Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:38 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 70 57 16 1928 1428 220 Max 71 58 17 1929 1444 225 Sum 2537 2077 593 69425 51593 7997 bravais-lattice index = 14 lattice parameter (alat) = 11.4177 a.u. unit-cell volume = 1078.5337 (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 = 50.0000 Ry charge density cutoff = 244.0000 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)= 11.417724 celldm(2)= 1.000000 celldm(3)= 0.724595 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 0.724595 ) 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 1.380082 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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) Br 7.00 79.90400 Br( 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 0.2300137), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4600274), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.6900411), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2300137), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4600274), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.6900411), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2300137), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4600274), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.6900411), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2300137), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4600274), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.6900411), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2300137), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4600274), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.6900411), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2300137), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4600274), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.6900411), 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: 69425 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 51593 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 366, 40) NL pseudopotentials 0.31 Mb ( 183, 112) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1928) G-vector shells 0.01 Mb ( 900) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 366, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 31.99956, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 36.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 6.0 secs total energy = -97.17839025 Ry Harris-Foulkes estimate = -97.30373888 Ry estimated scf accuracy < 0.38296598 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 2.4 total cpu time spent up to now is 8.7 secs total energy = -97.20422921 Ry Harris-Foulkes estimate = -97.23446769 Ry estimated scf accuracy < 0.05284290 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 4.3 total cpu time spent up to now is 12.0 secs total energy = -97.21880065 Ry Harris-Foulkes estimate = -97.22527564 Ry estimated scf accuracy < 0.01280956 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 4.3 total cpu time spent up to now is 15.0 secs total energy = -97.22124199 Ry Harris-Foulkes estimate = -97.22124044 Ry estimated scf accuracy < 0.00007535 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.35E-07, avg # of iterations = 8.0 total cpu time spent up to now is 20.0 secs total energy = -97.22129460 Ry Harris-Foulkes estimate = -97.22130530 Ry estimated scf accuracy < 0.00001780 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-08, avg # of iterations = 2.2 total cpu time spent up to now is 22.9 secs total energy = -97.22129976 Ry Harris-Foulkes estimate = -97.22130073 Ry estimated scf accuracy < 0.00000164 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 25.9 secs total energy = -97.22130027 Ry Harris-Foulkes estimate = -97.22130027 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 2.8 total cpu time spent up to now is 28.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -11.9193 -11.9193 -11.2133 -11.2133 -10.7269 -10.7269 -10.3446 -10.3446 -4.6050 -4.6050 -4.5988 -4.5988 -4.1587 -4.1587 -3.9519 -3.9519 -3.9247 -3.9247 -3.6346 -3.6346 0.5418 0.5418 0.7697 0.7697 0.9541 0.9541 1.0149 1.0149 1.2273 1.2273 1.2734 1.2734 5.4832 5.4832 5.5790 5.5790 6.3935 6.3935 6.4142 6.4142 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 0.2300 ( 6455 PWs) bands (ev): -11.8278 -11.8278 -11.1987 -11.1987 -10.6969 -10.6969 -10.4275 -10.4275 -4.5355 -4.5355 -4.5267 -4.5267 -4.2822 -4.2822 -3.9173 -3.9173 -3.8909 -3.8909 -3.7807 -3.7807 0.2746 0.2746 0.5836 0.5836 0.7270 0.7270 0.7373 0.7373 1.0716 1.0716 1.1736 1.1736 5.4732 5.4732 6.3714 6.3714 6.5907 6.5907 6.6323 6.6323 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 0.4600 ( 6410 PWs) bands (ev): -11.5829 -11.5829 -11.1861 -11.1861 -10.6408 -10.6408 -10.6351 -10.6351 -4.5040 -4.5040 -4.3797 -4.3797 -4.3630 -4.3630 -4.0596 -4.0596 -3.8500 -3.8500 -3.8262 -3.8262 -0.1244 -0.1244 0.1280 0.1280 0.2632 0.2632 0.3613 0.3613 0.7258 0.7258 0.9294 0.9294 6.2841 6.2841 6.9865 6.9866 7.0822 7.0823 7.2161 7.3801 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 0.0000-0.6900 ( 6434 PWs) bands (ev): -11.3002 -11.3002 -11.2975 -11.2975 -10.7910 -10.7910 -10.6032 -10.6032 -4.6034 -4.6034 -4.2915 -4.2915 -4.2678 -4.2678 -4.1921 -4.1921 -3.8207 -3.8207 -3.7978 -3.7978 -0.2915 -0.2915 -0.0537 -0.0537 0.0443 0.0443 0.1272 0.1272 0.5724 0.5724 0.8012 0.8012 6.9374 6.9375 7.2797 7.2797 7.3899 7.3901 7.4437 7.4439 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 ( 6450 PWs) bands (ev): -11.8094 -11.8094 -11.2718 -11.2718 -10.7517 -10.7517 -10.4387 -10.4387 -4.5127 -4.5127 -4.4051 -4.4051 -4.0660 -4.0660 -4.0355 -4.0355 -3.9510 -3.9510 -3.6617 -3.6617 0.4201 0.4201 0.5564 0.5564 0.8805 0.8805 0.9525 0.9525 1.1143 1.1143 1.1810 1.1810 5.7722 5.7722 5.9805 5.9805 6.4467 6.4467 6.4969 6.4969 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 0.2300 ( 6431 PWs) bands (ev): -11.7257 -11.7257 -11.2476 -11.2476 -10.7276 -10.7276 -10.5001 -10.5001 -4.4474 -4.4474 -4.4290 -4.4290 -4.1673 -4.1673 -4.0077 -4.0077 -3.9892 -3.9892 -3.7733 -3.7733 0.2270 0.2270 0.5103 0.5103 0.6725 0.6725 0.8755 0.8755 0.9719 0.9719 1.0864 1.0864 5.8473 5.8473 6.1336 6.1336 6.5745 6.5745 6.6457 6.6458 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 0.4600 ( 6432 PWs) bands (ev): -11.5066 -11.5066 -11.2093 -11.2093 -10.6793 -10.6793 -10.6644 -10.6644 -4.5873 -4.5873 -4.2986 -4.2986 -4.2344 -4.2344 -4.1950 -4.1950 -3.9220 -3.9220 -3.8858 -3.8858 -0.0015 -0.0015 0.2495 0.2495 0.3258 0.3258 0.5856 0.5856 0.7038 0.7038 1.0014 1.0014 6.0439 6.0439 6.3440 6.3440 6.8454 6.8454 7.0512 7.0512 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 0.2500-0.6900 ( 6436 PWs) bands (ev): -11.2746 -11.2746 -11.2715 -11.2715 -10.7904 -10.7904 -10.6523 -10.6523 -4.6816 -4.6816 -4.3623 -4.3623 -4.2141 -4.2141 -4.1879 -4.1879 -3.9305 -3.9305 -3.8765 -3.8765 -0.1302 -0.1302 0.1367 0.1367 0.2297 0.2297 0.4001 0.4001 0.5655 0.5655 0.9379 0.9379 6.2455 6.2455 6.4605 6.4605 6.8523 6.8523 7.3082 7.3082 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 ( 6434 PWs) bands (ev): -11.5311 -11.5311 -11.5311 -11.5311 -10.6376 -10.6376 -10.6376 -10.6376 -4.2871 -4.2871 -4.2871 -4.2871 -4.1030 -4.1030 -4.1030 -4.1030 -3.7994 -3.7994 -3.7994 -3.7994 0.3062 0.3062 0.3062 0.3062 0.8477 0.8477 0.8477 0.8477 1.0713 1.0713 1.0713 1.0713 6.1882 6.1882 6.1882 6.1882 6.6380 6.6380 6.6380 6.6380 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 0.2300 ( 6434 PWs) bands (ev): -11.4719 -11.4719 -11.4719 -11.4719 -10.6532 -10.6532 -10.6532 -10.6532 -4.2405 -4.2405 -4.2405 -4.2405 -4.2163 -4.2163 -4.2163 -4.2163 -3.8919 -3.8919 -3.8919 -3.8919 0.3651 0.3651 0.3651 0.3651 0.7744 0.7744 0.7744 0.7744 0.9059 0.9059 0.9059 0.9059 6.2741 6.2741 6.2741 6.2741 6.7953 6.7953 6.7953 6.7954 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 0.4600 ( 6438 PWs) bands (ev): -11.3329 -11.3329 -11.3329 -11.3329 -10.7042 -10.7042 -10.7042 -10.7042 -4.4913 -4.4913 -4.4913 -4.4913 -4.1119 -4.1119 -4.1119 -4.1119 -4.0289 -4.0289 -4.0289 -4.0289 0.2484 0.2484 0.2484 0.2484 0.6065 0.6065 0.6065 0.6065 0.8680 0.8680 0.8680 0.8680 5.9009 5.9009 5.9009 5.9009 6.9624 6.9624 6.9624 6.9624 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 = 0.0000-0.5000-0.6900 ( 6468 PWs) bands (ev): -11.2451 -11.2451 -11.2451 -11.2451 -10.7476 -10.7476 -10.7476 -10.7476 -4.6206 -4.6206 -4.6206 -4.6206 -4.0949 -4.0949 -4.0949 -4.0949 -4.0435 -4.0435 -4.0435 -4.0435 0.1219 0.1219 0.1219 0.1219 0.4998 0.4998 0.4998 0.4998 0.9562 0.9562 0.9562 0.9562 5.6691 5.6691 5.6691 5.6691 6.7831 6.7831 6.7831 6.7831 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 ( 6446 PWs) bands (ev): -11.7042 -11.7042 -11.2665 -11.2665 -10.8252 -10.8252 -10.5430 -10.5430 -4.4945 -4.4945 -4.1738 -4.1738 -4.1538 -4.1538 -3.9967 -3.9967 -3.8698 -3.8698 -3.6634 -3.6634 0.3100 0.3100 0.4486 0.4486 0.7351 0.7351 0.8710 0.8710 0.9889 0.9889 1.0608 1.0608 6.1841 6.1841 6.2036 6.2036 6.7072 6.7072 6.7786 6.7786 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 0.2300 ( 6434 PWs) bands (ev): -11.6291 -11.6291 -11.2457 -11.2457 -10.7920 -10.7920 -10.5832 -10.5832 -4.5356 -4.5356 -4.2625 -4.2625 -4.1261 -4.1261 -4.0731 -4.0731 -3.9476 -3.9476 -3.7095 -3.7095 0.2099 0.2099 0.3723 0.3723 0.5715 0.5715 0.8670 0.8670 1.0268 1.0268 1.0724 1.0724 5.8860 5.8860 6.2582 6.2582 6.4964 6.4964 6.7805 6.7805 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 0.4600 ( 6440 PWs) bands (ev): -11.4378 -11.4378 -11.2110 -11.2110 -10.7232 -10.7232 -10.6979 -10.6979 -4.6809 -4.6809 -4.3612 -4.3612 -4.2894 -4.2894 -4.2286 -4.2286 -3.9755 -3.9755 -3.6827 -3.6827 0.0900 0.0900 0.2766 0.2766 0.4528 0.4528 0.7506 0.7506 0.8442 0.8442 1.0330 1.0330 5.9545 5.9545 6.0519 6.0519 6.2624 6.2624 6.9864 6.9865 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 0.2500-0.6900 ( 6430 PWs) bands (ev): -11.2540 -11.2540 -11.2482 -11.2482 -10.7892 -10.7892 -10.6875 -10.6875 -4.7690 -4.7690 -4.4321 -4.4321 -4.3599 -4.3599 -4.3359 -4.3359 -3.9288 -3.9288 -3.6582 -3.6582 0.0857 0.0857 0.2867 0.2867 0.4568 0.4568 0.5282 0.5282 0.7902 0.7902 0.9290 0.9290 6.0683 6.0683 6.2375 6.2375 6.2937 6.2937 6.7822 6.7822 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 ( 6440 PWs) bands (ev): -11.4460 -11.4460 -11.4460 -11.4460 -10.7562 -10.7562 -10.7562 -10.7562 -4.3537 -4.3537 -4.3491 -4.3491 -3.9286 -3.9286 -3.9109 -3.9109 -3.7644 -3.7644 -3.7510 -3.7510 0.1887 0.1887 0.2497 0.2497 0.6782 0.6782 0.7699 0.7699 0.9182 0.9182 0.9399 0.9399 6.6281 6.6281 6.6324 6.6324 6.7494 6.7494 6.7685 6.7685 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 0.2300 ( 6436 PWs) bands (ev): -11.3976 -11.3976 -11.3976 -11.3976 -10.7514 -10.7514 -10.7514 -10.7514 -4.4310 -4.4310 -4.4254 -4.4254 -4.0592 -4.0592 -4.0442 -4.0442 -3.7735 -3.7735 -3.7644 -3.7644 0.2591 0.2591 0.2833 0.2833 0.6352 0.6352 0.6661 0.6661 1.0060 1.0060 1.0080 1.0080 6.1976 6.1976 6.1994 6.1994 6.8318 6.8318 6.8440 6.8440 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 0.4600 ( 6442 PWs) bands (ev): -11.2898 -11.2898 -11.2898 -11.2898 -10.7505 -10.7505 -10.7504 -10.7504 -4.6128 -4.6128 -4.6068 -4.6068 -4.3274 -4.3274 -4.3150 -4.3150 -3.7311 -3.7311 -3.7260 -3.7260 0.2663 0.2663 0.3233 0.3233 0.7028 0.7028 0.7831 0.7831 0.9690 0.9690 0.9894 0.9894 5.7587 5.7587 5.7658 5.7658 6.4486 6.4486 6.4650 6.4650 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 = 0.2500-0.5000-0.6900 ( 6436 PWs) bands (ev): -11.2278 -11.2278 -11.2278 -11.2278 -10.7569 -10.7569 -10.7568 -10.7568 -4.7137 -4.7137 -4.7086 -4.7086 -4.4481 -4.4481 -4.4371 -4.4371 -3.7019 -3.7019 -3.6977 -3.6977 0.2846 0.2846 0.3924 0.3924 0.6552 0.6552 0.8111 0.8111 0.9606 0.9606 1.0026 1.0026 5.5693 5.5693 5.5784 5.5784 6.2873 6.2873 6.3057 6.3057 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 ( 6500 PWs) bands (ev): -11.3180 -11.3180 -11.3180 -11.3180 -10.9171 -10.9171 -10.9171 -10.9171 -4.3729 -4.3729 -4.3729 -4.3729 -3.8522 -3.8522 -3.8522 -3.8522 -3.6327 -3.6327 -3.6327 -3.6327 0.0803 0.0803 0.0803 0.0803 0.6152 0.6152 0.6152 0.6152 0.8326 0.8326 0.8326 0.8326 6.7987 6.7987 6.7987 6.7987 7.4997 7.4997 7.4997 7.4998 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 0.2300 ( 6468 PWs) bands (ev): -11.2916 -11.2916 -11.2916 -11.2916 -10.8811 -10.8811 -10.8811 -10.8811 -4.4788 -4.4788 -4.4788 -4.4788 -4.0557 -4.0557 -4.0557 -4.0557 -3.6136 -3.6136 -3.6136 -3.6136 0.1950 0.1950 0.1950 0.1950 0.6901 0.6901 0.6901 0.6901 0.9034 0.9034 0.9034 0.9034 6.3303 6.3303 6.3303 6.3303 7.2092 7.2093 7.2096 7.2100 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 0.4600 ( 6444 PWs) bands (ev): -11.2373 -11.2373 -11.2373 -11.2373 -10.8062 -10.8062 -10.8062 -10.8062 -4.6871 -4.6871 -4.6871 -4.6871 -4.4284 -4.4284 -4.4284 -4.4284 -3.5741 -3.5741 -3.5741 -3.5741 0.4182 0.4182 0.4182 0.4182 0.8537 0.8537 0.8537 0.8537 1.0416 1.0416 1.0416 1.0416 5.5496 5.5496 5.5496 5.5496 6.6081 6.6081 6.6081 6.6083 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 =-0.5000-0.5000-0.6900 ( 6432 PWs) bands (ev): -11.2094 -11.2094 -11.2094 -11.2094 -10.7671 -10.7671 -10.7671 -10.7671 -4.7896 -4.7896 -4.7896 -4.7896 -4.6019 -4.6019 -4.6019 -4.6019 -3.5540 -3.5540 -3.5540 -3.5540 0.5355 0.5355 0.5355 0.5355 0.9497 0.9497 0.9497 0.9497 1.0997 1.0997 1.0997 1.0997 5.2039 5.2039 5.2039 5.2039 6.3914 6.3914 6.3914 6.3914 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 2.6586 ev ! total energy = -97.22130028 Ry Harris-Foulkes estimate = -97.22130028 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -7.13568182 Ry hartree contribution = 14.23620451 Ry xc contribution = -31.72683343 Ry ewald contribution = -72.59498954 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file PH4Br.save init_run : 1.22s CPU 1.35s WALL ( 1 calls) electrons : 25.38s CPU 26.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.95s CPU 0.98s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 21.49s CPU 22.20s WALL ( 8 calls) sum_band : 3.44s CPU 3.50s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.39s CPU 0.40s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 408 calls) cegterg : 20.66s CPU 20.87s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.45s WALL ( 192 calls) addusdens : 0.24s CPU 0.25s WALL ( 8 calls) Called by *egterg: h_psi : 15.39s CPU 15.61s WALL ( 920 calls) s_psi : 0.50s CPU 0.50s WALL ( 920 calls) g_psi : 0.07s CPU 0.03s WALL ( 704 calls) cdiaghg : 3.85s CPU 3.85s WALL ( 896 calls) cegterg:over : 0.51s CPU 0.54s WALL ( 704 calls) cegterg:upda : 0.52s CPU 0.55s WALL ( 704 calls) cegterg:last : 0.14s CPU 0.16s WALL ( 198 calls) cdiaghg:chol : 0.22s CPU 0.23s WALL ( 896 calls) cdiaghg:inve : 0.15s CPU 0.11s WALL ( 896 calls) cdiaghg:para : 0.29s CPU 0.23s WALL ( 1792 calls) Called by h_psi: h_psi:vloc : 14.21s CPU 14.36s WALL ( 920 calls) h_psi:vnl : 1.16s CPU 1.21s WALL ( 920 calls) add_vuspsi : 0.49s CPU 0.57s WALL ( 920 calls) General routines calbec : 0.83s CPU 0.80s WALL ( 1112 calls) fft : 0.06s CPU 0.08s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 15.70s CPU 15.89s WALL ( 106380 calls) interpolate : 0.05s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 5.37s CPU 5.48s WALL ( 106711 calls) PWSCF : 28.89s CPU 32.72s WALL This run was terminated on: 16: 3:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=