Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:43 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 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 45 38 11 1217 946 143 Max 46 39 12 1222 961 147 Sum 1651 1393 397 43905 34297 5227 bravais-lattice index = 14 lattice parameter (alat) = 10.0666 a.u. unit-cell volume = 716.6000 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 10.066570 celldm(2)= 1.000000 celldm(3)= 0.811151 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.811151 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.232816 ) 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ni 10.00 58.69340 Ni( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4055754 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4055754 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4055754 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4055754 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4055754 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4055754 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4055754 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4055754 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4055754 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4055754 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4055754 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4055754 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2465633), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4931266), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2465633), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4931266), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2465633), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4931266), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2465633), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4931266), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2465633), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4931266), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 43905 G-vectors FFT dimensions: ( 50, 50, 40) Smooth grid: 34297 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 250, 82) NL pseudopotentials 0.45 Mb ( 125, 236) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1220) G-vector shells 0.00 Mb ( 620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 250, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.59 Mb ( 236, 2, 82) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 67.99417, renormalised to 68.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 28.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 5.8 secs total energy = -622.00904945 Ry Harris-Foulkes estimate = -623.32248564 Ry estimated scf accuracy < 1.55727554 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 5.0 total cpu time spent up to now is 11.5 secs total energy = -618.52566771 Ry Harris-Foulkes estimate = -628.53030288 Ry estimated scf accuracy < 56.55169055 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 4.4 total cpu time spent up to now is 16.7 secs total energy = -623.20332882 Ry Harris-Foulkes estimate = -623.21916282 Ry estimated scf accuracy < 0.08886442 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 1.9 total cpu time spent up to now is 19.3 secs total energy = -623.18066030 Ry Harris-Foulkes estimate = -623.20683130 Ry estimated scf accuracy < 0.05924031 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 3.6 total cpu time spent up to now is 22.9 secs total energy = -623.19317627 Ry Harris-Foulkes estimate = -623.19347410 Ry estimated scf accuracy < 0.00091248 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 5.4 total cpu time spent up to now is 28.5 secs total energy = -623.19366120 Ry Harris-Foulkes estimate = -623.19382252 Ry estimated scf accuracy < 0.00059998 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-07, avg # of iterations = 1.9 total cpu time spent up to now is 31.1 secs total energy = -623.19363008 Ry Harris-Foulkes estimate = -623.19370453 Ry estimated scf accuracy < 0.00013375 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 4.1 total cpu time spent up to now is 35.1 secs total energy = -623.19367690 Ry Harris-Foulkes estimate = -623.19368009 Ry estimated scf accuracy < 0.00001569 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 1.9 total cpu time spent up to now is 37.8 secs total energy = -623.19367637 Ry Harris-Foulkes estimate = -623.19367792 Ry estimated scf accuracy < 0.00000477 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-09, avg # of iterations = 3.5 total cpu time spent up to now is 41.2 secs total energy = -623.19367748 Ry Harris-Foulkes estimate = -623.19367753 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 2.6 total cpu time spent up to now is 44.1 secs total energy = -623.19367750 Ry Harris-Foulkes estimate = -623.19367752 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.2 total cpu time spent up to now is 47.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4315 PWs) bands (ev): 4.0514 4.0514 7.6205 7.6205 7.8987 7.8987 7.9402 7.9402 8.2305 8.2305 8.2706 8.2706 8.5221 8.5221 8.5372 8.5372 8.6012 8.6012 8.9150 8.9150 8.9243 8.9243 10.0179 10.0179 10.0232 10.0232 10.1341 10.1341 10.2297 10.2297 10.2346 10.2346 10.4064 10.4064 10.4477 10.4477 10.4616 10.4616 10.5929 10.5929 10.6007 10.6007 10.6326 10.6326 10.6460 10.6460 10.6613 10.6613 10.6964 10.6964 10.7580 10.7580 10.7946 10.7946 10.9898 10.9898 11.0546 11.0546 11.3895 11.3895 11.6105 11.6105 11.6806 11.6806 11.7032 11.7032 12.5448 12.5448 12.8883 12.8883 12.9979 12.9979 13.0737 13.0737 13.1767 13.1767 14.3425 14.3425 14.4058 14.4058 14.5671 14.5679 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 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 = 0.0000 0.0000 0.2466 ( 4302 PWs) bands (ev): 4.4319 4.4319 7.4855 7.4855 7.6328 7.6328 7.6464 7.6464 8.2153 8.2153 8.2560 8.2560 8.6542 8.6542 8.6941 8.6941 9.0662 9.0662 9.0767 9.0767 9.3622 9.3622 9.4850 9.4850 9.4929 9.4929 9.5797 9.5797 10.1563 10.1563 10.2179 10.2179 10.3365 10.3365 10.3999 10.3999 10.4493 10.4493 10.5544 10.5544 10.5599 10.5599 10.6160 10.6160 10.6561 10.6561 10.6807 10.6807 11.0933 11.0933 11.1425 11.1425 11.1498 11.1498 11.4111 11.4111 11.4768 11.4768 11.4890 11.4890 11.6167 11.6167 11.6941 11.6941 11.7803 11.7803 11.9697 11.9697 12.8926 12.8926 12.9981 12.9981 13.1090 13.1090 13.2130 13.2130 14.1015 14.1015 14.1167 14.1167 14.3726 14.3726 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 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 0.4931 ( 4260 PWs) bands (ev): 5.4750 5.4750 6.7675 6.7675 7.5884 7.5884 7.5967 7.5967 7.9164 7.9164 7.9375 7.9375 8.5935 8.5935 8.7290 8.7290 9.2319 9.2319 9.2477 9.2477 9.3618 9.3618 9.3809 9.3809 9.4086 9.4086 9.5206 9.5206 10.1883 10.1883 10.2430 10.2430 10.3065 10.3065 10.3232 10.3232 10.3734 10.3734 10.4636 10.4636 10.5372 10.5372 10.9277 10.9277 10.9594 10.9594 11.0383 11.0383 11.0680 11.0680 11.0870 11.0870 11.1770 11.1770 11.2064 11.2064 11.6219 11.6219 11.6717 11.6717 11.6879 11.6879 11.7134 11.7134 12.6611 12.6611 12.9559 12.9559 13.0134 13.0134 13.0798 13.0798 13.2565 13.2565 13.3016 13.3016 13.3959 13.3959 13.4512 13.4512 13.8722 13.8722 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 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 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 4290 PWs) bands (ev): 4.3885 4.3885 7.6395 7.6395 7.8214 7.8214 8.0922 8.0922 8.3357 8.3357 8.4480 8.4480 8.6127 8.6127 8.6848 8.6848 8.7258 8.7258 8.9485 8.9485 8.9692 8.9692 9.8126 9.8126 10.0065 10.0065 10.1252 10.1252 10.1416 10.1416 10.2097 10.2097 10.2468 10.2468 10.2730 10.2730 10.4519 10.4519 10.5155 10.5155 10.5315 10.5315 10.5763 10.5763 10.6255 10.6255 10.6366 10.6366 10.6721 10.6721 10.7058 10.7058 10.7698 10.7698 10.9398 10.9398 11.0051 11.0051 11.0358 11.0358 11.5106 11.5106 11.5928 11.5928 11.6555 11.6555 11.9259 11.9259 12.8957 12.8957 12.9671 12.9671 13.1422 13.1422 13.6917 13.6917 13.9777 13.9777 14.3783 14.3783 15.0128 15.0128 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 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 0.2309 0.2466 ( 4271 PWs) bands (ev): 4.7561 4.7561 7.5711 7.5711 7.7205 7.7205 7.8288 7.8288 8.2885 8.2885 8.4496 8.4496 8.7567 8.7567 8.8028 8.8028 9.0428 9.0428 9.1040 9.1040 9.2982 9.2982 9.4927 9.4927 9.5729 9.5729 9.6190 9.6190 10.0587 10.0587 10.1460 10.1460 10.3040 10.3040 10.3441 10.3441 10.4275 10.4275 10.4753 10.4753 10.5381 10.5381 10.6183 10.6183 10.6542 10.6542 10.7048 10.7048 10.8117 10.8117 11.0344 11.0344 11.0745 11.0745 11.1220 11.1220 11.1517 11.1517 11.2718 11.2718 11.4521 11.4521 11.5041 11.5041 11.5528 11.5528 11.6676 11.6676 12.9374 12.9374 13.0087 13.0087 13.2096 13.2096 13.6860 13.6860 13.7136 13.7136 14.0005 14.0005 14.7381 14.7382 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 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 0.2309 0.4931 ( 4284 PWs) bands (ev): 5.7622 5.7622 7.0251 7.0251 7.6649 7.6649 7.7916 7.7916 8.0161 8.0161 8.1292 8.1292 8.6782 8.6782 8.8025 8.8025 9.2618 9.2618 9.2854 9.2854 9.3882 9.3882 9.4898 9.4898 9.5228 9.5228 9.5983 9.5983 10.0141 10.0141 10.0949 10.0949 10.2601 10.2601 10.3300 10.3300 10.4154 10.4154 10.4488 10.4488 10.5417 10.5417 10.7175 10.7175 10.8546 10.8546 10.9063 10.9063 10.9777 10.9777 11.0735 11.0735 11.1497 11.1497 11.1729 11.1729 11.3056 11.3056 11.3492 11.3492 11.5012 11.5012 11.6896 11.6896 11.7064 11.7064 12.2237 12.2237 12.4342 12.4342 12.9102 12.9102 13.1002 13.1002 13.1575 13.1575 13.4426 13.4426 13.9989 13.9989 14.3442 14.3442 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 0.0050 0.0050 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 0.4619-0.0000 ( 4282 PWs) bands (ev): 5.3178 5.3178 6.6414 6.6414 8.1170 8.1170 8.4349 8.4349 8.6509 8.6509 8.7787 8.7787 8.9393 8.9393 8.9681 8.9681 8.9878 8.9878 9.1007 9.1007 9.2159 9.2159 9.4589 9.4589 9.6040 9.6040 9.8479 9.8479 9.9058 9.9058 9.9307 9.9307 9.9471 9.9471 10.1771 10.1771 10.2502 10.2502 10.3398 10.3398 10.4625 10.4625 10.5314 10.5314 10.6271 10.6271 10.6462 10.6462 10.6931 10.6931 10.7744 10.7744 10.8334 10.8334 10.8669 10.8669 10.8927 10.8927 10.9646 10.9646 11.1331 11.1331 11.4700 11.4700 11.5500 11.5500 11.6208 11.6208 12.8973 12.8973 12.9950 12.9950 13.2020 13.2020 13.3669 13.3669 13.7246 13.7246 14.1171 14.1171 14.4051 14.4051 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 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 0.4619 0.2466 ( 4275 PWs) bands (ev): 5.6343 5.6343 6.8717 6.8717 8.1769 8.1769 8.3038 8.3038 8.5431 8.5431 8.8559 8.8559 8.9362 8.9362 8.9929 8.9929 9.1046 9.1046 9.1601 9.1601 9.2265 9.2265 9.5450 9.5450 9.5723 9.5723 9.6916 9.6916 9.8412 9.8412 9.9304 9.9304 10.0040 10.0040 10.2216 10.2216 10.2596 10.2596 10.3020 10.3020 10.3809 10.3809 10.5311 10.5311 10.5889 10.5889 10.6765 10.6765 10.6790 10.6790 10.7319 10.7319 10.7744 10.7744 10.9152 10.9152 11.0646 11.0646 11.1003 11.1003 11.1600 11.1600 11.3208 11.3208 11.3966 11.3966 11.6708 11.6708 12.6520 12.6520 12.9387 12.9387 13.1158 13.1158 13.3039 13.3039 13.4253 13.4253 13.9781 13.9781 14.3809 14.3809 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 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 0.4619 0.4931 ( 4279 PWs) bands (ev): 6.4886 6.4886 7.4296 7.4296 7.6699 7.6699 8.1561 8.1561 8.2748 8.2748 8.5148 8.5148 8.9013 8.9013 8.9958 8.9958 9.3189 9.3189 9.3812 9.3812 9.5060 9.5060 9.5990 9.5990 9.6811 9.6811 9.7235 9.7235 9.8691 9.8691 9.9240 9.9240 9.9710 9.9710 10.1760 10.1760 10.2151 10.2151 10.2517 10.2517 10.3622 10.3622 10.4588 10.4588 10.6136 10.6136 10.6517 10.6517 10.6816 10.6816 10.8060 10.8060 10.9179 10.9179 10.9443 10.9443 11.0273 11.0273 11.1655 11.1655 11.2426 11.2426 11.3597 11.3597 11.3791 11.3791 11.7152 11.7152 12.1770 12.1770 12.6403 12.6403 12.8125 12.8125 12.9131 12.9131 13.4678 13.4678 13.6882 13.6882 14.7239 14.7239 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 0.1333 0.1333 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 = 0.2000 0.3464-0.0000 ( 4265 PWs) bands (ev): 5.0252 5.0252 7.2373 7.2373 7.6883 7.6883 8.3211 8.3211 8.6437 8.6437 8.7279 8.7279 8.7575 8.7575 8.9387 8.9387 8.9718 8.9718 9.0516 9.0516 9.0678 9.0678 9.5655 9.5655 9.8707 9.8707 9.8827 9.8827 9.9356 9.9356 9.9672 9.9672 10.0832 10.0832 10.1828 10.1828 10.3012 10.3012 10.4003 10.4003 10.4686 10.4686 10.5216 10.5216 10.5601 10.5601 10.6795 10.6795 10.7035 10.7035 10.7095 10.7095 10.8349 10.8349 10.8447 10.8447 10.9134 10.9134 10.9611 10.9611 11.3114 11.3114 11.4661 11.4661 11.5755 11.5755 11.6268 11.6268 12.8062 12.8062 13.0379 13.0379 13.2289 13.2289 13.4225 13.4225 13.8269 13.8269 14.2623 14.2623 14.7684 14.7684 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 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 = 0.2000 0.3464 0.2466 ( 4276 PWs) bands (ev): 5.3627 5.3627 7.3700 7.3700 7.7793 7.7793 8.1776 8.1776 8.4832 8.4832 8.7546 8.7546 8.9266 8.9266 8.9637 8.9637 9.0616 9.0616 9.0991 9.0991 9.3670 9.3670 9.4363 9.4363 9.6303 9.6303 9.6983 9.6983 9.8910 9.8910 9.9526 9.9526 9.9926 9.9926 10.2906 10.2906 10.3405 10.3405 10.3728 10.3728 10.4604 10.4604 10.5294 10.5294 10.5898 10.5898 10.6406 10.6406 10.7351 10.7351 10.7648 10.7648 10.8354 10.8354 10.8882 10.8882 11.0792 11.0792 11.1157 11.1157 11.2626 11.2626 11.4058 11.4058 11.4572 11.4572 11.5793 11.5793 12.6433 12.6433 12.9759 12.9759 13.1551 13.1551 13.2392 13.2392 13.7877 13.7877 14.1164 14.1164 14.6795 14.6796 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 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 = 0.2000 0.3464 0.4931 ( 4270 PWs) bands (ev): 6.2817 6.2817 7.4673 7.4673 7.7466 7.7466 7.9826 7.9826 8.2004 8.2004 8.3692 8.3692 8.8527 8.8527 8.9783 8.9783 9.3106 9.3106 9.3526 9.3526 9.4712 9.4712 9.6028 9.6028 9.6332 9.6332 9.6778 9.6778 9.8654 9.8654 9.9533 9.9533 9.9818 9.9818 10.2044 10.2044 10.3682 10.3682 10.3849 10.3849 10.4619 10.4619 10.4947 10.4947 10.5466 10.5466 10.6784 10.6784 10.7785 10.7785 10.8313 10.8313 11.0268 11.0268 11.0561 11.0561 11.1148 11.1148 11.1289 11.1289 11.2230 11.2230 11.4170 11.4170 11.5249 11.5249 11.6602 11.6602 12.1242 12.1242 12.4477 12.4477 13.1840 13.1840 13.2509 13.2509 13.5048 13.5048 13.6383 13.6383 14.8738 14.8738 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 0.8814 0.8814 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 = 0.2000 0.5774-0.0000 ( 4268 PWs) bands (ev): 5.9606 5.9606 6.3776 6.3776 7.4491 7.4491 8.7196 8.7196 8.8385 8.8385 8.8956 8.8956 9.0749 9.0749 9.1106 9.1106 9.1581 9.1581 9.2456 9.2456 9.3502 9.3502 9.3993 9.3993 9.4740 9.4740 9.6229 9.6229 9.6515 9.6515 9.7074 9.7074 9.9479 9.9479 10.1264 10.1264 10.1862 10.1862 10.2523 10.2523 10.3971 10.3971 10.4699 10.4699 10.5434 10.5434 10.6868 10.6868 10.7612 10.7612 10.7944 10.7944 10.8546 10.8546 10.9060 10.9060 10.9729 10.9729 11.0010 11.0010 11.0529 11.0529 11.3946 11.3946 11.5145 11.5145 11.6086 11.6086 12.7697 12.7697 12.8138 12.8138 13.1430 13.1430 13.6189 13.6189 13.7924 13.7924 14.1007 14.1007 14.1689 14.1689 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 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 = 0.2000 0.5774 0.2466 ( 4278 PWs) bands (ev): 6.2066 6.2066 6.6875 6.6875 7.6504 7.6504 8.7383 8.7383 8.7598 8.7598 8.8011 8.8011 9.0729 9.0729 9.1569 9.1569 9.2243 9.2243 9.3083 9.3083 9.3186 9.3186 9.4211 9.4211 9.4332 9.4332 9.5097 9.5097 9.6947 9.6947 9.7400 9.7400 10.0268 10.0268 10.0616 10.0616 10.1879 10.1879 10.2531 10.2531 10.3340 10.3340 10.3764 10.3764 10.5431 10.5431 10.6079 10.6079 10.6954 10.6954 10.7767 10.7767 10.8136 10.8136 10.9526 10.9526 11.0186 11.0186 11.0918 11.0918 11.2026 11.2026 11.2874 11.2874 11.3814 11.3814 11.5242 11.5242 12.5587 12.5587 12.6445 12.6445 13.2088 13.2088 13.3923 13.3923 13.5204 13.5204 14.1046 14.1046 14.4598 14.4598 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 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 = 0.2000 0.5774 0.4931 ( 4288 PWs) bands (ev): 6.8989 6.8989 7.4651 7.4651 7.9084 7.9084 8.0908 8.0908 8.3551 8.3551 8.5307 8.5307 9.0999 9.0999 9.2030 9.2030 9.3963 9.3963 9.4343 9.4343 9.4655 9.4655 9.5373 9.5373 9.6393 9.6393 9.6767 9.6767 9.7252 9.7252 9.7969 9.7969 9.9721 9.9721 10.0101 10.0101 10.0958 10.0958 10.1160 10.1160 10.2036 10.2036 10.3364 10.3364 10.3908 10.3908 10.4655 10.4655 10.6901 10.6901 10.8849 10.8849 10.9112 10.9112 10.9497 10.9497 10.9915 10.9915 11.0950 11.0950 11.1891 11.1891 11.2067 11.2067 11.4403 11.4403 11.6266 11.6266 12.1573 12.1573 12.2556 12.2556 13.0940 13.0940 13.2208 13.2208 13.4612 13.4612 13.7273 13.7273 14.8080 14.8080 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 0.3965 0.3965 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1515 ev ! total energy = -623.19367751 Ry Harris-Foulkes estimate = -623.19367751 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.55114927 Ry hartree contribution = 161.75076078 Ry xc contribution = -263.62671371 Ry ewald contribution = -386.76629427 Ry smearing contrib. (-TS) = -0.00028103 Ry convergence has been achieved in 12 iterations Writing output data file ZrNi3.save init_run : 1.69s CPU 1.76s WALL ( 1 calls) electrons : 43.86s CPU 44.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.51s CPU 1.55s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.35s CPU 37.87s WALL ( 12 calls) sum_band : 5.56s CPU 5.61s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.04s WALL ( 13 calls) newd : 0.90s CPU 0.90s WALL ( 13 calls) mix_rho : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 375 calls) cegterg : 35.88s CPU 36.36s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.25s WALL ( 180 calls) addusdens : 0.21s CPU 0.22s WALL ( 12 calls) Called by *egterg: h_psi : 22.89s CPU 23.26s WALL ( 794 calls) s_psi : 1.91s CPU 1.90s WALL ( 794 calls) g_psi : 0.02s CPU 0.04s WALL ( 599 calls) cdiaghg : 8.91s CPU 9.01s WALL ( 779 calls) cegterg:over : 1.22s CPU 1.25s WALL ( 599 calls) cegterg:upda : 0.93s CPU 0.94s WALL ( 599 calls) cegterg:last : 0.48s CPU 0.49s WALL ( 211 calls) cdiaghg:chol : 0.57s CPU 0.53s WALL ( 779 calls) cdiaghg:inve : 0.34s CPU 0.37s WALL ( 779 calls) cdiaghg:para : 0.62s CPU 0.66s WALL ( 1558 calls) Called by h_psi: h_psi:vloc : 18.66s CPU 18.96s WALL ( 794 calls) h_psi:vnl : 4.17s CPU 4.24s WALL ( 794 calls) add_vuspsi : 2.20s CPU 2.36s WALL ( 794 calls) General routines calbec : 2.60s CPU 2.51s WALL ( 974 calls) fft : 0.10s CPU 0.09s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 20.66s CPU 20.99s WALL ( 203160 calls) interpolate : 0.04s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 6.67s CPU 6.81s WALL ( 203647 calls) PWSCF : 47.57s CPU 49.35s WALL This run was terminated on: 20:55:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=