (-TS) = -0.00016784 Ry convergence has been achieved in 18 iterations Writing output data file ZrNiP2.save init_run : 1.71s CPU 1.78s WALL ( 1 calls) electrons : 51.49s CPU 52.19s WALL ( 1 calls) Called by init_run: wfcinit : 1.11s CPU 1.14s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 42.66s CPU 43.25s WALL ( 18 calls) sum_band : 7.18s CPU 7.25s WALL ( 18 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 19 calls) v_h : 0.00s CPU 0.00s WALL ( 19 calls) v_xc : 0.06s CPU 0.05s WALL ( 19 calls) newd : 1.59s CPU 1.60s WALL ( 19 calls) mix_rho : 0.03s CPU 0.04s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 740 calls) cegterg : 39.54s CPU 40.12s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.46s CPU 2.34s WALL ( 360 calls) addusdens : 0.66s CPU 0.67s WALL ( 18 calls) Called by *egterg: h_psi : 22.96s CPU 23.43s WALL ( 1631 calls) s_psi : 2.41s CPU 2.60s WALL ( 1631 calls) g_psi : 0.07s CPU 0.06s WALL ( 1251 calls) cdiaghg : 10.86s CPU 10.70s WALL ( 1611 calls) cegterg:over : 1.49s CPU 1.43s WALL ( 1251 calls) cegterg:upda : 1.06s CPU 1.18s WALL ( 1251 calls) cegterg:last : 0.48s CPU 0.52s WALL ( 400 calls) cdiaghg:chol : 0.58s CPU 0.63s WALL ( 1611 calls) cdiaghg:inve : 0.41s CPU 0.40s WALL ( 1611 calls) cdiaghg:para : 0.64s CPU 0.65s WALL ( 3222 calls) Called by h_psi: h_psi:vloc : 16.87s CPU 17.41s WALL ( 1631 calls) h_psi:vnl : 6.00s CPU 5.93s WALL ( 1631 calls) add_vuspsi : 3.32s CPU 3.22s WALL ( 1631 calls) General routines calbec : 3.56s CPU 3.58s WALL ( 1991 calls) fft : 0.08s CPU 0.11s WALL ( 573 calls) ffts : 0.00s CPU 0.02s WALL ( 148 calls) fftw : 18.38s CPU 19.09s WALL ( 281576 calls) interpolate : 0.03s CPU 0.05s WALL ( 148 calls) Parallel routines fft_scatter : 8.78s CPU 9.09s WALL ( 282297 calls) PWSCF : 56.05s CPU 57.81s WALL This run was terminated on: 20:55:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=