Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:44 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 35 29 8 985 735 114 Max 36 30 9 990 754 119 Sum 2561 2121 609 71097 53573 8349 bravais-lattice index = 14 lattice parameter (alat) = 12.0508 a.u. unit-cell volume = 1272.2509 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.050783 celldm(2)= 1.000000 celldm(3)= 0.726988 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 0.726988 ) 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 1.375539 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2292565), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4585131), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.6877696), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2292565), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4585131), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.6877696), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2292565), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4585131), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.6877696), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2292565), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4585131), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.6877696), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2292565), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4585131), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.6877696), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2292565), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4585131), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.6877696), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 71097 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 53573 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 190, 40) NL pseudopotentials 0.22 Mb ( 95, 152) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 987) G-vector shells 0.00 Mb ( 460) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 190, 160) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.19 Mb ( 152, 2, 40) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 31.99945, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 9.9 secs total energy = -104.23889520 Ry Harris-Foulkes estimate = -104.34069245 Ry estimated scf accuracy < 0.34985305 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.1 total cpu time spent up to now is 14.2 secs total energy = -104.26266412 Ry Harris-Foulkes estimate = -104.27652115 Ry estimated scf accuracy < 0.02979810 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-05, avg # of iterations = 7.1 total cpu time spent up to now is 21.3 secs total energy = -104.26969057 Ry Harris-Foulkes estimate = -104.27319651 Ry estimated scf accuracy < 0.00644278 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 5.5 total cpu time spent up to now is 26.8 secs total energy = -104.27102460 Ry Harris-Foulkes estimate = -104.27102493 Ry estimated scf accuracy < 0.00005551 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 7.4 total cpu time spent up to now is 34.6 secs total energy = -104.27107097 Ry Harris-Foulkes estimate = -104.27107295 Ry estimated scf accuracy < 0.00000563 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 38.9 secs total energy = -104.27107209 Ry Harris-Foulkes estimate = -104.27107206 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 4.5 total cpu time spent up to now is 46.0 secs total energy = -104.27107216 Ry Harris-Foulkes estimate = -104.27107216 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 50.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6675 PWs) bands (ev): -11.3224 -11.3224 -10.9418 -10.9418 -8.9305 -8.9305 -8.8076 -8.8076 -4.6250 -4.6250 -4.6249 -4.6249 -4.3146 -4.3146 -4.1710 -4.1710 -4.1425 -4.1425 -3.9740 -3.9740 0.5061 0.5061 0.8299 0.8299 1.3097 1.3097 1.4833 1.4833 1.8097 1.8097 1.8382 1.8382 5.4568 5.4568 5.5287 5.5287 5.9781 5.9781 6.0078 6.0078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2293 ( 6715 PWs) bands (ev): -11.2725 -11.2725 -10.9240 -10.9240 -8.9191 -8.9191 -8.8497 -8.8497 -4.5776 -4.5776 -4.5736 -4.5736 -4.3688 -4.3688 -4.1482 -4.1482 -4.1206 -4.1206 -4.0706 -4.0706 0.2832 0.2832 0.6565 0.6565 1.0705 1.0705 1.1751 1.1751 1.5620 1.5620 1.7266 1.7266 5.5286 5.5286 6.1981 6.1981 6.2986 6.2986 6.3742 6.3742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4585 ( 6675 PWs) bands (ev): -11.1634 -11.1634 -10.8878 -10.8878 -9.0089 -9.0089 -8.8321 -8.8321 -4.4751 -4.4751 -4.4691 -4.4691 -4.4562 -4.4562 -4.2567 -4.2567 -4.1024 -4.1024 -4.0783 -4.0783 -0.0919 -0.0919 0.2477 0.2477 0.6545 0.6545 0.7283 0.7283 1.1400 1.1400 1.4968 1.4968 6.3071 6.3071 6.6381 6.6382 6.7490 6.7491 6.9178 6.9178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6878 ( 6690 PWs) bands (ev): -11.1029 -11.1029 -10.8695 -10.8695 -9.0777 -9.0777 -8.8061 -8.8061 -4.5078 -4.5078 -4.4205 -4.4205 -4.3964 -4.3964 -4.3447 -4.3447 -4.0815 -4.0815 -4.0588 -4.0588 -0.2497 -0.2497 0.0356 0.0356 0.4657 0.4657 0.5232 0.5232 0.9735 0.9735 1.3829 1.3829 6.7476 6.7476 6.8644 6.8644 7.1585 7.1585 7.2508 7.2509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 6682 PWs) bands (ev): -11.2562 -11.2562 -10.9815 -10.9815 -8.9708 -8.9708 -8.8735 -8.8735 -4.5601 -4.5601 -4.4479 -4.4479 -4.2591 -4.2591 -4.2226 -4.2226 -4.1400 -4.1400 -3.9857 -3.9857 0.4259 0.4259 0.6443 0.6443 1.2361 1.2361 1.3828 1.3828 1.6703 1.6703 1.7150 1.7150 5.6457 5.6457 5.8535 5.8535 6.0511 6.0511 6.1043 6.1043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2293 ( 6708 PWs) bands (ev): -11.2122 -11.2122 -10.9617 -10.9617 -8.9519 -8.9519 -8.8971 -8.8971 -4.5144 -4.5144 -4.4704 -4.4704 -4.3191 -4.3191 -4.2033 -4.2033 -4.1780 -4.1780 -4.0440 -4.0440 0.2739 0.2739 0.5614 0.5614 1.0347 1.0347 1.2965 1.2965 1.4594 1.4594 1.5967 1.5967 5.7337 5.7337 5.9745 5.9745 6.2403 6.2404 6.3124 6.3125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4585 ( 6694 PWs) bands (ev): -11.1176 -11.1176 -10.9213 -10.9213 -8.9948 -8.9948 -8.8717 -8.8717 -4.5657 -4.5657 -4.4162 -4.4162 -4.3575 -4.3575 -4.3327 -4.3327 -4.1495 -4.1495 -4.1114 -4.1114 0.0335 0.0335 0.3169 0.3169 0.7348 0.7348 0.9834 0.9834 1.1321 1.1321 1.4758 1.4758 5.7956 5.7956 6.2069 6.2069 6.6164 6.6164 6.8504 6.8504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.6878 ( 6678 PWs) bands (ev): -11.0663 -11.0663 -10.9006 -10.9006 -9.0366 -9.0366 -8.8436 -8.8436 -4.6115 -4.6115 -4.4551 -4.4551 -4.3592 -4.3592 -4.3239 -4.3239 -4.1574 -4.1574 -4.1170 -4.1170 -0.0751 -0.0751 0.1899 0.1899 0.6363 0.6363 0.7867 0.7867 0.9914 0.9914 1.4271 1.4271 5.9888 5.9888 6.2369 6.2369 6.6772 6.6772 7.0713 7.0713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6698 PWs) bands (ev): -11.1058 -11.1058 -11.1058 -11.1058 -8.9736 -8.9736 -8.9736 -8.9736 -4.3994 -4.3994 -4.3994 -4.3994 -4.2218 -4.2218 -4.2218 -4.2218 -4.0647 -4.0647 -4.0647 -4.0647 0.3897 0.3897 0.3897 0.3897 1.2394 1.2394 1.2394 1.2394 1.5721 1.5721 1.5721 1.5721 5.9496 5.9497 5.9497 5.9497 6.2210 6.2211 6.2211 6.2211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2293 ( 6684 PWs) bands (ev): -11.0758 -11.0758 -11.0758 -11.0758 -8.9636 -8.9636 -8.9636 -8.9636 -4.3658 -4.3658 -4.3658 -4.3658 -4.3238 -4.3238 -4.3238 -4.3238 -4.1109 -4.1109 -4.1109 -4.1109 0.3905 0.3905 0.3905 0.3905 1.1950 1.1950 1.1950 1.1950 1.3827 1.3827 1.3827 1.3827 6.0451 6.0451 6.0451 6.0451 6.4277 6.4277 6.4277 6.4277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4585 ( 6710 PWs) bands (ev): -11.0134 -11.0134 -11.0134 -11.0134 -8.9459 -8.9459 -8.9459 -8.9459 -4.5225 -4.5225 -4.5225 -4.5225 -4.2823 -4.2823 -4.2823 -4.2823 -4.2099 -4.2099 -4.2099 -4.2099 0.2840 0.2840 0.2840 0.2840 1.0361 1.0361 1.0361 1.0361 1.2680 1.2680 1.2680 1.2680 5.6905 5.6905 5.6905 5.6905 6.6808 6.6808 6.6808 6.6808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.6878 ( 6688 PWs) bands (ev): -10.9808 -10.9808 -10.9808 -10.9808 -8.9383 -8.9383 -8.9383 -8.9383 -4.6088 -4.6088 -4.6088 -4.6088 -4.2704 -4.2704 -4.2704 -4.2704 -4.2357 -4.2357 -4.2357 -4.2357 0.1996 0.1996 0.1996 0.1996 0.8967 0.8967 0.8967 0.8967 1.3355 1.3355 1.3355 1.3355 5.4791 5.4791 5.4791 5.4791 6.4542 6.4542 6.4542 6.4542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 6716 PWs) bands (ev): -11.2004 -11.2004 -11.0013 -11.0013 -9.0194 -9.0194 -8.9423 -8.9423 -4.4758 -4.4758 -4.3113 -4.3113 -4.2604 -4.2604 -4.2083 -4.2083 -4.1170 -4.1170 -3.9864 -3.9864 0.3295 0.3295 0.4905 0.4905 1.1127 1.1127 1.3132 1.3132 1.5207 1.5207 1.6360 1.6360 5.9278 5.9278 6.0352 6.0352 6.3135 6.3135 6.4729 6.4730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2293 ( 6700 PWs) bands (ev): -11.1623 -11.1623 -10.9816 -10.9816 -8.9909 -8.9909 -8.9469 -8.9469 -4.5221 -4.5221 -4.3729 -4.3729 -4.2933 -4.2933 -4.2063 -4.2063 -4.1752 -4.1752 -4.0099 -4.0099 0.2542 0.2542 0.4420 0.4420 0.9627 0.9627 1.2841 1.2841 1.4714 1.4714 1.6040 1.6040 5.6795 5.6795 6.0599 6.0599 6.1126 6.1126 6.4862 6.4863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4585 ( 6695 PWs) bands (ev): -11.0814 -11.0814 -10.9412 -10.9412 -8.9897 -8.9897 -8.9041 -8.9041 -4.6482 -4.6482 -4.4523 -4.4523 -4.4089 -4.4089 -4.3145 -4.3145 -4.1935 -4.1935 -3.9903 -3.9903 0.1393 0.1393 0.3487 0.3487 0.8310 0.8310 1.1542 1.1542 1.2350 1.2350 1.5205 1.5205 5.8136 5.8136 5.8796 5.8796 5.9721 5.9721 6.5859 6.5859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.6878 ( 6688 PWs) bands (ev): -11.0382 -11.0382 -10.9205 -10.9205 -9.0059 -9.0059 -8.8684 -8.8684 -4.7067 -4.7067 -4.5067 -4.5067 -4.4367 -4.4367 -4.4285 -4.4285 -4.1637 -4.1637 -3.9744 -3.9744 0.1012 0.1012 0.3274 0.3274 0.8417 0.8417 0.9518 0.9518 1.1420 1.1420 1.4629 1.4629 5.9249 5.9249 5.9902 5.9902 6.2920 6.2920 6.4817 6.4817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 6742 PWs) bands (ev): -11.0827 -11.0827 -11.0826 -11.0826 -9.0382 -9.0382 -9.0382 -9.0382 -4.3586 -4.3586 -4.3537 -4.3537 -4.1611 -4.1611 -4.1457 -4.1457 -4.0435 -4.0435 -4.0325 -4.0325 0.2304 0.2304 0.3012 0.3012 1.0590 1.0590 1.1997 1.1997 1.4577 1.4577 1.5095 1.5095 6.3273 6.3273 6.3300 6.3300 6.4473 6.4473 6.5026 6.5027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2293 ( 6714 PWs) bands (ev): -11.0567 -11.0567 -11.0567 -11.0567 -9.0127 -9.0127 -9.0127 -9.0127 -4.4395 -4.4395 -4.4342 -4.4342 -4.2413 -4.2413 -4.2272 -4.2272 -4.0491 -4.0491 -4.0410 -4.0410 0.2834 0.2834 0.3163 0.3163 1.0445 1.0445 1.1204 1.1204 1.4823 1.4823 1.5170 1.5170 5.9722 5.9722 5.9762 5.9762 6.4376 6.4376 6.4557 6.4557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4585 ( 6702 PWs) bands (ev): -11.0031 -11.0031 -11.0030 -11.0030 -8.9607 -8.9607 -8.9607 -8.9607 -4.6108 -4.6108 -4.6073 -4.6073 -4.4165 -4.4165 -4.4058 -4.4058 -4.0249 -4.0249 -4.0201 -4.0201 0.3079 0.3079 0.3605 0.3605 1.0684 1.0684 1.1345 1.1345 1.4511 1.4511 1.4581 1.4581 5.6611 5.6611 5.6708 5.6708 6.1107 6.1107 6.1332 6.1332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.6878 ( 6680 PWs) bands (ev): -10.9754 -10.9754 -10.9753 -10.9753 -8.9343 -8.9343 -8.9343 -8.9343 -4.6911 -4.6911 -4.6888 -4.6888 -4.5115 -4.5115 -4.5022 -4.5022 -4.0069 -4.0069 -4.0028 -4.0028 0.3061 0.3061 0.4043 0.4043 1.0226 1.0226 1.1838 1.1838 1.4138 1.4138 1.4649 1.4649 5.4985 5.4985 5.5089 5.5089 6.0262 6.0262 6.0519 6.0519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 6700 PWs) bands (ev): -11.0584 -11.0584 -11.0584 -11.0584 -9.1025 -9.1025 -9.1025 -9.1025 -4.3292 -4.3292 -4.3292 -4.3292 -4.1173 -4.1173 -4.1173 -4.1173 -3.9573 -3.9573 -3.9573 -3.9573 0.1196 0.1196 0.1196 0.1196 1.0271 1.0271 1.0271 1.0271 1.4237 1.4237 1.4237 1.4237 6.5742 6.5742 6.5742 6.5742 7.0218 7.0218 7.0219 7.0221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2293 ( 6744 PWs) bands (ev): -11.0368 -11.0368 -11.0368 -11.0368 -9.0617 -9.0617 -9.0617 -9.0617 -4.4338 -4.4338 -4.4338 -4.4338 -4.2531 -4.2531 -4.2531 -4.2531 -3.9451 -3.9451 -3.9451 -3.9451 0.2214 0.2214 0.2214 0.2214 1.0802 1.0802 1.0802 1.0802 1.4662 1.4662 1.4662 1.4662 6.1997 6.1997 6.1997 6.1999 6.6912 6.6912 6.6912 6.8647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4585 ( 6712 PWs) bands (ev): -10.9926 -10.9926 -10.9926 -10.9926 -8.9758 -8.9758 -8.9758 -8.9758 -4.6458 -4.6458 -4.6458 -4.6458 -4.5068 -4.5068 -4.5068 -4.5068 -3.9196 -3.9196 -3.9196 -3.9196 0.4101 0.4101 0.4101 0.4101 1.1993 1.1993 1.1993 1.1993 1.5863 1.5863 1.5863 1.5863 5.5590 5.5590 5.5590 5.5590 6.1824 6.1824 6.1825 6.2122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.6878 ( 6736 PWs) bands (ev): -10.9699 -10.9699 -10.9699 -10.9699 -8.9302 -8.9302 -8.9302 -8.9302 -4.7534 -4.7534 -4.7534 -4.7534 -4.6261 -4.6261 -4.6261 -4.6261 -3.9067 -3.9067 -3.9067 -3.9067 0.4990 0.4990 0.4990 0.4990 1.2743 1.2743 1.2743 1.2743 1.6558 1.6558 1.6558 1.6558 5.2790 5.2790 5.2790 5.2790 5.9728 5.9728 5.9729 5.9730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.6212 ev ! total energy = -104.27107217 Ry Harris-Foulkes estimate = -104.27107217 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3.15958466 Ry hartree contribution = 12.09948582 Ry xc contribution = -45.89130377 Ry ewald contribution = -67.31966956 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file PH4I.save init_run : 3.91s CPU 2.14s WALL ( 1 calls) electrons : 86.68s CPU 46.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.93s CPU 1.55s WALL ( 1 calls) potinit : 0.11s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 73.21s CPU 39.19s WALL ( 8 calls) sum_band : 11.38s CPU 6.03s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.04s WALL ( 9 calls) newd : 2.08s CPU 1.06s WALL ( 9 calls) mix_rho : 0.07s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.06s WALL ( 408 calls) cegterg : 71.64s CPU 38.38s WALL ( 192 calls) Called by sum_band: sum_band:bec : 2.74s CPU 1.38s WALL ( 192 calls) addusdens : 0.50s CPU 0.29s WALL ( 8 calls) Called by *egterg: h_psi : 45.19s CPU 24.48s WALL ( 1032 calls) s_psi : 1.78s CPU 0.92s WALL ( 1032 calls) g_psi : 0.05s CPU 0.02s WALL ( 816 calls) cdiaghg : 22.64s CPU 11.99s WALL ( 1008 calls) cegterg:over : 1.89s CPU 0.99s WALL ( 816 calls) cegterg:upda : 1.16s CPU 0.60s WALL ( 816 calls) cegterg:last : 0.35s CPU 0.19s WALL ( 198 calls) cdiaghg:chol : 1.00s CPU 0.52s WALL ( 1008 calls) cdiaghg:inve : 0.29s CPU 0.14s WALL ( 1008 calls) cdiaghg:para : 1.10s CPU 0.66s WALL ( 2016 calls) Called by h_psi: h_psi:vloc : 40.84s CPU 22.23s WALL ( 1032 calls) h_psi:vnl : 4.29s CPU 2.23s WALL ( 1032 calls) add_vuspsi : 2.51s CPU 1.27s WALL ( 1032 calls) General routines calbec : 2.34s CPU 1.25s WALL ( 1224 calls) fft : 0.35s CPU 0.20s WALL ( 263 calls) ffts : 0.06s CPU 0.04s WALL ( 68 calls) fftw : 46.84s CPU 25.44s WALL ( 108596 calls) interpolate : 0.12s CPU 0.07s WALL ( 68 calls) Parallel routines fft_scatter : 30.90s CPU 16.68s WALL ( 108927 calls) PWSCF : 1m34.51s CPU 0m54.50s WALL This run was terminated on: 23:17:38 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=