Program PWSCF v.5.1.1 starts on 28Aug2015 at 18: 1:48 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 35 10 2504 1083 170 Max 63 36 11 2508 1102 175 Sum 2957 1693 489 120281 52515 8217 bravais-lattice index = 14 lattice parameter (alat) = 10.6392 a.u. unit-cell volume = 1204.2640 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.639157 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for O read from file: /home/autes/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 PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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) C 4.00 12.01070 C( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 120281 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 52515 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 300, 48) NL pseudopotentials 0.26 Mb ( 150, 112) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2505) G-vector shells 0.00 Mb ( 578) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 300, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.16 Mb ( 112, 2, 48) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 39.99983, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 55.0 secs per-process dynamical memory: 25.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 61.9 secs total energy = -178.80893119 Ry Harris-Foulkes estimate = -179.15471339 Ry estimated scf accuracy < 0.95544269 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 2.0 total cpu time spent up to now is 64.7 secs total energy = -178.73114639 Ry Harris-Foulkes estimate = -178.86669089 Ry estimated scf accuracy < 0.27497831 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 4.0 total cpu time spent up to now is 68.4 secs total energy = -178.78291118 Ry Harris-Foulkes estimate = -178.87360494 Ry estimated scf accuracy < 0.14220488 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 4.0 total cpu time spent up to now is 72.7 secs total energy = -178.71223414 Ry Harris-Foulkes estimate = -178.99500187 Ry estimated scf accuracy < 0.57257293 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 4.0 total cpu time spent up to now is 76.7 secs total energy = -178.83560145 Ry Harris-Foulkes estimate = -178.84395505 Ry estimated scf accuracy < 0.01755064 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 3.0 total cpu time spent up to now is 79.6 secs total energy = -178.83743263 Ry Harris-Foulkes estimate = -178.83846861 Ry estimated scf accuracy < 0.00204530 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-06, avg # of iterations = 4.5 total cpu time spent up to now is 83.3 secs total energy = -178.83886554 Ry Harris-Foulkes estimate = -178.83911877 Ry estimated scf accuracy < 0.00086686 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 1.4 total cpu time spent up to now is 85.4 secs total energy = -178.83875765 Ry Harris-Foulkes estimate = -178.83889688 Ry estimated scf accuracy < 0.00033107 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.28E-07, avg # of iterations = 3.5 total cpu time spent up to now is 88.3 secs total energy = -178.83888901 Ry Harris-Foulkes estimate = -178.83888790 Ry estimated scf accuracy < 0.00002316 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-08, avg # of iterations = 5.3 total cpu time spent up to now is 91.9 secs total energy = -178.83888724 Ry Harris-Foulkes estimate = -178.83889913 Ry estimated scf accuracy < 0.00004355 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 94.6 secs total energy = -178.83888550 Ry Harris-Foulkes estimate = -178.83888875 Ry estimated scf accuracy < 0.00001592 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 3.1 total cpu time spent up to now is 97.4 secs total energy = -178.83888794 Ry Harris-Foulkes estimate = -178.83888830 Ry estimated scf accuracy < 0.00000146 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-09, avg # of iterations = 3.5 total cpu time spent up to now is 100.3 secs total energy = -178.83888787 Ry Harris-Foulkes estimate = -178.83888817 Ry estimated scf accuracy < 0.00000055 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 103.8 secs total energy = -178.83888807 Ry Harris-Foulkes estimate = -178.83888808 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 1.8 total cpu time spent up to now is 106.3 secs total energy = -178.83888803 Ry Harris-Foulkes estimate = -178.83888808 Ry estimated scf accuracy < 0.00000024 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 1.0 total cpu time spent up to now is 108.3 secs total energy = -178.83888800 Ry Harris-Foulkes estimate = -178.83888803 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 2.5 total cpu time spent up to now is 110.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -25.9308 -25.9308 -25.8886 -25.8886 -25.8886 -25.8886 -25.8886 -25.8886 -9.6160 -9.6160 -9.6160 -9.6160 -9.6139 -9.6139 -9.4995 -9.4995 -8.1144 -8.1144 -8.1005 -8.1005 -8.1005 -8.1005 -7.9342 -7.9342 -7.9342 -7.9342 -7.8197 -7.8197 -7.8027 -7.8027 -7.8027 -7.8027 -5.2852 -5.2852 -4.1632 -4.1632 -4.1632 -4.1632 -4.1627 -4.1627 2.5497 2.5497 2.5566 2.5566 2.5566 2.5566 3.3669 3.3710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 6559 PWs) bands (ev): -25.9253 -25.9253 -25.8975 -25.8975 -25.8878 -25.8878 -25.8857 -25.8857 -9.6229 -9.6212 -9.6155 -9.6145 -9.5896 -9.5887 -9.5139 -9.5139 -8.1346 -8.1239 -8.1031 -8.0984 -8.0583 -8.0518 -7.9466 -7.9414 -7.9211 -7.9188 -7.8625 -7.8618 -7.8453 -7.8403 -7.8225 -7.8125 -5.1097 -5.1097 -4.3615 -4.3614 -4.1450 -4.1447 -4.1055 -4.1051 2.3590 2.3649 2.5417 2.5451 2.9733 2.9746 3.2409 3.2456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 6528 PWs) bands (ev): -25.9118 -25.9118 -25.9118 -25.9118 -25.8863 -25.8863 -25.8863 -25.8863 -9.6185 -9.6185 -9.6170 -9.6170 -9.5498 -9.5498 -9.5495 -9.5495 -8.1211 -8.1211 -8.1112 -8.1112 -7.9902 -7.9902 -7.9833 -7.9833 -7.9048 -7.9048 -7.8967 -7.8967 -7.8672 -7.8672 -7.8574 -7.8574 -4.7231 -4.7231 -4.7231 -4.7231 -4.1125 -4.1125 -4.1120 -4.1120 2.4222 2.4222 2.4284 2.4284 3.2100 3.2100 3.2142 3.2143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 6568 PWs) bands (ev): -25.9206 -25.9206 -25.8995 -25.8994 -25.8901 -25.8901 -25.8861 -25.8861 -9.6232 -9.6222 -9.6083 -9.6079 -9.5857 -9.5847 -9.5278 -9.5277 -8.1331 -8.1263 -8.1219 -8.1193 -8.0285 -8.0159 -7.9450 -7.9378 -7.9268 -7.9220 -7.9157 -7.9066 -7.8485 -7.8401 -7.8122 -7.8061 -4.9680 -4.9679 -4.3896 -4.3894 -4.2158 -4.2156 -4.1204 -4.1203 2.3798 2.3837 2.6005 2.6017 3.0386 3.0440 3.2802 3.2841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 6558 PWs) bands (ev): -25.9094 -25.9094 -25.9094 -25.9094 -25.8887 -25.8887 -25.8887 -25.8887 -9.6152 -9.6152 -9.6140 -9.6140 -9.5595 -9.5595 -9.5590 -9.5590 -8.1288 -8.1288 -8.1223 -8.1223 -8.0059 -8.0059 -8.0016 -8.0016 -7.8992 -7.8992 -7.8914 -7.8914 -7.8451 -7.8451 -7.8392 -7.8392 -4.6492 -4.6492 -4.6489 -4.6489 -4.1843 -4.1843 -4.1838 -4.1838 2.5147 2.5147 2.5209 2.5209 3.1279 3.1279 3.1346 3.1346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 6536 PWs) bands (ev): -25.9061 -25.9061 -25.9061 -25.9061 -25.8919 -25.8919 -25.8919 -25.8919 -9.6098 -9.6098 -9.6098 -9.6098 -9.5705 -9.5705 -9.5705 -9.5705 -8.1325 -8.1325 -8.1325 -8.1325 -8.0203 -8.0203 -8.0203 -8.0203 -7.8890 -7.8890 -7.8890 -7.8890 -7.8258 -7.8258 -7.8258 -7.8258 -4.5372 -4.5372 -4.5372 -4.5372 -4.2936 -4.2936 -4.2936 -4.2936 2.6252 2.6252 2.6252 2.6252 3.0483 3.0483 3.0484 3.0484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 6571 PWs) bands (ev): -25.9166 -25.9166 -25.8999 -25.8999 -25.8921 -25.8921 -25.8876 -25.8876 -9.6232 -9.6222 -9.6048 -9.6043 -9.5886 -9.5873 -9.5419 -9.5416 -8.1396 -8.1393 -8.1217 -8.1196 -8.0349 -8.0230 -7.9862 -7.9833 -7.9044 -7.9033 -7.9013 -7.8954 -7.8348 -7.8251 -7.8042 -7.7959 -4.8551 -4.8551 -4.3978 -4.3974 -4.2657 -4.2652 -4.1675 -4.1674 2.4382 2.4410 2.6706 2.6737 3.0624 3.0699 3.3040 3.3099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 6546 PWs) bands (ev): -25.9071 -25.9071 -25.9071 -25.9071 -25.8909 -25.8909 -25.8909 -25.8909 -9.6152 -9.6152 -9.6141 -9.6141 -9.5708 -9.5708 -9.5701 -9.5701 -8.1355 -8.1355 -8.1277 -8.1277 -8.0378 -8.0378 -8.0301 -8.0301 -7.8752 -7.8752 -7.8680 -7.8680 -7.8214 -7.8214 -7.8131 -7.8131 -4.5950 -4.5950 -4.5947 -4.5947 -4.2443 -4.2443 -4.2438 -4.2438 2.6003 2.6003 2.6054 2.6054 3.1540 3.1540 3.1590 3.1590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 6536 PWs) bands (ev): -25.9040 -25.9040 -25.9040 -25.9040 -25.8939 -25.8939 -25.8939 -25.8939 -9.6125 -9.6125 -9.6119 -9.6119 -9.5845 -9.5845 -9.5838 -9.5838 -8.1338 -8.1338 -8.1281 -8.1281 -8.0687 -8.0687 -8.0627 -8.0627 -7.8409 -7.8409 -7.8360 -7.8360 -7.8098 -7.8098 -7.8042 -7.8042 -4.5086 -4.5086 -4.5085 -4.5085 -4.3361 -4.3361 -4.3360 -4.3360 2.7302 2.7302 2.7314 2.7314 3.0585 3.0585 3.0616 3.0616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 6704 PWs) bands (ev): -25.8990 -25.8990 -25.8990 -25.8990 -25.8990 -25.8990 -25.8990 -25.8990 -9.6067 -9.6067 -9.6067 -9.6067 -9.6067 -9.6067 -9.6049 -9.6049 -8.1238 -8.1238 -8.1095 -8.1095 -8.1095 -8.1095 -8.1095 -8.1095 -7.7985 -7.7985 -7.7985 -7.7985 -7.7985 -7.7985 -7.7860 -7.7860 -4.4294 -4.4294 -4.4294 -4.4294 -4.4294 -4.4294 -4.4291 -4.4291 2.9494 2.9494 2.9557 2.9557 2.9557 2.9557 2.9557 2.9557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 6558 PWs) bands (ev): -25.9094 -25.9094 -25.9094 -25.9094 -25.8887 -25.8887 -25.8887 -25.8887 -9.6154 -9.6154 -9.6141 -9.6141 -9.5593 -9.5593 -9.5588 -9.5588 -8.1336 -8.1336 -8.1248 -8.1248 -7.9922 -7.9922 -7.9835 -7.9835 -7.9207 -7.9207 -7.9133 -7.9133 -7.8378 -7.8378 -7.8278 -7.8278 -4.6489 -4.6489 -4.6488 -4.6488 -4.1845 -4.1845 -4.1841 -4.1841 2.5037 2.5037 2.5087 2.5087 3.2050 3.2050 3.2076 3.2077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.2713 ev ! total energy = -178.83888802 Ry Harris-Foulkes estimate = -178.83888802 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -141.62618323 Ry hartree contribution = 81.59113347 Ry xc contribution = -47.47599384 Ry ewald contribution = -71.32784441 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file CO.save init_run : 4.53s CPU 24.15s WALL ( 1 calls) electrons : 51.37s CPU 56.22s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 4.77s WALL ( 1 calls) potinit : 0.65s CPU 2.55s WALL ( 1 calls) Called by electrons: c_bands : 42.11s CPU 43.18s WALL ( 17 calls) sum_band : 6.57s CPU 7.07s WALL ( 17 calls) v_of_rho : 0.54s CPU 1.61s WALL ( 18 calls) v_h : 0.02s CPU 0.04s WALL ( 18 calls) v_xc : 0.50s CPU 1.00s WALL ( 18 calls) newd : 1.77s CPU 2.37s WALL ( 18 calls) mix_rho : 0.45s CPU 1.87s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.14s WALL ( 385 calls) cegterg : 40.86s CPU 41.49s WALL ( 187 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.30s WALL ( 187 calls) addusdens : 0.77s CPU 0.84s WALL ( 17 calls) Called by *egterg: h_psi : 23.05s CPU 24.97s WALL ( 753 calls) s_psi : 1.56s CPU 1.69s WALL ( 753 calls) g_psi : 0.06s CPU 0.18s WALL ( 555 calls) cdiaghg : 8.69s CPU 8.79s WALL ( 742 calls) cegterg:over : 3.54s CPU 3.33s WALL ( 555 calls) cegterg:upda : 0.80s CPU 1.01s WALL ( 555 calls) cegterg:last : 0.36s CPU 0.43s WALL ( 187 calls) Called by h_psi: h_psi:vloc : 18.86s CPU 19.80s WALL ( 753 calls) h_psi:vnl : 4.14s CPU 5.08s WALL ( 753 calls) add_vuspsi : 1.08s CPU 1.45s WALL ( 753 calls) General routines calbec : 4.16s CPU 4.48s WALL ( 940 calls) fft : 1.41s CPU 2.79s WALL ( 542 calls) ffts : 0.09s CPU 0.10s WALL ( 140 calls) fftw : 20.97s CPU 21.26s WALL ( 115820 calls) interpolate : 0.35s CPU 0.36s WALL ( 140 calls) Parallel routines fft_scatter : 15.76s CPU 16.03s WALL ( 116502 calls) PWSCF : 1m 1.02s CPU 1m58.01s WALL This run was terminated on: 18: 3:43 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=