Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1: 2 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 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 19 11 3 1131 495 85 Max 20 12 4 1142 514 96 Sum 717 421 137 40985 18181 3261 bravais-lattice index = 14 lattice parameter (alat) = 5.2808 a.u. unit-cell volume = 417.0580 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 6.00 number of Kohn-Sham states= 14 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.280813 celldm(2)= 1.000000 celldm(3)= 2.832006 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.832006 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.353107 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1177022), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1177022), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1177022), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1177022), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1177022), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1177022), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1177022), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1177022), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1177022), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1177022), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1177022), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1177022), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1177022), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1177022), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1177022), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 40985 G-vectors FFT dimensions: ( 32, 32, 90) Smooth grid: 18181 G-vectors FFT dimensions: ( 24, 24, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 146, 14) NL pseudopotentials 0.02 Mb ( 73, 14) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 1140) G-vector shells 0.00 Mb ( 580) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 146, 56) Each subspace H/S matrix 0.00 Mb ( 14, 14) Each matrix 0.01 Mb ( 14, 2, 14) Arrays for rho mixing 0.38 Mb ( 3072, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000108 starting charge 6.00000, renormalised to 6.00000 negative rho (up, down): 1.083E-04 0.000E+00 Starting wfc are 8 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 0.6 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 4.6 negative rho (up, down): 8.867E-05 0.000E+00 total cpu time spent up to now is 1.9 secs total energy = -31.97524829 Ry Harris-Foulkes estimate = -31.98171977 Ry estimated scf accuracy < 0.01340364 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 1.7 negative rho (up, down): 9.453E-05 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -31.97836350 Ry Harris-Foulkes estimate = -31.97862576 Ry estimated scf accuracy < 0.00049385 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 3.9 negative rho (up, down): 9.306E-05 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -31.97871333 Ry Harris-Foulkes estimate = -31.97881464 Ry estimated scf accuracy < 0.00015563 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 3.0 negative rho (up, down): 9.205E-05 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -31.97875937 Ry Harris-Foulkes estimate = -31.97881178 Ry estimated scf accuracy < 0.00012287 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 1.0 negative rho (up, down): 9.342E-05 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -31.97875060 Ry Harris-Foulkes estimate = -31.97876633 Ry estimated scf accuracy < 0.00002652 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 3.0 negative rho (up, down): 9.294E-05 0.000E+00 total cpu time spent up to now is 4.1 secs total energy = -31.97876700 Ry Harris-Foulkes estimate = -31.97876850 Ry estimated scf accuracy < 0.00000521 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 1.0 negative rho (up, down): 9.190E-05 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -31.97876590 Ry Harris-Foulkes estimate = -31.97876713 Ry estimated scf accuracy < 0.00000216 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 3.0 negative rho (up, down): 9.217E-05 0.000E+00 total cpu time spent up to now is 4.9 secs total energy = -31.97876662 Ry Harris-Foulkes estimate = -31.97876668 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 3.0 negative rho (up, down): 9.203E-05 0.000E+00 total cpu time spent up to now is 5.3 secs total energy = -31.97876664 Ry Harris-Foulkes estimate = -31.97876665 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-10, avg # of iterations = 2.6 negative rho (up, down): 9.204E-05 0.000E+00 total cpu time spent up to now is 5.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2277 PWs) bands (ev): -23.2893 -23.2893 -8.1911 -8.1911 -7.2132 -7.2132 -7.1857 -7.1857 0.5971 0.5971 2.6830 2.6830 3.9006 3.9006 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1177 ( 2256 PWs) bands (ev): -23.2893 -23.2893 -8.1917 -8.1917 -7.2132 -7.2132 -7.1857 -7.1857 0.9041 0.9041 1.7680 1.7680 5.2080 5.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 2261 PWs) bands (ev): -23.2355 -23.2355 -8.1323 -8.1323 -7.5090 -7.5090 -7.1737 -7.1737 0.9255 0.9255 2.9240 2.9240 4.2539 4.2539 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1177 ( 2265 PWs) bands (ev): -23.2355 -23.2355 -8.1329 -8.1329 -7.5090 -7.5090 -7.1737 -7.1737 1.2225 1.2225 2.0681 2.0681 5.4940 5.4940 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 2290 PWs) bands (ev): -23.1018 -23.1018 -8.2029 -8.2029 -7.9861 -7.9861 -7.1126 -7.1126 1.8688 1.8688 3.6454 3.6454 5.2389 5.2389 occupation numbers 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 0.1177 ( 2266 PWs) bands (ev): -23.1018 -23.1018 -8.2029 -8.2029 -7.9864 -7.9864 -7.1126 -7.1126 2.1323 2.1323 2.9419 2.9419 6.2946 6.2946 occupation numbers 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 0.3750-0.0000 ( 2278 PWs) bands (ev): -22.9621 -22.9621 -8.8401 -8.8401 -7.8362 -7.8362 -7.0502 -7.0502 3.3745 3.3745 4.8324 4.8324 6.6961 6.6961 occupation numbers 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 0.3750 0.1177 ( 2282 PWs) bands (ev): -22.9621 -22.9621 -8.8401 -8.8401 -7.8364 -7.8364 -7.0502 -7.0502 3.5803 3.5803 4.3379 4.3379 7.3406 7.3406 occupation numbers 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 ( 2252 PWs) bands (ev): -22.9023 -22.9023 -9.0920 -9.0920 -7.7724 -7.7724 -7.0241 -7.0241 5.3930 5.3930 5.4275 5.4275 6.0408 6.0408 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1177 ( 2280 PWs) bands (ev): -22.9023 -22.9023 -9.0920 -9.0920 -7.7725 -7.7725 -7.0241 -7.0241 5.3573 5.3573 5.7102 5.7102 5.9943 5.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 2272 PWs) bands (ev): -23.1825 -23.1825 -8.0757 -8.0757 -7.5256 -7.5256 -7.4243 -7.4243 1.2468 1.2468 3.1672 3.1672 4.5927 4.5927 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1177 ( 2267 PWs) bands (ev): -23.1825 -23.1825 -8.0762 -8.0762 -7.5256 -7.5256 -7.4243 -7.4243 1.5329 1.5329 2.3650 2.3650 5.7716 5.7716 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 2272 PWs) bands (ev): -23.0509 -23.0509 -8.1593 -8.1593 -7.9348 -7.9348 -7.3879 -7.3879 2.1755 2.1755 3.8960 3.8960 5.5373 5.5373 occupation numbers 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 = 0.1250 0.2500 0.1177 ( 2269 PWs) bands (ev): -23.0509 -23.0509 -8.1593 -8.1593 -7.9351 -7.9351 -7.3879 -7.3879 2.4286 2.4286 3.2292 3.2292 6.5541 6.5541 occupation numbers 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 = 0.1250 0.3750-0.0000 ( 2277 PWs) bands (ev): -22.9135 -22.9135 -8.7807 -8.7807 -7.7908 -7.7908 -7.3100 -7.3100 3.6647 3.6647 5.0970 5.0970 6.9128 6.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1177 ( 2268 PWs) bands (ev): -22.9135 -22.9135 -8.7807 -8.7807 -7.7909 -7.7909 -7.3100 -7.3100 3.8658 3.8658 4.6097 4.6097 7.5814 7.5814 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 2276 PWs) bands (ev): -22.8547 -22.8547 -9.0272 -9.0272 -7.7295 -7.7295 -7.2769 -7.2769 5.6103 5.6103 5.7457 5.7457 6.3388 6.3388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1177 ( 2278 PWs) bands (ev): -22.8547 -22.8547 -9.0272 -9.0272 -7.7295 -7.7295 -7.2769 -7.2769 5.6345 5.6345 6.0136 6.0136 6.1848 6.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9866 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 2252 PWs) bands (ev): -22.9246 -22.9246 -8.1210 -8.1210 -7.9464 -7.9464 -7.8072 -7.8072 3.0698 3.0698 4.6469 4.6469 6.3587 6.3587 occupation numbers 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 k = 0.2500 0.2500 0.1177 ( 2269 PWs) bands (ev): -22.9246 -22.9246 -8.1210 -8.1210 -7.9464 -7.9464 -7.8074 -7.8074 3.2965 3.2965 4.0637 4.0637 7.2891 7.2891 occupation numbers 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 k = 0.2500 0.3750-0.0000 ( 2264 PWs) bands (ev): -22.7930 -22.7930 -8.6340 -8.6340 -7.9061 -7.9061 -7.6776 -7.6776 4.5055 4.5055 5.8879 5.8879 7.4590 7.4590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6172 0.6172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1177 ( 2260 PWs) bands (ev): -22.7930 -22.7930 -8.6340 -8.6340 -7.9060 -7.9060 -7.6777 -7.6777 4.7030 4.7030 5.3869 5.3869 8.2114 8.2114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6186 0.6186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 2254 PWs) bands (ev): -22.7369 -22.7369 -8.8660 -8.8660 -7.8592 -7.8592 -7.6225 -7.6225 6.1945 6.1945 6.6753 6.6753 7.2306 7.2306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1177 ( 2262 PWs) bands (ev): -22.7369 -22.7369 -8.8660 -8.8660 -7.8592 -7.8592 -7.6225 -7.6225 6.3495 6.3495 6.8029 6.8029 6.8961 6.8961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 2266 PWs) bands (ev): -22.6678 -22.6678 -8.5150 -8.5150 -8.4309 -8.4309 -7.5629 -7.5629 5.7963 5.7963 7.1909 7.1909 8.0773 8.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1177 ( 2273 PWs) bands (ev): -22.6678 -22.6678 -8.5150 -8.5150 -8.4309 -8.4309 -7.5630 -7.5630 6.0015 6.0015 6.5828 6.5828 8.8681 8.8682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 2262 PWs) bands (ev): -22.6144 -22.6144 -8.6978 -8.6978 -8.4060 -8.4060 -7.5143 -7.5143 6.8739 6.8739 8.1765 8.1765 8.7002 8.7002 occupation numbers 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 = 0.3750-0.5000 0.1177 ( 2270 PWs) bands (ev): -22.6144 -22.6144 -8.6978 -8.6978 -8.4060 -8.4060 -7.5144 -7.5144 6.9642 6.9642 8.1556 8.1556 8.3052 8.3052 occupation numbers 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 ( 2296 PWs) bands (ev): -22.5622 -22.5622 -8.6371 -8.6371 -8.6135 -8.6135 -7.4685 -7.4685 7.1782 7.1782 10.1511 10.1514 10.1545 10.1551 occupation numbers 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 0.1177 ( 2276 PWs) bands (ev): -22.5622 -22.5622 -8.6371 -8.6371 -8.6134 -8.6134 -7.4685 -7.4685 7.2031 7.2031 9.8474 9.8475 9.8477 9.8477 occupation numbers 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 -7.6711 ev ! total energy = -31.97876665 Ry Harris-Foulkes estimate = -31.97876665 Ry estimated scf accuracy < 6.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -40.14387167 Ry hartree contribution = 21.40839601 Ry xc contribution = -6.87183810 Ry ewald contribution = -6.37126083 Ry smearing contrib. (-TS) = -0.00019206 Ry convergence has been achieved in 10 iterations Writing output data file O2.save init_run : 0.17s CPU 0.21s WALL ( 1 calls) electrons : 4.89s CPU 5.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.11s CPU 0.13s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 4.30s CPU 4.50s WALL ( 11 calls) sum_band : 0.50s CPU 0.53s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 11 calls) v_h : 0.02s CPU 0.00s WALL ( 11 calls) v_xc : 0.01s CPU 0.02s WALL ( 11 calls) newd : 0.01s CPU 0.03s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.01s WALL ( 690 calls) cegterg : 4.19s CPU 4.34s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.02s WALL ( 330 calls) addusdens : 0.02s CPU 0.03s WALL ( 11 calls) Called by *egterg: h_psi : 2.31s CPU 2.29s WALL ( 1379 calls) s_psi : 0.02s CPU 0.02s WALL ( 1379 calls) g_psi : 0.02s CPU 0.01s WALL ( 1019 calls) cdiaghg : 1.56s CPU 1.74s WALL ( 1319 calls) cegterg:over : 0.06s CPU 0.11s WALL ( 1019 calls) cegterg:upda : 0.12s CPU 0.09s WALL ( 1019 calls) cegterg:last : 0.06s CPU 0.04s WALL ( 356 calls) cdiaghg:chol : 0.10s CPU 0.11s WALL ( 1319 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1319 calls) cdiaghg:para : 0.11s CPU 0.14s WALL ( 2638 calls) Called by h_psi: h_psi:vloc : 2.22s CPU 2.21s WALL ( 1379 calls) h_psi:vnl : 0.08s CPU 0.08s WALL ( 1379 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 1379 calls) General routines calbec : 0.06s CPU 0.07s WALL ( 1709 calls) fft : 0.05s CPU 0.05s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 2.45s CPU 2.44s WALL ( 59816 calls) interpolate : 0.03s CPU 0.02s WALL ( 88 calls) Parallel routines fft_scatter : 1.37s CPU 1.30s WALL ( 60239 calls) PWSCF : 5.74s CPU 6.79s WALL This run was terminated on: 21: 1: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=