Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 5 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 53 53 15 1791 1791 261 Max 54 54 16 1796 1796 265 Sum 1941 1941 545 64589 64589 9459 bravais-lattice index = 14 lattice parameter (alat) = 8.7513 a.u. unit-cell volume = 670.2254 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.751321 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Co 17.00 58.93320 Co( 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 and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 64589 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 472, 100) NL pseudopotentials 0.69 Mb ( 236, 192) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1794) G-vector shells 0.00 Mb ( 389) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 472, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.59 Mb ( 192, 2, 100) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 83.99603, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 7.4 secs total energy = -1171.11770574 Ry Harris-Foulkes estimate = -1171.78820368 Ry estimated scf accuracy < 0.92138323 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.4 secs total energy = -1170.80744880 Ry Harris-Foulkes estimate = -1171.72045409 Ry estimated scf accuracy < 2.29478632 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.0 total cpu time spent up to now is 16.8 secs total energy = -1171.27573868 Ry Harris-Foulkes estimate = -1171.55017627 Ry estimated scf accuracy < 1.06306158 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.0 total cpu time spent up to now is 20.4 secs total energy = -1171.40166607 Ry Harris-Foulkes estimate = -1171.40233244 Ry estimated scf accuracy < 0.00121352 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 5.3 total cpu time spent up to now is 27.2 secs total energy = -1171.40334755 Ry Harris-Foulkes estimate = -1171.40348531 Ry estimated scf accuracy < 0.00041820 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 1.4 total cpu time spent up to now is 30.6 secs total energy = -1171.40336927 Ry Harris-Foulkes estimate = -1171.40337958 Ry estimated scf accuracy < 0.00002591 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.8 total cpu time spent up to now is 35.2 secs total energy = -1171.40337546 Ry Harris-Foulkes estimate = -1171.40337621 Ry estimated scf accuracy < 0.00000314 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 1.1 total cpu time spent up to now is 38.5 secs total energy = -1171.40337558 Ry Harris-Foulkes estimate = -1171.40337566 Ry estimated scf accuracy < 0.00000034 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-10, avg # of iterations = 2.5 total cpu time spent up to now is 42.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8217 PWs) bands (ev): -76.8098 -76.8098 -76.8017 -76.8017 -76.8017 -76.8017 -76.8017 -76.8017 -42.5140 -42.5140 -42.5140 -42.5140 -42.5128 -42.5128 -42.4889 -42.4889 -40.8087 -40.8087 -40.7999 -40.7999 -40.7999 -40.7999 -40.7894 -40.7894 -40.7649 -40.7649 -40.7649 -40.7649 -40.7383 -40.7383 -40.7383 -40.7383 1.3284 1.3284 6.3391 6.3391 6.3421 6.3421 6.3421 6.3421 9.8629 9.8629 9.8629 9.8629 9.8826 9.8826 11.4760 11.4760 11.4760 11.4760 11.4972 11.4972 11.9221 11.9221 12.1841 12.1841 12.1841 12.1841 12.4379 12.4379 12.4379 12.4379 12.4402 12.4402 12.9641 12.9641 12.9641 12.9641 12.9874 12.9874 14.0979 14.0979 14.1536 14.1536 14.1536 14.1536 14.2103 14.2103 14.2103 14.2103 14.7693 14.7693 14.8265 14.8265 14.8265 14.8265 16.6845 16.6845 16.6845 16.6845 16.6981 16.6981 17.7043 17.7043 17.7043 17.7043 18.3137 18.3137 18.4139 18.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9167 0.9167 0.9167 0.9167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 8105 PWs) bands (ev): -76.8081 -76.8081 -76.8015 -76.8015 -76.7998 -76.7998 -76.7991 -76.7991 -42.5162 -42.5152 -42.5140 -42.5133 -42.5084 -42.5078 -42.4904 -42.4904 -40.8119 -40.8046 -40.8029 -40.8023 -40.7960 -40.7944 -40.7928 -40.7877 -40.7722 -40.7661 -40.7588 -40.7553 -40.7418 -40.7400 -40.7385 -40.7381 1.6003 1.6003 5.0810 5.0815 6.5164 6.5191 7.1402 7.1416 9.2644 9.2707 10.0284 10.0430 10.5090 10.5240 10.8287 10.8571 10.9538 10.9591 11.7909 11.8063 12.2015 12.2141 12.2478 12.2947 12.3838 12.3943 12.4264 12.4418 12.5059 12.5069 12.5117 12.5255 12.8531 12.8767 12.9014 12.9216 13.1859 13.1901 13.8609 13.8994 13.9763 13.9875 14.1366 14.1572 14.1967 14.2320 14.3380 14.3673 14.6042 14.6408 14.7180 14.7413 15.3853 15.4068 16.0419 16.0437 16.3117 16.3457 16.7223 16.7811 16.7926 16.8027 18.0211 18.0704 18.6710 18.7244 18.7302 18.7468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 8085 PWs) bands (ev): -76.8061 -76.8061 -76.8035 -76.8035 -76.7989 -76.7989 -76.7987 -76.7987 -42.5165 -42.5154 -42.5154 -42.5143 -42.5017 -42.5015 -42.4952 -42.4951 -40.8123 -40.8095 -40.8013 -40.7974 -40.7971 -40.7931 -40.7928 -40.7893 -40.7725 -40.7676 -40.7504 -40.7472 -40.7447 -40.7431 -40.7427 -40.7414 2.3934 2.3934 3.6246 3.6246 6.9792 6.9863 7.3963 7.4075 9.3016 9.3204 9.9894 9.9922 10.1371 10.1545 10.3046 10.3073 11.5549 11.5689 11.5981 11.6245 12.0952 12.1235 12.2383 12.2661 12.4236 12.4391 12.5194 12.5263 12.5334 12.5470 12.5983 12.6260 12.7886 12.7973 13.0771 13.0981 13.2512 13.2838 13.5261 13.5886 13.9411 13.9627 14.0186 14.0496 14.2467 14.2917 14.2950 14.3278 14.4857 14.5175 14.5402 14.5594 15.7954 15.8008 15.8027 15.8438 15.9426 15.9443 16.0303 16.0676 17.7592 17.7613 18.5784 18.6596 19.0716 19.1683 19.1913 19.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 8120 PWs) bands (ev): -76.8077 -76.8077 -76.8023 -76.8023 -76.8001 -76.8001 -76.7992 -76.7992 -42.5166 -42.5160 -42.5131 -42.5130 -42.5071 -42.5064 -42.4921 -42.4921 -40.8123 -40.8059 -40.8041 -40.8011 -40.7942 -40.7941 -40.7924 -40.7879 -40.7724 -40.7687 -40.7550 -40.7528 -40.7437 -40.7434 -40.7385 -40.7374 1.8682 1.8683 4.9394 4.9402 5.9709 5.9734 7.3639 7.3682 9.2692 9.2742 9.7818 9.8103 10.2559 10.2586 10.9248 10.9378 11.2512 11.2887 11.8235 11.8388 11.9609 11.9724 12.3437 12.3601 12.4415 12.4499 12.4743 12.4808 12.5883 12.5966 12.6950 12.7348 12.7867 12.8057 12.9951 13.0234 13.2525 13.2759 13.8302 13.8630 13.8803 13.9143 14.0210 14.0422 14.1480 14.1872 14.3144 14.3429 14.5076 14.5535 14.7811 14.8002 15.3682 15.4258 15.9616 15.9978 16.2290 16.2616 16.7936 16.8157 16.9659 16.9950 17.5112 17.5225 18.5895 18.6684 18.8938 18.9108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 8096 PWs) bands (ev): -76.8058 -76.8058 -76.8037 -76.8037 -76.7994 -76.7994 -76.7990 -76.7990 -42.5159 -42.5153 -42.5140 -42.5136 -42.5022 -42.5019 -42.4965 -42.4964 -40.8118 -40.8092 -40.8033 -40.8005 -40.7941 -40.7921 -40.7909 -40.7890 -40.7721 -40.7684 -40.7528 -40.7508 -40.7452 -40.7437 -40.7400 -40.7392 2.6465 2.6467 3.8272 3.8275 6.2690 6.2698 7.0253 7.0283 9.4444 9.4702 9.6106 9.6420 10.3627 10.3691 10.6778 10.6991 11.3921 11.4183 11.5931 11.6041 11.9147 11.9505 12.0931 12.1264 12.5282 12.5406 12.5655 12.5838 12.6987 12.7142 12.7937 12.8044 12.9038 12.9145 13.1273 13.1557 13.3406 13.3881 13.5619 13.6214 13.8274 13.8526 13.8807 13.8889 14.1531 14.2007 14.2535 14.3080 14.4549 14.4760 14.6211 14.6547 15.6329 15.6514 15.9899 16.0046 16.1326 16.1656 16.7895 16.8176 17.4667 17.4771 17.5237 17.5592 18.1986 18.2177 18.4811 18.4937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 8106 PWs) bands (ev): -76.8051 -76.8051 -76.8040 -76.8040 -76.8000 -76.8000 -76.7995 -76.7995 -42.5142 -42.5139 -42.5129 -42.5129 -42.5020 -42.5017 -42.4994 -42.4993 -40.8101 -40.8081 -40.8061 -40.8041 -40.7913 -40.7907 -40.7890 -40.7889 -40.7693 -40.7674 -40.7590 -40.7583 -40.7422 -40.7411 -40.7392 -40.7389 3.3564 3.3567 4.0954 4.0955 5.3654 5.3662 5.9972 5.9993 9.8217 9.8322 10.1138 10.1190 10.3212 10.3273 10.7213 10.7311 11.1296 11.1459 11.3722 11.3837 11.7611 11.7695 11.8775 11.9049 12.5923 12.6185 12.7059 12.7169 12.9051 12.9130 12.9803 13.0040 13.1604 13.1961 13.2155 13.2462 13.4163 13.4460 13.5362 13.5687 13.6017 13.6345 13.6729 13.7158 14.0335 14.0604 14.0643 14.1054 14.6405 14.6673 14.8169 14.8260 15.2819 15.2990 15.6130 15.6213 16.3576 16.3668 16.7318 16.7435 17.0623 17.0788 17.2255 17.2389 18.7902 18.8013 19.4519 19.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9572 0.9196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 8120 PWs) bands (ev): -76.8070 -76.8070 -76.8026 -76.8026 -76.8002 -76.8002 -76.7994 -76.7994 -42.5164 -42.5159 -42.5124 -42.5122 -42.5066 -42.5057 -42.4936 -42.4935 -40.8127 -40.8077 -40.8041 -40.7993 -40.7952 -40.7920 -40.7916 -40.7884 -40.7721 -40.7697 -40.7533 -40.7506 -40.7481 -40.7429 -40.7404 -40.7359 2.1322 2.1323 4.9199 4.9211 5.7635 5.7674 7.0968 7.1001 8.9275 8.9337 9.8248 9.8438 10.2167 10.2240 10.8491 10.8798 11.4820 11.4911 11.7711 11.7937 12.1827 12.2119 12.2485 12.2620 12.4091 12.4108 12.4296 12.4680 12.5233 12.5504 12.7933 12.8032 12.9977 13.0299 13.0351 13.0541 13.2511 13.2757 13.7970 13.8220 13.8593 13.8922 13.9736 13.9955 14.0426 14.0435 14.2912 14.3114 14.4578 14.4991 14.8091 14.8232 15.2646 15.3416 15.7888 15.8461 16.1217 16.1625 17.1452 17.1634 17.4552 17.4734 17.7089 17.7211 18.0931 18.1230 18.8822 18.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9753 0.9334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 8077 PWs) bands (ev): -76.8053 -76.8053 -76.8032 -76.8032 -76.7995 -76.7995 -76.7989 -76.7989 -42.5150 -42.5146 -42.5129 -42.5127 -42.5027 -42.5022 -42.4976 -42.4975 -40.8123 -40.8104 -40.8026 -40.7996 -40.7939 -40.7908 -40.7903 -40.7886 -40.7716 -40.7683 -40.7532 -40.7511 -40.7482 -40.7453 -40.7390 -40.7367 2.8951 2.8952 4.0258 4.0261 6.0476 6.0505 6.7559 6.7593 8.6449 8.6509 9.2765 9.2865 10.7623 10.7915 10.9511 10.9818 11.2513 11.2737 11.5237 11.5339 12.1544 12.1746 12.2642 12.2852 12.4346 12.4638 12.5383 12.5580 12.6136 12.6231 12.7947 12.8145 13.0026 13.0214 13.1478 13.1702 13.4118 13.4699 13.5937 13.6463 13.7900 13.8076 13.8411 13.8587 14.0811 14.1019 14.1695 14.2058 14.4599 14.4763 14.6367 14.6633 15.4906 15.5114 15.8690 15.8891 16.2327 16.2614 16.6012 16.6142 17.6744 17.6935 17.8796 17.8934 18.6067 18.6284 19.4372 19.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 8095 PWs) bands (ev): -76.8046 -76.8046 -76.8037 -76.8037 -76.8002 -76.8002 -76.7996 -76.7996 -42.5131 -42.5129 -42.5119 -42.5117 -42.5030 -42.5026 -42.5006 -42.5004 -40.8129 -40.8122 -40.8015 -40.7999 -40.7924 -40.7907 -40.7890 -40.7886 -40.7689 -40.7664 -40.7585 -40.7562 -40.7470 -40.7460 -40.7370 -40.7361 3.5879 3.5881 4.2964 4.2968 5.4432 5.4451 6.0165 6.0183 8.5964 8.6016 9.0681 9.0795 10.2481 10.2635 10.6668 10.6740 11.4904 11.4967 11.7976 11.8094 11.9484 11.9586 12.1236 12.1395 12.4914 12.5087 12.5442 12.5555 12.7444 12.7659 12.8501 12.8832 13.1967 13.2141 13.3686 13.4126 13.4776 13.5176 13.6071 13.6444 13.6729 13.6859 13.7180 13.7832 13.9915 14.0039 14.0354 14.0512 14.5665 14.5861 14.6958 14.7023 15.1440 15.1574 15.3765 15.3898 16.6643 16.6708 16.9653 16.9870 18.1468 18.1717 18.6162 18.6227 19.3300 19.3573 19.6223 19.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 8090 PWs) bands (ev): -76.8037 -76.8037 -76.8029 -76.8029 -76.8009 -76.8009 -76.8004 -76.8004 -42.5108 -42.5105 -42.5098 -42.5094 -42.5049 -42.5043 -42.5035 -42.5031 -40.8154 -40.8151 -40.7973 -40.7944 -40.7944 -40.7909 -40.7899 -40.7895 -40.7655 -40.7626 -40.7586 -40.7540 -40.7534 -40.7519 -40.7354 -40.7351 4.2164 4.2165 4.7099 4.7112 5.3602 5.3637 5.7550 5.7561 8.0534 8.0587 8.4110 8.4253 9.2364 9.2513 9.5994 9.6052 11.9910 12.0014 12.1030 12.1226 12.2461 12.2545 12.2676 12.2694 12.4495 12.4531 12.4681 12.4786 12.5574 12.5640 12.6186 12.6264 13.4382 13.4421 13.5680 13.6206 13.6491 13.6895 13.7307 13.7807 13.8148 13.8248 13.8257 13.8613 13.8823 13.9238 13.9292 13.9578 14.5429 14.5627 14.6082 14.6212 14.8955 14.9076 14.9905 15.0096 17.7279 17.7412 18.2051 18.2815 18.9836 19.1082 19.8452 19.9202 20.0100 20.0286 20.0725 20.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0648 0.0276 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 8096 PWs) bands (ev): -76.8058 -76.8058 -76.8036 -76.8036 -76.7995 -76.7995 -76.7990 -76.7990 -42.5159 -42.5153 -42.5140 -42.5137 -42.5022 -42.5018 -42.4965 -42.4963 -40.8118 -40.8093 -40.8032 -40.8006 -40.7941 -40.7922 -40.7909 -40.7889 -40.7721 -40.7684 -40.7527 -40.7509 -40.7451 -40.7435 -40.7402 -40.7391 2.6466 2.6467 3.8272 3.8274 6.2683 6.2720 7.0244 7.0312 9.4617 9.4804 9.6585 9.6762 10.2970 10.3007 10.5155 10.5318 11.4021 11.4248 11.6857 11.6968 12.1461 12.1667 12.2882 12.2942 12.4088 12.4286 12.5879 12.5994 12.6384 12.6475 12.7826 12.7961 12.8462 12.8553 13.0899 13.1069 13.3225 13.3697 13.5404 13.6005 13.8629 13.8798 13.9038 13.9140 14.1394 14.1814 14.2494 14.2840 14.4338 14.4654 14.5995 14.6306 15.5394 15.5832 15.7538 15.7890 16.4269 16.4468 16.8583 16.8730 17.0487 17.0735 17.8058 17.8592 18.4757 18.4937 18.6312 18.6725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.8591 ev ! total energy = -1171.40337563 Ry Harris-Foulkes estimate = -1171.40337563 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -750.39414506 Ry hartree contribution = 420.90652503 Ry xc contribution = -143.33791228 Ry ewald contribution = -698.57773471 Ry smearing contrib. (-TS) = -0.00010861 Ry convergence has been achieved in 9 iterations Writing output data file CoGe.save init_run : 3.75s CPU 1.97s WALL ( 1 calls) electrons : 71.94s CPU 39.93s WALL ( 1 calls) Called by init_run: wfcinit : 3.16s CPU 1.63s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 61.73s CPU 34.59s WALL ( 9 calls) sum_band : 8.32s CPU 4.36s WALL ( 9 calls) v_of_rho : 0.23s CPU 0.12s WALL ( 10 calls) v_h : 0.15s CPU 0.08s WALL ( 10 calls) v_xc : 0.08s CPU 0.04s WALL ( 10 calls) newd : 1.83s CPU 0.93s WALL ( 10 calls) mix_rho : 0.08s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.11s WALL ( 209 calls) cegterg : 59.48s CPU 33.43s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.10s WALL ( 99 calls) addusdens : 0.09s CPU 0.05s WALL ( 9 calls) Called by *egterg: h_psi : 39.03s CPU 20.87s WALL ( 369 calls) s_psi : 2.37s CPU 1.24s WALL ( 369 calls) g_psi : 0.06s CPU 0.05s WALL ( 259 calls) cdiaghg : 11.89s CPU 7.68s WALL ( 358 calls) cegterg:over : 3.16s CPU 1.79s WALL ( 259 calls) cegterg:upda : 2.38s CPU 1.30s WALL ( 259 calls) cegterg:last : 0.64s CPU 0.48s WALL ( 99 calls) cdiaghg:chol : 0.74s CPU 0.46s WALL ( 358 calls) cdiaghg:inve : 0.50s CPU 0.33s WALL ( 358 calls) cdiaghg:para : 0.83s CPU 0.56s WALL ( 716 calls) Called by h_psi: h_psi:vloc : 31.59s CPU 16.95s WALL ( 369 calls) h_psi:vnl : 7.29s CPU 3.84s WALL ( 369 calls) add_vuspsi : 4.18s CPU 2.20s WALL ( 369 calls) General routines calbec : 4.31s CPU 2.26s WALL ( 468 calls) fft : 0.16s CPU 0.08s WALL ( 186 calls) fftw : 35.74s CPU 19.16s WALL ( 126300 calls) Parallel routines fft_scatter : 16.15s CPU 8.76s WALL ( 126486 calls) PWSCF : 1m18.16s CPU 0m44.60s WALL This run was terminated on: 15:41:50 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=